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RN","NAME","Preferred_name","IUPAC Name","SMILES","Log VP","CID","IUPAC Name Allowed","IUPAC Name CAS-like Style","IUPAC Name Markup","IUPAC Name Preferred","IUPAC Name Systematic","IUPAC Name Traditional","InChI","InChIKey","Molecular Formula","Molecular Weight","Canonical SMILES","PubChem URL","Subset"
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1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)C(=NOCC)CC)O)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/135993077","Train"
"Row15",0,0,0,1,3,0,0,0,0,0,0,19,5,5,0.178571,2,17,38.5,9,0,0,0,0,16,5,1,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,377.189,11.0938,34,25,37,28,4,0,3,172.974,66.8348,1.96573,10,0.0000909345,18.6107,1.94805,2.10524,43,116.649,108.56,0.20719,26.4984,0.779364,34.8627,1.02537,35.7935,1.05275,42.328,1.24494,29.109,0.856148,138,422.21,302,22,770.306,55.6667,5971,10694.2,6245,19201.6,23.4391,134.242,1357,4.52333,96.8095,59.7449,968.347,95.3203,2271,29.8725,2.18541,3193,21606,14.3707,135.859,14235,986.393,985.165,1178.9,995.862,995.312,983.537,1247.85,1.56719,2.56424,2.56529,2.3738,2.5549,2.5565,2.56587,2.67486,2.13625,6.14413,30.7706,120.913,60.358,2.41432,17.5517,12.0417,11.2821,9.65963,8.46654,6.80556,0.702067,0.430061,0.275173,0.169467,0.105832,0.0654381,13.8699,7.7681,5.92569,4.06307,2.93014,1.85942,0.554796,0.277432,0.144529,0.071282,0.0366267,0.017879,16.885,11.6568,10.7627,9.26356,8.0495,6.5058,0.832296,82.4818,3.54078,225.59,56.0964,15.9151,6.04837,2.72637,3.85042,443,204,8.16,1.2864,18.7328,71,939,81,0.592905,0.353812,0.20227,0.113204,1,2,0.371508,2.42849,3.1435,8.03248,943.049,10900.1,4.48386,4.61378,1.59171,5.64478,2.99758,2.14362,31.6948,0.213355,0.316588,0.649157,1.96573,66.8348,0.386387,3.12173,0.352923,2.77114,94.2188,0.5447,2.31632,0.497525,4.31497,146.709,0.848158,0.77249,0.774701,4.96982,168.974,0.976875,0.117647,0.89227,5.08746,172.974,1,-0.00000000000000355271,0.913392,5.02864,170.974,0.988438,0.0588235,0.902831,2.52279,6.95655,81.4408,81.3207,97.5667,105.304,82.4174,82.3372,81.4711,2.59174,2.6518,-0.701612,-3.93471,1.81001,1.93491,1.83751,166.084,165.784,200.682,218.671,168.901,168.598,167.116,0,41.4255,155.419,0,0,0,0,0,0,0,0,41.4255,155.419,0,0,0,90.463,0,0,0,41,57,80,104,119,140,157,167,154,137.875,254.313,422.25,583.5,889.313,1348.03,2008.13,2583.98,1603,47270.3,29.4887,514.921,51.4731,25.0295,25.2845,14,19,0,0,34,62,0,0,0,0,0,5,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,4,0,0,0,0,0,28,69,167,416,1027,2573,4305,25,56,0,220,10,1046,35.6076,55.6482,61.9274,68.9571,66.7399,59.6769,55.5788,37.9812,27.7775,42.1064,46.9254,45.8389,46.4182,46.9536,40.9353,26.6612,40.5044,66.7141,84.0686,83.4193,84.3158,83.8214,79.8955,61.7187,46.3728,70.2224,76.9065,76.0737,72.8182,76.9855,68.2051,42.5893,0.0178294,0.37007,-0.0409037,0.108725,-0.221463,0.0637954,-0.0779062,0.0470663,0.266028,0.395817,0.216628,0.195633,0.526793,0.530895,0.709212,0.723346,0.561861,0.573433,0.400238,0.401161,0.496733,0.791789,0.811188,0.643906,0.0874048,0.149084,0.152963,0.370477,0.261316,0.179597,0.383058,0.480747,0.52419,0.648041,0.780707,0.655284,0.681824,1.1075,1.65001,1.78246,0.486917,0.51241,0.590991,0.552943,0.59797,0.478847,0.557498,0.708468,0.874484,0.757383,0.784113,0.872387,0.661036,0.767444,0.674512,0.529693,1.10252,0.73029,1.29771,1.17538,1.5392,1.16879,1.62896,1.50326,5,3.11111,1.96528,2.30222,1.09097,0.746939,0.434099,0.275751,0.130949,0.0723457,0.208333,0.12963,0.0818866,0.0959259,0.0454572,0.0311224,0.0180874,0.0114896,0.00545621,0.0030144,0.630403,17.0021,17.0001,9.00407,8.02203,7.18165,7.05938,7.03592,7.01627,22.4571,22.4547,20.8932,20.877,20.7483,20.7284,20.7265,20.7246,3.92855,3.50409,3.29804,3.2939,3.14481,3.04103,2.98765,2.96598,1.08097,0.414919,0.284585,0.132925,-0.0128397,-0.0335097,-0.0418745,-0.167344,17.0936,17.0913,9.44249,9.34701,9.08492,8.58716,8.53394,8.14931,23.4603,23.1641,23.0077,22.4011,22.1339,21.8864,21.6076,21.5389,5.53041,5.26452,5.1836,4.86989,4.56211,4.3925,4.20218,3.95008,4.11869,4.03593,3.39137,3.25794,3.13402,2.88187,2.84954,2.51537,0,0,0,0,0,0,0,8,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,3,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,9,1,5,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,5.26679,-0.632296,0.607143,4.01856,"136426-54-5","Fluquinconazole","Fluquinconazole","3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)quinazolin-4(3H)-one","O=C1c2cc(F)ccc2N=C(N1c1ccc(Cl)cc1Cl)[n]1c[n]c[n]1",-10.3188,86417,"3-(24-dichlorophenyl)-6-fluoro-2-(124-triazol-1-yl)quinazolin-4-one","3-(24-dichlorophenyl)-6-fluoro-2-(124-triazol-1-yl)-4-quinazolinone","3-(24-dichlorophenyl)-6-fluoro-2-(124-triazol-1-yl)quinazolin-4-one","3-(24-dichlorophenyl)-6-fluoro-2-(124-triazol-1-yl)quinazolin-4-one","3-(24-dichlorophenyl)-6-fluoranyl-2-(124-triazol-1-yl)quinazolin-4-one","3-(24-dichlorophenyl)-6-fluoro-2-(124-triazol-1-yl)quinazolin-4-one","InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H","IJJVMEJXYNJXOJ-UHFFFAOYSA-N","C16H8Cl2FN5O",376.2,"C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86417","Train"
"Row16",0,0,0,0,2,0,0,0,0,0,0,14,2,13,0.481481,2,12,35,19,0,0,0,0,17,3,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,361.359,8.0302,45,26,46,27,2,0,0,247.133,76.6712,1.70381,8,0.000192901,17.1067,1.77273,1.93083,41,125.451,127.154,0.224816,30.2454,0.672119,45.2667,1.00593,46.3603,1.03023,57.152,1.27004,31.032,0.689599,126,460,242,14,739,59.5,6636,12720,6371,22613,24.6242,830.809,1653,5.08615,96.0855,57.372,1414.67,46.374,3082.5,28.686,3.62634,2707,15262,30.2972,209.861,6842,1169.99,1170.55,1466.34,1159.72,1143.87,1136.54,2163.36,2.08518,1.99745,1.99718,1.83951,2.00357,2.00989,2.01571,2.2455,2.26749,5.31199,32.7715,242.236,64.8333,2.49359,19.1041,12.5319,10.4411,8.71781,7.10743,5.70276,0.734772,0.464146,0.290029,0.185485,0.116515,0.0770643,15.1005,7.47971,4.86687,3.3119,2.15324,1.34397,0.58079,0.277026,0.135191,0.0704659,0.035299,0.0181618,19.1041,12.5319,10.4411,8.71781,7.10743,5.70276,0.831079,82.4093,3.54318,210.26,58.3371,19.7878,9.24426,4.77028,7.03553,487,243,9.34615,1.37278,21.2426,87,1044,94,0.557555,0.343278,0.19322,0.109487,1,2,0.361572,2.67624,3.34412,8.139,1086.84,13453.8,4.31582,4.67129,1.97848,5.43626,3.21041,2.15954,54.4963,0.306979,0.467536,0.886383,1.70381,76.6712,0.310242,3.78805,0.296062,2.36552,106.449,0.430733,3.12633,0.411046,3.9522,177.849,0.719649,1.53965,0.686756,4.46876,201.094,0.813707,1.02309,0.776516,4.65242,209.359,0.84715,0.839432,0.80843,4.46876,201.094,0.813707,1.02309,0.776516,2.4239,3.58352,93.3966,93.4422,117.915,176.555,92.5581,91.2507,90.6608,1.92857,1.92303,-1.00085,-8.2123,2.03588,2.18775,2.27129,184.87,184.967,236.888,361.608,183.094,180.329,179.083,0,0,149.507,0,0,0,0,0,0,0,0,0,149.507,0,0,0,0,0,0,0,36,47,61,74,74,78,79,85,83,109.5,192.25,316.875,379.125,509.813,662.25,951.75,1272.38,894,11677.4,13.0619,121.588,51.7884,26.0594,26.2347,14,81,0,0,0,0,0,0,90,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,63,146,350,829,2003,3444,26,54,0,198,0,888,33.2989,44.8728,50.3686,56.7021,55.2963,49.3589,43.8827,39.4581,29.1623,38.7874,44.3175,48.7563,51.3404,49.6382,45.5984,41.1848,50.3702,82.8809,81.2267,99.7796,110.254,124.823,100.759,111.915,39.4977,53.4452,60.4425,63.1106,65.338,62.6815,57.5314,49.7668,0.210176,0.508503,0.135289,0.0918328,-0.0176042,0.294633,0.345072,0.26704,0.120942,0.0439797,0.148524,0.177515,0.289933,0.384497,0.262454,0.313917,0.24754,0.281684,0.363383,0.42239,0.355178,0.612878,0.39729,0.6621,0.80382,0.802521,0.787424,0.920668,0.960872,0.918069,0.922435,1.00054,0.115873,0.0990611,0.16109,0.128705,0.109839,0.0985147,0.141247,0.142258,0.634214,0.53395,0.648956,0.638132,1.08305,0.595571,1.06555,0.832668,0.686341,0.756162,0.880302,0.984486,1.19934,0.956341,1.29556,1.48999,1.57986,1.18385,1.67101,1.53982,1.73062,1.28996,1.11545,1.00329,5.5,2.44445,2.5,1.62667,1.11111,0.60898,0.428819,0.369866,0.208125,0.053668,0.22,0.0977778,0.1,0.0650667,0.0444444,0.0243592,0.0171528,0.0147947,0.008325,0.00214672,0.594067,8.02995,8.01671,8.01201,8.00984,8.00911,8.00369,7.06507,7.02944,20.898,20.7953,20.7605,20.7435,20.6755,20.591,20.5871,20.5853,3.51673,3.49211,3.48478,3.48083,3.47962,3.46838,3.04919,2.99357,0.637137,0.626335,0.623601,0.623133,0.412062,-0.0160599,-0.0416025,-0.0462975,9.36518,9.2342,9.10756,8.90596,8.84406,8.46015,8.25912,8.09734,23.238,22.5346,22.2473,22.0877,21.5146,21.2277,21.0814,20.9386,5.45746,5.31394,4.98036,4.82441,4.66608,4.52479,4.10743,3.94735,4.11329,3.71854,3.22105,3.14793,2.7983,2.66829,2.44698,2.27956,5,0,0,0,0,0,0,4,6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,2,4,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.12928,-0.646359,0.444444,0.887292,"136191-64-5","Pyriminobac-methyl","Pyriminobac-methyl","methyl 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-(N-methoxyethanimidoyl)benzoate","CC(=NOC)c1cccc(Oc2[n]c(cc([n]2)OC)OC)c1C(=O)OC",-6.6383,20056438,"methyl 2-(46-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methyl-carbonimidoyl)benzoate","2-[(46-dimethoxy-2-pyrimidinyl)oxy]-6-(1-methoxyiminoethyl)benzoic acid methyl ester","methyl 2-(46-dimethoxypyrimidin-2-yl)oxy-6-(<I>N</I>-methoxy-<I>C</I>-methylcarbonimidoyl)benzoate","methyl 2-(46-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate","methyl 2-(46-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methyl-carbonimidoyl)benzoate","2-(46-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methyl-carbonimidoyl)benzoic acid methyl ester","InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H1-5H3","USSIUIGPBLPCDF-UHFFFAOYSA-N","C17H19N3O6",361.3,"CC(=NOC)C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/20056438","Train"
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2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate","CC1=NN(c2cc(CC(Cl)C(=O)OCC)c(Cl)cc2F)C(=O)N1C(F)F",-6.9208,86222,"ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-124-triazol-1-yl]-4-fluoro-phenyl]propanoate","2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-124-triazol-1-yl]-4-fluorophenyl]propanoic acid ethyl ester","ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-124-triazol-1-yl]-4-fluorophenyl]propanoate","ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-124-triazol-1-yl]-4-fluorophenyl]propanoate","ethyl 3-[5-[4-[bis(fluoranyl)methyl]-3-methyl-5-oxidanylidene-124-triazol-1-yl]-2-chloranyl-4-fluoranyl-phenyl]-2-chloranyl-propanoate","2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-keto-3-methyl-124-triazol-1-yl]-4-fluoro-phenyl]propionic acid ethyl ester","InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-61014H3-4H21-2H3","MLKCGVHIFJBRCD-UHFFFAOYSA-N","C15H14Cl2F3N3O3",412.2,"CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86222","Train"
"Row25",0,0,0,2,1,0,0,0,0,0,0,11,3,9,0.36,0,11,30.5,25,0,0,0,0,18,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,334.874,6.97654,48,23,50,25,3,0,1,268.078,72.1683,1.50351,8,0.000289352,16.2957,1.87755,2.03096,34,105.828,101.826,0.232984,30.8725,0.643178,46.1726,0.961928,46.7773,0.974528,58.808,1.22517,32.2603,0.67209,122,258.605,254,18,438.653,48.8333,5021,7358.83,5105,10575.2,22.2037,125.344,1171,4.62846,82.1215,51.4283,967.067,70.0392,2030,25.7141,3.26243,1994,10852,22.0185,155.327,6489,1007.17,1006.96,1075.19,1013.29,1012.33,1009.76,1135.82,1.66384,2.12083,2.12094,2.02815,2.11743,2.1184,2.12325,2.19668,1.99234,5.56755,18.6576,120.109,46.2623,2.01141,16.4494,10.987,10.3468,8.36708,6.94658,4.83288,0.715191,0.439481,0.287411,0.178023,0.113878,0.0721326,14.4084,8.5907,7.40391,5.43808,4.1525,2.74093,0.626451,0.343628,0.205664,0.115704,0.0680738,0.0409093,16.116,10.7946,10.0746,8.17463,6.83547,4.67575,1.03088,71.164,3.42457,186.106,56.0028,16.4801,6.62473,3.43638,4.74679,424,200,8.69565,1.2741,18.1512,68,778,84,0.590355,0.341946,0.182233,0.0903373,0.833333,2,0.393353,2.49621,3.22397,7.77034,815.664,9099.07,4.08878,4.49199,1.82557,5.03943,3.07399,2.09705,35.0986,0.247106,0.373599,0.72257,1.50351,72.1683,0.269206,4.08146,0.259475,2.70358,129.772,0.484081,2.88139,0.466583,4.38133,210.304,0.784487,1.20363,0.756129,4.80351,230.568,0.860079,0.781454,0.828989,4.88684,234.568,0.875,0.69812,0.843371,4.88684,234.568,0.875,0.69812,0.843371,2.51075,5.01064,90.1033,90.0787,96.4982,101.943,90.847,90.7437,90.5758,1.32563,1.33788,-0.380172,-1.56618,0.935312,1.00407,0.959325,178.881,178.82,193.377,205.453,180.759,180.483,180.192,0,102.845,63.5178,0,0,0,0,0,0,0,0,102.845,63.5178,0,0,0,0,0,0,0,36,47,61,67,71,78,83,80,76,82.625,129.938,165.688,171.125,213.813,278.625,325.875,374.625,849,4172.67,4.91481,37.476,46.5215,23.0572,23.2708,0,12,0,0,0,30,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,61,144,354,854,2115,3576,23,50,0,194,20,896,30.6141,46.3961,47.659,45.9756,46.4319,42.6714,36.0114,32.7365,31.7775,50.6789,61.0072,63.6208,63.9866,60.8573,50.8201,38.2833,50.9967,93.3386,132.839,158.422,165.157,158.508,133.979,98.0617,41.3781,64.3326,73.4704,74.4476,76.6268,77.2508,68.0195,54.7739,0.365221,0.532802,0.439018,0.245905,0.186911,0.183592,0.226037,0.309765,0.465129,0.65278,0.874644,0.883943,0.716634,0.531739,0.551814,0.524952,0.695652,0.831851,0.951547,0.909042,0.810962,0.737578,0.76948,0.748956,0.570023,0.63928,0.683058,0.636103,0.635451,0.606993,0.686006,1.01769,0.316715,0.396593,0.419893,0.256793,0.208006,0.247042,0.587916,1.29692,0.315248,0.295974,0.312872,0.399522,0.400133,0.622729,0.617942,0.404903,0.614433,0.581039,0.534784,0.651784,0.577942,1.04627,1.16436,0.777351,1.04932,0.640845,0.635672,0.955339,1.27297,1.44737,1.82902,2.57177,6,3.33333,2.13889,1.54222,0.746944,0.519274,0.392361,0.134566,0.131883,0.0377492,0.272727,0.151515,0.0972222,0.070101,0.033952,0.0236034,0.0178346,0.00611665,0.00599467,0.00171587,0.680783,17.0011,8.00611,7.17967,7.03603,6.8807,6.31228,6.23827,6.18126,22.4559,20.891,20.82,20.76,20.7343,20.7275,20.6785,20.6578,3.47259,3.29593,3.13957,2.98921,2.85127,2.77883,2.7056,2.64883,0.998963,0.936517,0.877877,0.853564,0.630743,0.130915,-0.0335321,-0.167401,17.0924,9.22792,8.77484,8.52092,7.96898,7.81253,7.67786,7.34764,23.3621,22.9882,22.7214,22.2188,21.8042,21.7525,21.6757,21.4065,5.33912,5.11972,4.95419,4.32041,4.15981,3.91096,3.77289,3.69474,4.01594,3.53939,3.2073,3.15706,2.70175,2.60674,2.30694,2.13013,2,2,1,0,2,2,1,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,1,2,4,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,1,1,0,0,0,0,0,0,6,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.93074,-0.322509,0.44,2.31515,"125225-28-7","IPCONAZOLE","Ipconazole","2-(4-chlorobenzyl)-5-(propan-2-yl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol","CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1",-7.4023,86211,"2-[(4-chlorophenyl)methyl]-5-isopropyl-1-(124-triazol-1-ylmethyl)cyclopentanol","2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(124-triazol-1-ylmethyl)-1-cyclopentanol","2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","2-(4-chlorobenzyl)-5-isopropyl-1-(124-triazol-1-ylmethyl)cyclopentanol","InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(1723)10-22-12-20-11-21-22/h3-46-711-13151723H58-10H21-2H3","QTYCMDBMOLSEAM-UHFFFAOYSA-N","C18H24ClN3O",333.9,"CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86211","Train"
"Row26",0,0,0,2,1,0,0,0,0,0,0,11,3,8,0.333333,0,11,29.5,23,0,0,0,0,17,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,320.847,7.12993,45,22,47,24,3,0,1,247.133,68.8497,1.52999,8,0.000434028,15.4848,1.85915,2.02153,34,99.4841,94,0.236872,29.1691,0.648202,43.3922,0.96427,43.9838,0.977418,55.192,1.22649,30.5348,0.678551,120,256.605,258,19,442.653,46.8333,4470,6661.27,4560,9757.89,21.3501,105.57,1034,4.47619,77.5449,49.3102,846.533,63.9786,1755.5,24.6551,3.37652,1800,9765,19.9914,138.698,5955,878.518,878.313,943.089,884.372,883.452,881.038,1000.59,1.65642,2.23307,2.2332,2.13403,2.22934,2.23038,2.23552,2.31389,2.03516,5.46515,18.0159,97.073,44.8457,2.03844,15.7947,10.4056,10.2532,8.50565,6.29406,4.7099,0.71794,0.433567,0.28481,0.180971,0.110422,0.07246,13.7537,8.0093,7.33164,5.41213,3.67046,2.59166,0.625166,0.333721,0.203657,0.115152,0.0643941,0.0398716,15.4613,10.2132,9.98099,8.3132,6.18295,4.55277,1.00116,67.6756,3.32285,176.641,55.7011,15.5165,5.67743,2.93651,4.00425,403,189,8.59091,1.22727,16,64,660,77,0.604058,0.351263,0.168238,0.0865596,0.833333,2,0.405403,2.48743,3.1892,7.63293,736.704,7892.45,3.91398,4.42871,1.90766,4.97331,3.0478,2.07184,34.2974,0.260801,0.394366,0.760893,1.52999,68.8497,0.278593,3.96186,0.267751,2.74189,123.385,0.499265,2.74997,0.479834,4.35809,196.114,0.793555,1.13377,0.76267,4.65515,209.482,0.847647,0.8367,0.814658,4.74719,213.624,0.864406,0.744662,0.830764,4.74719,213.624,0.864406,0.744662,0.830764,2.54717,5.01064,81.863,81.8384,88.2916,93.7708,82.6098,82.5051,82.3364,1.32563,1.33788,-0.380172,-1.56618,0.935312,1.00407,0.959325,162.4,162.339,176.963,189.108,164.284,164.006,163.714,0,97.353,59.7288,0,0,0,0,0,0,0,0,97.353,59.7288,0,0,0,0,0,0,0,36,47,57,65,66,71,77,72,68,82.625,125.938,164.688,167.625,208.063,272.5,305.25,357.188,787,4009.3,5.09441,36.3329,44.4387,22.0575,22.2815,0,12,0,0,0,30,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,60,143,355,869,2167,3640,22,48,0,192,20,918,29.4463,45.8926,47.8997,40.2604,43.078,39.8189,29.6364,28.1076,30.0741,48.5686,59.7089,60.0991,56.2009,54.4377,43.7617,29.9774,48.1262,87.7273,124.993,159.24,151.222,131.12,114.373,82.3699,39.6526,62.1559,72.0464,71.1363,69.3534,70.6939,59.2649,43.9994,0.349176,0.511155,0.408587,0.208345,0.214571,0.182341,0.220032,0.229704,0.298817,0.618447,1.11817,0.645427,0.493156,0.681524,0.480878,0.223006,0.596706,0.839811,1.08545,0.735888,0.717026,0.854264,0.722673,0.532852,0.539598,0.616544,0.696678,0.591457,0.601513,0.606164,0.689203,1.05072,0.333071,0.401944,0.41192,0.301239,0.223897,0.26101,0.768198,1.58109,0.436577,0.394391,0.36398,0.37528,0.629486,0.651892,0.410657,0.498083,0.872849,0.82663,0.512488,0.598468,1.08827,1.08647,0.851328,0.938105,1.05038,0.615836,0.622844,1.19863,1.18864,1.37856,1.96612,2.91421,6.5,4,2.20833,1.45222,0.858056,0.522676,0.280364,0.154974,0.0606327,0.0377492,0.309524,0.190476,0.105159,0.0691534,0.0408598,0.0248893,0.0133507,0.00737974,0.00288727,0.00179758,0.765477,17.0011,8.00611,7.17966,7.03603,6.8807,6.31232,6.24464,6.17665,22.4559,20.8911,20.8264,20.7548,20.7275,20.7124,20.6785,20.6176,3.4726,3.29593,3.13956,2.98921,2.85128,2.77887,2.71187,2.64283,1.00325,0.996242,0.878121,0.849031,0.630532,0.130917,-0.0335314,-0.167401,17.0924,9.22879,8.79559,8.52185,7.96308,7.81093,7.59966,7.27352,23.3624,23.0266,22.7274,22.0416,21.8042,21.7037,21.5978,21.4065,5.34227,5.12342,4.98609,4.31144,4.04922,3.81698,3.76363,3.69474,4.01616,3.57742,3.20741,3.16141,2.60674,2.49598,2.30557,2.03816,2,2,0,0,2,1,2,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,1,2,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,1,1,0,0,0,0,0,0,5,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.88264,-0.305432,0.458333,2.0828,"125116-23-6","METCONAZOLE","Metconazole","5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol","CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1",-7.0348,86210,"5-[(4-chlorophenyl)methyl]-22-dimethyl-1-(124-triazol-1-ylmethyl)cyclopentanol","5-[(4-chlorophenyl)methyl]-22-dimethyl-1-(124-triazol-1-ylmethyl)-1-cyclopentanol","5-[(4-chlorophenyl)methyl]-22-dimethyl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","5-[(4-chlorophenyl)methyl]-22-dimethyl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","5-[(4-chlorophenyl)methyl]-22-dimethyl-1-(124-triazol-1-ylmethyl)cyclopentan-1-ol","5-(4-chlorobenzyl)-22-dimethyl-1-(124-triazol-1-ylmethyl)cyclopentanol","InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(1622)10-21-12-19-11-20-21/h3-611-121422H7-10H21-2H3","XWPZUHJBOLQNMN-UHFFFAOYSA-N","C17H22ClN3O",319.8,"CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/86210","Train"
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)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86369","Train"
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,"https://pubchem.ncbi.nlm.nih.gov/compound/92433","Train"
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2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate","CC(Oc1ccc(cc1)Oc1c[n]c2cc(Cl)ccc2[n]1)C(=O)OCC1CCCO1",-7.2269,86175,"tetrahydrofuran-2-ylmethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid 2-oxolanylmethyl ester","oxolan-2-ylmethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","oxolan-2-ylmethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","oxolan-2-ylmethyl 2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate","2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propionic acid tetrahydrofurfuryl ester","InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-911-121418H2-31013H21H3","BBKDWPHJZANJGB-UHFFFAOYSA-N","C22H21ClN2O5",428.9,"CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86175","Train"
"Row35",0,0,0,2,2,0,0,0,0,0,0,17,4,8,0.266667,0,17,38.5,18,0,0,0,0,19,3,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,407.281,9.05069,45,27,48,30,4,0,2,247.133,79.8543,1.77454,9,0.0000417643,20.1669,1.98773,2.1105,40,133.368,142.963,0.240365,31.931,0.709577,44.8,0.995556,45.5344,1.01188,56.008,1.24462,35.938,0.798622,146,390.21,304,22,686.306,59.1667,8488,13554.7,8996,22281.9,25.8799,72.3671,1930,5.49858,102.845,62.3981,1481.87,135.613,4041.5,31.199,3.98251,2983,16790,23.2407,226.068,11406,1426.71,1426.42,1689.71,1441.54,1426.74,1427.07,2182.13,1.35147,1.92403,1.92431,1.79165,1.9125,1.91814,1.91818,2.07161,2.11614,2.71868,21.3994,192.893,55.4414,2.05338,18.8552,13.0384,12.1894,9.92655,8.56262,6.43784,0.698339,0.434615,0.283475,0.17726,0.112666,0.0723353,15.9829,9.10487,7.05453,4.67733,3.36877,2.17834,0.59196,0.303496,0.164059,0.0835238,0.044326,0.0244758,18.1885,12.6535,11.67,9.52141,8.167,6.10413,0.910487,88.5799,3.88547,236.001,65.6529,18.4169,7.58399,4.00333,5.17309,644,294,10.8889,1.76955,26.406,101,1133,119,0.587066,0.336724,0.187266,0.0986828,1,2,0.352214,2.92215,3.55662,8.20403,1248.37,15833.8,4.31044,4.72146,1.82764,5.52953,3.36167,2.16433,40.2022,0.193575,0.301696,0.53751,1.77454,79.8543,0.323122,3.71731,0.304895,2.81673,126.753,0.512892,2.67513,0.483959,4.57716,205.972,0.833445,0.914695,0.786429,4.96941,223.624,0.90487,0.522439,0.853825,5.11952,230.378,0.932203,0.372331,0.879616,5.11952,230.378,0.932203,0.372331,0.879616,2.50466,6.80239,109.562,109.539,130.128,168.569,110.791,109.645,109.696,2.47269,2.49763,-0.588443,-3.18844,1.64579,1.82327,1.64736,216.652,216.581,260.844,340.326,219.936,217.466,217.744,0,132.886,162.823,0,0,0,0,0,0,0,0,132.886,162.823,0,0,0,0,0,0,0,43,56,76,89,97,107,115,119,115,117.875,202.313,301.625,363,503.719,745.031,1015.03,1330.17,1333,17155.5,12.8698,178.406,55.4423,27.0463,27.2279,0,48,0,0,0,57,0,0,12,0,0,0,39,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,30,73,172,423,1015,2513,4253,27,60,0,232,20,1068,38.6107,59.7714,59.9122,65.5795,62.4945,58.4297,47.695,32.6221,33.0806,49.9499,54.8644,54.4299,56.6515,56.9435,46.2524,30.6617,51.4072,90.6919,114.291,114.295,113.104,121.055,108.811,74.0578,48.7421,72.3083,77.879,76.5261,82.4469,86.6874,71.6256,44.9144,0.299894,0.414205,0.375492,0.140842,0.0999462,0.252444,0.32989,0.289811,0.402288,0.435264,0.413056,0.568172,0.605424,0.529725,0.302321,0.340453,0.57744,0.543719,0.617948,0.675568,0.767232,0.766568,0.560133,0.45896,0.30901,0.388998,0.405148,0.532266,0.453222,0.486244,0.54651,0.433834,0.459428,0.58282,0.787862,0.780746,0.662293,0.925504,1.29745,0.960862,0.448074,0.637115,0.567496,0.418585,0.433905,0.628733,0.683758,0.647134,0.635974,0.796542,0.884543,0.590764,0.693611,1.07925,1.10294,0.799842,0.837302,0.659233,0.776785,1.32285,1.41403,1.34404,1.4291,1.04449,7,3.11111,2.35417,1.31556,1.15361,0.571383,0.507901,0.178123,0.124074,0.131417,0.269231,0.119658,0.0905449,0.0505983,0.0443697,0.0219763,0.0195347,0.00685087,0.00477208,0.00505451,0.63259,17.0021,17.0001,8.01684,8.00966,8.00367,7.17965,7.03603,6.8807,22.457,22.4547,20.8933,20.8777,20.7558,20.7297,20.7275,20.7258,3.49287,3.48054,3.46798,3.29737,3.29444,3.13944,2.98921,2.85119,0.97753,0.939118,0.634986,0.632166,0.600301,0.130912,-0.033534,-0.167401,17.0924,17.0924,9.32632,9.16333,9.08185,8.44376,8.32377,8.11206,23.4031,23.3382,22.6691,22.6265,22.3028,22.0685,21.8042,21.6462,5.41213,5.28447,5.16804,4.96363,4.54051,4.0951,4.05723,3.91145,4.10901,3.99185,3.37343,3.21155,3.12224,3.03557,2.75698,2.60674,1,1,0,0,1,1,1,9,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,3,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,1,4,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.26679,-0.696023,0.566667,2.71217,"119446-68-3","Difenoconazole","Difenoconazole","1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole","CC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(cc1Cl)Oc1ccc(Cl)cc1",-9.6021,86173,"1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-13-dioxolan-2-yl]methyl]-124-triazole","InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-1310-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-811-13H9-10H21H3","BQYJATMQXGBDHF-UHFFFAOYSA-N","C19H17Cl2N3O3",406.3,"CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/86173","Train"
"Row36",0,1,0,0,1,0,0,0,0,0,0,8,2,13,0.541667,2,6,29,12,0,0,0,0,15,0,2,4,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,371.162,10.6046,35,23,36,24,2,0,6,179.525,65.902,1.88291,11,0.000890973,14.0464,1.61404,1.84174,35,107.612,109.478,0.253134,25.4182,0.726233,36.8353,1.05244,37.6356,1.0753,43.024,1.22926,28.5639,0.816112,116,439.21,226,15,759.306,54.6667,5107,10117,4905,17587.7,22.4104,5664.79,1259,4.97628,79.2701,49.2965,1124.33,41.563,2365.5,24.6482,4.58722,1802,9147,30.4478,183.996,4489,1003.01,999.64,1172.67,1017.91,1007.17,1011.14,1631.52,1.89845,1.97934,1.98307,1.856,1.96533,1.97169,1.96809,2.24347,3.20209,5.53873,55.8927,118.894,70.2747,3.05542,17.5246,10.5683,10.7102,8.15561,6.0835,4.50251,0.761938,0.440345,0.289464,0.177296,0.112657,0.0750418,13.6126,7.33902,6.84344,4.11695,2.55821,1.75099,0.591854,0.305792,0.184958,0.0894989,0.0473743,0.0291831,16.8579,10.1834,10.1173,7.99848,5.91422,4.20227,0.917377,74.7103,3.30649,176.439,58.0419,18.2507,6.42731,3.70687,5.10012,418,207,9,1.30435,16.7637,80,678,69,0.612371,0.352781,0.17216,0.0926456,0.833333,2,0.393353,2.50884,3.34271,7.75024,845.706,9757.55,3.91487,4.49936,1.88205,4.89392,3.15009,2.08776,45.3095,0.288002,0.447692,0.799141,1.88291,65.902,0.367091,3.24637,0.35145,2.88154,100.854,0.561782,2.24774,0.537846,4.11472,144.015,0.802201,1.01456,0.768022,4.229,148.015,0.824482,0.900279,0.789354,4.28615,150.015,0.835623,0.843136,0.80002,4.28615,150.015,0.835623,0.843136,0.80002,2.61185,2.89037,89.4631,89.1406,104.829,147.436,91.129,90.1589,90.6198,3.12745,3.29207,-0.80555,-12.1594,2.3407,2.54575,2.36562,175.799,174.989,210.464,307.032,179.917,177.772,178.874,0,0,72.2257,0,0,0,0,0,0,0,0,0,72.2257,0,0,0,0,0,0,0,37,46,54,60,53,47,51,58,54,82.75,126.625,185.438,186.063,152.563,155.875,227.125,260.063,641,2617.75,4.08385,22.2888,44.7944,23.0749,23.2408,0,0,0,0,0,0,0,0,0,0,0,44,24,0,0,0,0,0,0,0,0,0,0,0,0,0,24,84,0,0,0,0,0,0,0,0,24,61,147,374,927,2361,3917,23,48,6,196,70,960,32.2334,53.8233,53.9844,55.411,49.6577,44.3869,34.4785,34.8647,26.133,37.8992,42.7695,39.7365,33.6348,30.0369,26.8109,27.674,39.4291,67.857,89.9239,104.242,84.4167,66.712,58.3318,57.575,34.3699,49.5899,48.263,45.6745,42.8895,38.8749,32.2151,35.2329,0.264747,0.298325,0.021933,0.0793515,0.339318,-0.132934,0.222406,0.208961,0.0300215,0.554365,0.278844,0.291631,0.576631,0.0124247,0.115316,0.309896,0.441659,0.765505,0.415919,0.306062,0.769063,0.289218,0.463859,0.30766,0.11958,0.414478,0.226275,0.307527,0.457427,0.449073,0.256747,0.230506,0.577992,0.432198,0.450905,0.786434,1.16469,0.782013,0.545106,0.669801,0.522349,0.493666,0.764562,1.0888,0.514975,0.579737,0.889183,1.67126,0.910298,0.734301,0.938602,1.23681,0.932694,0.859058,1.37249,1.91866,0.706528,0.786348,0.993751,1.09521,1.15818,1.64895,0.754628,0.876553,7,5.33333,2.97917,1.93056,0.614722,0.479274,0.507015,0.361576,0.176875,0.103357,0.318182,0.242424,0.135417,0.0877525,0.0279419,0.0217852,0.0230462,0.0164353,0.00803977,0.00469804,0.885722,17.0032,16.999,9.00754,9.00316,9.00279,9.00277,8.02876,8.003,22.4633,22.4483,20.8915,20.8516,20.7708,20.7477,20.7291,20.6652,3.93314,3.92807,3.92654,3.9264,3.51545,3.46699,3.31165,3.279,0.940981,0.869238,0.629949,0.41188,0.288428,0.285454,0.282487,0.281936,17.1818,17,9.64473,9.44949,9.28819,9.22474,9.2247,8.49701,23.4669,23.1739,23.0827,22.4493,22.087,21.9203,21.6227,21.5538,5.45026,5.25605,4.87174,4.81369,4.59887,4.50413,4.25253,4.01078,4.07791,3.8933,3.54979,3.00862,2.97941,2.77587,2.315,2.08122,2,1,0,0,0,2,1,1,5,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,6,2,0,2,1,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,1,4,0,0,0,0,1,0,3,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.64344,0.25,5.57476,"118712-89-3","Transfluthrin","Transfluthrin","2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","CC1(C)[C@@H]([C@H]1C=C(Cl)Cl)C(=O)OCc1c(F)c(F)cc(F)c1F",-5.5229,656612,"(2356-tetrafluorophenyl)methyl (1R3S)-3-(22-dichlorovinyl)-22-dimethyl-cyclopropanecarboxylate","(1R3S)-3-(22-dichloroethenyl)-22-dimethyl-1-cyclopropanecarboxylic acid (2356-tetrafluorophenyl)methyl ester","(2356-tetrafluorophenyl)methyl (1<I>R</I>3<I>S</I>)-3-(22-dichloroethenyl)-22-dimethylcyclopropane-1-carboxylate","(2356-tetrafluorophenyl)methyl (1R3S)-3-(22-dichloroethenyl)-22-dimethylcyclopropane-1-carboxylate","[2356-tetrakis(fluoranyl)phenyl]methyl (1R3S)-3-[22-bis(chloranyl)ethenyl]-22-dimethyl-cyclopropane-1-carboxylate","(1R3S)-3-(22-dichlorovinyl)-22-dimethyl-cyclopropanecarboxylic acid (2356-tetrafluorobenzyl) ester","InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4711H5H21-2H3/t7-11+/m1/s1","DDVNRFNDOPPVQJ-HQJQHLMTSA-N","C15H12Cl2F4O2",371.2,"CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/656612","Train"
"Row37",0,0,0,1,1,0,0,0,0,0,0,0,2,11,0.5,0,0,22,35,0,0,0,0,18,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,297.487,5.31227,56,21,57,22,2,0,0,325.212,68.6283,1.22551,7,0.00106315,13.693,1.75,1.91947,30,95.5443,96.8571,0.2751,32.4978,0.580317,53.0039,0.946499,53.4696,0.954815,68.448,1.22229,31.9455,0.570455,108,188,222,15,342,44.5,4143,5007,3969,5555,20.8924,304.235,1017,4.84286,69.0578,44.151,797.133,32.2096,1923,22.0755,3.61492,1444,6797,24.3767,151.986,4012,936.322,936.551,1060.5,931.085,925.843,920.731,1248.83,1.8232,1.75677,1.75661,1.66168,1.76017,1.76439,1.76728,1.86882,1.50194,2.86564,15.0534,130.045,37.6667,1.79365,15.5102,9.88309,9.54778,7.01655,5.44661,3.978,0.738582,0.449231,0.298368,0.184646,0.118405,0.0736667,14.7824,8.9243,7.99508,5.33475,3.87513,2.59837,0.703922,0.40565,0.249846,0.140388,0.0842419,0.048118,15.5102,9.88309,9.54778,7.01655,5.44661,3.978,1.21695,61.5263,3.22532,152.745,46.0997,17.2403,6.97445,4.43077,5.72581,395,196,9.33333,1.68254,19.2653,70,564,71,0.586791,0.324314,0.155373,0.0802185,1,2,0.418316,2.72472,3.37355,7.45613,708.445,7582.88,3.88018,4.35803,1.70573,4.2716,3.19138,2.03495,37.653,0.27252,0.425149,0.750329,1.22551,68.6283,0.211026,4.58185,0.210103,1.77764,99.548,0.306102,4.02971,0.304762,3.66294,205.125,0.630741,2.14442,0.62798,4.37336,244.908,0.753073,1.434,0.749776,4.50746,252.418,0.776164,1.29989,0.772767,4.50746,252.418,0.776164,1.29989,0.772767,2.46042,3.4012,93.1988,93.2207,105.126,122.357,92.6815,92.2078,91.6822,0.642857,0.641011,-0.333616,-2.13523,0.678626,0.729251,0.757096,185.755,185.8,210.585,246.85,184.684,183.686,182.607,0,48.2544,61.0959,0,0,0,0,0,0,0,0,48.2544,61.0959,0,0,0,0,0,0,0,32,38,46,54,64,66,66,62,48,38,46,54,64,66,66,62,48,601,601,1,0,41.6978,21.065,21.2531,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,54,124,305,717,1770,3013,21,44,0,172,10,800,26.7638,40.7168,41.1896,37.1133,31.4402,30.1074,24.714,18.3072,32.4432,50.9936,63.1888,65.8581,59.0506,47.8679,40.413,38.9612,56.8947,112.795,155.791,185.947,178.297,159.387,115.877,99.9419,33.2782,52.3319,64.7826,67.6188,60.4361,48.9779,40.9828,40.1827,0.555278,0.593597,0.700258,0.77548,0.560382,0.427741,0.872089,0.855067,0.402774,0.6117,0.721982,0.87125,0.459675,0.441065,0.906982,1.13424,0.586703,0.693821,0.800579,0.914715,0.594748,0.486215,1.01254,1.16907,0.901934,0.987189,0.984962,0.988178,0.958604,1.05823,0.977346,0.982573,0.0651359,0.0364921,0.0274082,0.0316075,0.0674136,0.0250028,0.0293557,0.017882,0.494116,0.492179,0.405996,0.213233,0.645534,1.07734,0.375578,0.112662,0.805528,0.634305,0.521793,0.269252,0.951214,1.25837,0.668168,0.243198,1.22022,0.938666,0.777065,0.566091,1.02113,1.17315,0.477421,0.627454,7,2.66667,1.72917,1.02333,0.864722,0.442494,0.316043,0.139582,0.16125,0.111519,0.35,0.133333,0.0864583,0.0511667,0.0432361,0.0221247,0.0158022,0.00697909,0.0080625,0.00557596,0.722739,8.01636,8.00366,7.02959,6.24204,6.1753,6.14644,6.13509,6.10484,20.8224,20.7576,20.7305,20.7216,20.69,20.6775,20.6685,20.581,3.49231,3.46797,2.99072,2.71131,2.6435,2.61443,2.5985,2.56822,0.960079,0.948689,0.917592,0.896162,0.83,0.632416,0.599396,-0.0266753,9.26373,8.49025,8.29147,8.24898,7.62909,7.33354,7.09899,7,22.8808,22.3946,22.1526,22.0271,21.6654,21.5795,21.5189,20.8086,5.2196,4.73139,4.63551,4.08241,3.91514,3.7673,3.5202,3.47,3.46258,3.19244,2.84351,2.60514,2.29522,2.10075,2.064,1.67669,5,4,0,1,5,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,5,1,1,0,4,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,2,2,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.844243,0,3.2861,"118134-30-8","KWG 4168","Spiroxamine","N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine","CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC",-3.8928,86160,"N-[(8-tert-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethyl-propan-1-amine","N-[(8-tert-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethyl-1-propanamine","<I>N</I>-[(8-<I>tert</I>-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl]-<I>N</I>-ethylpropan-1-amine","N-[(8-tert-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine","N-[(8-tert-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethyl-propan-1-amine","(8-tert-butyl-14-dioxaspiro[4.5]decan-3-yl)methyl-ethyl-propyl-amine","InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(34)5/h15-16H6-14H21-5H3","PUYXTUJWRLOUCW-UHFFFAOYSA-N","C18H35NO2",297.5,"CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/86160","Train"
"Row38",0,0,0,1,1,0,0,0,0,0,0,8,2,15,0.555556,2,6,32,17,0,0,0,0,16,2,2,5,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,396.383,9.21822,43,26,44,27,2,0,5,233.329,84.2329,1.9589,11,0.000315006,16.1258,1.65079,1.85935,43,121.309,108.385,0.18537,29.3446,0.682432,44.6392,1.03812,45.9433,1.06845,53.056,1.23386,29.5263,0.686659,134,528.024,302,18,886.132,62.5,5602,11760.1,5256,21926.3,23.7421,10354.4,1409,4.33538,102.525,61.1524,1191.33,39.0529,2167,30.5762,1.59319,2265,10396,34.0358,216.95,4884,1090.06,1085.92,1247.88,1126.04,1118.82,1119.63,1624.2,2.48654,2.33975,2.34367,2.16873,2.3124,2.31888,2.31993,2.64976,6.16983,5.62243,70.8499,194.489,83.2315,3.20121,19.6459,12.0736,11.9943,8.4313,7.12265,6.00068,0.755612,0.447171,0.299857,0.16532,0.0989257,0.0625071,15.1015,8.7405,7.08117,4.59856,3.59946,2.37748,0.580827,0.323722,0.177029,0.0901678,0.0499925,0.0247654,19.4102,11.7709,11.6054,7.99757,6.66563,5.68453,0.971167,83.52,3.27215,227.901,71.092,20.8012,8.02208,4.43941,6.41802,346,175,6.73077,0.946746,18.4793,72,946,70,0.593132,0.330456,0.189597,0.125467,1,2,0.361572,2.07488,2.86571,8.19424,931.355,11545.7,4.13294,4.67274,1.95006,5.06099,2.69791,2.1768,53.8397,0.380907,0.550916,1.21991,1.9589,84.2329,0.361004,3.46736,0.348888,2.76911,119.072,0.510316,2.65716,0.493188,4.61186,198.31,0.849914,0.814408,0.821388,4.3907,188.8,0.809157,1.03557,0.781999,4.61186,198.31,0.849914,0.814408,0.821388,4.61186,198.31,0.849914,0.814408,0.821388,2.53907,3.4012,87.3143,86.9703,100.471,135.964,90.3216,89.6861,89.8297,3.07738,3.24777,-1.15715,-15.8729,2.64792,2.80717,2.86939,172.836,171.977,202.099,288.923,178.439,176.996,177.31,0,54.6984,76.2119,0,0,0,0,0,0,0,0,54.6984,76.2119,0,0,0,0,0,0,0,40,51,72,96,115,120,93,72,45,100.75,185.625,319.688,467.438,621.75,569.531,549.844,419.344,799,3805.09,4.76232,33.8951,51.1152,26.0841,26.281,4,20,4,0,44,0,0,0,0,12,0,62,0,0,0,0,0,29,0,0,0,0,0,0,0,0,36,0,0,0,0,0,0,0,0,0,27,67,158,400,984,2509,4171,26,54,0,214,10,1008,36.335,59.643,59.2209,76.636,100.133,96.2998,69.3071,22.4466,29.7624,44.0597,49.7401,57.6347,65.8988,67.7862,55.7854,33.4403,47.9352,90.7842,96.397,114.808,133.328,167.615,175.872,124.181,38.7954,58.597,65.3791,71.3859,75.9068,71.0775,54.6904,29.2153,0.278249,0.175229,0.302519,0.0557107,0.00473245,0.00468091,-0.0701267,-0.204087,0.305478,0.327276,-0.0130931,0.0139842,0.238669,0.347694,1.1692,1.45699,0.502471,0.523257,0.307861,0.342144,0.442329,0.399895,0.798608,0.673729,0.436026,0.571833,0.39626,0.464018,0.728323,0.865618,1.07586,0.85297,0.558765,0.516416,0.458569,0.651395,0.619934,0.595005,0.39755,0.248852,0.465008,0.30947,0.458468,0.623667,0.858776,1.36157,1.5996,2.31384,0.569322,0.509324,0.805605,0.996759,1.14465,1.59498,1.47036,1.53017,1.24926,1.52696,1.12987,1.62339,1.73284,1.53988,1.45116,0.859364,7,3.33333,2.59028,2.78556,2.54167,1.42449,0.341199,0.09375,0,0,0.28,0.133333,0.103611,0.111422,0.101667,0.0569796,0.013648,0.00375,0,0,0.804411,16.002,9.01523,9.00793,8.999,8.999,8.999,8.02904,8.00374,24.4342,20.8827,20.778,20.7645,20.6802,20.6759,20.6325,20.6126,3.94765,3.93681,3.919,3.919,3.919,3.51594,3.46842,3.0329,0.412083,0.295,0.295,0.295,0.266601,0.252599,-0.0313519,-0.0365556,16.2005,9.86014,9.62592,9.23469,9,9,9,8.81596,24.9355,23.2014,22.4247,22.353,21.758,21.5248,21.4005,21.0984,5.5154,5.18948,5.00477,4.93866,4.63648,4.32471,3.93451,3.92,4.21843,3.89827,3.32201,3.01529,2.82919,2.63016,2.18648,2.03756,3,1,2,1,2,0,0,0,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,2,1,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,5,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,5,-0.608338,0.222222,3.8156,"117718-60-2","Thiazopyr","Thiazopyr","methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate","CC(C)Cc1c(C2=NCCS2)c([n]c(C(F)F)c1C(=O)OC)C(F)(F)F",-5.6478,91776,"methyl 2-(difluoromethyl)-5-(45-dihydrothiazol-2-yl)-4-isobutyl-6-(trifluoromethyl)pyridine-3-carboxylate","2-(difluoromethyl)-5-(45-dihydrothiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarboxylic acid methyl ester","methyl 2-(difluoromethyl)-5-(45-dihydro-13-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate","methyl 2-(difluoromethyl)-5-(45-dihydro-13-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate","methyl 2-[bis(fluoranyl)methyl]-5-(45-dihydro-13-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate","2-(difluoromethyl)-4-isobutyl-5-(2-thiazolin-2-yl)-6-(trifluoromethyl)nicotinic acid methyl ester","InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(1920)21)10(8)14-22-4-5-26-14/h713H4-6H21-3H3","YIJZJEYQBAAWRJ-UHFFFAOYSA-N","C16H17F5N2O2S",396.4,"CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2","https://pubchem.ncbi.nlm.nih.gov/compound/91776","Train"
"Row39",0,0,0,2,1,0,0,0,0,0,0,11,3,6,0.272727,0,11,27.5,13,0,0,0,0,13,3,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.079,11.4569,33,20,35,22,3,0,3,166.465,63.4987,1.9242,7,0.000708764,14.504,1.92,2.06514,29,86.0169,75.3,0.22714,24.0315,0.728228,32.9059,0.997148,33.2834,1.00859,40.728,1.23418,27.9145,0.845893,108,253.277,234,17,430.401,42.9167,3284,4908.05,3334,7030.39,19.3232,47.833,753,3.96316,68.4306,44.4738,597.3,49.4477,1119.5,22.2369,2.54759,1301,5908,16.499,114.205,3310,575.745,574.928,669.742,601.976,598.816,600.571,729.945,1.74353,2.68917,2.69034,2.49668,2.64772,2.6536,2.65198,2.82073,1.44243,2.82146,12.9448,65.2022,37.6728,1.88364,14.1649,9.58895,9.06695,7.27804,6.47004,4.40848,0.708246,0.435862,0.283342,0.173287,0.111552,0.0688826,13.5281,7.75377,6.89034,4.46234,3.71229,2.37945,0.676405,0.352444,0.215323,0.106246,0.0640051,0.0371789,12.9983,8.91538,8.13934,6.64416,5.73378,3.83727,1.05733,74.6762,3.14158,156.868,52.1739,14.3321,5.64391,2.89311,4.04444,301,141,7.05,0.965,12.4,49,526,56,0.589206,0.34115,0.195982,0.0980178,0.8,2,0.432193,2.22821,2.92362,7.38107,555.488,5557.94,3.92193,4.2927,1.9037,4.86885,2.80666,2.03152,26.9188,0.263506,0.387663,0.809688,1.9242,63.4987,0.381454,3.12019,0.360348,2.97958,98.326,0.590671,2.06482,0.557989,4.59728,151.71,0.911363,0.447118,0.860937,4.86258,160.465,0.963956,0.181818,0.91062,4.86258,160.465,0.963956,0.181818,0.91062,4.86258,160.465,0.963956,0.181818,0.91062,2.50094,5.01064,59.0646,58.9737,69.2026,75.8389,62.1281,61.7863,62.0518,2.80126,2.84877,-0.27052,-0.378927,1.26686,1.41656,1.16352,115.86,115.709,138.676,152.482,122.989,122.156,122.94,0,86.4987,56.7898,0,0,0,0,0,0,0,0,86.4987,56.7898,0,0,0,0,0,0,0,32,42,58,64,71,70,65,55,33,82.625,140.438,186.313,231.375,275.906,345.094,397.406,372.094,557,2740.75,4.92055,24.6228,40.6558,20.0839,20.3246,0,12,0,0,0,42,18,0,0,0,0,0,10,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,14,0,0,0,0,22,54,128,319,772,1939,3254,20,44,0,172,20,800,34.5153,56.8226,60.6687,67.2716,64.7232,85.2142,48.242,30.6501,24.7516,39.5053,44.4111,43.7506,44.923,41.2103,25.9916,10.4872,37.3263,67.8356,88.1497,87.4036,94.6093,88.7805,60.9481,26.1539,37.3345,59.9016,67.0806,67.4965,70.2408,73.6651,48.6215,22.8599,0.150303,0.278869,0.184136,0.196428,-0.0855272,0.152178,-0.206379,0.67866,0.454928,0.542058,0.585047,0.690877,0.578479,0.370485,0.302425,0.080648,0.610447,0.753373,0.764198,0.801841,0.748009,0.669005,0.567576,0.398135,0.0307031,0.0605158,0.0631245,0.127053,0.0755224,0.339122,0.148725,1.17821,0.690201,0.913362,1.06369,0.991769,1.37767,2.38212,3.04699,1.59209,0.516079,0.547031,0.456226,0.461054,0.47435,0.47897,0.346041,0.206427,0.805602,1.0118,0.832321,0.777976,0.786266,0.740285,0.437159,0.252272,0.827532,0.720766,0.943976,1.09278,1.63864,2.06863,3.07589,2.13213,5.5,2.66667,2.10417,0.933333,0.973056,0.329751,0.287415,0.058949,0.0246914,0,0.289474,0.140351,0.110746,0.0491228,0.0512135,0.0173553,0.0151271,0.00310258,0.00129955,0,0.677791,35.0004,17.0021,17.0001,8.01004,7.17965,7.03602,6.8807,6.31171,26.5238,22.4571,22.4547,20.8898,20.7743,20.7259,20.7224,20.6659,3.48043,3.29796,3.29389,3.1395,2.98935,2.98537,2.8513,2.77356,1.07898,1.07438,0.982177,0.886295,0.615766,0.130921,-0.0335293,-0.167401,35.0345,17.0936,17.0913,9.23771,8.98901,8.42389,7.84295,7.4817,26.6948,23.4956,23.0306,22.652,22.225,21.7238,21.5787,21.4557,5.36868,5.23028,4.89742,4.32148,4.07659,3.88591,3.82638,3.48889,4.12918,3.66953,3.37016,3.20925,3.02408,2.69295,2.10351,2.03382,0,1,0,0,2,1,1,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,1,1,0,2,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,6,1,2,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.78136,-0.639583,0.5,2.26036,"116255-48-2","BROMUCONAZOLE","Bromuconazole","2,5-anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol","Clc1cc(Cl)c(cc1)C1(CC(Br)CO1)C[n]1c[n]c[n]1",-7.5229,3444,"1-[[4-bromo-2-(24-dichlorophenyl)tetrahydrofuran-2-yl]methyl]-124-triazole","1-[[4-bromo-2-(24-dichlorophenyl)-2-oxolanyl]methyl]-124-triazole","1-[[4-bromo-2-(24-dichlorophenyl)oxolan-2-yl]methyl]-124-triazole","1-[[4-bromo-2-(24-dichlorophenyl)oxolan-2-yl]methyl]-124-triazole","1-[[4-bromanyl-2-(24-dichlorophenyl)oxolan-2-yl]methyl]-124-triazole","1-[[4-bromo-2-(24-dichlorophenyl)tetrahydrofuran-2-yl]methyl]-124-triazole","InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-96-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-37-9H4-6H2","HJJVPARKXDDIQD-UHFFFAOYSA-N","C13H12BrCl2N3O",377.1,"C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br","https://pubchem.ncbi.nlm.nih.gov/compound/3444","Train"
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pound/14152665","Train"
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"Row54",0,0,0,0,2,0,0,0,0,0,0,11,3,6,0.352941,0,11,22.5,2,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,334.846,18.6026,18,16,19,17,2,0,6,75.0586,24.3296,1.35164,8,0.00617284,10.1752,1.65517,1.88881,30,61.69,48,0.228522,17.2486,0.958254,19.2157,1.06754,18.7773,1.04318,21.76,1.20889,26.7688,1.48716,86,149.63,188,14,289.918,34,1610,2016.3,1495,2218.94,15.3118,146.233,384,3.2,50.119,34.319,275.147,14.4887,472,17.1595,1.36373,970,4653,9.04271,51.8185,2287,229.706,228.475,283.514,269.206,264.515,275.855,238.986,2.19126,3.61613,3.62028,3.41324,3.47209,3.49048,3.44528,3.58428,0.293364,0.557791,3.42942,58.4989,25.4074,1.58796,12.033,7.43043,7.19015,6.64236,4.66285,3.73736,0.752063,0.437084,0.276544,0.18451,0.105974,0.0655677,11.9581,6.30638,5.39409,4.66345,2.67797,1.86715,0.747379,0.370964,0.207465,0.12954,0.0608629,0.032757,10.033,6.27573,5.80687,4.91702,3.59175,2.8082,1.11289,63.6351,2.56987,113.54,22.4902,12.8618,4.59097,2.10232,3.69049,186,92,5.75,0.8125,7.5,36,192,24,0.616815,0.390005,0.185049,0.102174,0.75,2,0.5,1.90564,2.56009,6.74076,307.211,2588.45,2.5,3.97759,1.40564,4.42172,2.56131,1.91195,22.6453,0.361225,0.514862,1.16041,1.35164,24.3296,0.324141,2.81828,0.292899,1.75272,31.5489,0.420323,2.41721,0.37981,2.6416,47.5489,0.63349,1.52832,0.572431,2.9477,53.0586,0.706896,1.22222,0.638762,2.9477,53.0586,0.706896,1.22222,0.638762,3.16992,57.0586,0.760188,1,0.686917,2.48746,3.55535,29.2497,29.0795,36.9222,30.5425,34.8464,34.1706,35.8086,3.88235,3.96725,0.171428,3.24233,1.15823,1.48171,0.699646,54.6171,54.1918,73.6731,57.8427,68.5347,66.8595,70.9176,0,0,57.9714,0,0,0,0,0,0,0,0,0,57.9714,0,0,0,52.0849,0,0,0,26,36,44,57,60,54,44,36,18,98.25,183.375,349.313,503.719,653.063,825.82,1025.16,640.723,413,4559.63,11.0403,46.7553,31.7211,16.0633,16.4013,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,73,0,0,0,0,0,17,43,105,261,646,1607,2695,16,34,0,138,0,682,28.8778,49.7556,89.1714,66.2422,58.8193,47.1513,17.4246,0,18.2486,28.4972,34.9095,27.297,18.8403,9.89066,2.37994,0,20.8381,33.6761,45.7399,38.6969,28.2823,14.8492,3.52682,0,36.4563,59.4161,83.1506,65.1391,50.0674,31.8183,9.46779,0,-0.114121,-0.203783,0.084505,-0.148679,0.0656383,0.86142,2.3712,0,-0.214789,-0.0974018,0.345856,0.20273,0.219409,0.125728,0.45902,0,0.24373,0.390393,0.704905,0.574674,0.509304,0.431054,0.655687,0,-0.0956723,-0.212651,0.0330573,-0.231276,-0.0697752,0.654279,2.14929,0,0.780877,1.00664,1.00718,1.37306,1.4486,1.1049,0,0,0.634342,0.73213,0.561007,0.542223,0.26696,0.0817675,0,0,1.16561,1.29863,0.964222,0.934624,0.509411,0.257127,0,0,0.720974,0.942812,0.953288,1.29994,1.36184,1.02138,0,0,4,3.11111,1.75,1.75111,0.569444,0.241633,0,0,0,0,0.266667,0.207407,0.116667,0.116741,0.037963,0.0161088,0,0,0,0,0.761553,17.0062,17.0001,17.0001,17.0001,17.0001,17.0001,6.35088,6.23914,22.4623,22.4555,22.4547,22.4547,22.454,22.454,20.9272,20.8134,3.30735,3.29854,3.29394,3.29385,3.29078,3.29063,2.80987,2.69318,1.56799,1.52035,1.46423,1.28153,1.22479,1.18233,1.13115,1.03414,17.1076,17.1073,17.0913,17.0912,17.0785,17.0784,8.77432,7.88898,23.774,23.4685,23.0587,22.9931,22.8065,22.7204,22.4916,21.8572,5.49515,4.98515,4.46419,4.30024,4.04847,3.65477,3.54386,3.25856,4.41948,3.92844,3.41238,3.25981,3.02133,2.67404,2.56168,2.24202,0,0,0,0,0,0,0,2,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.49185,-0.611626,0.647059,6.60741,"103426-97-7","1,2,3,5,6,7-Hexachloronaphthalene","1,2,3,5,6,7-Hexachloronaphthalene","1,2,3,5,6,7-hexachloronaphthalene","Clc1cc2c(cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl",-6.4559,107693,"123567-hexachloronaphthalene","123567-hexachloronaphthalene","123567-hexachloronaphthalene","123567-hexachloronaphthalene","123567-hexakis(chloranyl)naphthalene","123567-hexachloronaphthalene","InChI=1S/C10H2Cl6/c11-5-1-3-4(8(14)9(5)15)2-6(12)10(16)7(3)13/h1-2H","XZLJCGGEQLNWDT-UHFFFAOYSA-N","C10H2Cl6",334.8,"C1=C2C(=C(C(=C1Cl)Cl)Cl)C=C(C(=C2Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/107693","Train"
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"Row57",0,0,0,1,1,0,0,0,0,0,0,12,2,11,0.478261,1,11,29.5,9,0,0,0,0,12,3,2,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.49,13.0481,31,22,32,23,2,0,5,153.58,63.6667,2.05376,9,0.000945019,13.9286,1.68153,1.88348,34,98.9491,91.9091,0.229049,24.3232,0.784621,32.3686,1.04415,32.4534,1.04689,38.704,1.24852,29.89,0.964195,114,305.025,244,16,530.265,49.1667,4088,6443.69,3872,9057.79,21.121,1050.23,1011,4.37662,77.0147,48.3309,833.434,32.1791,1652.5,24.1654,2.62074,1609,7648,25.532,154.293,4070,694.596,693.348,877.043,734.314,727.212,731.453,1021.1,2.12143,2.50416,2.50576,2.25909,2.44909,2.45809,2.45092,2.6696,2.10088,4.99049,21.1749,158.914,46.3117,2.10508,16.4912,10.2354,10.1932,7.35735,6.06053,4.53283,0.7496,0.445017,0.299799,0.175175,0.110191,0.0666592,14.7278,7.73844,7.03433,3.38655,2.35402,1.45119,0.669445,0.336454,0.206892,0.0806322,0.0428003,0.021341,14.8245,9.3505,8.55181,6.59048,5.30323,3.92514,1.00936,78.8528,3.15192,171.276,55.3366,17.7901,6.90881,4.05871,5.58674,364,181,8.22727,1.17769,16.6446,62,658,76,0.595671,0.330714,0.17365,0.10035,0.833333,2,0.405403,2.46515,3.11614,7.65212,719.828,7736.3,3.84081,4.42612,1.91969,5.04599,2.98433,2.07929,38.1741,0.308045,0.459087,0.923263,2.05376,63.6667,0.41455,2.90043,0.389946,3.08728,95.7058,0.623165,1.86691,0.58618,4.3005,133.315,0.868051,0.653699,0.816532,4.58291,142.07,0.925057,0.371283,0.870154,4.58291,142.07,0.925057,0.371283,0.870154,4.58291,142.07,0.925057,0.371283,0.870154,2.49157,3.4012,66.0956,65.977,83.6917,98.9495,70.0635,69.3061,69.8687,4.16387,4.23199,-0.384308,-1.18506,1.96618,2.278,1.71147,128.027,127.722,167.768,199.084,138.161,136.334,138.026,0,50.7482,60.1761,0,0,0,0,0,0,0,0,50.7482,60.1761,0,0,0,0,0,0,0,34,42,55,68,79,72,74,63,45,98.125,176.438,284.813,415.688,499.781,679.219,855.141,865.055,638,5514.5,8.64341,54.9848,43.4355,22.0726,22.2822,0,20,0,0,0,60,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,0,0,0,0,0,23,57,133,331,796,1990,3352,22,46,0,182,10,850,35.7142,76.2246,64.9399,76.3357,61.8615,94.0839,48.1037,50.437,24.0433,36.6685,36.8639,39.9214,35.7518,36.1915,26.3416,22.0015,35.7716,62.6269,70.9096,71.217,64.1421,67.1692,51.0237,44.3347,39.0865,70.5711,64.2594,75.2948,64.2426,70.8525,44.5625,42.9452,0.0622226,0.423846,-0.338225,-0.00545584,0.0592348,0.168655,-0.0823312,0.645344,0.377176,0.123137,0.191134,0.0801928,0.139195,0.228172,0.266401,0.844448,0.544373,0.366876,0.376005,0.219877,0.356369,0.429579,0.578013,1.37867,-0.0448435,0.359199,0.0519394,0.102136,-0.0360452,0.520679,0.0422841,1.00506,0.722364,0.658924,0.905307,1.14551,1.30537,1.31629,1.59187,0.972243,0.319546,0.376391,0.405615,0.729103,0.703599,0.63207,1.04331,1.28347,0.488492,0.59175,0.637078,0.83957,0.884639,0.761136,1.49474,2.53194,0.879294,0.790127,1.87987,1.43936,1.19673,1.36682,1.3953,0.730022,6.5,3.33333,2.0625,1.96333,1.36167,0.611428,0.433177,0.127236,0.045625,0.0288746,0.309524,0.15873,0.0982143,0.0934921,0.0648413,0.0291156,0.0206275,0.00605886,0.00217262,0.00137498,0.784151,17.0067,17.0007,17.0001,16.999,16.999,8.02878,8.00301,7.18005,22.4711,22.4565,22.4547,22.4483,22.4483,20.8803,20.7265,20.7246,3.51563,3.46701,3.32592,3.29754,3.2939,3.279,3.279,3.1409,1.08113,1.01197,0.968021,0.629403,0.412209,0.132098,-0.0337015,-0.166675,17.2684,17.0936,17.0913,17,17,9.41329,9.09188,8.44254,23.5919,23.4592,23.0079,22.4493,22.4493,22.3996,22.076,21.6518,5.57245,5.15545,4.97923,4.66177,4.32042,4.07624,3.96651,3.60767,4.10765,3.82113,3.45374,3.28265,2.93181,2.68541,2.315,2.315,1,1,0,1,0,0,0,3,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,2,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.88264,-0.537722,0.478261,3.25106,"103112-35-2","FENCHLORAZOLE-ETHYL","Fenchlorazole-ethyl","C12H8Cl5N3O2","CCOC(=O)c1[n]c([n]([n]1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl",-8.1752,3033865,"ethyl 1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylate","1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylic acid ethyl ester","ethyl 1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylate","ethyl 1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylate","ethyl 1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylate","1-(24-dichlorophenyl)-5-(trichloromethyl)-124-triazole-3-carboxylic acid ethyl ester","InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(1516)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H2H21H3","GMBRUAIJEFRHFQ-UHFFFAOYSA-N","C12H8Cl5N3O2",403.5,"CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3033865","Train"
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"Row62",0,0,0,0,2,0,0,0,0,0,0,12,3,12,0.5,1,11,30.5,22,0,0,0,0,18,1,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,335.836,7.46301,45,23,46,24,2,0,1,247.133,69.2124,1.53805,6,0.000409205,15.6026,1.84,1.97067,32,109.945,121.739,0.28729,29.7311,0.66069,43.8706,0.974902,44.4534,0.987854,55.64,1.23644,32.8261,0.729469,110,289.605,192,12,470.653,49.8333,5748,8693.6,5638,12238.7,23.0561,159.361,1400,5.5336,76.0187,47.3065,1251.68,46.2706,2991.5,23.6532,5.40943,2334,14814,24.9599,167.125,5536,1101.64,1101.73,1314.16,1106,1091.22,1092.67,1810.51,1.69387,1.73918,1.73929,1.64078,1.73288,1.7383,1.73744,1.8898,1.99102,4.90294,21.0947,153.284,49.5123,2.15271,16.6565,11.1134,9.44606,7.33953,5.90754,4.54505,0.724195,0.463058,0.304712,0.193146,0.125692,0.0811616,14.3055,8.34779,5.93722,3.90139,2.57971,1.61063,0.621978,0.347824,0.191523,0.102668,0.0548875,0.0287613,16.3232,10.9209,9.19886,7.10059,5.71403,4.34995,1.04347,72.612,3.56178,164.943,58.558,17.8668,8.97192,5.27685,6.96956,524,254,11.0435,1.7845,20.5104,89,753,105,0.557453,0.313691,0.167388,0.089062,1,2,0.393353,2.91402,3.58985,7.71468,908.232,10800.6,4.34965,4.49136,1.91417,5.12112,3.40598,2.07838,45.5864,0.250798,0.402051,0.661464,1.53805,69.2124,0.280061,3.9538,0.269161,2.44882,110.197,0.445901,3.04303,0.428547,4.34719,195.624,0.791571,1.14466,0.760764,4.90819,220.869,0.893723,0.583659,0.85894,5.0583,227.624,0.921056,0.433551,0.885209,4.99708,224.869,0.909908,0.49477,0.874496,2.41022,3.55535,100.735,100.741,119.199,162.334,101.188,99.9033,100.061,1.53992,1.55149,-0.423466,-3.74444,1.13039,1.26233,1.15942,200.39,200.39,239,329.077,201.762,199.046,199.565,0,0,103.851,0,0,0,0,0,0,0,0,0,103.851,0,0,0,99.7359,0,0,0,31,38,47,56,54,55,57,57,48,91.25,163.125,283.938,353.719,488.719,660.852,908.656,628.797,692,7327.04,10.5882,74.8133,46.0468,23.0561,23.2144,0,15,0,0,0,4,0,0,6,0,0,0,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,55,124,289,666,1567,2748,23,48,0,172,0,744,29.7904,41.9483,46.2835,43.2392,37.0481,30.6097,28.5075,29.7268,29.9186,42.6619,47.3085,44.8261,40.9698,35.3659,31.7406,29.9847,47.2794,83.376,107.722,100.744,102.308,94.9058,77.9939,71.6609,39.7774,56.9538,63.6886,58.8507,49.7414,41.6303,38.4321,35.6629,0.46115,0.489196,0.584802,0.296091,0.27134,0.355898,0.255754,0.0550832,0.587202,0.462473,0.419466,0.605875,0.525067,0.504599,0.346302,0.517864,0.711596,0.56481,0.596051,0.664011,0.586689,0.590119,0.521741,0.660177,0.536044,0.606657,0.659646,0.712178,0.735466,0.659816,0.604348,0.844943,0.346558,0.483424,0.675955,0.736765,0.537691,0.345086,0.436298,0.56432,0.258301,0.428027,0.337525,0.504505,0.599308,0.622137,0.694044,0.895644,0.354215,0.511331,0.536676,0.573158,0.67813,0.859089,1.00067,1.30008,0.862832,0.965421,0.998007,1.47125,1.24668,0.880001,1.10064,1.76636,4,2.44445,1.5,1.02667,0.520833,0.345306,0.293403,0.172336,0.125625,0.0700949,0.181818,0.111111,0.0681818,0.0466667,0.0236742,0.0156957,0.0133365,0.00783344,0.00571023,0.00318613,0.477214,17.0011,8.02904,8.00981,8.003,7.04477,6.31983,6.22697,6.19031,22.4559,20.9073,20.8089,20.771,20.7282,20.7273,20.7262,20.6847,3.51597,3.48006,3.46708,3.29593,3.02474,2.77264,2.69406,2.65938,1.05733,0.984479,0.924187,0.881103,0.629846,0.62463,0.411832,-0.0313361,17.0924,9.26587,9.08783,8.64283,8.37847,8.04196,7.75647,7.65038,23.4665,22.7603,22.485,22.4482,22.0436,21.8593,21.8042,21.6337,5.45292,5.11019,4.66066,4.58424,4.38461,4.08589,3.88481,3.69474,4.22874,3.38629,3.3118,3.17941,2.90438,2.60674,2.55675,2.30188,2,5,1,0,0,0,0,5,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,2,4,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,0,2,0,0,0,0,1,0,4,0,2,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.93074,-0.772128,0.458333,3.97263,"99607-70-2","Cloquintocet-mexyl","Cloquintocet-mexyl","heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate","CCCCCC(C)OC(=O)COc1ccc(Cl)c2ccc[n]c12",-7.3979,93528,"1-methylhexyl 2-[(5-chloro-8-quinolyl)oxy]acetate","2-[(5-chloro-8-quinolinyl)oxy]acetic acid heptan-2-yl ester","heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate","heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate","heptan-2-yl 2-(5-chloranylquinolin-8-yl)oxyethanoate","2-[(5-chloro-8-quinolyl)oxy]acetic acid 1-methylhexyl ester","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/h68-1113H3-5712H21-2H3","COYBRKAVBMYYSF-UHFFFAOYSA-N","C18H22ClNO3",335.8,"CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2","https://pubchem.ncbi.nlm.nih.gov/compound/93528","Train"
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"Row64",0,0,0,1,0,0,0,0,0,0,0,2,1,9,0.5625,2,0,18,18,0,0,0,0,9,1,3,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,283.352,8.33387,34,16,34,16,1,0,0,172.974,62.6309,1.84208,5,0.00850517,9.53416,1.64103,1.81464,22,63.1696,53,0.252488,21.7945,0.641014,33.1765,0.975779,33.4453,0.983687,42.256,1.24282,22.9568,0.675199,76,177.356,152,9,303.737,35.1667,1658,2305.32,1457,2674.48,15.7812,110.322,424,3.53333,46.8381,31.4095,395,0,565,15.7048,2.39172,562,1912,22.6404,96.7429,817,232.464,231.199,413.875,390.459,378.001,396.434,369.214,2.69453,3.05927,3.06411,2.44273,2.52702,2.5635,2.50304,3.22988,4.36957,5.93024,26.4751,67.9445,36.108,2.25675,12.1818,7.53102,6.63625,5.08946,4.13112,2.24048,0.761362,0.470689,0.301648,0.188499,0.125185,0.0800171,12.3689,9.45656,9.20477,8.50834,7.61303,5.21856,0.773054,0.591035,0.418399,0.315124,0.230698,0.186377,11.5437,6.51503,4.92406,3.35838,2.33942,1.09735,1.77311,62.7134,2.61445,100.143,44.4902,14.4636,6.36618,3.70243,5.75485,178,93,5.8125,0.859375,9.5,34,304,40,0.566518,0.340178,0.185401,0.0830289,0.75,2,0.5,1.92379,2.68509,6.73423,322.211,2855.31,3.875,3.96875,1.79474,4.15252,2.55324,1.91284,34.0624,0.494737,0.716778,1.55157,1.84208,62.6309,0.362083,3.24538,0.356308,2.38706,81.1602,0.469205,2.7004,0.461721,4.01307,136.444,0.788816,1.07439,0.776234,4.43262,150.709,0.871283,0.654843,0.857386,4.43262,150.709,0.871283,0.654843,0.857386,4.43262,150.709,0.871283,0.654843,0.857386,2.42313,1.60944,31.2846,31.1346,53.8914,49.5377,50.9074,49.317,51.6748,2.74286,2.7533,-0.285371,-3.01591,0.796219,1.01472,0.780038,61.8839,61.6124,108.068,103.448,101.019,97.6192,102.57,0,39.3155,0,0,0,0,0,0,0,0,0,39.3155,0,0,0,0,0,0,0,0,22,27,33,28,25,17,10,5,1,34,45,35,31,23,12,8,2,200,251,1.255,0.575049,30.8942,16.186,16.3484,0,0,0,0,0,0,0,0,8,12,3,0,0,0,0,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,38,87,212,497,1222,2088,16,32,0,120,10,542,36.2766,51.095,51.0528,53.0173,28.4404,25.5575,12.1236,2.23343,21.8435,31.5463,34.1709,34.9531,32.4237,33.7824,26.9482,11.195,34.668,66.2142,73.7659,78.7634,78.6087,79.85,89.1665,54.8487,31.4696,46.3156,49.5627,50.9476,39.5358,41.0196,33.407,13.189,0.247214,-0.0548904,0.273293,0.246622,0.148771,0.234243,0.243811,0,0.498989,0.178731,0.222752,0.254994,0.787011,1.20305,1.47981,0,0.643728,0.449125,0.477616,0.381651,0.922063,1.28362,1.45077,0,0.76275,0.702599,0.757455,0.692884,0.332932,0.473284,0.544684,0,0.893796,1.2769,0.952861,0.536283,0.313947,0.509479,0.562934,0,0.327678,0.448768,0.664276,0.960538,0.809685,0.788418,0.913595,0,0.424786,0.840852,1.05348,1.21041,1.20771,1.34035,1.50102,0,1.70131,3.04614,1.43192,1.74359,0.747956,1.17443,1.35903,0,4.5,2.66667,1.75,0.855,0.5,0.248299,0.0408163,0,0,0,0.3,0.177778,0.116667,0.057,0.0333333,0.0165533,0.00272109,0,0,0,0.704052,16.0111,16.0019,14.999,8.02203,8.00391,7.99329,7.01806,6.17186,24.5337,24.4342,24.3336,20.7508,20.6906,20.6788,20.6483,20.5864,3.50705,3.50164,3.46686,2.97988,2.734,2.72845,2.6083,2.57433,0.992245,0.968261,0.966081,0.892109,0.630799,0.420175,0.414741,-0.0226266,16.821,16.2007,14.8097,8.8484,8.41619,7.87561,7.59518,7.56499,25.7265,24.9229,23.8494,22.0466,21.6506,21.5277,21.1509,20.8805,5.30641,4.8612,4.32895,4.08276,3.93358,3.35603,3.2719,2.97496,4.15703,3.96506,2.92317,2.37335,2.29456,2.15906,1.88448,1.63591,3,2,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,3,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,4.16993,-0.550464,0,0.234209,"98886-44-3","Fosthiazate","Fosthiazate","C9H18NO3PS2","CC(CC)SP(=O)(OCC)N1CCSC1=O",-5.3768,91758,"3-[ethoxy(sec-butylsulfanyl)phosphoryl]thiazolidin-2-one","3-[(butan-2-ylthio)-ethoxyphosphoryl]-2-thiazolidinone","3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-13-thiazolidin-2-one","3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-13-thiazolidin-2-one","3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-13-thiazolidin-2-one","3-[ethoxy-(sec-butylthio)phosphoryl]thiazolidin-2-one","InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(1213-5-2)10-6-7-15-9(10)11/h8H4-7H21-3H3","DUFVKSUJRWYZQP-UHFFFAOYSA-N","C9H18NO3PS2",283.4,"CCC(C)SP(=O)(N1CCSC1=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/91758","Train"
"Row66",0,0,0,0,2,0,0,0,0,0,0,9,2,12,0.48,3,6,31,25,0,0,0,0,19,2,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,364.943,7.44781,49,24,50,25,2,0,1,275.121,76.3138,1.55742,10,0.000578704,14.9094,1.65517,1.86121,38,115.595,125.833,0.273112,32.3016,0.659217,47.0353,0.959904,47.5344,0.97009,59.912,1.22269,36.4859,0.74461,126,253.629,260,18,452.785,50.3333,6152,8396.98,5985,10932.8,23.6284,4208.77,1510,5.47101,83.7613,51.9967,1207.5,42.815,3218.5,25.9983,4.62261,2114,11067,27.7741,199.875,5678,1070.5,1070.18,1325,1251.12,1233.66,1256.01,1168.37,1.77786,1.79855,1.79879,1.6921,1.7519,1.75763,1.75224,1.83366,1.88708,5.57801,17.7573,158.908,48.3272,2.01363,18.121,10.998,11.6892,8.18563,6.11099,4.24146,0.75504,0.439921,0.307611,0.186037,0.12222,0.0744115,16.7552,9.36848,9.34132,5.31216,3.40102,2.22892,0.698132,0.374739,0.245824,0.120731,0.0680204,0.0391038,17.5519,10.5028,11.0997,7.37222,5.44824,3.61699,1.12422,75.2515,3.41628,184.284,61.2682,19.2367,7.03118,4.72741,5.63569,508,251,10.4583,1.66319,21.1389,94,764,74,0.616915,0.333795,0.148385,0.0727941,0.857143,2,0.38208,2.67353,3.54268,7.83315,977.78,11828,3.77205,4.55804,1.93041,5.0927,3.31547,2.09596,46.8792,0.250672,0.399545,0.668074,1.55742,76.3138,0.277383,4.05729,0.268181,2.41419,118.295,0.429976,3.20052,0.415713,3.48066,170.552,0.619918,2.13405,0.599354,3.88882,190.552,0.692613,1.72589,0.669638,3.97046,194.552,0.707153,1.64425,0.683694,4.05209,198.552,0.721692,1.56262,0.697751,2.42057,3.58352,93.5368,93.5151,114.659,102.18,108.015,106.613,108.361,1.80777,1.82081,-0.227843,-0.909038,0.785755,0.9185,0.749067,186.366,186.32,231.03,207.536,215.852,212.926,216.54,0,0,151.672,0,0,0,0,0,0,0,0,0,151.672,0,0,0,0,0,0,0,38,44,50,57,61,59,49,61,64,86.25,130.875,194.063,226.125,253.125,234.563,365.563,506.625,746,4236.19,5.67854,39.3535,47.2543,24.0618,24.2162,0,3,7,0,0,7,0,0,0,4,0,0,3,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,63,145,357,834,2042,3490,24,50,0,202,0,962,33.579,52.2398,67.9623,54.2106,41.6141,37.6004,35.06,24.8923,32.8211,49.715,62.0553,60.0778,49.1236,38.5959,33.3028,30.6935,50.229,88.3024,116.801,150.311,116.429,88.7408,61.3301,71.6211,47.8788,74.6805,94.1166,85.3511,71.9997,61.8456,54.4527,44.5875,0.451658,0.383233,0.376141,0.178067,0.5536,0.479416,0.308776,0.117238,0.0410503,0.62188,0.289863,0.391647,0.111552,0.397537,0.402985,0.0334737,0.392617,0.744415,0.539762,0.6245,0.489979,0.688302,0.625335,0.358842,0.458674,0.522034,0.813477,0.706518,0.717816,0.76024,0.750627,0.410831,0.586151,0.662602,0.823694,0.960948,1.24927,1.18292,1.02358,0.39794,0.504125,0.413121,0.521285,0.764503,0.789393,0.321603,0.390326,0.739654,1.01726,0.649092,0.872356,1.19824,1.45246,0.69565,0.668569,1.30567,1.0008,1.18024,1.85756,2.00011,1.31,2.09776,2.1284,1.03503,8,4.22222,2.25,1.46667,1,0.406531,0.314236,0.3613,0.275625,0.157127,0.347826,0.183575,0.0978261,0.0637681,0.0434783,0.0176752,0.0136624,0.0157087,0.0119837,0.0068316,0.802335,17.0011,16.002,8.02202,7.12767,6.93142,6.32055,6.23529,6.21929,24.4342,22.4559,20.9002,20.8188,20.7987,20.7715,20.7275,20.7217,3.50413,3.29596,3.08278,2.89952,2.79687,2.76127,2.68991,2.64719,1.063,1.063,1.01203,0.87988,0.862561,0.414943,0.0761471,-0.120116,17.0926,16.1998,9.17028,8.64345,8.53952,7.99846,7.9742,7.39805,24.9514,23.2248,23.1576,22.5626,22.3978,21.9938,21.8042,21.7622,5.34879,5.12606,4.66537,4.5177,4.44233,4.09402,3.84901,3.69474,4.21581,3.97336,3.46981,3.15021,3.01159,2.60674,2.59614,2.48695,6,1,0,2,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,2,6,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,3,0,0,0,0,4,2,0,1,0,0,0,1,0,3,0,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,4.9542,-0.781627,0.24,4.21797,"96489-71-3","PYRIDABEN","Pyridaben","2-tert-butyl-5-[(4-tert-butylbenzyl)sulfanyl]-4-chloropyridazin-3(2H)-one","CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O",-5.9281,91754,"2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloro-pyridazin-3-one","2-tert-butyl-5-[(4-tert-butylphenyl)methylthio]-4-chloro-3-pyridazinone","2-<I>tert</I>-butyl-5-[(4-<I>tert</I>-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one","2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one","2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-one","2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloro-pyridazin-3-one","InChI=1S/C19H25ClN2OS/c1-18(23)14-9-7-13(8-10-14)12-24-15-11-21-22(19(45)6)17(23)16(15)20/h7-11H12H21-6H3","DWFZBUWUXWZWKD-UHFFFAOYSA-N","C19H25ClN2OS",364.9,"CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/91754","Train"
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"Row69",0,1,0,0,1,0,0,0,0,0,0,4,2,6,0.315789,4,0,23,16,0,0,0,0,13,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,252.271,7.41972,34,18,35,19,2,0,0,172.974,49.2584,1.44878,7,0.00267292,11.8492,1.74194,1.93148,28,75.5279,68,0.260702,22.2015,0.652986,33.8706,0.996194,34.4939,1.01453,42.968,1.26376,22.844,0.671882,86,288,160,10,462,41,2548,4664,2442,7726,17.8844,151.407,612,4,56.0647,36.9673,507,23.8098,948.5,18.4837,2.71397,887,3488,20.8449,109.987,1824,524.75,524.836,567.855,523.729,520.523,520.571,697.294,1.93703,2.47114,2.47093,2.35213,2.47373,2.4818,2.48168,2.77184,2.1767,4.85102,38.6498,463.036,51,2.83333,13.2841,8.54091,7.72591,5.89598,4.95855,3.08669,0.738005,0.449522,0.286145,0.178666,0.12094,0.0701521,10.2704,6.20334,4.73809,2.97271,2.06941,1.29606,0.57058,0.326491,0.175485,0.0900822,0.0504733,0.0294559,13.2841,8.54091,7.72591,5.89598,4.95855,3.08669,0.979474,54.4631,2.94968,124.849,41.8394,13.1278,5.12919,2.941,3.74083,282,137,7.61111,1.38889,12.6667,51,306,52,0.584127,0.331685,0.177671,0.0826068,1,2,0.463325,2.55773,3.02928,7.04069,463.48,4308.9,3.41938,4.13559,1.71776,4.57618,2.89194,1.96536,29.2729,0.313414,0.470903,0.917815,1.44878,49.2584,0.284774,3.63869,0.274109,2.48224,84.3962,0.487913,2.60522,0.469641,3.88879,132.219,0.764387,1.19867,0.73576,4.18291,142.219,0.822199,0.904555,0.791408,4.18291,142.219,0.822199,0.904555,0.791408,4.18291,142.219,0.822199,0.904555,0.791408,2.44972,2.89037,60.8307,60.8412,66.2104,82.5305,60.705,60.3105,60.3164,1.25,1.24636,-0.592106,-7.50396,1.2936,1.43064,1.42857,120.411,120.436,133.013,172.565,120.116,119.19,119.204,0,0,53.6833,0,0,0,0,0,0,0,0,0,53.6833,0,0,0,0,0,0,0,27,33,41,44,45,42,36,28,12,54,77,86,96,94,84,70,32,349,679,1.94556,3.72091,35.2228,18.1084,18.3132,0,0,0,0,0,0,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,46,109,266,639,1565,2662,18,38,6,146,40,680,22.3629,30.3924,36.1554,37.5614,30.5744,16.5695,14.878,10.5615,22.816,32.2847,36.5523,35.2592,31.7605,25.7938,18.2254,11.7484,36.7433,64.3731,84.3665,83.8122,79.6751,72.2752,59.9709,34.0203,25.8547,36.8451,40.4689,36.1471,30.8408,26.6301,19.2402,11.5106,0.669295,0.684798,0.392666,0.212015,0.338338,0.365487,0.350672,0.0934132,0.518305,0.191445,0.22498,0.497999,0.868932,0.252836,0.219153,0.606488,0.756178,0.448132,0.419057,0.564504,0.862333,0.59529,0.36805,0.532372,0.770382,0.832033,0.870841,1.00174,1.07502,0.859099,1.12089,1.11995,0.112565,0.10809,0.146337,0.121655,0.0696881,0.162118,0.0852084,0.098779,0.296991,0.642738,0.727738,0.59172,0.457988,0.845773,1.29344,1.41516,0.537846,0.963188,0.999979,0.728353,0.491037,1.48435,1.86148,1.45692,1.0588,0.979176,1.37024,1.28756,0.755672,1.33012,0.825182,0.908619,4,2.27778,1.875,1.23444,0.653333,0.329751,0.143211,0.0871914,0.0246914,0.02,0.235294,0.133987,0.110294,0.0726144,0.0384314,0.0193971,0.0084242,0.0051289,0.00145243,0.00117647,0.6262,8.02985,8.02244,8.02066,8.00591,8.00295,6.27493,6.19837,6.16732,20.8621,20.7821,20.7511,20.6902,20.6812,20.6306,20.5516,20.4832,3.51638,3.5049,3.50169,3.47257,3.46695,2.7377,2.6648,2.63419,0.964,0.946292,0.90548,0.645633,0.62926,0.413992,0.413153,0.411266,9.22862,9.11733,8.81361,8.65049,8.31622,8,7.59009,7.19878,23.0939,22.6821,22.2262,21.732,21.6628,21.2545,20.5844,19.7582,5.30699,5.06414,4.72043,4.63463,4.14762,4.07973,3.72705,3.18449,3.93105,3.37478,3.12426,2.80752,2.51528,2.25832,1.80677,1.47911,1,1,0,0,4,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,1,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,2,0,1,0,2,1,4,1,0,0,0,1,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.219647,0,0.407153,"95266-40-3","Trinexapac-ethyl","Trinexapac-ethyl","ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexanecarboxylate","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1",-4.7905,92421,"ethyl 4-[cyclopropyl(hydroxy)methylene]-35-dioxo-cyclohexanecarboxylate","4-[cyclopropyl(hydroxy)methylidene]-35-dioxo-1-cyclohexanecarboxylic acid ethyl ester","ethyl 4-[cyclopropyl(hydroxy)methylidene]-35-dioxocyclohexane-1-carboxylate","ethyl 4-[cyclopropyl(hydroxy)methylidene]-35-dioxocyclohexane-1-carboxylate","ethyl 4-[cyclopropyl(oxidanyl)methylidene]-35-bis(oxidanylidene)cyclohexane-1-carboxylate","4-[cyclopropyl(hydroxy)methylene]-35-diketo-cyclohexanecarboxylic acid ethyl ester","InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-816H2-6H21H3","RVKCCVTVZORVGD-UHFFFAOYSA-N","C13H16O5",252.26,"CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1","https://pubchem.ncbi.nlm.nih.gov/compound/92421","Train"
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"Row73",0,0,0,0,2,0,0,0,0,0,0,11,3,6,0.352941,0,11,22.5,2,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,334.846,18.6026,18,16,19,17,2,0,6,75.0586,24.3296,1.35164,8,0.00617284,10.1752,1.65517,1.88881,30,61.2674,46.75,0.220479,17.2486,0.958254,19.2157,1.06754,18.7773,1.04318,21.76,1.20889,26.7688,1.48716,86,149.63,196,14,301.918,34,1566,1966.96,1447,2162.84,15.2001,139.485,374,3.11667,50.5095,34.5595,272.081,14.3272,443.5,17.2798,1.20867,976,4708,9.0114,50.0895,2279,223.039,221.808,276.848,262.539,257.849,269.188,232.32,2.25953,3.74087,3.74519,3.52952,3.59082,3.60999,3.5629,3.70769,0.305494,0.557898,3.54767,58.4823,25.4074,1.58796,12.033,7.43043,7.25347,6.2551,5.17134,4.06789,0.752063,0.437084,0.27898,0.173753,0.107736,0.0677982,11.9581,6.30638,5.44312,4.26389,3.11391,2.16273,0.747379,0.370964,0.209351,0.118441,0.0648732,0.0360455,10.033,6.27573,5.82025,4.77182,3.81421,2.90385,1.11289,63.6351,2.54883,114.603,22.4902,12.8618,4.59097,2.10232,3.69049,170,84,5.25,0.8125,6.9375,34,204,26,0.613095,0.385507,0.207907,0.114317,0.75,2,0.5,1.90564,2.46425,6.75521,295.71,2526.45,2.25,3.97781,1.40564,4.42172,2.44397,1.91739,22.5518,0.37594,0.528771,1.24395,1.35164,24.3296,0.324141,2.81828,0.292899,1.75272,31.5489,0.420323,2.41721,0.37981,2.6416,47.5489,0.63349,1.52832,0.572431,2.9477,53.0586,0.706896,1.22222,0.638762,2.9477,53.0586,0.706896,1.22222,0.638762,3.16992,57.0586,0.760188,1,0.686917,2.50408,3.55535,28.41,28.2412,36.041,29.6927,33.973,33.3002,34.9314,3.88235,3.96725,0.171428,3.24233,1.15823,1.48171,0.699646,52.9377,52.5152,71.9107,56.1432,66.7878,65.1186,69.1631,0,0,54.1548,0,0,0,0,0,0,0,0,0,54.1548,0,0,0,51.881,0,0,0,26,36,48,60,56,51,40,37,22,99.75,194.625,356.063,478.406,630.281,768.867,1042.24,768.867,413,4580.88,11.0917,46.9948,31.7166,16.0635,16.4145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,71,0,0,0,0,0,17,43,105,265,657,1653,2756,16,34,0,138,0,682,28.8778,49.7556,77.9777,88.9069,78.7182,24.4866,8.71935,0,18.2486,28.4972,34.7752,30.3878,20.0409,6.79979,1.31368,0,20.8381,33.6761,45.4823,40.5253,29.4287,13.0208,2.63805,0,36.4563,59.4161,79.9711,77.7379,57.8492,19.2195,4.86551,0,-0.114121,-0.203783,-0.116799,0.00672105,0.58718,0.86142,2.3712,0,-0.214789,0.114953,-0.0304384,-0.0214717,0.939936,0.125728,0.45902,0,0.24373,0.482058,0.368743,0.460914,1.14876,0.431054,0.655687,0,-0.0956723,-0.199001,-0.171707,-0.108686,0.45285,0.654279,2.14929,0,0.780877,0.992141,1.1668,1.3463,1.05877,1.1049,0,0,0.634342,0.634736,0.492941,0.568778,0.377899,0.0817675,0,0,1.16561,1.07301,0.915219,1.05602,0.569454,0.257127,0,0,0.720974,0.942812,1.08947,1.25708,1.02138,1.02138,0,0,4,2.66667,2.125,1.91111,0.472222,0.120816,0,0,0,0,0.266667,0.177778,0.141667,0.127407,0.0314815,0.00805442,0,0,0,0,0.753054,17.0062,17.0001,17.0001,17.0001,17.0001,17.0001,6.3508,6.23938,22.462,22.4552,22.4548,22.4547,22.4542,22.4542,20.9265,20.815,3.30611,3.29716,3.29449,3.29445,3.29162,3.29146,2.80766,2.69746,1.56402,1.52572,1.46096,1.27912,1.22823,1.17959,1.13339,1.03349,17.1031,17.1026,17.0925,17.0922,17.0822,17.082,8.7646,7.91291,23.79,23.3735,23.1601,23.0219,22.8401,22.7665,22.2698,21.8165,5.51451,4.89141,4.5936,4.27024,4.04474,3.73658,3.37955,3.07275,4.43899,3.83301,3.54265,3.24071,3.01451,2.75031,2.3858,2.07113,0,0,0,0,0,0,0,2,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.49185,-0.611626,0.647059,6.60741,"90948-28-0","1,2,4,5,6,8-HEXACHLORONAPHTHALENE","Naphthalene, 1,2,4,5,6,8-hexachloro-","1,2,4,5,6,8-Hexachloronaphthalene","Clc1cc(Cl)c(Cl)c2c1c(Cl)c(Cl)cc2Cl",-6.4559,108036,"124568-hexachloronaphthalene","124568-hexachloronaphthalene","124568-hexachloronaphthalene","124568-hexachloronaphthalene","124568-hexakis(chloranyl)naphthalene","124568-hexachloronaphthalene","InChI=1S/C10H2Cl6/c11-3-1-5(13)9(15)8-4(12)2-6(14)10(16)7(3)8/h1-2H","JHKLUUFTHIWTKX-UHFFFAOYSA-N","C10H2Cl6",334.8,"C1=C(C2=C(C(=CC(=C2Cl)Cl)Cl)C(=C1Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/108036","Train"
"Row75",0,0,0,0,2,0,0,0,0,0,0,13,2,7,0.35,1,12,27,12,0,0,0,0,14,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,295.172,9.52166,31,19,32,20,2,0,2,153.58,53.2576,1.71799,5,0.00141753,13.1177,1.86885,1.99452,26,81.8477,75.7895,0.256511,22.6331,0.730099,30.6588,0.988994,31.0526,1.0017,38.168,1.23123,26.9154,0.868239,92,235.21,162,11,348.306,40.6667,3010,4761.77,2944,7044.75,18.8731,52.7826,720,4.21053,59.944,38.9348,599.667,26.7168,1142,19.4674,3.02992,1150,5325,18.246,114.336,2468,537.645,537.214,598.768,551.659,548.842,551.15,664.421,1.8976,2.43893,2.43966,2.317,2.41337,2.41829,2.41478,2.52709,0.746604,1.51179,9.21377,83.9349,38.0247,2.0013,13.6649,9.20271,7.84786,6.12365,5.11763,3.84182,0.719207,0.460135,0.301841,0.191364,0.127941,0.0817409,11.819,6.40388,4.72641,3.08568,2.22399,1.32081,0.622054,0.320194,0.181785,0.0964276,0.0555997,0.0281024,12.9983,8.81781,7.3285,5.72757,4.68393,3.58979,0.960582,63.7283,3.10623,130.989,45.4495,14.0033,6.66441,3.77119,4.91177,300,146,7.68421,1.10249,12.2438,51,471,51,0.557707,0.318474,0.179913,0.100402,1,2,0.44715,2.40479,3.05371,7.21324,522.184,5193.53,3.68188,4.21932,1.77983,5.01475,2.93504,1.9978,30.0693,0.282877,0.427657,0.822793,1.71799,53.2576,0.346774,3.23621,0.325044,2.42901,75.2994,0.490294,2.52518,0.45957,4.16824,129.216,0.841356,0.785952,0.788633,4.58291,142.07,0.925057,0.371283,0.867089,4.7363,146.825,0.956017,0.2179,0.896109,4.7363,146.825,0.956017,0.2179,0.896109,2.35326,3.58352,58.1456,58.0972,65.334,74.5232,59.7975,59.4639,59.7694,1.82983,1.85662,-0.254827,-0.684043,0.967165,1.09402,0.890265,114.645,114.521,130.976,149.953,118.837,118.037,118.893,0,0,111.202,0,0,0,0,0,0,0,0,0,111.202,0,0,0,0,0,0,0,26,32,40,47,44,39,40,34,27,81,136.5,219.875,225.563,252.844,333.281,377.156,410.063,408,3424.54,8.39348,34.0129,38.1561,19.0951,19.2906,5,6,0,0,0,26,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,20,46,104,243,559,1315,2306,19,40,0,144,0,628,26.2942,36.8714,40.4508,44.7653,35.0725,37.4403,30.534,19.2841,22.9328,32.2778,35.5332,32.9359,31.2662,31.9301,28.714,18.8199,33.4997,53.2548,62.9534,64.6344,61.4461,64.3293,61.8325,48.4294,36.9202,53.0987,58.6481,53.872,47.4701,49.8934,46.0018,30.7112,0.306458,0.340611,0.317598,0.114145,0.197093,0.10556,-0.0114006,0.611972,0.202993,0.348658,0.280231,0.545807,0.26611,0.809197,0.442387,0.714144,0.48067,0.618349,0.551496,0.675815,0.515479,0.951574,0.636042,1.02246,0.214371,0.273685,0.292877,0.656395,0.300533,0.428902,0.456992,0.632148,0.528973,0.759644,0.97988,0.799511,0.636038,0.981221,1.12922,2.02663,0.535744,0.461259,0.529049,0.487054,0.671039,0.543766,0.792542,0.500228,0.837507,0.735425,0.853943,0.740419,1.12283,0.998755,1.22556,1.11531,0.75641,0.864621,0.998901,1.53633,1.00668,1.41794,1.7708,1.25705,3.5,1.77778,1.25,0.884445,0.576389,0.284082,0.236111,0.122449,0.03,0.0123457,0.194444,0.0987655,0.0694444,0.0491358,0.0320216,0.0157823,0.0131173,0.00680272,0.00166667,0.000685871,0.481867,17.0021,17.0001,8.01609,7.04439,7.02933,6.31013,6.26458,6.17378,22.4571,22.4547,20.8903,20.8532,20.7595,20.7372,20.7258,20.6516,3.49125,3.29791,3.29389,3.02099,2.9929,2.76894,2.72199,2.63632,1.21369,1.14433,1.09276,1.076,0.99941,0.648901,-0.0311297,-0.0417507,17.0936,17.0913,9.1311,8.7517,8.49949,7.91616,7.59777,7.33417,23.4908,23.0318,22.9368,22.5218,22.0929,21.7719,21.5736,21.1491,5.28911,5.08411,4.88243,4.33485,4.11949,3.94915,3.79115,3.59374,4.13639,3.80274,3.3894,3.07372,2.78857,2.55363,2.22368,2.03727,1,1,0,0,0,0,0,7,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,2,2,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,4.75489,-0.724226,0.6,3.71953,"88283-41-4","PYRIFENOX","Pyrifenox","1-(2,4-dichlorophenyl)-N-methoxy-2-(pyridin-3-yl)ethanimine","CON=C(Cc1c[n]ccc1)c1ccc(Cl)cc1Cl",-4.8928,55790,"1-(24-dichlorophenyl)-N-methoxy-2-(3-pyridyl)ethanimine","1-(24-dichlorophenyl)-N-methoxy-2-(3-pyridinyl)ethanimine","1-(24-dichlorophenyl)-<I>N</I>-methoxy-2-pyridin-3-ylethanimine","1-(24-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine","1-(24-dichlorophenyl)-N-methoxy-2-pyridin-3-yl-ethanimine","[1-(24-dichlorophenyl)-2-(3-pyridyl)ethylidene]-methoxy-amine","InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-68-9H7H21H3","CKPCAYZTYMHQEX-UHFFFAOYSA-N","C14H12Cl2N2O",295.2,"CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/55790","Train"
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"Row77",0,0,0,2,1,0,0,0,0,0,0,6,4,8,0.363636,0,6,25,26,0,0,0,0,18,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,274.408,5.9654,46,20,48,22,3,0,0,254.084,54.8138,1.1916,8,0.000868056,14.0985,1.84615,2.0237,31,87.7587,81.9,0.253698,28.5743,0.621181,43.702,0.950043,44.2105,0.961098,56.272,1.2233,30.4737,0.662471,112,210,258,19,414,42,3567,4747,3626,6211,19.6636,102.869,819,4.31053,67.296,44.1221,674.429,55.8328,1366.5,22.061,3.69979,1479,7932,17.2923,109.632,5583,706.417,706.584,790.784,704.419,698.143,698.238,1011.29,1.58718,2.23083,2.23069,2.15353,2.23251,2.23775,2.23767,2.37094,1.32643,2.9151,14.116,141.264,37.5,1.875,14.3805,9.45174,9.3481,7.98821,6.19156,5.05756,0.719023,0.429625,0.274944,0.173657,0.104942,0.0683454,13.109,7.81449,7.06446,5.44648,3.76619,2.85961,0.655451,0.355204,0.207778,0.118402,0.0638338,0.0386434,14.3805,9.45174,9.3481,7.98821,6.19156,5.05756,1.06561,58.3258,3.16097,155.324,44.9288,14.0958,4.85392,2.32792,3.421,345,161,8.05,1.06,13.01,59,458,52,0.60998,0.36633,0.177205,0.0969278,1,2,0.432193,2.39047,3.12628,7.33491,593.993,6007.29,3.92193,4.29673,1.97095,4.55551,2.98827,2.01371,27.3013,0.233877,0.357913,0.664413,1.1916,54.8138,0.215731,4.33196,0.21007,2.17114,99.8724,0.393069,3.35242,0.382753,3.85988,177.555,0.698803,1.66368,0.680464,4.54488,209.064,0.822816,0.978686,0.801223,4.71879,217.064,0.854302,0.804773,0.831882,4.76227,219.064,0.862173,0.761295,0.839547,2.60181,4.83628,72.8134,72.8296,81.0748,102.969,72.6189,72.0082,72.0174,0.5,0.498544,-0.236842,-2.16265,0.517442,0.572254,0.571429,145.127,145.161,162.386,210.887,144.72,143.444,143.463,0,80.0104,54.664,0,0,0,0,0,0,0,0,80.0104,54.664,59.54,0,0,0,0,0,0,34,46,59,74,70,57,60,70,73,66.75,96.875,139.563,119.25,111.406,138.031,192.219,249.563,757,2194.88,2.89944,16.2127,40.5283,20.0483,20.2949,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,56,136,345,860,2189,3628,20,44,0,180,20,896,25.5101,40.7094,41.0285,31.9723,25.1909,23.8962,25.0188,19.1164,30.0039,47.8838,56.1484,54.6135,45.4756,38.1319,38.7063,35.3181,47.919,92.0054,124.773,143.564,138.127,96.8723,90.7762,90.3318,35.0824,54.4639,61.7735,58.6948,49.9871,43.9393,45.6498,41.931,0.944245,0.753847,0.659692,0.556763,0.709936,0.886199,0.865024,0.96473,0.262769,0.437579,0.794269,0.65111,0.653203,0.519918,0.559285,0.655825,0.537467,0.614128,0.859115,0.773383,0.750278,0.747991,0.767317,0.907662,0.872038,0.961932,1.05385,1.02926,0.979115,0.894593,0.952961,0.950793,0.0761384,0.0690193,0.0492779,0.0686458,0.0515438,0.0623366,0.0610467,0.0625403,0.450625,0.568507,0.494859,0.660181,0.527501,0.385327,0.575554,0.503216,0.862563,0.884651,0.719976,1.02364,0.793042,0.806564,1.04532,1.06264,0.200227,0.338417,0.394221,0.541497,0.656998,0.645678,0.681679,0.608137,6.5,3.77778,1.95139,1.35833,0.513889,0.383719,0.325574,0.213152,0.044375,0.0246914,0.342105,0.19883,0.102705,0.0714912,0.0270468,0.0201957,0.0171355,0.0112185,0.00233553,0.00129955,0.794363,8.01154,8.00856,6.31793,6.22821,6.17852,6.17505,6.1607,6.10547,20.8978,20.8133,20.7591,20.7548,20.7406,20.685,20.6779,20.6061,3.48309,3.4778,2.78755,2.69299,2.64756,2.64469,2.63037,2.57547,1.05035,1.00077,0.975482,0.968845,0.900192,0.841915,0.619447,0.610008,9.18517,8.81664,8.51202,7.77857,7.49377,7.40481,7.30451,7,23.1852,22.9173,22.3284,22.0932,21.9652,21.619,21.5795,20.9212,5.27422,5.09447,4.53898,4.18017,3.93296,3.79401,3.47,3.46653,3.97593,3.61293,2.92232,2.82827,2.74396,2.31629,2.064,1.77073,4,1,1,0,3,1,2,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,3,1,0,0,1,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,3,0,4,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.885577,0.272727,3.63469,"87818-31-3","CINMETHYLIN","Cinmethylin",,"C[C@@]12CC[C@@](C[C@@H]1OCc1ccccc1C)(O2)C(C)C |o1:1,4,6|",-4.1209,16004722,"(1R2S4S)-4-isopropyl-1-methyl-2-(o-tolylmethoxy)-7-oxabicyclo[2.2.1]heptane","(1R2S4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane","(1<I>R</I>2<I>S</I>4<I>S</I>)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane","(1R2S4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane","(1R2S4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane","(1R2S4S)-4-isopropyl-1-methyl-2-(2-methylbenzyl)oxy-7-oxabicyclo[2.2.1]heptane","InChI=1S/C18H26O2/c1-13(2)18-10-9-17(420-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-81316H9-12H21-4H3/t16-17+18-/m0/s1","QMTNOLKHSWIQBE-KSZLIROESA-N","C18H26O2",274.4,"CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/16004722","Train"
"Row78",0,0,0,0,2,0,0,0,0,0,0,13,2,17,0.566667,1,12,37,19,0,0,0,0,19,1,5,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,433.817,9.03785,48,29,49,30,2,0,4,268.078,90.2924,1.88109,9,0.0000835287,18.7806,1.74874,1.91096,41,152.453,196.552,0.292627,33.0452,0.688441,49.4471,1.03015,50.6073,1.05432,60.04,1.25083,35.4182,0.73788,142,541.605,254,16,859.653,68.3333,11504,22946.4,11278,43333.9,28.4803,5373.87,2850,7.0197,104.247,61.5161,2373.67,69.8962,7770,30.758,6.14556,3554,21710,38.379,325.226,9993,2099.47,2097.18,2637.28,2096.26,2061.97,2059.41,4023.43,1.64816,1.35979,1.36104,1.25688,1.35637,1.36166,1.36154,1.55011,5.68599,4.84292,53.924,307.386,82.429,2.84238,21.4409,13.7017,12.7754,9.36366,6.66233,5.4544,0.739343,0.456724,0.311596,0.199227,0.125704,0.0826425,16.419,8.99857,6.11389,3.76469,2.27341,1.42616,0.566173,0.299952,0.149119,0.0800997,0.0428945,0.0216084,21.1076,13.5093,12.5282,9.12795,6.46657,5.20104,0.899857,92.2085,4.06467,225.375,78.4591,23.2678,10.6744,7.38813,8.56449,856,423,14.5862,2.49703,36.302,147,1437,164,0.579762,0.314141,0.1427,0.0809181,0.9,2,0.335033,3.27955,3.99357,8.36421,1621.39,23838,4.55609,4.8226,1.99035,5.45118,3.7715,2.1832,66.1729,0.221317,0.363247,0.565078,1.88109,90.2924,0.336814,3.70387,0.323915,2.8508,136.838,0.510442,2.73417,0.490894,4.34779,208.694,0.778482,1.23717,0.74867,4.66278,223.814,0.834882,0.92218,0.80291,4.91278,235.814,0.879645,0.67218,0.845959,4.59518,220.568,0.822776,0.989787,0.791268,2.37936,3.58352,152.066,151.879,191.413,294.568,151.743,149.245,149.041,3.03992,3.15337,-1.1297,-13.6909,2.72572,2.94428,2.90158,301.146,300.658,384.091,603.392,300.822,295.605,295.258,0,0,194.364,0,0,0,0,0,0,0,0,0,194.364,0,0,0,0,0,0,0,41,47,53,66,65,71,74,73,76,97.5,151.25,260,286.75,380.531,514.219,680.125,901.031,1081,10572.9,9.78069,107.026,57.4674,29.05,29.1661,0,40,0,0,12,3,0,0,52,0,0,186,47,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,30,71,159,374,856,2014,3533,29,60,0,224,0,990,38.612,59.8403,61.7816,54.3127,61.1881,45.3025,36.8984,39.1116,32.6623,45.4545,48.5197,46.4964,46.5048,42.6432,37.0479,34.1094,53.8381,96.3115,111.106,106.037,103.421,103.782,86.787,79.9105,42.4873,58.3162,60.9944,57.8959,59.8548,56.0233,45.6895,38.2707,0.343573,0.40855,0.0254082,0.446019,0.151429,0.526244,0.288159,-0.038987,0.418125,0.237537,0.4446,0.497478,0.419301,0.34453,0.547354,0.541564,0.56988,0.381047,0.459465,0.642463,0.562635,0.571596,0.690425,0.526969,0.403017,0.568863,0.608299,0.524248,0.869781,0.574529,0.450604,0.611138,0.403606,0.481931,0.612723,0.806349,0.849016,0.560456,0.45833,0.373583,0.447455,0.609134,0.689494,0.42295,0.571025,0.61382,0.616623,0.807861,0.511603,0.702292,0.591583,0.562583,0.657137,0.841881,0.84829,0.784051,0.924039,0.949567,1.68888,1.17191,1.90329,0.777596,0.955573,1.4621,7.5,3.55556,1.6875,1.83556,0.875,0.546122,0.491319,0.230285,0.225625,0.202224,0.267857,0.126984,0.0602679,0.0655556,0.03125,0.0195044,0.0175471,0.00822445,0.00805804,0.0072223,0.612471,17.0011,9.01411,8.999,8.999,8.02942,8.01198,8.00885,8.00881,22.4559,20.8846,20.8515,20.7402,20.7319,20.7284,20.7275,20.6908,3.94685,3.919,3.919,3.51627,3.48327,3.47916,3.47884,3.46683,0.632301,0.624121,0.615181,0.411802,0.295,0.295,0.252743,-0.0313125,17.0924,9.85418,9.26947,9.15793,9,9,8.92147,8.80622,23.2855,23.0716,22.6133,22.1932,21.9033,21.8042,21.7683,21.6895,5.41894,5.25299,5.13732,4.99609,4.6648,4.54615,4.15797,4.11315,4.01801,3.92101,3.32267,3.24479,2.94214,2.71659,2.60674,2.53239,2,3,1,1,0,0,0,6,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,8,2,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1,4,0,0,0,0,1,0,0,0,2,0,0,0,0,0,1,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,-0.648642,0.4,3.69762,"87237-48-7","HALOXYFOP-ETOTYL","Haloxyfop-etotyl","2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","CCOCCOC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F",-10.9101,91743,"2-ethoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoate","2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid 2-ethoxyethyl ester","2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","2-ethoxyethyl 2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propionic acid 2-ethoxyethyl ester","InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(2122)23/h4-710-12H38-9H21-2H3","MIJLZGZLQLAQCM-UHFFFAOYSA-N","C19H19ClF3NO5",433.8,"CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/91743","Train"
"Row79",0,0,0,0,1,0,0,0,0,0,0,7,1,12,0.631579,1,6,23,21,0,0,0,0,14,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,267.329,6.68323,40,19,40,19,1,0,0,212.877,59.3355,1.48339,5,0.00283506,11.7314,1.70149,1.85418,24,83.3354,82.3158,0.283007,25.0033,0.625082,39.1608,0.97902,39.7854,0.994636,49.968,1.2492,26.015,0.650376,86,272,146,8,449,42.5,3037,5191,2761,7597,19.1615,241.742,782,4.5731,57.3957,36.8617,684.333,0,1366.5,18.4308,3.46083,1052,4464,24.506,132.467,1743,594.178,594.445,735.669,588.786,581.815,577.3,990.203,2.41532,2.02949,2.02924,1.88633,2.03404,2.04134,2.04442,2.24582,2.15129,4.49729,20.1449,104.611,45,2.36842,14.2507,9.06208,7.74701,5.17686,4.58318,3.10238,0.750037,0.476952,0.322792,0.191736,0.1348,0.0838481,11.8566,6.4365,4.1066,2.13253,1.49026,0.867794,0.624032,0.338763,0.171108,0.0789827,0.0438312,0.0234539,14.2507,9.06208,7.74701,5.17686,4.58318,3.10238,1.01629,57.9911,3.04642,121.022,43.101,15.7966,8.02038,5.48967,6.66816,311,162,8.52632,1.44598,16.0499,59,443,54,0.545238,0.290914,0.172364,0.0903957,0.833333,2,0.44715,2.57559,3.24739,7.18819,555.304,5621.17,4.14266,4.2125,1.95048,4.64171,3.11114,1.99121,43.1034,0.373149,0.576553,1.0413,1.48339,59.3355,0.278731,3.83854,0.271711,2.47322,98.9288,0.464722,2.84871,0.453018,3.62757,145.103,0.681626,1.69436,0.664459,4.09644,163.858,0.769728,1.22549,0.750342,4.19644,167.858,0.788519,1.12549,0.768659,4.24644,169.858,0.797914,1.07549,0.777817,2.3285,1.79176,65.8242,65.8542,81.7833,111.658,65.2331,64.4211,63.9494,1.14286,1.13955,-0.570459,-4.99699,1.19607,1.30151,1.32852,130.505,130.569,164.137,228.312,129.27,127.541,126.57,0,0,58.7452,0,0,0,0,0,0,0,0,0,58.7452,0,0,0,0,0,0,0,24,27,34,37,37,36,33,26,19,54.25,91.375,139.438,153,176.156,187.313,130.781,100.688,321,1157.91,3.60718,9.43652,37.1411,19.1135,19.2591,0,9,0,0,0,0,0,0,29,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,43,94,218,488,1140,2021,19,38,0,134,0,560,23.4329,31.7091,31.3097,32.6172,28.9865,25.1429,20.6909,16.6751,23.8205,31.9625,34.3772,34.5385,35.3429,33.0149,29.6764,24.6391,41.992,72.9757,85.8939,76.2399,86.4502,83.9852,76.8873,77.7984,29.6128,39.7459,43.0635,42.548,41.7511,38.9708,34.7223,27.0834,0.456099,0.548951,0.471317,0.266902,0.475965,0.410443,0.442762,0.244188,0.417946,0.304876,0.14088,0.390044,0.414973,0.718811,0.565038,0.310324,0.570921,0.384729,0.427517,0.509321,0.627543,0.891189,0.744442,0.406397,0.849755,0.948224,0.838875,0.964857,0.925242,0.977532,1.03399,1.10115,0.107315,0.0578291,0.112899,0.0837114,0.0980459,0.0853661,0.0736413,0.080378,0.338999,0.616134,0.486836,0.808751,0.731951,0.478844,0.849612,1.71512,0.472873,0.683003,0.857094,0.997556,1.11587,0.88229,1.36085,2.13209,1.42103,1.26323,1.60494,1.66711,1.18096,1.14171,0.739104,0.671863,4.5,1.55556,1.3125,0.773333,0.631944,0.425306,0.215278,0.164273,0.08,0.0330579,0.25,0.0864198,0.0729167,0.042963,0.035108,0.0236281,0.0119599,0.00912628,0.00444444,0.00183655,0.538403,8.02918,8.01137,8.00846,8.00298,7.01961,6.29849,6.15346,6.14689,20.8838,20.7366,20.7289,20.7279,20.692,20.6883,20.5906,20.5785,3.51617,3.48334,3.47747,3.46707,2.97166,2.75949,2.62043,2.61573,0.968068,0.966986,0.925412,0.629056,0.627718,0.622376,0.413599,-0.0139872,9.27118,9.13775,8.72657,8.42585,8.29177,7.53875,7.16353,7.07355,23.0964,22.0743,21.9472,21.847,21.6479,21.6338,21.2007,20.5795,5.31185,5.098,4.54113,4.50565,4.23362,3.76426,3.61517,3.17284,4.00411,3.18514,2.93192,2.78951,2.5351,2.35057,2.24771,1.54492,4,2,1,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,4,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,0,3,0,0,0,0,0,1,0,1,4,0,0,0,0,0,1,1,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.724226,0.315789,2.67872,"87130-20-9","CARBAMIC ACID, (3,4-DIETHOXYPHENYL)-, 1-METHYLET","Diethofencarb","propan-2-yl (3,4-diethoxyphenyl)carbamate","CC(C)OC(=O)Nc1cc(OCC)c(cc1)OCC",-4.2007,91742,"isopropyl N-(34-diethoxyphenyl)carbamate","N-(34-diethoxyphenyl)carbamic acid propan-2-yl ester","propan-2-yl <I>N</I>-(34-diethoxyphenyl)carbamate","propan-2-yl N-(34-diethoxyphenyl)carbamate","propan-2-yl N-(34-diethoxyphenyl)carbamate","N-(34-diethoxyphenyl)carbamic acid isopropyl ester","InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H5-6H21-4H3(H1516)","LNJNFVJKDJYTEU-UHFFFAOYSA-N","C14H21NO4",267.32,"CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/91742","Train"
"Row81",0,0,0,1,2,0,0,0,0,0,0,18,3,9,0.333333,1,17,36.5,14,0,0,0,0,17,4,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,412.752,10.5834,39,25,41,27,3,0,3,206.131,70.586,1.8099,7,0.000118127,18.0875,1.94805,2.06164,32,121.214,130.16,0.250987,29.4156,0.754245,38.6471,0.99095,39.0729,1.00187,47.84,1.22667,35.9088,0.920739,126,297.838,218,16,444.091,53,6980,10317.8,7206,15405.7,24.4025,79.4796,1627,5.42333,87.8419,53.6822,1386.67,92.6953,3241.5,26.8411,3.88977,2405,13096,25.0218,208.806,5979,1056.28,1055.33,1360.49,1252.1,1233.33,1257.46,1266.68,1.48966,1.93348,1.93407,1.78656,1.87541,1.88151,1.87571,1.98847,1.89737,2.07575,13.3162,96.8553,47.0185,1.88074,17.6481,12.0974,10.8467,8.50523,6.64499,5.02169,0.705922,0.44805,0.301299,0.197796,0.127788,0.0836948,15.9867,9.37451,7.36596,4.98652,3.44271,2.41834,0.639467,0.347204,0.20461,0.115966,0.066206,0.0403056,16.4124,11.2173,9.67032,7.46346,5.66369,4.09254,1.04161,88.6264,3.79331,194.737,60.5475,18.277,8.72466,5.48024,6.37841,535,252,10.08,1.2896,21.1136,86,1104,101,0.574857,0.317044,0.161418,0.0855238,0.857143,2,0.371508,2.61701,3.43556,8.00639,1030.67,13026.4,4.05366,4.61526,1.75662,5.57497,3.25803,2.13459,36.9028,0.193027,0.301412,0.534044,1.8099,70.586,0.342433,3.47551,0.319871,2.62759,102.476,0.497141,2.65781,0.464386,4.22999,164.969,0.800315,1.05542,0.747583,4.73131,184.521,0.895165,0.554093,0.836185,4.97771,194.131,0.941785,0.307692,0.879732,4.97771,194.131,0.941785,0.307692,0.879732,2.3243,5.19296,87.4331,87.3462,112.397,105.1,103.421,101.862,103.934,3.13761,3.17889,-0.245827,0.899509,1.23548,1.44027,1.0679,172.079,171.865,225.04,209.704,205.606,202.283,206.8,0,63.2612,160.047,0,0,0,0,0,0,0,0,63.2612,160.047,0,0,0,0,0,0,0,36,43,52,60,57,60,67,72,76,108.875,181.813,267.375,282.75,355.406,505.125,730.688,1047.94,782,10810.7,13.8244,113.078,50.7916,25.073,25.2233,12,0,12,0,0,94,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,0,0,27,63,142,330,752,1745,3084,25,54,0,198,10,852,38.9057,57.8703,59.4096,59.7758,56.7444,52.1821,57.1049,55.3811,30.3659,44.2567,47.0254,41.9661,39.3822,42.8544,47.1811,46.0711,43.1157,70.7507,85.8578,80.0831,70.9465,77.2466,90.5677,89.5879,53.295,79.162,85.4213,80.8823,74.1152,73.8838,80.992,78.3528,0.183714,0.195038,0.186368,0.335408,0.108828,0.0250795,0.0596318,-0.120006,0.347975,0.513392,0.651212,0.232237,0.685954,0.748341,0.424735,0.628643,0.6291,0.757528,0.822728,0.646839,0.865731,0.810896,0.670462,0.792799,0.129391,0.194576,0.243108,0.435327,0.405235,0.317023,0.298488,0.239609,0.689137,0.891644,1.20892,1.20724,0.836586,0.470005,0.586823,0.88695,0.468537,0.475704,0.43389,0.453991,0.511648,0.472107,0.428738,0.356455,0.919718,0.907082,0.774867,1.0842,1.0184,0.812822,0.748461,0.500782,0.975065,1.10199,1.35413,1.58751,1.75902,1.23732,1.11023,1.35942,5.5,2.22222,1.15972,1.15056,0.423889,0.487347,0.39842,0.233599,0.219691,0.169064,0.229167,0.0925926,0.0483218,0.0479398,0.017662,0.0203061,0.0166008,0.00973331,0.00915381,0.00704435,0.498521,17.0032,17.0001,17.0001,16.002,7.17975,7.04856,7.03597,6.88068,24.4342,22.4582,22.4547,22.4547,20.8913,20.8768,20.7446,20.7275,3.29941,3.29461,3.2939,3.13986,3.02965,2.98919,2.85083,2.78109,1.10125,1.08112,1.04583,1.01185,0.13096,-0.0330757,-0.0351059,-0.167398,17.0936,17.0924,17.0913,16.2002,9.21988,8.71053,8.50789,8.12303,24.9313,23.4597,23.3496,23.0079,22.7057,22.3986,21.8042,21.7837,5.34771,5.23636,5.10573,4.76164,4.34013,4.23274,3.95652,3.78962,4.13751,4.06217,3.88716,3.29102,3.21599,3.12204,2.89631,2.60674,0,2,0,0,0,0,0,9,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,10,1,4,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,5.18982,-0.671814,0.62963,3.69118,"86598-92-7","Imibenconazole","Imibenconazole","4-chlorobenzyl N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioate","Clc1cc(Cl)c(cc1)N=C(C[n]1c[n]c[n]1)SCc1ccc(Cl)cc1",-9.1952,93483,"(4-chlorophenyl)methyl N-(24-dichlorophenyl)-2-(124-triazol-1-yl)ethanimidothioate","N-(24-dichlorophenyl)-2-(124-triazol-1-yl)ethanimidothioic acid (4-chlorophenyl)methyl ester","(4-chlorophenyl)methyl <I>N</I>-(24-dichlorophenyl)-2-(124-triazol-1-yl)ethanimidothioate","(4-chlorophenyl)methyl N-(24-dichlorophenyl)-2-(124-triazol-1-yl)ethanimidothioate","(4-chlorophenyl)methyl N-(24-dichlorophenyl)-2-(124-triazol-1-yl)ethanimidothioate","N-(24-dichlorophenyl)-2-(124-triazol-1-yl)thioacetimidic acid (4-chlorobenzyl) ester","InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-710-11H8-9H2","AGKSTYPVMZODRV-UHFFFAOYSA-N","C17H13Cl3N4S",411.7,"C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/93483","Train"
"Row82",0,0,0,0,2,0,0,0,0,0,0,14,2,16,0.533333,2,12,38,8,0,0,0,0,16,2,3,6,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,461.151,12.4635,37,29,38,30,2,0,8,192.75,80.4851,2.17527,12,0.000128601,17.9176,1.64929,1.85493,47,148.854,172.552,0.252027,28.5351,0.77122,40.9098,1.10567,42.3077,1.14345,46.184,1.24822,30.5959,0.826915,148,649.21,298,19,1064.31,71.6667,10118,23325.4,9898,51004,27.7144,64050.3,2502,6.16256,109.935,64.6698,2161,63.634,5860.5,32.3349,5.6033,3410,20031,38.8088,305.019,8295,1896.12,1890.2,2321.2,1899.28,1889.21,1870.07,2911.49,1.86272,1.59663,1.59971,1.46752,1.58554,1.59036,1.59001,1.79215,5.90788,5.57026,81.2117,183.299,100.775,3.47499,21.9304,13.4184,13.3199,9.99678,7.78252,5.2291,0.756219,0.447281,0.302726,0.188618,0.123532,0.0747014,15.2244,8.08015,6.05288,3.72672,2.51709,1.40817,0.52498,0.269338,0.137566,0.0703156,0.0399538,0.0201167,21.2637,13.0335,12.8256,9.55421,7.28409,4.84592,0.808015,94.5585,3.79252,239.913,60.0875,23.1392,9.11893,5.69002,7.27601,697,345,11.8966,1.90725,28.5707,127,1321,101,0.604639,0.347623,0.165917,0.0814005,0.875,2,0.335033,2.90381,3.72066,8.39989,1510.59,21016.5,4.30626,4.83246,1.94975,5.50657,3.47886,2.19138,65.8109,0.256125,0.40814,0.685415,2.17527,80.4851,0.417563,3.03418,0.393817,3.07003,113.591,0.58932,2.13942,0.555807,4.40919,163.14,0.846383,0.800261,0.798252,4.5608,168.75,0.875486,0.648649,0.8257,4.66891,172.75,0.896239,0.540541,0.845272,4.66891,172.75,0.896239,0.540541,0.845272,2.40485,3.58352,135.065,134.598,165.605,216.326,135.106,134.362,133.008,4.32983,4.56184,-1.43044,-18.375,3.64039,3.88566,3.80316,265.801,264.635,332.641,451.028,266.572,264.838,262.214,0,0,192.429,0,0,0,0,0,0,0,0,0,192.428,0,0,0,0,0,0,0,44,53,63,70,70,62,70,68,68,111,184.5,271.5,305.438,309.563,395.438,391.5,443.813,977,8209.2,8.40246,81.5465,56.9315,29.0629,29.1881,0,16,0,0,88,20,0,0,20,0,0,132,34,0,0,0,0,0,0,0,0,0,0,0,0,0,124,84,0,0,4,0,0,0,0,0,30,74,171,417,978,2377,4076,29,60,0,236,0,1098,40.0856,67.0488,79.8363,80.6453,74.0703,73.9393,38.2025,44.4786,28.5956,41.3598,45.8119,41.7949,39.9072,34.6523,27.3166,27.055,44.3564,77.0428,99.1785,87.7238,86.7899,81.9912,61.9222,53.0909,41.7839,59.0217,63.0236,59.425,51.5492,42.6925,36.7254,36.5312,0.115565,0.361924,0.0349186,-0.0206908,-0.368755,-0.558309,0.267677,0.143101,0.0361135,0.540258,-0.025232,0.51194,0.301197,0.530218,0.312576,0.634902,0.630798,0.546902,0.378199,0.461783,0.39801,0.192314,0.479001,0.555325,-0.0258537,0.0827355,0.142009,0.380984,0.327244,0.573237,0.0194802,0.140742,0.646061,0.761469,0.979831,1.03631,1.26862,1.12038,0.727547,1.06639,0.535475,0.615927,0.571262,0.684204,0.786414,1.0014,0.590867,0.75085,1.11076,0.654785,1.06555,0.787411,0.874126,0.740154,0.841711,0.494328,0.844116,0.675519,1.16704,1.47059,1.90624,2.26046,0.78761,1.07248,9,4.44445,3.3125,2.05778,1.36111,0.588571,0.498264,0.292013,0.3425,0.20651,0.321429,0.15873,0.118304,0.0734921,0.0486111,0.0210204,0.0177951,0.010429,0.0122321,0.00737534,0.789418,17.0021,17.0001,9.01278,9.00666,9.00392,9.00296,8.999,8.999,22.4571,22.4547,20.8932,20.8773,20.7481,20.7283,20.7275,20.7241,3.94227,3.93429,3.92891,3.92723,3.919,3.919,3.50666,3.50185,0.295,0.295,0.285518,0.283966,0.270727,0.260585,-0.00741747,-0.0206938,17.0936,17.0913,9.8228,9.5182,9.48489,9.34521,9.1471,9,23.4715,23.1564,23.0033,22.4179,22.1111,21.9053,21.8641,21.6725,5.41833,5.3725,5.18817,4.99383,4.66508,4.61299,4.60972,4.28765,4.13818,4.04474,3.25176,3.22591,3.11479,2.97767,2.8207,2.7475,0,0,1,1,0,0,0,5,7,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,2,11,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,1,0,0,0,5,1,6,0,0,0,0,0,1,0,2,0,0,0,0,0,0,2,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.24793,-0.546225,0.4,5.36213,"86479-06-3","HEXAFLUMURON","Hexaflumuron","N-{[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl}-2,6-difluorobenzamide","O=C(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)NC(=O)c1c(F)cccc1F",-6.3536,91741,"N-[[35-dichloro-4-(1122-tetrafluoroethoxy)phenyl]carbamoyl]-26-difluoro-benzamide","N-[[35-dichloro-4-(1122-tetrafluoroethoxy)anilino]-oxomethyl]-26-difluorobenzamide","<I>N</I>-[[35-dichloro-4-(1122-tetrafluoroethoxy)phenyl]carbamoyl]-26-difluorobenzamide","N-[[35-dichloro-4-(1122-tetrafluoroethoxy)phenyl]carbamoyl]-26-difluorobenzamide","N-[[35-bis(chloranyl)-4-[1122-tetrakis(fluoranyl)ethoxy]phenyl]carbamoyl]-26-bis(fluoranyl)benzamide","N-[[35-dichloro-4-(1122-tetrafluoroethoxy)phenyl]carbamoyl]-26-difluoro-benzamide","InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(2324)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-514H(H225262728)","RGNPBRKPHBKNKX-UHFFFAOYSA-N","C16H8Cl2F6N2O3",461.1,"C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F","https://pubchem.ncbi.nlm.nih.gov/compound/91741","Train"
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"Row89",0,0,0,0,2,0,0,0,0,0,0,16,2,13,0.448276,4,12,39,18,0,0,0,0,16,4,7,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,410.41,8.92195,46,28,47,29,2,0,0,254.084,87.3737,1.89943,9,0.000118127,18.0875,1.74093,1.90786,41,141.614,160,0.248255,31.5535,0.685945,46.9412,1.02046,48.1053,1.04577,58.968,1.28191,33.2227,0.722234,138,498.444,266,16,893.024,65,9086,17663.8,8909,32783,26.8331,2579.31,2240,5.92593,103.662,61.1359,2019,61.539,4963,30.5679,5.65687,3280,20342,36.4765,270.784,7564,1516,1516.38,2065.72,1725.54,1699.55,1707.21,2077.59,1.87376,1.78001,1.7798,1.55806,1.69975,1.71375,1.70504,2.00961,6.18236,5.44384,53.036,233.975,78.9907,2.8211,20.7338,13.2735,12.1289,8.94895,7.49247,5.3986,0.740494,0.457708,0.303223,0.190403,0.124874,0.080576,16.0708,9.37644,6.96257,4.52659,3.20016,2.0645,0.573956,0.323326,0.174064,0.0963104,0.0533361,0.0308134,20.5672,12.7045,11.2715,8.37701,6.8014,4.88991,0.969977,95.2831,3.79679,225.002,68.0606,21.5971,9.48111,6.16824,7.31302,633,312,11.1429,1.71429,25.5714,116,1232,98,0.573512,0.32592,0.176845,0.0939152,1,2,0.343382,2.82579,3.63422,8.31665,1373.74,18629.3,3.89629,4.78226,2.04746,5.72635,3.44272,2.18091,57.6802,0.243509,0.385242,0.65896,1.89943,87.3737,0.343877,3.62413,0.325641,2.94159,135.313,0.532552,2.58198,0.50431,4.13989,190.435,0.749497,1.38367,0.70975,4.46858,205.555,0.809003,1.05499,0.7661,4.7352,217.819,0.857273,0.788362,0.81181,4.82216,221.819,0.873016,0.701406,0.826718,2.37033,3.58352,112.533,112.563,152.55,159.069,126.993,125.091,125.588,2.94643,2.94017,-1.16049,-10.365,2.46741,2.70231,2.71808,223.043,223.11,306.317,329.316,251.533,247.494,248.491,0,0,177.361,0,0,0,0,0,0,0,0,0,177.361,0,0,0,0,0,0,0,40,47,60,67,67,62,58,52,55,104.5,182.75,270.5,302.5,325.406,348.375,301.219,432.094,885,8443.03,9.54014,85.2203,55.4569,28.0667,28.1958,8,136,13,0,0,0,0,0,144,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,69,156,376,862,2084,3604,28,58,0,218,0,976,43.2521,55.1453,59.2539,65.7935,62.4806,57.8353,45.6655,42.5608,30.9686,42.5355,48.1683,49.4716,48.729,44.1559,38.582,33.8331,52.064,88.2276,96.4587,108.727,113.829,113.931,96.13,93.0798,48.1767,64.9085,71.0629,73.6044,68.9307,60.5568,53.2648,44.836,-0.213089,0.465944,-0.0854975,0.379968,-0.370108,0.241942,-0.134857,0.0999579,0.137435,0.204421,0.2094,0.257088,0.467602,0.388451,0.42848,0.197597,0.387207,0.40998,0.499248,0.427824,0.508378,0.498806,0.403673,0.382842,0.802063,0.590192,0.648359,0.734896,0.832298,0.794498,0.804594,0.81301,0.756045,0.396354,0.673059,0.691871,0.79506,0.582628,0.625205,0.413102,0.591842,0.524742,0.613798,0.683931,0.836279,0.496887,1.00519,0.60143,0.787283,0.734089,0.944264,0.956699,0.929423,0.737489,1.04163,0.826694,2.81737,0.732675,2.11623,1.25129,2.87493,1.338,2.18572,1.40628,8,2.66667,2.9375,1.59556,1.41667,0.68898,0.460069,0.299572,0.12875,0.132129,0.296296,0.0987655,0.108796,0.0590947,0.0524691,0.0255178,0.0170396,0.0110952,0.00476852,0.00489368,0.678737,16.0131,8.03009,8.02187,8.01198,8.00984,8.00371,7.999,7.98966,24.4418,20.896,20.7953,20.753,20.7396,20.6066,20.5944,20.5876,3.56251,3.51639,3.50399,3.484,3.48083,3.46838,3.459,3.06368,0.459,0.434386,0.416249,0.411954,-0.00237712,-0.01566,-0.0160599,-0.0506989,16.661,9.2764,9.22632,9.00592,8.84406,8.50945,8.46364,8.25653,25.1514,23.1806,22.5351,22.1171,21.954,21.3957,21.0877,21.0814,5.52726,5.38128,5.23356,4.87483,4.76543,4.66608,4.35243,3.93685,5.07964,4.0047,3.71636,3.14817,2.98588,2.74974,2.66829,2.4949,3,1,0,0,0,0,0,5,5,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,7,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,5,2,3,0,0,0,0,0,1,0,2,0,0,0,0,0,0,4,1,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.2854,-0.565474,0.413793,-0.821875,"83055-99-6","BENSULFURON-METHYL (PH7)","Bensulfuron-methyl","methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}methyl)benzoate","COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1[n]c(cc([n]1)OC)OC",-13.6778,54960,"methyl 2-[(46-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate","2-[[[(46-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoylmethyl]benzoic acid methyl ester","methyl 2-[(46-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate","methyl 2-[(46-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate","methyl 2-[(46-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate","2-[(46-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid methyl ester","InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(2324)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H9H21-3H3(H21718192022)","XMQFTWRPUQYINF-UHFFFAOYSA-N","C16H18N4O7S",410.4,"COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC","https://pubchem.ncbi.nlm.nih.gov/compound/54960","Train"
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N-{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}-N-propan-2-yl-beta-alaninate","CN(SN(CCC(=O)OCC)C(C)C)C(=O)Oc1cccc2CC(C)(C)Oc12",-6.699,54886,"ethyl 3-[[(22-dimethyl-3H-benzofuran-7-yl)oxycarbonyl-methyl-amino]sulfanyl-isopropyl-amino]propanoate","3-[[[[(22-dimethyl-3H-benzofuran-7-yl)oxy-oxomethyl]-methylamino]thio]-propan-2-ylamino]propanoic acid ethyl ester","ethyl 3-[[(22-dimethyl-3<I>H</I>-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate","ethyl 3-[[(22-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate","ethyl 3-[[(22-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methyl-amino]sulfanyl-propan-2-yl-amino]propanoate","3-[[[(22-dimethylcoumaran-7-yl)oxycarbonyl-methyl-amino]thio]-isopropyl-amino]propionic acid ethyl ester","InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(45)27-18(15)16/h8-1014H711-13H21-6H3","FYZBOYWSHKHDMT-UHFFFAOYSA-N","C20H30N2O5S",410.5,"CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/54886","Train"
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"Row93",0,0,0,1,1,0,0,0,0,0,0,7,2,5,0.294118,1,6,21,14,0,0,0,0,12,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,239.705,7.99016,30,16,31,17,2,0,1,147.207,48.8842,1.62947,6,0.00491046,10.6328,1.76147,1.94361,23,63.7215,54.5,0.265623,20.2025,0.673417,29.4549,0.98183,29.8381,0.994602,37.152,1.2384,22.4032,0.746773,84,207.605,168,13,326.653,34.8333,1854,2915.38,1786,4137.33,15.9282,70.1071,436,3.63333,47.7024,32.6579,351.533,18.511,617,16.329,2.95591,782,3534,13.1624,70.9146,1888,349.314,349.185,403.622,353.281,352.027,350.355,422.099,1.89897,2.7535,2.75388,2.58281,2.7386,2.74552,2.74617,2.88941,1.62287,4.957,14.2449,65.1523,35.0957,2.19348,11.7591,7.50484,7.33353,5.99385,4.12721,3.02738,0.734947,0.441461,0.293341,0.19335,0.11792,0.079668,10.1212,5.56661,4.9977,3.02722,1.79152,1.13379,0.632576,0.327448,0.199908,0.0976523,0.0511861,0.0298365,11.4258,7.31239,7.08634,5.74049,3.95825,2.88172,0.982343,50.265,2.74297,106.41,42,11.5852,4.16836,2.2934,3.01822,214,104,6.5,0.9375,8.25,40,232,30,0.603943,0.349988,0.156491,0.0775422,1,2,0.5,2.10846,2.81802,6.69704,338.163,2919.91,3.625,3.97798,1.97722,4.40879,2.73873,1.89494,22.8937,0.301191,0.450863,0.882957,1.62947,48.8842,0.332079,3.27742,0.317681,2.57163,77.1489,0.524085,2.33526,0.501362,3.85656,115.697,0.785949,1.05033,0.751872,3.9899,119.697,0.813121,0.916992,0.777867,4.05184,121.555,0.825745,0.855049,0.789943,4.1899,125.697,0.85388,0.716992,0.816858,2.42863,3.4012,44.9201,44.9031,51.6347,54.2036,45.4812,45.3231,45.1515,1.28992,1.30222,-0.305045,-2.29395,0.871664,0.976202,0.873704,88.5503,88.5039,103.574,111.099,90.0907,89.6701,89.4293,0,34.992,42.8048,0,0,0,0,0,0,0,0,34.992,42.8048,0,0,0,0,0,0,0,25,31,35,38,34,34,33,27,21,56.75,76.875,112.563,100,108.031,135.469,155.438,145.125,332,1151.06,3.46706,9.23532,31.8705,16.086,16.3456,0,0,0,0,0,4,0,0,3,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,42,98,238,564,1369,2344,16,34,0,134,10,628,21.6763,33.2695,36.5792,24.7054,23.339,24.5379,16.0104,5.3469,20.5022,31.2132,35.3268,28.7215,21.3969,21.7826,18.755,12.8249,32.2568,57.1496,73.6751,87.0022,45.5837,48.0962,39.7301,38.2124,28.2498,42.7612,46.8758,37.8449,28.7238,28.5091,25.2754,17.5802,0.432602,0.45484,0.263061,-0.0562991,0.240882,0.26475,0.477803,0.432846,0.124863,0.553164,0.419283,0.566832,0.118126,0.414554,0.952844,1.56463,0.439918,0.748947,0.451648,0.654296,0.383529,0.699915,1.23943,1.78689,0.414388,0.484499,0.665245,0.600586,0.595729,0.734487,0.874196,0.449326,0.411299,0.533077,0.758204,0.836862,0.768245,1.11312,1.10717,0.0462035,0.557486,0.476032,1.08927,0.301373,0.577885,0.642378,0.862392,0.854962,0.967118,0.847129,1.24698,0.358774,0.897564,1.11912,1.73323,1.92792,0.811418,0.786522,1.28539,2.16578,1.46129,1.58547,1.26311,0.250625,4.5,2.88889,1.51389,0.662222,0.475833,0.391156,0.121528,0.0408163,0,0,0.3,0.192593,0.100926,0.0441482,0.0317222,0.0260771,0.00810185,0.00272109,0,0,0.706289,17.0011,8.0227,8.01428,7.00956,6.30915,6.20703,6.16636,6.14773,22.4559,20.8881,20.7923,20.747,20.7258,20.5863,20.5797,20.5794,3.50564,3.48695,3.29589,2.95126,2.77407,2.67261,2.63404,2.61343,1.10534,1.07996,1.063,1.02159,0.878208,0.652097,0.414585,-0.0302493,17.0924,9.31341,8.67032,8.50678,7.75336,7.53472,7.20036,7.06367,23.3825,22.6632,22.6266,22.0423,21.5638,20.9942,20.7011,20.599,5.29919,5.08884,4.35081,4.12761,4.07874,3.83539,3.25827,2.94347,4.03137,3.47585,3.03871,2.81008,2.28497,2.09591,1.90978,1.60611,2,1,0,0,1,0,1,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,2,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,1,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4.39232,-0.733952,0.352941,2.94465,"81777-89-1","CLOMAZONE","Clomazone","2-(2-chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one","CC1(C)CON(Cc2ccccc2Cl)C1=O",-3.8416,54778,"2-[(2-chlorophenyl)methyl]-44-dimethyl-isoxazolidin-3-one","2-[(2-chlorophenyl)methyl]-44-dimethyl-3-isoxazolidinone","2-[(2-chlorophenyl)methyl]-44-dimethyl-12-oxazolidin-3-one","2-[(2-chlorophenyl)methyl]-44-dimethyl-12-oxazolidin-3-one","2-[(2-chlorophenyl)methyl]-44-dimethyl-12-oxazolidin-3-one","2-(2-chlorobenzyl)-44-dimethyl-isoxazolidin-3-one","InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H7-8H21-2H3","KIEDNEWSYUYDSN-UHFFFAOYSA-N","C12H14ClNO2",239.7,"CC1(CON(C1=O)CC2=CC=CC=C2Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/54778","Train"
"Row96",0,0,0,1,1,0,0,0,0,0,0,15,2,11,0.423077,4,11,35.5,14,0,0,0,0,12,5,6,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,388.404,9.95908,39,25,40,26,2,0,0,206.131,80.6888,2.06894,9,0.000334115,16.0081,1.71429,1.89709,37,120.714,127.28,0.248697,27.3768,0.701969,40.2784,1.03278,41.3077,1.05917,50.352,1.29108,29.0705,0.745397,126,456.507,256,16,836.264,58.5,6475,12599.5,6309,23051.2,24.1902,1638.07,1591,5.30333,89.4015,54.3834,1430.2,48.7222,3181,27.1917,4.96468,2327,12934,32.4003,214.458,5337,1018.12,1018.4,1456.67,1196.52,1176.01,1183.16,1418.21,1.90328,2.12592,2.1257,1.81025,1.98392,2.00472,1.98805,2.39561,6.29463,5.47352,51.1865,54.6415,71.5463,2.86185,18.6125,11.7624,11.0729,8.27372,7.06862,4.60741,0.744501,0.4524,0.299269,0.18386,0.121873,0.0780916,15.6706,9.72609,7.79489,6.03783,5.06831,3.07066,0.626823,0.37408,0.210673,0.134174,0.0873847,0.0520451,18.2102,10.9122,9.84723,7.06508,5.75285,3.68401,1.12224,89.726,3.50653,195.787,60.5475,19.083,7.75721,4.64369,5.92122,518,255,10.2,1.488,20.1312,92,882,85,0.584048,0.338308,0.18312,0.0893444,0.857143,2,0.371508,2.72489,3.46734,7.99009,1040.2,12712.2,4.21366,4.61825,2.08721,5.55177,3.31061,2.12824,47.6929,0.257615,0.402561,0.710235,2.06894,80.6888,0.391445,3.21646,0.367527,3.15168,122.916,0.5963,2.13372,0.559866,4.56067,177.866,0.86288,0.724735,0.810158,4.61195,179.866,0.872582,0.673453,0.819268,4.71451,183.866,0.891988,0.570889,0.837487,4.81708,187.866,0.911393,0.468325,0.855707,2.43771,3.4012,84.9588,84.9831,120.616,122.083,98.8237,97.1441,97.6826,3.46429,3.45877,-1.08329,-8.98006,2.3815,2.6446,2.59344,168.404,168.459,242.315,254.508,195.608,191.976,193.17,0,63.8124,76.0516,0,0,0,0,0,0,0,0,63.8124,76.0517,0,0,0,0,0,0,0,37,45,58,59,58,49,52,47,51,105.125,184.188,237.688,269.063,232.5,313.313,264.188,377.438,703,5363.41,7.62931,52.5483,49.3365,25.0759,25.2225,18,158,56,0,0,0,0,0,86,48,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,63,145,355,830,2035,3479,25,52,0,200,10,910,43.0637,57.9769,65.203,69.2715,51.0598,47.5462,39.4056,37.8202,27.088,37.3008,40.2279,41.3553,38.132,34.3137,29.5895,25.8711,45.1198,75.995,78.417,91.1916,90.4665,82.3624,80.9355,59.1293,48.0771,65.827,71.164,60.8308,56.3449,51.2151,43.4362,39.4433,-0.151717,0.522196,0.0046829,-0.0123915,-0.170059,0.0300236,-0.0798859,-0.189109,0.0961539,0.0924516,0.0621451,0.269233,0.498338,0.366781,0.178761,0.225256,0.333747,0.328968,0.314265,0.350739,0.650058,0.32014,0.33038,0.310838,0.503543,0.389079,0.697645,0.611436,0.450989,0.498112,0.513182,0.465901,1.08703,0.898475,0.75314,0.752821,0.646435,0.709889,0.79144,0.594319,0.56378,0.491714,0.777025,0.791785,0.563533,0.86277,0.685714,1.03269,0.714594,0.74957,1.02527,0.906507,0.880449,0.873916,0.853779,1.14723,2.37108,0.843349,1.96903,1.58866,1.67808,1.39918,1.87209,1.52373,7.5,3.11111,2.74306,1.83833,0.958333,0.53805,0.353281,0.255748,0.140617,0.148048,0.3125,0.12963,0.114294,0.0765972,0.0399306,0.0224187,0.01472,0.0106562,0.00585905,0.00616867,0.732774,16.0133,16.0044,8.02983,8.02179,8.01097,8.00373,7.999,7.98973,24.4427,24.4398,20.8262,20.7035,20.6945,20.5979,20.5899,20.585,3.56251,3.51623,3.50392,3.48269,3.4684,3.459,3.08688,2.99154,0.434427,0.416252,0.411965,-0.00102984,-0.0119229,-0.0160389,-0.0235808,-0.0622969,16.6632,16.2969,9.29992,9.18481,9.01152,8.62882,8.26915,8.07549,25.2654,25.0726,22.2342,21.9771,21.815,21.4388,21.2431,20.995,5.61178,5.40241,5.16577,4.88133,4.68057,4.52459,4.20221,3.8934,5.16361,4.38719,3.49737,3.07561,2.94018,2.6403,2.62717,2.38771,3,0,0,0,0,0,0,2,5,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,2,3,0,0,0,0,0,1,0,3,0,1,0,0,0,0,4,1,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.14975,-0.474222,0.423077,-1.78883,"79277-27-3","HARMONY","Thifensulfuron-methyl","methyl 3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylate","Cc1[n]c(NC(=O)NS(=O)(=O)c2cc[s]c2C(=O)OC)[n]c([n]1)OC",-9.8928,73674,"methyl 3-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate","3-[[[(4-methoxy-6-methyl-135-triazin-2-yl)amino]-oxomethyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester","methyl 3-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate","methyl 3-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate","methyl 3-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate","3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid methyl ester","InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(2021)7-4-5-24-8(7)9(18)22-2/h4-5H1-3H3(H2131415161719)","AHTPATJNIAFOLR-UHFFFAOYSA-N","C12H13N5O6S2",387.4,"CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/73674","Train"
"Row97",0,0,0,1,2,0,0,0,0,0,0,8,3,6,0.24,2,6,30,21,0,0,0,0,17,2,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,352.888,8.02017,44,23,46,25,3,0,1,240.215,74.4895,1.69294,8,0.000272804,16.4135,1.89041,2.04139,35,107.108,107.652,0.250762,29.6096,0.672944,42.8314,0.97344,43.3644,0.985554,54.272,1.23345,32.8694,0.747031,120,261.629,238,17,433.903,49.3333,5336,7493.5,5480,10537.4,22.5126,136.422,1238,4.89328,80.8248,50.7365,984.534,71.3042,2322,25.3683,3.83679,2028,11134,20.2923,158.23,7069,1019.26,1019.13,1185.06,1052.91,1049.97,1044.24,1118.16,1.56322,2.03046,2.03058,1.88795,1.98083,1.98799,1.98372,2.09434,2.35809,5.59996,24.8561,252.385,48.6605,2.11567,16.397,11.0586,10.0503,8.33643,7.12531,5.19036,0.712912,0.442342,0.287151,0.181227,0.118755,0.0752227,14.6993,9.37598,7.78019,6.19029,4.64133,3.11159,0.639102,0.375039,0.222291,0.134572,0.0773555,0.0450956,15.8279,10.5939,9.32776,7.60356,6.40309,4.52208,1.12512,75.6722,3.48939,182.311,59.1712,16.9692,7.35038,3.79658,5.42306,478,224,9.73913,1.66352,19.1418,76,728,80,0.58411,0.343137,0.186997,0.0969753,0.857143,2,0.393353,2.75708,3.38136,7.74184,855.484,9584.4,3.88205,4.4916,1.8049,5.01185,3.24676,2.08754,35.3298,0.228817,0.353218,0.643885,1.69294,74.4895,0.310095,3.76649,0.298451,2.71391,119.412,0.497104,2.74552,0.478438,4.12468,181.486,0.755515,1.33475,0.727146,4.49887,197.95,0.824055,0.96056,0.793112,4.66955,205.46,0.855318,0.789884,0.823201,4.66955,205.46,0.855318,0.789884,0.823201,2.46908,5.19296,92.5637,92.5477,106.831,101.017,95.2149,94.9749,94.4829,2.05777,2.07009,-0.346264,-2.3203,1.04448,1.20463,1.03478,183.639,183.597,214.009,205.091,189.385,188.745,187.931,0,53.2557,132.98,0,0,0,0,0,0,0,0,53.2557,132.98,0,0,0,0,0,0,0,35,46,60,69,70,75,78,82,74,73.25,114.875,163.563,170.875,205.75,250.438,302.188,284.125,885,2666.31,3.01278,20.0851,46.6835,23.0529,23.254,0,4,4,0,0,16,0,0,4,4,0,0,17,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,60,141,341,813,1979,3382,23,50,0,190,10,866,33.5617,53.3447,54.2491,52.7515,41.5474,47.7916,40.2819,28.6453,30.9853,48.1932,55.7695,51.5759,44.4029,43.0665,40.7971,33.7327,47.0284,86.4297,119.972,123.475,105.621,93.5851,93.6129,84.3205,43.9774,68.7115,79.452,72.8936,59.2386,59.467,54.6992,44.6791,0.25652200000000003,0.31484,0.375453,0.0648987,0.151498,0.297959,0.0889916,0.194448,0.664274,0.592448,0.42996,0.43407,0.399612,0.59831,0.693156,0.723241,0.823893,0.731724,0.671429,0.493994,0.586083,0.717379,0.82909,0.924021,0.431431,0.55842,0.534974,0.591215,0.457881,0.765217,0.667663,0.621765,0.590447,0.729362,0.779872,0.631116,0.520286,0.478679,0.998385,0.867283,0.159408,0.292625,0.455009,0.74429,0.648454,0.630338,0.539905,0.37569,0.331326,0.460606,0.865451,0.963903,0.968203,0.934544,0.925892,0.7798,1.21338,1.4976,1.31604,1.93318,1.28341,1.35434,1.77303,1.33506,4.5,2.66667,2.22917,1.35333,0.930833,0.542902,0.341199,0.180398,0.02,0.0493827,0.204545,0.121212,0.101326,0.0615152,0.0423106,0.0246774,0.015509,0.00819991,0.000909091,0.00224467,0.582449,17.0011,16.002,8.02337,8.02065,7.03531,7.01251,6.31101,6.20068,24.4342,22.4559,20.8897,20.7828,20.7591,20.7275,20.7076,20.6782,3.50662,3.50189,3.2959,2.99592,2.95809,2.78301,2.72637,2.66724,0.967291,0.964,0.912154,0.866755,0.417262,0.414157,-0.0120619,-0.0272674,17.0924,16.2018,9.16141,8.77491,8.53323,8.19197,8.00108,7.56142,24.9401,23.3522,22.7352,22.6077,22.0389,21.8042,21.6576,21.5795,5.30178,5.08818,4.8038,4.50204,4.37929,3.97808,3.77771,3.69474,4.16022,3.91239,3.1955,3.1453,2.93474,2.60674,2.46678,2.2486,1,0,0,0,5,3,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,4,1,5,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,4,1,1,0,0,0,0,0,2,3,1,3,0,0,0,0,0,2,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,4.90689,-0.729232,0.24,3.7068,"78587-05-0","Hexythiazox","Hexythiazox",,"C[C@@H]1[C@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1 |o1:1,2|",-7.5935,177861,"(4R5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide","(4R5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide","(4<I>R</I>5<I>R</I>)-5-(4-chlorophenyl)-<I>N</I>-cyclohexyl-4-methyl-2-oxo-13-thiazolidine-3-carboxamide","(4R5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-13-thiazolidine-3-carboxamide","(4R5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxidanylidene-13-thiazolidine-3-carboxamide","(4R5R)-5-(4-chlorophenyl)-N-cyclohexyl-2-keto-4-methyl-thiazolidine-3-carboxamide","InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-1114-15H2-6H21H3(H1921)/t11-15+/m1/s1","XGWIJUOSCAQSSV-ABAIWWIYSA-N","C17H21ClN2O2S",352.9,"CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/177861","Train"
"Row98",0,0,0,1,1,0,0,0,0,0,0,8,2,8,0.380952,2,6,26,18,0,0,0,0,14,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278.312,7.32399,38,20,39,21,2,0,0,199.421,61.0596,1.60683,7,0.00133646,13.2355,1.76471,1.93823,31,85.5558,73.5,0.21812,24.7061,0.65016,37.5922,0.989267,38.3563,1.00938,47.744,1.25642,25.0338,0.658785,100,316,204,13,513,45,3016,5466,2870,8881,19.1391,151.301,735,3.86842,67.7298,43.3397,638.7,27.0672,1042.5,21.6698,2.15067,1219,5359,22.1337,124.533,2440,574.726,574.949,708.725,566.724,565.754,554.663,760.271,2.1955,2.59959,2.59925,2.39554,2.60974,2.61424,2.62678,2.7664,2.18324,5.33218,25.9209,140.228,49.8333,2.49167,14.6983,9.55775,8.37817,6.9008,5.94676,4.19391,0.734915,0.455131,0.288903,0.176944,0.114361,0.0723089,11.8808,6.38259,4.61648,3.13614,2.27128,1.2928,0.59404,0.303933,0.159189,0.080414,0.0436785,0.0222897,14.6983,9.55775,8.37817,6.9008,5.94676,4.19391,0.911798,61.654,2.99622,150.163,50.5643,14.817,6.2439,2.96734,4.6258,256,127,6.35,0.85,11.65,47,530,58,0.572917,0.351191,0.204907,0.107788,1,2,0.432193,2.00869,2.76866,7.40694,526.046,5444.1,4.02193,4.29474,1.94065,4.82443,2.6332,2.03991,35.7877,0.368114,0.53431,1.16255,1.60683,61.0596,0.306184,3.6411,0.294322,2.4339,92.4883,0.463784,2.81402,0.445816,4.11583,156.402,0.784278,1.13209,0.753894,4.24096,161.157,0.808121,1.00696,0.776814,4.34623,165.157,0.828179,0.901702,0.796095,4.34623,165.157,0.828179,0.901702,0.796095,2.45453,3.4012,59.5845,59.6076,73.5295,81.0445,58.7818,58.6402,57.5501,1.28571,1.28202,-0.667233,-5.66868,1.35725,1.4585,1.51419,117.883,117.933,147.726,168.232,116.206,115.822,113.586,0,45.2455,58.1032,0,0,0,0,0,0,0,0,45.2455,58.1032,0,0,0,0,0,0,0,29,39,52,58,55,49,42,33,21,69.75,112.875,167.938,169.125,174.438,208.188,214.75,157.25,439,1551.13,3.53331,12.5397,39.7514,20.1061,20.3211,0,16,0,0,0,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,50,118,288,696,1710,2903,20,42,0,158,10,720,25.5273,36.3329,39.8232,42.7656,47.994,39.875,19.0371,4.539,24.2261,34.4529,39.4335,44.1951,49.5269,47.7578,33.829,16.3272,41.391,73.3586,81.5673,94.0263,106.829,125.184,114.466,61.7175,31.7721,45.9904,52.2238,55.7217,57.4451,51.5975,35.735,17.5054,0.351458,0.241048,0.271384,0.167784,0.243125,0.233388,0.266702,0.882591,0.1988,0.252561,0.146955,0.311574,0.55949,0.641952,1.51722,1.38847,0.394562,0.460814,0.381289,0.536653,0.677231,0.654511,1.35115,1.73252,0.836471,0.875132,0.888947,0.877864,1.00382,1.13729,1.15343,0.962241,0.0897212,0.0664368,0.0667641,0.118649,0.110258,0.0809217,0.071703,0.0814363,0.622003,0.55172,0.744975,0.787094,0.750111,1.13967,0.893799,0.804509,0.829582,0.825166,1.12313,1.19531,0.975188,1.29864,0.971341,1.76578,1.55042,1.76461,1.69387,1.6709,1.07776,0.84275,0.81324,0.333891,3.5,2.66667,2.0625,1.60333,0.847222,0.480227,0.126736,0.0204082,0,0,0.184211,0.140351,0.108553,0.084386,0.0445906,0.0252751,0.00667032,0.00107411,0,0,0.59511,8.02949,8.02177,8.01066,8.00298,7.1181,6.92118,6.31546,6.18361,20.898,20.7631,20.7393,20.6862,20.6805,20.5906,20.5816,20.5792,3.51657,3.50402,3.48139,3.46696,3.06345,2.88095,2.77717,2.65361,0.999761,0.983464,0.629776,0.614525,0.415154,0.413186,0.0832655,-0.113502,9.37336,9.09317,8.74812,8.60949,8.30278,8.18241,7.58114,7.4366,23.1958,22.1606,21.9865,21.8596,21.8022,21.1375,20.7565,20.6294,5.38066,5.11357,4.90586,4.39561,4.11085,4.05114,4.02475,3.74625,4.01838,3.26937,3.09634,2.90762,2.75073,2.19673,2.11254,1.91136,3,1,0,0,2,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,2,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,2,1,0,0,0,0,1,1,2,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4.70044,-0.688782,0.285714,1.70486,"77732-09-3","Oxadixyl","Oxadixyl","N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide","COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",-7.6055,53735,"N-(26-dimethylphenyl)-2-methoxy-N-(2-oxooxazolidin-3-yl)acetamide","N-(26-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide","<I>N</I>-(26-dimethylphenyl)-2-methoxy-<I>N</I>-(2-oxo-13-oxazolidin-3-yl)acetamide","N-(26-dimethylphenyl)-2-methoxy-N-(2-oxo-13-oxazolidin-3-yl)acetamide","N-(26-dimethylphenyl)-2-methoxy-N-(2-oxidanylidene-13-oxazolidin-3-yl)ethanamide","N-(26-dimethylphenyl)-N-(2-ketooxazolidin-3-yl)-2-methoxy-acetamide","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H7-9H21-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","C14H18N2O4",278.3,"CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O","https://pubchem.ncbi.nlm.nih.gov/compound/53735","Train"
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"Row109",0,0,0,1,2,0,0,0,0,0,0,13,4,2,0.105263,2,11,26.5,7,0,0,0,0,10,5,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,248.654,10.3606,24,17,26,19,3,0,1,110.039,45.5587,1.89828,6,0.00163682,12.83,2,2.12699,25,68.8514,58.4706,0.251885,18.0575,0.752396,24.4157,1.01732,25.1336,1.04723,30.232,1.25967,18.1363,0.755678,92,260.605,186,15,444.653,37.8333,2240,3851.6,2312,7093.89,16.784,18.1108,497,3.65441,53.6556,36.5437,345.948,33.4218,711,18.2718,2.16491,1207,6595,7.37049,58.503,4160,339.874,339.776,426.147,341.401,341.638,335.174,477.398,1.64748,3.18413,3.18419,2.89946,3.18543,3.18549,3.20707,3.36432,1.33493,4.75583,14.3072,70.6347,40.179,2.36347,11.8281,8.23718,7.59546,6.38772,5.42828,4.27367,0.695768,0.433536,0.281313,0.177437,0.113089,0.0724351,9.21717,5.10237,3.74765,2.44991,1.60915,1.03449,0.542186,0.268546,0.138802,0.068053,0.0335239,0.0175337,11.4947,8.04473,7.3233,6.21293,5.282,4.06073,0.805637,55.7268,2.95376,123.732,35.6126,10.1487,3.77133,1.73583,2.25142,254,116,6.82353,1.24567,9.91003,45,229,36,0.586625,0.343932,0.19092,0.102719,0.8,2,0.480878,2.30719,2.88874,6.87545,392.869,3417.1,3.61687,4.06062,1.64571,4.95003,2.7996,1.93162,19.9298,0.244548,0.363471,0.728409,1.89828,45.5587,0.414023,2.68668,0.374703,2.76103,66.2647,0.602192,1.82393,0.545002,4.30351,103.284,0.938614,0.281454,0.849474,4.50163,108.039,0.981825,0.0833333,0.888581,4.58496,110.039,1,-0.000000000000000888178,0.90503,4.50163,108.039,0.981825,0.0833333,0.888581,2.43625,5.16479,40.9962,40.9797,51.4626,57.6275,41.3796,41.3794,40.6953,1.61134,1.62282,-0.573721,-1.8805,1.25768,1.31806,1.33066,81.2481,81.2122,105.141,118.5,82.3076,82.2551,80.8372,0,29.7897,57.062,0,0,0,0,0,0,0,0,29.7897,57.062,0,0,0,57.2734,0,0,0,27,36,48,59,62,68,71,70,52,90.625,163.438,254.063,343.875,492.469,690.469,964.406,1030.22,607,7292.25,12.0136,75.3794,35.0236,17.0448,17.3567,19,14,0,0,0,30,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,46,109,265,637,1550,2643,17,38,0,146,10,674,23.9615,35.8719,34.9124,32.3176,29.4217,16.8246,11.0192,9.05164,18.4057,27.7353,28.2713,22.799,19.5451,15.7311,11.5762,7.58538,28.7936,46.5619,55.8135,49.3513,39.4233,31.6086,25.0884,18.2873,30.6222,45.8059,45.4452,35.9072,30.1676,23.9702,18.0582,13.5735,-0.00475522,0.306393,-0.0855657,-0.189774,-0.338761,0.246447,-0.218697,0.765252,0.510602,0.44637,0.245566,0.277428,0.722088,0.987865,0.79841,0.305124,0.671973,0.648268,0.332734,0.280326,0.56602,1.12438,1.04961,0.892832,0.210012,0.275359,0.25879,0.330944,0.55343,0.250901,0.488376,0.772275,0.454258,0.57152,0.656707,0.708756,1.08638,0.701062,0.878489,3.68736,0.360203,0.432224,0.721569,0.704142,0.684293,0.348904,0.592038,0.346188,0.61608,0.741505,0.782738,0.798581,0.495264,0.495111,0.938209,0.772373,1.23232,0.858202,1.39476,1.59905,1.86946,0.818207,1.68037,1.16962,3.5,2,0.840278,1.30778,0.416389,0.215556,0.105938,0.058949,0.0246914,0,0.21875,0.125,0.0525174,0.0817361,0.0260243,0.0134722,0.00662114,0.00368431,0.00154321,0,0.529349,17.0011,8.04297,7.10089,7.07121,7.04206,7.01692,6.88872,6.29798,22.4559,20.882,20.7343,20.728,20.726,20.5939,20.5855,20.4341,3.53638,3.29592,3.08629,3.03423,2.98619,2.96234,2.83028,2.74481,1.23084,1.08414,0.542318,0.0540333,-0.0159561,-0.0337526,-0.0536414,-0.148483,17.0924,9.44679,9.08232,8.62054,8.2451,7.58567,7.44321,7.24933,23.35,22.6716,22.1623,21.8477,21.5743,21.2725,20.9262,19.697,5.49749,5.21473,4.85451,4.57453,4.08069,3.67022,3.48137,3.26112,4.05502,3.52824,3.23145,2.75549,2.64862,2.09962,2.02966,1.95356,0,0,0,0,0,0,0,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,7,0,3,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,4.72792,-0.576603,0.578947,1.66012,"72459-58-6","TRIAZOXIDE","Triazoxide","7-chloro-3-(1H-imidazol-1-yl)-1-oxo-1H-1,2,4-benzotriazin-1-ium-2-ide","O=[N+]1[N-]C(=Nc2ccc(Cl)cc12)[n]1c[n]cc1",-8.6478,93422,"7-chloro-3-imidazol-1-yl-1-oxido-124-benzotriazin-1-ium","7-chloro-3-(1-imidazolyl)-1-oxido-124-benzotriazin-1-ium","7-chloro-3-imidazol-1-yl-1-oxido-124-benzotriazin-1-ium","7-chloro-3-imidazol-1-yl-1-oxido-124-benzotriazin-1-ium","7-chloranyl-3-imidazol-1-yl-1-oxidanidyl-124-benzotriazin-1-ium","7-chloro-3-imidazol-1-yl-1-oxido-124-benzotriazin-1-ium","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","C10H6ClN5O",247.64,"C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/93422","Train"
"Row111",0,0,0,0,2,0,0,0,0,0,0,14,2,11,0.44,2,12,33,23,0,0,0,0,20,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,325.413,6.92368,47,24,48,25,2,0,0,261.066,65.8303,1.40064,8,0.000385802,15.7204,1.7561,1.92517,38,111.439,106,0.218476,30.9919,0.659403,45.4275,0.966542,46.2227,0.983461,58.072,1.23557,34.0169,0.723764,118,318,226,14,520,51.5,5198,8582,5049,13327,22.8539,944.629,1272,4.6087,86.8385,52.9276,1133,40.1734,2136,26.4638,3.14536,1906,9191,30.5591,199.053,3690,1036.61,1036.82,1158,1029.05,1028.18,1017.59,1212.58,2.13715,2.13398,2.13382,2.0418,2.13812,2.14079,2.14549,2.24096,2.09809,5.99751,24.8984,126.942,56.3333,2.34722,17.6899,11.4516,10.0018,8.31308,6.57125,4.93247,0.737078,0.458064,0.294172,0.188934,0.119477,0.0770698,14.5752,7.95387,5.86566,4.07686,2.85161,1.75979,0.607301,0.318155,0.17252,0.0926559,0.0518474,0.0274967,17.6899,11.4516,10.0018,8.31308,6.57125,4.93247,0.954464,71.4796,3.36022,189.9,53.2451,18.0587,8.00428,4.1799,6.0228,393,194,8.08333,1.09028,17.5,68,912,82,0.575198,0.348647,0.186141,0.0997313,1,2,0.38208,2.34436,3.12641,7.9227,862.889,10077.7,3.80351,4.55662,1.88792,5.37891,2.97152,2.12634,45.8714,0.314696,0.470388,0.942322,1.40064,65.8303,0.25216,4.15394,0.241185,2.28753,107.514,0.411827,3.26706,0.393902,3.86769,181.781,0.696306,1.6869,0.665999,4.42651,208.046,0.796911,1.12808,0.762225,4.63928,218.046,0.835216,0.91531,0.798863,4.63928,218.046,0.835216,0.91531,0.798863,2.43183,3.58352,89.2443,89.2621,99.6251,106.02,88.6181,88.5197,87.6562,0.892857,0.890283,-0.452038,-4.61477,0.937347,1.01538,1.04281,177.596,177.634,199.702,216.654,176.299,176.024,174.269,0,0,150.942,0,0,0,0,0,0,0,0,0,150.942,0,0,0,0,0,0,0,34,44,55,64,57,55,54,50,42,92.5,149.5,233.875,213.188,244.75,323.625,363.938,401.625,578,3988.61,6.90071,38.4562,47.6205,24.1026,24.2606,0,6,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,59,137,328,777,1873,3223,24,50,0,186,0,842,28.7568,40.2808,46.622,48.9357,53.4183,47.8122,38.6848,28.5876,31.2226,44.5192,53.0898,58.213,63.2333,63.2098,55.6851,46.5798,48.6721,83.1594,102.468,122.804,135.101,155.861,142.591,107.871,43.2075,61.8105,70.7715,72.4032,76.5022,76.5536,70.1864,60.3207,0.561403,0.563294,0.425202,0.206646,0.31133,0.412101,0.695504,0.749368,0.204172,0.257194,0.294933,0.538825,0.588438,0.380543,0.800603,0.732015,0.49579,0.527461,0.517462,0.708841,0.690444,0.539402,0.955495,0.942061,0.839124,0.898204,0.941299,0.953563,1.03573,1.00884,0.96934,0.968152,0.0776322,0.0571372,0.0675816,0.110196,0.0889938,0.088599,0.0716253,0.0705421,0.452355,0.545754,0.778129,0.623215,0.644986,0.894554,0.468205,0.468635,0.793771,0.930686,1.22564,1.0598,0.953555,1.24721,0.786034,0.80002,1.09906,1.04694,1.17354,1.39614,1.06607,0.987272,0.597246,0.591327,4.5,2.88889,2.25,1.92444,0.965278,0.753469,0.331597,0.168556,0.095,0.0123457,0.195652,0.125604,0.0978261,0.0836715,0.0419686,0.0327595,0.0144173,0.00732853,0.00413043,0.000536769,0.603895,8.02945,8.02163,8.00374,7.02966,6.32003,6.30596,6.18361,6.17374,20.9025,20.8859,20.7631,20.7553,20.7394,20.7316,20.7275,20.6654,3.51635,3.50364,3.46842,2.99246,2.78528,2.77457,2.65361,2.64261,1.02288,1.00015,0.999756,0.949792,0.62622,0.414784,0.411801,-0.0231704,9.23703,9.05964,8.67368,8.51125,8.27162,7.97494,7.58114,7.47925,23.198,23.1259,22.254,22.1606,22.1594,21.9426,21.8042,21.52,5.313,5.04669,5.03688,4.79633,4.12862,4.05114,3.90118,3.88295,4.02377,3.9179,3.33232,3.09768,2.90762,2.79149,2.60674,2.59373,4,1,1,0,0,0,0,8,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,8,3,1,0,0,0,0,2,0,2,0,1,1,0,0,0,0,2,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,5.04439,-0.822765,0.48,3.6448,"71626-11-4","BENALAXYL","Benalaxyl","methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate","COC(=O)C(C)N(c1c(C)cccc1C)C(=O)Cc1ccccc1",-5,51369,"methyl 2-(26-dimethyl-N-(2-phenylacetyl)anilino)propanoate","2-(26-dimethyl-N-(1-oxo-2-phenylethyl)anilino)propanoic acid methyl ester","methyl 2-(26-dimethyl-<I>N</I>-(2-phenylacetyl)anilino)propanoate","methyl 2-(26-dimethyl-N-(2-phenylacetyl)anilino)propanoate","methyl 2-[(26-dimethylphenyl)-(2-phenylethanoyl)amino]propanoate","2-(26-dimethyl-N-(2-phenylacetyl)anilino)propionic acid methyl ester","InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-1216H13H21-4H3","CJPQIRJHIZUAQP-UHFFFAOYSA-N","C20H23NO3",325.4,"CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/51369","Train"
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2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)","CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12",-7.5331,47759,"(22-dimethyl-3H-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methyl-carbamate","N-[[[butoxy(oxo)methyl]-methylamino]thio]-N-methylcarbamic acid (22-dimethyl-3H-benzofuran-7-yl) ester","(22-dimethyl-3<I>H</I>-1-benzofuran-7-yl) <I>N</I>-[butoxycarbonyl(methyl)amino]sulfanyl-<I>N</I>-methylcarbamate","(22-dimethyl-3H-1-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate","(22-dimethyl-3H-1-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methyl-carbamate","N-[[butoxycarbonyl(methyl)amino]thio]-N-methyl-carbamic acid (22-dimethylcoumaran-7-yl) ester","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(23)25-15(13)14/h8-10H6-711-12H21-5H3","HAWJXYBZNNRMNO-UHFFFAOYSA-N","C18H26N2O5S",382.5,"CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/47759","Train"
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"Row137",0,0,0,0,2,0,0,0,0,0,0,15,2,9,0.375,3,12,33,12,0,0,0,0,12,5,4,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,357.779,10.2222,35,23,36,24,2,0,1,179.525,73.8762,2.11075,8,0.000578704,14.9094,1.73585,1.91217,34,107.783,110.261,0.255698,25.1476,0.718502,35.9961,1.02846,36.8502,1.05286,44.704,1.27726,26.9436,0.769817,116,386.049,230,15,727.785,52.8333,5224,9684.38,5128,16894.1,22.5401,565.58,1268,5.01186,79.1332,49.225,1109.33,41.0085,2409.5,24.6125,4.67409,1900,10119,26.5808,177.565,4188,793.862,793.76,1142.66,936.962,921.947,927.53,1051.58,1.85961,2.22017,2.22023,1.91335,2.09244,2.11054,2.0966,2.45657,5.99126,5.3682,39.261,168.283,62.1698,2.70303,17.0352,10.8137,10.3544,7.44094,6.60301,4.18326,0.74066,0.450571,0.304541,0.186023,0.129471,0.0804472,13.6427,8.02718,6.241,4.31863,2.99919,1.58868,0.59316,0.334466,0.183559,0.107966,0.0588077,0.0305515,16.5352,10.0738,9.2527,6.46004,5.55276,3.61437,1.0034,80.9754,3.37394,172.985,57.287,17.2787,6.99987,4.44966,5.25863,446,218,9.47826,1.41399,16.6427,80,696,72,0.585921,0.329064,0.1794,0.0840492,1,2,0.393353,2.61598,3.37084,7.74575,852.822,9821.61,4.26269,4.4998,2.11374,5.41278,3.20679,2.08609,45.3142,0.280987,0.438513,0.7753,2.11075,73.8762,0.411509,3.01854,0.384342,3.06532,107.286,0.597611,2.06397,0.558157,4.51472,158.015,0.880185,0.614565,0.822075,4.68615,164.015,0.913607,0.443136,0.853291,4.80043,168.015,0.935888,0.328851,0.874101,4.74329,166.015,0.924747,0.385994,0.863696,2.39179,3.58352,71.4959,71.4869,102.176,96.7922,83.8549,82.5172,83.0402,2.98634,2.99603,-0.873429,-6.22325,2.04547,2.24787,2.16321,141.227,141.199,205.226,200.353,166.006,163.119,164.315,0,0,140.677,0,0,0,0,0,0,0,0,0,140.677,0,0,0,0,0,0,0,34,40,51,52,50,44,45,40,43,96.5,168.25,234.5,245.25,250.406,271.406,246.656,334.969,584,4705.33,8.05707,46.4699,45.5658,23.0824,23.2359,18,76,20,0,0,36,0,0,30,10,0,0,24,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,58,132,321,738,1798,3094,23,48,0,184,0,840,38.3723,52.1045,60.6984,59.7235,39.3462,41.574,33.5547,34.1131,24.8911,34.4931,38.1922,35.9618,31.135,27.7358,24.9,22.7635,40.149,66.9006,74.2978,79.773,71.8118,66.1398,60.1986,50.6412,43.7878,60.2424,69.5918,56.8107,46.2125,41.7096,38.812,35.8606,-0.239115,0.541771,0.0314833,0.161116,-0.396215,0.128927,-0.234223,-0.116225,0.122104,0.162326,0.0836252,0.299717,0.566415,0.32835,0.280417,0.123617,0.427717,0.375099,0.411714,0.340625,0.602458,0.343249,0.380962,0.316195,0.402044,0.314909,0.616285,0.501955,0.299145,0.453603,0.426392,0.421121,0.916685,0.799559,0.874526,0.890696,0.652773,0.825181,0.898565,0.71023,0.470933,0.490115,0.636588,0.776285,0.670234,0.627215,0.768947,0.974091,0.713923,0.759117,0.993048,0.973512,0.816043,0.71733,0.819096,1.23925,2.41196,0.731155,1.91156,1.0829,1.90768,1.2881,2.2289,1.33206,7,2.66667,2.8125,1.17333,0.951389,0.386939,0.371528,0.197531,0.16125,0.0784614,0.318182,0.121212,0.127841,0.0533333,0.0432449,0.0175881,0.0168876,0.00897868,0.00732955,0.00356643,0.718164,17.0011,16.0131,8.02231,8.0111,7.999,7.98984,7.09025,7.03055,24.4418,22.4559,20.8808,20.7269,20.7249,20.6945,20.5975,20.5899,3.5623,3.50428,3.48279,3.459,3.29589,3.08685,2.99153,2.97325,0.459,0.434372,0.416196,-0.00102979,-0.0119204,-0.0160389,-0.0235797,-0.0622905,17.0927,16.6624,9.29992,9.01157,8.62883,8.42182,8.07549,8,25.1777,23.2792,22.5973,21.9772,21.7425,21.4535,21.4341,21.2418,5.59187,5.40078,4.98084,4.83241,4.52506,4.20235,4.08653,3.68118,5.14781,3.86914,3.49723,3.03627,2.93703,2.63987,2.53916,2.38721,2,0,0,0,0,0,0,4,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,4,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4,1,4,0,0,0,0,0,1,0,2,0,1,0,0,0,0,3,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,-0.514752,0.5,-0.874653,"64902-72-3","CHLORSULFURON","Chlorsulfuron","2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide","Cc1[n]c(NC(=O)NS(=O)(=O)c2ccccc2Cl)[n]c([n]1)OC",-10.6478,47491,"1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-135-triazin-2-yl)urea","1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-135-triazin-2-yl)urea","1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-135-triazin-2-yl)urea","1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-135-triazin-2-yl)urea","1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-135-triazin-2-yl)urea","1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-s-triazin-2-yl)urea","InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(2021)9-6-4-3-5-8(9)13/h3-6H1-2H3(H2141516171819)","VJYIFXVZLXQVHO-UHFFFAOYSA-N","C12H12ClN5O4S",357.77,"CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl","https://pubchem.ncbi.nlm.nih.gov/compound/47491","Train"
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"Row142",0,0,0,0,2,0,0,0,0,0,0,14,2,10,0.416667,2,12,32,15,0,0,0,0,17,1,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,335.767,8.83597,38,23,39,24,2,0,2,199.421,66.5761,1.752,8,0.000545607,15.0272,1.74684,1.92198,37,105.042,98.2609,0.220991,26.9156,0.708305,38.098,1.00258,38.8664,1.0228,47.224,1.24274,30.5686,0.804437,114,361.605,216,14,576.653,51.3333,4614,8531.6,4456,14689.3,21.9765,749.168,1130,4.4664,81.75,50.4436,970.666,35.8824,1845.5,25.2218,2.60308,1644,7340,28.6253,185.691,3262,871.678,870.828,1008.47,873.885,871.613,864.221,1103.52,2.13068,2.27654,2.27748,2.14928,2.27017,2.27471,2.27665,2.42679,2.19844,5.84112,35.1819,114.238,60.179,2.61648,16.9828,10.9516,9.60691,8.33223,6.00156,4.60039,0.738381,0.456317,0.291118,0.193773,0.117678,0.0741998,13.38,7.24671,5.24593,3.64013,2.3222,1.43941,0.581738,0.301946,0.158967,0.0846543,0.0455332,0.0232162,16.6494,10.7591,9.35971,8.06399,5.84508,4.47665,0.905838,72.5211,3.2732,179.377,53.2479,17.2915,7.46877,3.82677,5.61504,360,178,7.73913,1.0775,16.0567,63,811,69,0.580538,0.354435,0.173913,0.0949673,1,2,0.393353,2.37643,3.07484,7.79832,777.936,8812.1,4.05596,4.49462,1.85035,5.33101,2.94038,2.10558,44.6657,0.3327,0.4954,1.0028,1.752,66.5761,0.333847,3.49592,0.315416,2.56074,97.3081,0.487953,2.68719,0.461013,4.18833,159.157,0.798092,1.0596,0.754031,4.71465,179.157,0.898383,0.533281,0.848784,4.78714,181.911,0.912197,0.460784,0.861836,4.73451,179.911,0.902168,0.513415,0.85236,2.41926,3.58352,78.3101,78.2227,90.8086,102.533,78.5604,78.3178,77.716,1.87325,1.91927,-0.579929,-6.66898,1.48968,1.63223,1.54966,154.747,154.526,182.197,211.734,155.631,155.003,153.882,0,0,142.599,0,0,0,0,0,0,0,0,0,142.599,0,0,0,0,0,0,0,33,43,51,62,61,63,59,48,33,94,147.5,243.125,252.938,327.281,388.125,433.688,440.438,542,3666.38,6.76454,35.2289,45.6259,23.1063,23.2709,0,6,0,0,5,4,0,0,10,0,0,23,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,24,57,133,317,754,1810,3118,23,48,0,180,0,822,29.6188,43.4591,53.1626,48.4097,50.7124,53.7705,48.0395,30.0564,27.1463,38.6109,44.8803,45.5142,48.6059,50.9476,44.349,29.9802,41.1053,68.5146,87.0176,94.1269,97.1402,106.39,104.23,80.1279,39.9842,56.8822,62.8829,60.3373,65.1939,69.832,59.7066,40.6548,0.329316,0.336952,0.173996,-0.0410121,0.360212,0.312788,0.251334,0.516399,0.302108,0.17197,0.319793,0.502844,0.384427,0.534272,0.584125,0.551381,0.548593,0.467102,0.448368,0.612184,0.63958,0.715716,0.70202,0.72415,0.379729,0.448899,0.597776,0.486054,0.475576,0.616754,0.784065,0.9001,0.399772,0.52941,0.577384,0.47741,0.476781,0.84762,1.01938,1.39594,0.385,0.528763,0.789787,0.645619,0.549434,0.70567,0.672004,0.772347,0.557375,0.818493,0.987064,0.883404,0.929523,1.07115,0.959995,1.24421,0.970328,1.10963,1.37975,1.56716,0.798939,1.08522,1.35881,1.15106,4.5,3.33333,2,1.64444,1.02778,0.651429,0.432292,0.200806,0.06125,0.0123457,0.204545,0.151515,0.0909091,0.0747475,0.0467172,0.0296104,0.0196496,0.00912756,0.00278409,0.000561167,0.630167,17.0011,9.00407,8.02945,8.02163,8.00374,7.02965,6.31103,6.29715,22.4559,20.8933,20.8782,20.748,20.7318,20.7283,20.7275,20.7254,3.92855,3.51635,3.50366,3.46842,3.29586,2.9921,2.77764,2.75906,1.08522,1.07833,0.94984,0.626222,0.414971,0.411814,0.284567,-0.0231597,17.0924,9.42281,9.23764,9.07892,8.51259,8.38601,8.26781,7.85665,23.3542,23.1227,22.6404,22.2206,22.0844,21.868,21.8042,21.5071,5.34924,5.15876,5.05258,4.73692,4.4039,4.12519,3.95929,3.79106,4.05709,3.94945,3.34742,3.11412,3.02002,2.78112,2.60674,2.25022,2,0,1,0,0,0,0,8,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,5,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,8,1,3,0,0,0,0,1,0,0,0,1,0,0,0,0,0,2,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,5,-0.729232,0.5,4.37376,"63729-98-6","Flamprop-M-methyl","Flamprop-M-methyl","methyl (2R)-2-[benzoyl-(3-chloro-4-fluorophenyl)amino]propanoate","COC(=O)[C@@H](C)N(c1cc(Cl)c(F)cc1)C(=O)c1ccccc1",-5.1249,5486064,"methyl (2R)-2-(N-benzoyl-3-chloro-4-fluoro-anilino)propanoate","(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid methyl ester","methyl (2<I>R</I>)-2-(<I>N</I>-benzoyl-3-chloro-4-fluoroanilino)propanoate","methyl (2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate","methyl (2R)-2-[(3-chloranyl-4-fluoranyl-phenyl)-(phenylcarbonyl)amino]propanoate","(2R)-2-(N-benzoyl-3-chloro-4-fluoro-anilino)propionic acid methyl ester","InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H1-2H3/t11-/m1/s1","RBNIGDFIUWJJEV-LLVKDONJSA-N","C17H15ClFNO3",335.8,"CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/5486064","Train"
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ain"
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"Row247",0,0,0,1,1,0,0,0,0,0,0,12,2,8,0.4,1,11,26.5,15,0,0,0,0,14,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,298.196,8.77046,34,19,35,20,2,0,2,172.974,57.0674,1.67845,5,0.00141753,13.1177,1.86885,1.99452,24,81.842,75.8947,0.255744,23.6882,0.696713,33.3765,0.981661,33.7247,0.991903,41.768,1.22847,27.7049,0.81485,92,230.21,162,11,333.306,40.6667,3005,4687.21,2927,6802.31,18.8726,51.0588,721,4.21637,59.7048,38.7413,618.333,27.5485,1136.5,19.3706,2.68192,1091,4790,20.0035,119.528,2226,548.478,548.109,639.365,561.165,556.849,557.91,755.258,1.90482,2.38783,2.38853,2.24131,2.36296,2.36838,2.36609,2.49992,1.29019,2.42338,11.039,145.641,37.858,1.99253,13.6649,9.20271,7.84786,6.14265,5.03637,3.39442,0.719207,0.460135,0.301841,0.191958,0.125909,0.07894,11.7716,6.51954,4.79584,3.14886,2.23981,1.30245,0.619559,0.325977,0.184455,0.0984017,0.0559952,0.0302895,12.9983,8.81781,7.3285,5.74657,4.60268,3.14238,0.97793,63.5877,3.1215,130.608,43.2008,14.1303,6.75742,3.83606,5.02551,280,137,7.21053,1.08587,13.0471,50,492,56,0.557707,0.315558,0.174036,0.0900585,0.8,2,0.44715,2.26847,3.01657,7.21882,515.833,5204.77,4.0374,4.21692,1.79902,4.9817,2.86155,2.00068,30.0098,0.284356,0.428459,0.833052,1.67845,57.0674,0.329919,3.40901,0.312268,2.68425,91.2644,0.52762,2.40322,0.499391,4.59467,156.219,0.903136,0.492791,0.854816,4.91099,166.974,0.965313,0.176471,0.913666,4.91099,166.974,0.965313,0.176471,0.913666,4.91099,166.974,0.965313,0.176471,0.913666,2.3572,3.4012,59.5992,59.5589,69.8025,83.3847,61.0648,60.5706,60.7326,1.82983,1.85662,-0.254827,-0.684043,0.967165,1.09402,0.890265,117.369,117.261,139.86,167.453,121.162,120.047,120.575,0,45.7134,56.3084,0,0,0,0,0,0,0,0,45.7134,56.3084,0,0,0,0,0,0,0,26,32,40,43,45,42,40,34,23,72.625,118.438,154.063,174.5,195.469,253.688,315.563,331.594,387,2310.84,5.97116,21.6922,38.0483,19.1052,19.2917,0,8,0,0,0,28,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,20,46,104,243,560,1319,2311,19,40,0,144,10,616,26.6709,38.3671,39.7122,46.3402,36.0896,39.8333,33.6937,17.8351,23.5918,34.4672,37.6641,36.6506,36.1114,38.8575,33.5814,20.132,36.5912,62.3302,78.5222,80.3209,77.4037,79.8163,77.185,52.8952,36.3979,52.7934,55.6838,55.1476,52.9071,62.0308,55.2536,33.713,0.196907,0.432453,0.384537,0.318943,0.0204433,0.330069,0.0696251,0.57936,0.621188,0.632423,0.615443,0.636571,0.73673,0.637771,0.658556,0.362612,0.686518,0.771218,0.771671,0.729068,0.87656,0.856802,0.857944,0.662573,0.291993,0.360433,0.411228,0.734183,0.381216,0.459852,0.556807,0.576283,0.518235,0.744214,1.01571,0.746595,0.55075,0.907001,1.17678,1.74243,0.406458,0.329387,0.390386,0.437126,0.299001,0.356504,0.36156,0.541394,0.502082,0.535516,0.666004,0.652284,0.660171,0.673368,0.664099,1.01489,1.03785,0.740226,0.861075,1.1746,1.42703,1.24431,2.06432,1.51217,3.5,1.77778,1.28472,0.768333,0.569444,0.319229,0.262224,0.135299,0.0246914,0,0.194444,0.0987655,0.0713735,0.0426852,0.0316358,0.0177349,0.014568,0.00751659,0.00137174,0,0.480096,17.0021,17.0001,8.01002,7.07308,7.02232,6.31019,6.23224,6.17357,22.4571,22.4547,20.8881,20.8125,20.7531,20.7342,20.7258,20.6617,3.48028,3.29792,3.29389,3.06751,2.9723,2.77229,2.70158,2.63699,1.20777,1.15902,1.07861,1.04397,0.962222,0.616869,-0.0214996,-0.0491468,17.0936,17.0913,9.06569,8.88386,8.42954,7.83249,7.62924,7.33275,23.4865,23.0218,22.5236,22.3354,22.1667,21.9028,21.5785,21.2554,5.2806,5.17935,4.73837,4.33343,4.11999,3.88394,3.80085,3.28529,4.11273,3.48018,3.32955,3.14948,2.96083,2.51747,2.06363,2.03341,0,2,1,0,0,0,0,6,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,0,1,0,0,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,7,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.72792,-0.724226,0.55,3.25532,"35554-44-0","IMAZALIL BASE","Imazalil","1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole","C=CCOC(C[n]1c[n]cc1)c1ccc(Cl)cc1Cl",-5.9245,37175,"1-[2-allyloxy-2-(24-dichlorophenyl)ethyl]imidazole","1-[2-(24-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole","1-[2-(24-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole","1-[2-(24-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole","1-[2-(24-dichlorophenyl)-2-prop-2-enoxy-ethyl]imidazole","1-[2-allyloxy-2-(24-dichlorophenyl)ethyl]imidazole","InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-681014H179H2","PZBPKYOVPCNPJY-UHFFFAOYSA-N","C14H14Cl2N2O",297.2,"C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/37175","Train"
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"Row286",0,0,0,0,2,0,0,0,0,0,0,9,2,8,0.380952,3,6,27,9,0,0,0,0,12,3,1,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,303.674,10.4715,29,20,30,21,2,0,4,140.881,59.8228,2.06286,8,0.00163682,12.83,1.70213,1.89933,33,87.1936,79.7,0.244808,21.1847,0.730507,30.4784,1.05098,31.4332,1.0839,35.912,1.23834,21.6964,0.748153,104,391.605,214,15,658.653,47.3333,3270,6943.83,3121,13127.4,19.4765,370.007,797,4.19474,66.8008,43.122,622.5,26.3807,1281,21.561,2.92031,1361,6550,19.1921,117.861,3485,595.919,593.878,718.346,596.913,596.422,588.562,846.131,2.00561,2.48879,2.49218,2.30128,2.48347,2.48607,2.49415,2.6918,5.69853,5.12998,40.773,130.243,61.429,3.07145,14.9138,9.34155,9.1174,7.18844,5.39546,4.07629,0.745692,0.444836,0.29411,0.184319,0.117293,0.0727908,10.9572,5.85347,4.26523,2.97157,1.8283,1.08599,0.547861,0.278737,0.137588,0.076194,0.0397457,0.0193927,14.5805,9.1491,8.89518,6.85604,5.17894,3.95976,0.83621,63.6014,3.00778,148.436,48.4225,14.7279,5.36893,2.93149,3.95367,317,157,7.85,1.265,12.7,57,454,58,0.600952,0.352868,0.168479,0.0867918,1,2,0.432193,2.46596,3.09242,7.35362,587.56,5860.83,3.54644,4.29504,1.88338,4.9024,2.9745,2.02097,36.2904,0.328161,0.49471,0.958362,2.06286,59.8228,0.424632,2.79513,0.399011,3.06577,88.9073,0.631079,1.79221,0.593001,4.18523,121.372,0.861516,0.672751,0.809534,4.53006,131.372,0.932498,0.327923,0.876233,4.53006,131.372,0.932498,0.327923,0.876233,4.53006,131.372,0.932498,0.327923,0.876233,2.42841,3.58352,61.7377,61.5011,74.7653,91.4232,61.8591,61.7941,60.9965,2.32563,2.44122,-0.84956,-9.31073,2.0132,2.11376,2.13006,121.546,120.957,150.38,192.393,122.162,121.918,120.418,0,0,108.918,0,0,0,0,0,0,0,0,0,108.918,0,0,0,0,0,0,0,31,39,46,56,58,63,55,55,49,82.25,131.625,208.313,249.063,351.625,404,525.938,620.438,546,3806.13,6.97092,36.7595,39.6537,20.0691,20.2927,7,7,0,0,60,10,0,0,0,0,0,21,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,21,52,122,299,713,1743,2970,20,42,0,166,0,792,26.9887,44.8704,50.7675,43.7139,35.9697,30.5961,29.4482,24.7716,21.19,30.7601,34.5676,32.6106,27.57,22.1198,17.7726,13.144,33.4194,58.0607,65.8093,71.18,63.8733,51.0844,40.2177,35.1715,31.8094,45.7795,50.2245,44.647,37.8972,29.8656,22.2128,14.6877,0.23048,0.0809412,-0.222814,-0.0386578,0.282773,0.331045,-0.0102467,-0.814789,0.27263,0.158273,0.262523,0.24184,0.238687,0.201634,0.645271,0.476341,0.536694,0.457371,0.427021,0.382361,0.350617,0.499005,0.619108,0.61541,0.179629,0.316033,0.426228,0.3718,0.351328,0.328186,0.472198,1.4521,0.497135,0.600943,0.885091,0.879876,0.763079,0.986419,1.13333,1.39898,0.371116,0.364945,0.702374,0.965159,0.9197,0.429934,0.585648,0.83869,0.530509,0.581047,0.763846,1.12243,0.973464,0.733146,0.702104,1.4888,0.952999,1.24456,1.85386,1.49328,0.97072,0.926979,1.30605,3.07756,5.5,3.33333,1.875,1.32444,0.916667,0.528163,0.28125,0.168052,0.075625,0,0.289474,0.175439,0.0986842,0.0697076,0.0482456,0.0277981,0.0148026,0.00884486,0.00398026,0,0.736976,17.0011,9.01409,8.999,8.999,8.02202,7.12778,7.02211,6.93147,22.4559,20.8899,20.8205,20.7477,20.728,20.6264,20.5829,20.5815,3.9468,3.919,3.919,3.50411,3.29597,3.08337,2.97759,2.90103,1.04422,0.414968,0.295,0.295,0.252795,0.0775387,-0.0175148,-0.119269,17.0925,9.85359,9.2007,9,9,8.6171,8.47118,8.15216,23.2414,23.1373,22.1366,22.0978,21.847,21.3529,20.8414,20.7817,5.41053,5.28594,4.87991,4.51828,4.39747,3.92,3.92,3.81638,3.99742,3.85884,3.0619,2.77028,2.7388,2.47698,2.13257,1.94084,1,0,0,1,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,6,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,3,0,0,0,0,4,1,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4.75489,-0.590385,0.285714,2.89692,"27314-13-2","NORFLURAZON","Norflurazon","4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one","CNC1C=NN(C(=O)C=1Cl)c1cc(ccc1)C(F)(F)F",-7.5391,33775,"4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one","4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3-pyridazinone","4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one","4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one","4-chloranyl-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one","4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one","InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(1415)16/h2-617H1H3","NVGOPFQZYCNLDU-UHFFFAOYSA-N","C12H9ClF3N3O",303.67,"CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/33775","Train"
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"Row294",0,1,0,0,2,0,0,0,0,0,0,14,3,11,0.392857,2,12,36,26,0,0,0,0,23,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,350.464,6.73969,52,26,54,28,3,0,0,296.423,65.4146,1.25797,9,0.000118127,18.0875,1.84615,2.00506,34,129.719,149.615,0.273249,34.2891,0.659406,49.902,0.959653,50.6883,0.974774,63.944,1.22969,38.5959,0.742228,130,320,230,16,580,55,8262,12400,8463,18503,25.565,1317.61,1945,5.98462,91.6425,55.7225,1685.67,108.505,4429.5,27.8613,5.60636,2838,17775,30.2974,229.891,10389,1550.08,1550.52,1770.03,1544.88,1528.52,1528.76,2353.27,1.39609,1.63318,1.63308,1.57974,1.63434,1.63797,1.63791,1.74371,1.7853,5.47939,20.8923,397.388,55.75,2.14423,18.7338,12.375,11.7762,8.62395,7.03526,5.55337,0.720532,0.441966,0.294406,0.179666,0.119242,0.0816671,15.8601,9.01214,7.73907,4.76929,3.09533,2.11736,0.610002,0.321862,0.193477,0.0993602,0.0524632,0.0311377,18.7338,12.375,11.7762,8.62395,7.03526,5.55337,0.965587,76.5524,3.87542,205.177,50.9272,18.5667,7.57038,4.70302,5.40605,644,305,11.7308,1.8284,25.2485,110,1030,98,0.585256,0.318599,0.169542,0.0962061,0.875,2,0.361572,2.9549,3.69833,8.07888,1201.96,15713.4,4.2389,4.67309,1.83393,5.44769,3.52812,2.1394,44.5524,0.197463,0.317102,0.52068,1.25797,65.4146,0.22068,4.44247,0.211275,2.25736,117.383,0.395997,3.44308,0.37912,3.88691,202.119,0.681861,1.81353,0.652801,4.57488,237.894,0.802548,1.12556,0.768345,4.61061,239.752,0.808817,1.08983,0.774347,4.83468,251.403,0.848124,0.865761,0.811978,2.6112,4.68213,123.338,123.372,140.36,185.873,122.937,121.676,121.695,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,245.926,245.995,281.075,375.69,245.097,242.493,242.532,0,0,158.964,0,0,0,0,0,0,0,0,0,158.964,0,0,0,0,0,0,0,40,48,59,68,60,62,67,74,77,94,151.75,234.75,219.25,280.438,403,559.75,697.266,1097,11848.5,10.8008,121.228,52.1971,26.0455,26.2014,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,68,159,393,947,2362,3983,26,56,6,216,70,1004,31.8422,43.7706,44.0023,42.1051,40.217,37.713,33.2372,28.3111,35.7187,50.6943,56.9261,53.6055,51.9843,52.7697,48.5304,40.422,54.3198,92.1673,115.926,133.668,115.755,111.042,132.799,86.4406,47.5602,66.119,71.2705,65.4986,64.2685,65.9571,60.5685,51.8051,0.818987,0.723333,0.63016,0.51343,0.709298,0.672777,0.733912,0.721764,0.1626,0.68187,0.337633,0.338355,0.921175,0.322919,0.70537,0.282587,0.519563,0.805361,0.538016,0.50315,0.973196,0.533071,0.833947,0.600813,0.851169,0.971467,0.94808,1.01871,0.99115,0.962955,0.977434,0.913587,0.0875902,0.0600301,0.100109,0.0886937,0.0584051,0.0658519,0.0471073,0.104864,0.444577,0.318662,0.49494,0.870603,0.270897,0.669018,0.285671,0.590333,0.912599,0.508094,0.767119,1.265,0.485486,0.965965,0.448989,1.16461,0.46451,0.476989,0.664144,0.758318,0.58271,0.716646,0.521941,0.620172,6.5,3.77778,2.22917,1.46833,0.573056,0.557642,0.277813,0.289005,0.187191,0.197127,0.26,0.151111,0.0891667,0.0587333,0.0229222,0.0223057,0.0111125,0.0115602,0.00748765,0.00788507,0.642285,8.02893,8.00999,8.00298,6.3149,6.29937,6.28463,6.22915,6.16654,20.8971,20.879,20.8648,20.8096,20.7474,20.7284,20.7275,20.7275,3.51561,3.48084,3.46697,2.78212,2.76921,2.75402,2.69841,2.63557,1.063,1.03242,0.988516,0.938039,0.869114,0.63504,0.629879,0.411855,9.2404,9.09345,8.572,8.4796,8.29171,8.08029,7.94663,7.34267,23.2024,23.1336,23.0463,22.5592,22.0771,21.88,21.8042,21.8042,5.28472,5.22407,4.97738,4.78485,4.42266,4.34851,4.0291,3.69474,3.99899,3.86454,3.80249,3.29884,3.00816,2.8353,2.69835,2.60674,4,1,0,0,0,2,1,9,3,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,4,0,2,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,9,1,2,0,0,0,0,1,0,5,0,0,1,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.16993,-0.874486,0.428571,4.84725,"26002-80-2","PHENOTHRIN","Phenothrin","[3-(phenoxy)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","CC(C)=CC1C(C(=O)OCc2cccc(c2)Oc2ccccc2)C1(C)C",-6.8447,4767,"(3-phenoxyphenyl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate","22-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester","(3-phenoxyphenyl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","(3-phenoxyphenyl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","(3-phenoxyphenyl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (3-phenoxybenzyl) ester","InChI=1S/C23H26O3/c1-16(2)13-20-21(23(203)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-1420-21H15H21-4H3","SBNFWQZLDJGRLK-UHFFFAOYSA-N","C23H26O3",350.4,"CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C","https://pubchem.ncbi.nlm.nih.gov/compound/4767","Train"
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"Row298",0,0,0,1,1,0,0,0,0,0,0,8,3,6,0.333333,2,6,23,10,0,0,0,0,11,1,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,271.725,10.0639,27,17,28,18,2,0,1,128.382,52.354,1.93904,6,0.00327364,11.4437,1.78947,1.96042,25,69.1278,59.6471,0.255085,19.6975,0.729536,27.2627,1.00973,27.668,1.02474,33.992,1.25896,23.5028,0.870475,86,249.629,176,12,390.098,37.8333,2111,3599.05,1999,5540.74,16.7887,66.4756,507,3.72794,52.2468,35.0738,423.19,21.0102,728.5,17.5369,2.81083,1061,5354,14.1641,72.8159,2573,376.849,376.74,470.267,397.223,393.006,393.359,521.077,1.98899,2.87761,2.87798,2.61974,2.78331,2.7995,2.78634,3.06157,2.24687,4.95417,21.9234,77.5629,40.8272,2.4016,12.4138,8.13023,7.25201,5.79161,5.09449,3.79892,0.730226,0.451679,0.29008,0.175503,0.113211,0.0730563,10.6769,6.26086,4.74611,3.47922,2.80982,1.77165,0.628051,0.347825,0.189844,0.105431,0.0624404,0.0340702,11.8448,7.66561,6.5368,5.08256,4.29107,3.10245,1.04348,58.6397,2.83418,116.603,46.3675,12.5833,5.18802,2.52661,3.84013,246,120,7.05882,0.899654,10.4913,41,317,51,0.572339,0.338146,0.195524,0.10424,0.8,2,0.480878,2.18954,2.88903,6.88552,392.908,3490.96,3.96982,4.05524,1.90397,4.63325,2.79525,1.93745,28.2558,0.351658,0.520242,1.05681,1.93904,52.354,0.407799,2.81585,0.384395,2.7703,74.7981,0.582622,1.98459,0.549184,4.25453,114.872,0.894769,0.500362,0.843417,4.43063,119.627,0.931806,0.324255,0.878328,4.3286,116.872,0.910347,0.426288,0.858101,4.43063,119.627,0.931806,0.324255,0.878328,2.47574,3.3673,46.3796,46.3682,57.8324,66.2506,48.6223,48.0819,48.1402,2.16492,2.17689,-0.367911,-3.42905,1.14201,1.33376,1.13483,91.2459,91.2144,116.033,136.85,96.1026,94.83,95.1455,0,27.2235,33.507,0,0,0,0,0,0,0,0,27.2235,33.507,0,0,58.5345,0,0,0,0,25,33,45,52,51,49,48,34,23,63.75,109.875,172.938,188.75,217.188,279.906,217.875,160.781,429,1795.72,4.18582,15.4104,34.0159,17.0644,17.3411,0,6,0,0,0,3,0,0,10,10,0,0,17,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,43,101,247,595,1467,2488,17,36,0,136,10,618,25.9565,41.2789,41.4387,44.8906,34.5293,23.5361,15.6733,8.68516,20.1152,29.002,30.7997,29.7504,23.0774,17.0257,14.8821,11.5884,29.996,51.3509,59.4003,54.7721,53.6787,39.9131,32.5188,27.6063,32.7818,48.3294,50.4494,50.8552,30.3986,22.0584,20.5677,17.0111,0.233264,0.0928126,0.226043,0.419853,-0.182399,-0.139758,0.0674058,0.173406,0.402898,0.125262,0.195174,0.457766,0.150897,0.134895,0.57925,1.81654,0.542704,0.34251,0.481562,0.565679,0.265422,0.425282,0.97459,2.10433,0.201264,0.338989,0.319148,0.599831,0.46923,0.505471,0.441901,0.523668,0.75959,0.940737,1.02989,1.00481,0.822273,0.851132,0.844292,1.02726,0.415429,0.607676,0.559296,0.519726,0.624564,1.17509,1.62444,1.20241,0.494822,0.773103,0.866633,0.606515,0.756275,1.75184,2.82657,2.64625,1.05,1.64211,1.30084,1.08684,1.71664,1.441,1.15558,0.652235,3.5,2,1.85417,1.01333,0.608056,0.219637,0.143247,0.0327538,0.015625,0,0.21875,0.125,0.115885,0.0633333,0.0380035,0.0137273,0.00895293,0.00204712,0.000976563,0,0.586676,17.0011,16.002,8.02916,8.02155,8.003,7.02936,6.30023,6.14748,24.4342,22.4559,20.8811,20.7275,20.725,20.6916,20.6838,20.5863,3.51586,3.50372,3.46699,3.29591,2.99203,2.78196,2.70757,2.60824,1.18339,1.08225,1.04931,0.967886,0.629318,0.415254,0.411873,-0.0230568,17.0924,16.2028,9.21519,8.92108,8.52935,8.31325,7.90491,7.17295,24.9569,23.313,22.5563,21.9313,21.763,21.6333,21.5037,20.8482,5.3821,5.04412,4.7905,4.19844,4.09123,3.97311,3.59184,3.00663,4.33067,3.6971,3.20752,3.01035,2.55754,2.37449,2.21459,1.88049,1,2,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,0,3,0,0,0,0,1,1,0,0,1,0,0,0,0,0,2,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,4.52356,-0.634263,0.333333,2.04709,"25059-80-7","BENAZOLIN-ETHYL","Benazolin-ethyl","ethyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate","CCOC(=O)CN1C(=O)Sc2cccc(Cl)c12",-5.556,3034351,"ethyl 2-(4-chloro-2-oxo-13-benzothiazol-3-yl)acetate","2-(4-chloro-2-oxo-13-benzothiazol-3-yl)acetic acid ethyl ester","ethyl 2-(4-chloro-2-oxo-13-benzothiazol-3-yl)acetate","ethyl 2-(4-chloro-2-oxo-13-benzothiazol-3-yl)acetate","ethyl 2-(4-chloranyl-2-oxidanylidene-13-benzothiazol-3-yl)ethanoate","2-(4-chloro-2-keto-13-benzothiazol-3-yl)acetic acid ethyl ester","InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H26H21H3","WQRCEBAZAUAUQC-UHFFFAOYSA-N","C11H10ClNO3S",271.72,"CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O","https://pubchem.ncbi.nlm.nih.gov/compound/3034351","Train"
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"Row332",0,0,0,0,2,0,0,0,0,0,0,13,2,10,0.434783,1,12,30,16,0,0,0,0,17,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.125,11.2664,38,22,39,23,2,0,2,199.421,59.1795,1.55735,8,0.000818411,14.2163,1.72549,1.90827,36,98.542,90.2727,0.223626,27.3494,0.719721,37.3529,0.982972,37.9271,0.998082,47.048,1.23811,34.0338,0.895627,112,276.134,228,15,490.259,46.5,4054,6195.99,3887,8658.08,21.0971,473.003,993,4.2987,77.3345,48.438,827.667,31.9565,1582.5,24.219,2.14268,1449,6177,26.5554,168.595,2917,764.779,764.03,854.004,791.684,786.219,789.48,990.901,2.15129,2.39969,2.40041,2.29768,2.37022,2.3762,2.37215,2.53845,2.99798,5.60316,25.2898,100.995,49.5463,2.2521,16.3281,10.3353,9.81021,7.67781,5.86329,4.49943,0.742185,0.449359,0.297279,0.182805,0.114966,0.0725715,15.3878,8.37895,7.00961,4.21948,2.61257,1.94318,0.699445,0.364302,0.212412,0.100464,0.0512269,0.0313416,15.3281,9.75791,8.99372,7.10046,5.52995,4.09706,1.09291,80.6486,3.16356,170.773,48.0684,17.3554,7.05078,3.86556,5.56222,337,167,7.59091,1.13636,16.1818,57,732,70,0.591883,0.334802,0.170825,0.0989766,1,2,0.405403,2.40855,3.05521,7.66167,705.753,7608.04,3.36852,4.42562,1.83903,5.14391,2.91368,2.08272,38.0567,0.313849,0.464084,0.958207,1.55735,59.1795,0.296756,3.69057,0.281948,2.66337,101.208,0.50751,2.58455,0.482184,3.57662,135.911,0.68153,1.67131,0.64752,3.78714,143.911,0.721646,1.46078,0.685634,3.78714,143.911,0.721646,1.46078,0.685634,3.78714,143.911,0.721646,1.46078,0.685634,2.48458,3.58352,71.9535,71.8739,81.1148,95.2122,74.9441,74.3962,74.7726,2.40714,2.44717,-0.193101,-2.64936,1.05319,1.18946,1.03233,142.702,142.674,162.423,193.074,148.835,147.603,148.513,0,0,133.748,0,0,0,0,0,0,0,0,0,133.748,0,0,0,0,0,0,0,33,42,51,62,64,64,52,44,32,90.5,150.75,251.625,284.25,385.875,440.438,462.375,550.547,509,3465.6,6.80864,33.337,43.5597,22.1087,22.2863,0,0,0,0,0,0,0,0,6,0,0,0,0,40,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,23,56,131,320,771,1900,3223,22,46,0,178,0,838,37.0037,60.9605,68.6388,56.9943,53.9034,74.6459,81.6625,50.5623,27.9639,41.4561,48.7202,47.3839,47.1213,48.5584,44.2624,31.8695,40.3384,67.4999,91.4719,95.4246,98.2164,97.3758,92.125,80.2003,42.6534,64.3393,74.0384,66.3472,62.222,72.3476,68.0576,52.6178,0.315864,0.362541,0.291825,0.122646,0.0795263,0.240466,0.134639,0.770315,0.330116,0.366331,0.241932,0.35363,0.515658,0.803133,0.846447,0.0670496,0.60901,0.605793,0.517162,0.422865,0.617666,1.01984,1.10014,0.888838,0.0159228,0.0419507,0.0403682,0.0187822,0.0182557,0.0834236,0.192341,0.152793,0.782622,1.05685,0.971351,0.519785,0.534173,1.70648,3.01501,4.73013,0.260318,0.359895,0.315311,0.684288,0.636633,0.382521,0.604032,0.896326,0.523156,0.681752,0.6619,0.818989,0.897174,0.849575,1.18165,2.30833,0.518447,0.671303,0.745322,0.659032,0.730269,1.39325,2.649,2.7648,6.5,3.77778,2.375,1.32444,0.930556,0.76898,0.354167,0.229781,0.05125,0,0.309524,0.179894,0.113095,0.0630688,0.0443122,0.0366181,0.0168651,0.0109419,0.00244048,0,0.77676,35.0014,34.9994,8.02899,8.00592,8.00298,6.32427,6.29693,6.18955,26.5249,26.5228,20.9047,20.8762,20.772,20.7362,20.7275,20.7275,3.51592,3.47214,3.46709,2.99148,2.98709,2.78477,2.75877,2.64625,1.10837,1.08195,1.063,0.996699,0.925229,0.634644,0.626514,0.411783,35.0346,35.0346,9.28546,8.76078,8.44331,8.36559,8.27081,7.43405,26.7001,26.7001,23.2405,22.9867,22.3216,22.0666,21.8042,21.8042,5.35121,5.01841,4.9818,4.49553,4.16969,4.00708,3.75411,3.69474,4.1692,4.06692,3.66987,3.31051,3.10953,2.6734,2.60674,2.60674,2,0,1,1,0,0,0,8,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,3,2,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,8,2,2,0,0,0,0,1,0,0,1,2,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.90689,-0.305432,0.521739,4.92817,"18181-80-1","ISOPROPYL 4,4'DIBROMOBENZILATE","Bromopropylate","propan-2-yl bis(4-bromophenyl)(hydroxy)acetate","CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1",-7.0862,28936,"isopropyl 22-bis(4-bromophenyl)-2-hydroxy-acetate","22-bis(4-bromophenyl)-2-hydroxyacetic acid propan-2-yl ester","propan-2-yl 22-bis(4-bromophenyl)-2-hydroxyacetate","propan-2-yl 22-bis(4-bromophenyl)-2-hydroxyacetate","propan-2-yl 22-bis(4-bromophenyl)-2-oxidanyl-ethanoate","22-bis(4-bromophenyl)-2-hydroxy-acetic acid isopropyl ester","InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(2112-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-1121H1-2H3","FOANIXZHAMJWOI-UHFFFAOYSA-N","C17H16Br2O3",428.1,"CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O","https://pubchem.ncbi.nlm.nih.gov/compound/28936","Train"
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"Row365",0,1,0,0,2,0,0,0,0,0,0,12,3,6,0.285714,0,12,27,16,0,0,0,0,15,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,256.308,7.32309,35,19,37,21,3,0,0,179.525,52.9215,1.51204,6,0.000868056,14.0985,1.98261,2.10019,32,80.5229,70.8421,0.240656,23.573,0.673516,34.0353,0.972437,34.753,0.992944,43.376,1.23931,25.0414,0.715467,96,256,186,13,449,41,2956,4876,3010,7888,18.5875,18.4391,673,3.93567,62.7631,41.2674,527,45.8129,1015,20.6337,2.51281,1092,4712,17.4905,110.902,2659,531.417,531.484,567.461,530.003,528.297,527.054,644.762,1.69038,2.70238,2.70222,2.60854,2.70683,2.70916,2.71446,2.82166,2.24253,5.13648,17.6852,70.6582,42.0833,2.21491,13.2947,9.24737,8.10113,6.95691,5.53931,4.10794,0.69972,0.440351,0.270038,0.173923,0.110786,0.0708265,10.7829,6.37266,4.89631,3.4103,2.39687,1.4912,0.567521,0.30346,0.16321,0.0852575,0.0479374,0.0257103,13.2947,9.24737,8.10113,6.95691,5.53931,4.10794,0.910381,58.0996,3.11944,144.317,41.9557,12.2769,4.72603,2.24991,3.05374,312,145,7.63158,1.12465,12.2382,47,453,62,0.580263,0.343309,0.183459,0.0933397,1,2,0.44715,2.42008,2.9851,7.21331,510.451,4854.56,3.72161,4.21533,1.72297,4.8961,2.87529,1.99927,26.2865,0.271806,0.402894,0.819639,1.51204,52.9215,0.294787,3.61724,0.278653,2.64329,92.5152,0.515333,2.48599,0.487129,4.11472,144.015,0.802201,1.01456,0.758297,3.96486,138.77,0.772985,1.16443,0.730679,4.215,147.525,0.821752,0.914286,0.776777,4.30771,150.77,0.839828,0.821568,0.793864,2.53654,4.68213,57.8842,57.8924,62.3301,72.6181,57.717,57.5051,57.3634,0.785714,0.783479,-0.430391,-2.84615,0.83981,0.886248,0.942764,115.456,115.473,125.091,148.082,115.132,114.647,114.411,0,0,109.597,0,0,0,0,0,0,0,0,0,109.597,0,0,0,0,0,0,0,30,40,50,58,56,60,52,36,20,83,139.5,232.5,249.188,349.313,406.688,423.563,421.453,466,3210.79,6.8901,30.9488,38.3558,19.096,19.3296,0,24,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,51,124,306,759,1896,3176,19,42,6,162,40,786,24.0313,31.9607,38.2443,36.564,31.1933,22.0341,15.3006,10.1621,24.7034,34.8414,41.2931,44.4698,42.4856,31.3339,19.0736,13.3091,38.2858,63.0996,76.6847,91.1822,97.0688,86.4923,50.4484,36.5845,33.6096,47.0885,54.8011,58.3887,56.5308,41.3092,23.792,15.4327,0.299245,0.604491,0.379709,0.418188,0.0959302,0.0895814,-0.0327061,0.540221,0.39816,0.1859,0.534392,0.761812,0.48475,0.337634,0.747813,1.80749,0.606529,0.540949,0.695953,0.928729,0.674706,0.596138,0.633614,1.61691,0.865609,0.841356,0.947587,0.962202,0.942609,0.97533,1.13758,1.19923,0.0587922,0.0990042,0.0988989,0.0735712,0.0711161,0.0716246,0.10394,0.0610446,0.429361,0.330377,0.422421,0.254549,0.597625,0.590763,1.01746,0.398919,0.608127,0.741805,0.672946,0.516644,0.859268,0.981,1.20298,0.99304,1.27966,0.774194,1.03655,1.06021,1.81515,1.68774,1.52929,0.479589,4,2.61111,1.71528,0.891111,0.479722,0.331338,0.151927,0.068287,0.025625,0.0123457,0.222222,0.145062,0.0952932,0.0495062,0.0266512,0.0184077,0.00844041,0.00379372,0.00142361,0.000685871,0.571486,8.01135,8.00584,7.06576,7.02073,6.31412,6.24179,6.19803,6.15689,20.8962,20.8288,20.782,20.7397,20.7275,20.6031,20.5882,20.583,3.48265,3.47237,3.05425,2.97305,2.7815,2.70544,2.66378,2.62415,1.08589,1.04484,0.964,0.914905,0.632185,0.62239,-0.0158931,-0.0457678,9.03812,8.93998,8.69732,8.18046,8,7.82288,7.49738,7.22474,23.2455,22.8701,22.5227,22.0026,21.8042,21.1688,20.8644,20.842,5.31586,5.09812,4.81878,4.39769,4.10221,3.94615,3.69474,3.67427,4.03776,3.70354,3.25589,2.91159,2.60674,2.46133,2.09723,1.91747,1,0,0,1,2,1,0,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,2,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,2,1,0,0,0,0,0,0,2,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.295978,0.571429,1.5381,"12771-68-5","ANCYMIDOL","Ancymidol","cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol","COc1ccc(cc1)C(O)(C1CC1)c1c[n]c[n]c1",-6.699,25572,"cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-yl-methanol","cyclopropyl-(4-methoxyphenyl)-(5-pyrimidinyl)methanol","cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol","cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol","cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-yl-methanol","cyclopropyl-(4-methoxyphenyl)-(5-pyrimidyl)methanol","InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(1811-2-3-11)13-8-16-10-17-9-13/h4-1118H2-3H21H3","HUTDUHSNJYTCAR-UHFFFAOYSA-N","C15H16N2O2",256.3,"COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O","https://pubchem.ncbi.nlm.nih.gov/compound/25572","Train"
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"Row377",0,1,0,4,0,0,0,0,0,0,0,1,26,7,0.304348,1,0,24,8,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.916,14.108,27,19,31,23,5,0,6,128.382,45.8526,1.69825,15,0.00100234,13.8108,1.74046,2.06863,50,75.7332,54.8421,0.180199,22.0737,0.817544,27.9451,1.035,27.5628,1.02084,32.984,1.22163,28.688,1.06252,124,177.63,378,27,558.918,41,2454,2902.85,2524,3480.06,17.2209,360.999,521,3.04678,72.3762,49.2357,387.23,64.2603,605,24.6179,0.985097,1638,9153,11.6623,60.3194,11555,441.934,440.454,510.007,489.532,483.638,497.328,464.45,1.79329,4.02436,4.02834,3.81168,3.88531,3.90422,3.86045,4.02312,0.812835,4.61077,9.22154,86.2215,31.4907,1.65741,13.801,8.66989,9.076,9.20763,7.16081,5.79443,0.726367,0.376952,0.216095,0.129685,0.0663038,0.0373834,13.8828,8.52525,9.40676,9.80557,7.55742,5.9214,0.730675,0.370663,0.22397,0.138107,0.0699761,0.0382026,11.801,7.66989,7.41332,7.00528,5.64598,4.51306,1.11199,69.2264,2.82548,190.216,38.0814,12.8866,3.48291,1.11891,2.36225,237,103,5.42105,0.759003,8.99169,40,282,45,0.648669,0.397163,0.196684,0.106002,0.75,2,0.44715,1.82383,2.42091,7.27211,413.975,3788.77,3.57662,4.22058,1.89902,4.18699,2.35864,2.01847,17.0895,0.254399,0.347649,0.906067,1.69825,45.8526,0.357158,3.05664,0.339649,2.43159,65.6529,0.511387,2.3233,0.486318,3.65823,98.7723,0.769363,1.09665,0.731647,4.23637,114.382,0.89095,0.518519,0.847274,4.38452,118.382,0.922107,0.37037,0.876903,4.53267,122.382,0.953264,0.222222,0.906533,3.05579,6.81124,47.7441,47.5897,55.2959,50.5441,52.9136,52.2494,53.788,4.13235,4.21652,0.0530073,2.16101,1.41695,1.76783,0.985361,95.2622,94.8994,113.963,102.665,107.898,106.245,110.048,0,86.1272,0,0,0,0,0,0,0,0,0,86.1272,53.4264,30.5588,151.595,0,0,0,0,0,42,71,108,155,202,243,266,237,169,73,110,161,212,259,290,268,203,1639,1801,1.09884,1.82663,36.975,19.0197,19.4857,0,0,0,0,0,0,0,0,0,0,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51,0,0,0,0,0,23,70,208,631,1912,5825,8688,19,46,6,234,120,1510,35.7134,85.0682,161.413,124.202,36.7988,22.4428,4.17944,0,26.0737,52.768,69.9796,50.4547,23.7598,9.10454,1.16342,0,32.8502,71.3003,112.619,99.8612,56.1978,24.4667,3.1021,0,32.9256,74.2285,125.627,99.6105,41.4375,14.7761,1.72997,0,-0.0544364,0.0128896,0.347799,0.369332,0.377516,-0.843286,-1.68051,0,0.682117,0.431588,0.354141,0.397051,0.493167,0.273289,0.197521,0,0.839769,0.730778,0.709738,0.779977,0.66204,-0.0347411,-0.170897,0,-0.0696364,-0.0229588,0.345157,0.371521,0.33042,0.129548,0.277277,0,0.676689,1.04005,1.08352,1.32847,1.19788,1.37098,1.77837,0,0.216783,0.267857,0.431984,0.490685,0.583148,0.666663,0.58886,0,0.421189,0.614935,0.888176,1.0697,0.980329,0.187312,0.00832644,0,0.650932,0.950577,1.0239,1.28486,1.26418,3.17764,4.98172,0,7.61111,8.00695,6.205,3.83,1.02806,0.176372,0,0,0,0,0.42284,0.44483,0.344722,0.212778,0.0571142,0.00979844,0,0,0,0,1.49208,17.0066,17.0007,17.0001,17.0001,17.0001,16.999,8.02188,6.29023,22.4656,22.4575,22.4549,22.4545,22.4541,22.4483,20.8659,20.7694,3.50323,3.31471,3.29967,3.2947,3.29251,3.29113,3.279,2.74705,1.10147,1.08565,0.981743,0.924146,0.873278,0.862462,0.83675,0.413729,17.1849,17.1065,17.096,17.0854,17.0789,17,8.89173,8.7129,23.9232,23.3127,23.0666,22.9002,22.7221,22.6736,22.4493,22.0587,5.60537,4.79909,4.67789,4.35884,4.28215,3.84234,3.65874,3.39232,4.26534,3.46019,3.2888,3.15551,2.78485,2.65075,2.59252,2.315,0,0,0,0,1,5,5,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,1,0,1,5,0,0,0,0,0,0,0,4,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,3,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.620765,0,4.45167,"7421-93-4","ENDRIN ALDEHYDE","Endrin aldehyde","(2R,2aR,2bR,3R,5R,6S,6aS,6bS,7R)-1,1,2,2a,6a,6b-hexachlorodecahydro-2,3,6-(methanetriyl)cyclopropa[cd]azulene-5-carbaldehyde","O=C[C@@H]1C[C@@H]2[C@@H]3[C@H]1[C@]1(Cl)[C@]4(Cl)[C@H]2[C@]4(Cl)[C@@]3(Cl)C1(Cl)Cl",-6.699,139595200,"(1R2R3R4S5S7R8R9S10R)-345667-hexachloropentacyclo[6.3.0.024.037.059]undecane-10-carbaldehyde","(1R2R3R4S5S7R8R9S10R)-345667-hexachloro-10-pentacyclo[6.3.0.024.037.059]undecanecarboxaldehyde","(1<I>R</I>2<I>R</I>3<I>R</I>4<I>S</I>5<I>S</I>7<I>R</I>8<I>R</I>9<I>S</I>10<I>R</I>)-345667-hexachloropentacyclo[6.3.0.0<SUP>24</SUP>.0<SUP>37</SUP>.0<SUP>59</SUP>]undecane-10-carbaldehyde","(1R2R3R4S5S7R8R9S10R)-345667-hexachloropentacyclo[6.3.0.024.037.059]undecane-10-carbaldehyde","(1R2R3R4S5S7R8R9S10R)-345667-hexakis(chloranyl)pentacyclo[6.3.0.024.037.059]undecane-10-carbaldehyde","(1R2R3R4S5S7R8R9S10R)-345667-hexachloropentacyclo[6.3.0.024.037.059]undecane-10-carbaldehyde","InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(1412(817)18)11(16)7(4)10(811)15/h2-7H1H2/t3-4+5-6+7-8-9+10+11-/m0/s1","HCTWZIFNBBCVGM-NJBRYOEGSA-N","C12H8Cl6O",380.9,"C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O","https://pubchem.ncbi.nlm.nih.gov/compound/139595200","Train"
"Row379",0,0,0,0,1,0,0,0,0,0,0,7,1,12,0.631579,1,6,23,21,0,0,0,0,13,0,4,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,304.349,7.60873,40,19,40,19,1,0,0,212.877,64.5327,1.61332,4,0.00260417,11.9013,1.74046,1.87083,24,83.223,81.8947,0.280519,25.6194,0.640486,38.9333,0.973333,39.3522,0.983806,49.672,1.2418,27.5357,0.688393,86,231.332,146,8,441.371,41.6667,3041,4375.14,2785,5482.56,19.1843,99.2371,778,4.54971,57.3842,36.8316,694.333,0,1345,18.4158,3.30332,970,3902,26.3869,143.079,1522,468.313,466.486,730.046,621.258,602.95,619,963.057,2.42303,2.23065,2.23335,1.89449,1.98011,2.00084,1.97013,2.49406,5.17845,5.52494,23.5662,104.448,41.7932,2.19964,14.14,9.13147,7.51689,5.59292,4.07701,3.3097,0.74421,0.480604,0.313204,0.207145,0.131516,0.091936,13.3372,9.04506,6.35353,4.3593,3.04231,2.04946,0.701958,0.476056,0.26473,0.161455,0.098139,0.0569296,13.7376,8.23946,6.3501,4.48367,3.04993,2.42869,1.42817,70.3575,3.06702,120.626,49.9557,16.6123,8.67425,6.02578,7.58418,314,163,8.57895,1.34626,15.6565,56,492,63,0.541729,0.303359,0.155775,0.0953758,0.833333,2,0.44715,2.5306,3.22802,7.19373,551.992,5596.72,3.61635,4.21124,1.96981,4.65199,3.08492,1.99367,43.0246,0.374969,0.577405,1.05371,1.61332,64.5327,0.303145,3.70861,0.29551,2.32822,93.1287,0.437476,2.99371,0.426458,3.91531,156.612,0.735694,1.40662,0.717165,4.01531,160.612,0.754484,1.30662,0.735482,4.01531,160.612,0.754484,1.30662,0.735482,4.01531,160.612,0.754484,1.30662,0.735482,2.32398,1.79176,52.655,52.4684,80.6994,105.585,69.1522,67.1536,68.9505,2.225,2.2347,-0.362573,-4.07089,0.882128,1.07242,0.904675,104.302,103.946,161.761,215.657,137.422,133.235,136.996,0,0,62.7664,0,0,0,0,0,0,0,0,0,62.7664,0,0,0,0,0,0,0,24,27,31,36,31,32,29,20,16,51.25,77.875,122.063,111.125,135.125,145,91.125,77.625,292,933.563,3.19713,7.23392,37.1811,19.1358,19.2601,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,43,94,218,489,1145,2027,19,38,0,134,0,572,34.8375,41.4422,41.8722,40.3889,36.2617,30.2313,29.387,20.7345,25.2986,33.8711,35.5359,34.5484,34.0957,34.0356,33.9417,31.5018,40.896,75.1021,80.8903,84.3759,80.2775,84.9841,76.4744,83.0777,34.0462,46.3462,47.2505,41.7626,38.2501,40.4858,42.3051,39.7366,0.467435,0.573091,0.442562,0.245745,0.0684889,0.421568,0.14174,0.429416,0.495458,0.284786,0.261475,0.28501,0.452427,0.733452,0.786158,0.832115,0.641988,0.470778,0.397475,0.445796,0.476378,0.918882,1.0363,0.975083,0.810463,0.64997,0.672339,0.655273,0.545982,0.675524,0.769934,0.639,0.870545,0.724145,0.870611,0.739827,0.309959,0.0441864,0.675936,0.57762,0.340893,0.317394,0.735,0.755032,1.01483,0.44418,0.466069,1.07632,0.451547,0.536896,0.865282,0.98449,1.11981,0.802623,1.03048,1.75041,1.28198,0.694036,1.00373,0.911195,1.1252,0.659099,2.65763,1.67405,4.5,1.77778,1.125,0.942222,0.319444,0.324082,0.211806,0.11489,0.07125,0.0330579,0.25,0.0987655,0.0625,0.0523457,0.0177469,0.0180045,0.011767,0.0063828,0.00395833,0.00183655,0.523307,16.0022,15.0106,8.00407,8.00392,8.0039,7.99263,6.30197,6.15052,24.4371,24.4342,20.8825,20.7318,20.7275,20.7272,20.7261,20.5794,3.5221,3.46915,3.4689,3.46497,2.79763,2.71567,2.61905,2.618,1.07495,1.05745,0.92299,0.922668,0.645807,0.638485,0.618654,0.416113,16.1991,15.6584,8.76917,8.49551,8.37425,8.04548,7.62877,7.22474,24.9367,24.9258,22.9797,22.03,22.0267,21.8042,21.7557,20.6632,5.36845,5.04183,4.37406,4.3451,4.05551,3.69474,3.55125,3.46666,4.17848,3.64077,3.37556,2.63727,2.60674,2.56801,2.43732,1.55145,3,4,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,2,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,2,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4.52356,-0.672495,0.315789,2.52882,"7292-16-2","PROPAPHOS","Propaphos","4-(methylsulfanyl)phenyl dipropyl phosphate","CSc1ccc(cc1)OP(=O)(OCCC)OCCC",-6.0458,23717,"(4-methylsulfanylphenyl) dipropyl phosphate","phosphoric acid [4-(methylthio)phenyl] dipropyl ester","(4-methylsulfanylphenyl) dipropyl phosphate","(4-methylsulfanylphenyl) dipropyl phosphate","(4-methylsulfanylphenyl) dipropyl phosphate","phosphoric acid [4-(methylthio)phenyl] dipropyl ester","InChI=1S/C13H21O4PS/c1-4-10-15-18(1416-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H4-510-11H21-3H3","PWYIUEFFPNVCMW-UHFFFAOYSA-N","C13H21O4PS",304.34,"CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC","https://pubchem.ncbi.nlm.nih.gov/compound/23717","Train"
"Row380",0,0,0,0,1,0,0,0,0,0,0,6,1,10,0.625,0,6,19,19,0,0,0,0,10,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,241.361,6.89604,35,16,35,16,1,0,0,179.525,53.9854,1.54244,5,0.00801875,9.65194,1.65517,1.82804,19,64.3967,57.25,0.276637,21.6596,0.618844,33.6863,0.962465,34.247,0.978485,43.104,1.23154,20.609,0.588829,74,178.024,130,8,312.063,34.5,1788,2534.95,1586,2972.33,16.0785,130.748,458,3.81667,45.3762,30.4111,395.5,0,665.5,15.2056,2.49064,678,2617,18.464,86.0436,1096,329.366,329.463,423.58,350.08,348.762,344.466,406.221,2.46923,2.53699,2.5367,2.26918,2.49152,2.49466,2.5076,2.61275,1.63318,1.42065,12.4045,89.6962,32.3148,2.01968,12.1294,7.50724,6.97253,4.18683,3.75446,2.60203,0.758087,0.469202,0.332025,0.19031,0.129464,0.0813135,11.2211,6.56551,4.8408,2.18074,1.4488,0.86499,0.701318,0.410344,0.230514,0.0991245,0.0499585,0.0270309,11.8937,7.13545,6.644,3.88326,3.48621,2.35418,1.23103,52.6614,2.709,96.0598,34.0258,13.3641,6.13732,4.79481,5.12622,196,103,6.4375,0.992188,11,42,244,32,0.5625,0.275,0.158813,0.0898365,0.6,2,0.5,1.97722,2.87791,6.70915,345.349,3072.79,3,3.96735,1.95443,4.25705,2.75412,1.90373,34.2677,0.44172,0.660821,1.29435,1.54244,53.9854,0.300712,3.58684,0.293914,2.3691,82.9186,0.461878,2.76018,0.451436,3.19287,111.75,0.622479,1.93641,0.608406,3.19287,111.75,0.622479,1.93641,0.608406,3.19287,111.75,0.622479,1.93641,0.608406,3.19287,111.75,0.622479,1.93641,0.608406,2.31548,1.79176,43.6237,43.6362,55.6789,53.0407,46.3659,46.1628,45.6813,1.33929,1.33774,-0.428316,-0.325065,0.817549,0.856412,0.903749,86.5758,86.6027,111.786,106.811,92.2558,91.8015,90.856,0,0,45.9238,0,0,0,0,0,0,0,0,0,45.9238,0,0,0,0,0,0,0,21,22,29,32,34,28,23,8,4,46.75,82.875,127.688,142.875,134.438,125.438,40.5,20.25,233,787.313,3.37902,6.25014,31.1334,16.1273,16.3173,12,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,37,80,188,416,984,1737,16,32,0,116,0,488,22.6228,31.0616,27.9256,31.2804,25.5294,27.0843,14.2683,7.49068,20.4661,27.5286,29.6111,28.491,27.4966,28.0844,25.322,20.4192,36.1338,62.2143,71.2099,75.8405,60.8871,60.2949,66.8017,58.0271,29.6667,40.5835,43.3263,42.1125,39.6818,41.9407,35.0968,21.0119,-0.069279,0.126208,-0.00391306,-0.262444,0.247686,0.253934,0.287592,0.287592,0.294985,0.511882,0.0366456,0.114666,0.206994,0.53296,1.92032,2.87722,0.524522,0.539086,0.287911,0.30424,0.574574,0.800867,1.96449,2.60155,0.665994,0.717586,0.594562,0.822228,0.682992,1.10361,0.660251,0.753047,0.576123,0.385966,0.571696,0.571049,0.578152,0.951892,0.0242989,0,0.273049,0.370029,0.671548,1.11388,1.04462,1.27829,0.3315,0,0.585677,0.450846,1.07028,1.50923,1.77776,1.94778,0.676274,0,2.38578,1.73579,2.16813,2.92673,1.52421,2.55969,0,0,5,0.666667,1.4375,0.693333,0.6875,0.404898,0.125,0,0,0,0.333333,0.0444445,0.0958333,0.0462222,0.0458333,0.0269932,0.00833333,0,0,0,0.600993,16.0022,7.09404,7.03361,7.02513,7.00735,7.00518,6.15298,6.14784,24.4347,20.7398,20.7336,20.6001,20.5849,20.5825,20.5785,20.5785,3.09481,2.99738,2.9837,2.94764,2.94316,2.72888,2.61401,2.61031,1.05768,0.914153,0.914008,-0.00558283,-0.00654394,-0.0194494,-0.0264413,-0.0641768,16.1994,9.15843,8.39647,8.08869,7.71232,7.65547,6.70449,6.66867,24.9102,22.0941,22.0841,21.6202,21.0315,20.8207,20.5795,20.5795,5.38586,4.5939,4.47558,4.09338,3.91773,3.40996,2.8178,2.79876,3.97211,3.24837,2.80629,2.62565,2.2679,2.04471,1.92953,1.30551,5,0,2,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,4,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,4.24793,-0.611626,0.375,0.0371971,"7287-19-6","PROMETRYNE","Prometryn","6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine","CSc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1",-5.9066,4929,"N2N4-diisopropyl-6-methylsulfanyl-135-triazine-24-diamine","6-(methylthio)-N2N4-di(propan-2-yl)-135-triazine-24-diamine","6-methylsulfanyl-2-<I>N</I>4-<I>N</I>-di(propan-2-yl)-135-triazine-24-diamine","6-methylsulfanyl-2-N4-N-di(propan-2-yl)-135-triazine-24-diamine","6-methylsulfanyl-N2N4-di(propan-2-yl)-135-triazine-24-diamine","isopropyl-[4-(isopropylamino)-6-(methylthio)-s-triazin-2-yl]amine","InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H1-5H3(H21112131415)","AAEVYOVXGOFMJO-UHFFFAOYSA-N","C10H19N5S",241.36,"CC(C)NC1=NC(=NC(=N1)SC)NC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/4929","Train"
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"Row397",0,0,0,0,0,0,0,0,0,0,0,3,0,12,0.8,3,0,18,12,0,0,0,0,3,1,9,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,299.052,10.6804,28,16,27,15,0,0,0,134.606,53.5473,1.9124,7,0.0255155,7.33694,1.38129,1.58179,15,63.9625,55.5,0.263787,17.973,0.641891,29.6784,1.05994,30.2227,1.07938,36.848,1.316,12.3947,0.442669,78,295.926,168,10,664.223,40.5,1614,3883.26,1311,7189.04,15.8776,1358.12,444,3.7,45.35,30.0857,444,-24.8895,612,15.0429,2.31384,444,1224,30.0857,120,444,234.875,232.196,435.302,404.177,396.75,407.701,427.525,4.52574,2.9497,2.95818,2.22168,2.29893,2.33259,2.26604,3.24794,6.15299,3.7111,54.6205,19.0977,64.4352,4.0272,13.1987,6.78541,9.16038,2.70314,2.81458,1.29904,0.824917,0.45236,0.381682,0.18021,0.134028,0.0721688,10.5015,9.0379,7.92577,3.45804,3.55229,3.1459,0.656343,0.602527,0.33024,0.230536,0.169157,0.174772,12.6987,4.93185,6.39559,1.8021,1.82828,0.57735,1.80758,70.8478,2.44631,92.8206,30.0839,16.039,5.12928,11.3626,5.14177,147,84,5.25,0.84375,9.5625,36,312,28,0.624554,0.193113,0.101759,0.0548672,1,2,0.5,1.62256,2.54918,6.73347,305.902,2989.66,1.62256,3.97445,1.7641,4.16881,2.31129,1.91035,60.0343,0.818896,1.20631,2.48479,1.9124,53.5473,0.397808,2.89495,0.389738,2.63614,73.8119,0.548356,2.17121,0.537232,2.63614,73.8119,0.548356,2.17121,0.537232,2.63614,73.8119,0.548356,2.17121,0.537232,2.63614,73.8119,0.548356,2.17121,0.537232,2.63614,73.8119,0.548356,2.17121,0.537232,2.30278,0.0000000000000019984,29.7967,29.4473,56.0067,55.4576,52.0561,51.0521,52.5364,4.19286,4.22256,-0.995898,-10.8773,1.99652,2.30159,2.11632,57.9035,57.2516,113.009,121.793,102.116,99.8026,102.957,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,15,21,18,27,0,0,0,0,18,27,24,48,0,0,0,0,136,184,1.35294,0.541223,29.4834,16.3118,16.3118,0,27,0,0,0,0,0,0,162,0,90,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,39,78,201,411,1056,1816,16,30,0,126,0,564,43.3238,43.1841,34.3167,47.3008,66.8612,50.6729,4.02433,0.0845142,17.0904,23.7116,25.8716,27.0434,28.5444,21.7744,9.0507,1.48447,30.6789,55.4742,76.3382,67.5946,80.4352,83.7868,47.1625,10.4957,18.2433,24.2129,26.3438,28.4353,26.2435,17.9232,7.31565,1.57933,0.00586461,-0.257876,0.777215,0.465657,-0.164385,0.007249,0,0,-0.140393,1.0854,-0.0875816,1.18867,-0.170765,0.722606,0,0,0.716059,0.895808,0.75161,0.957435,0.498042,0.280818,0,0,0.883802,0.306129,0.388793,0.757186,1.21146,0.357327,0,0,1.51898,0.327868,1.00534,0.0524421,1.72454,0.00374005,0,0,0.708491,0.695959,0.363899,1.28158,0.210713,0.137872,0,0,1.60291,0.403339,1.50255,0.550036,1.06892,0.274019,0,0,3.12723,1.51348,1.19224,0.75604,3.46452,0.0714688,0,0,9,1.33333,1.875,0.72,1.5,0,0,0,0,0,0.6,0.0888889,0.125,0.048,0.1,0,0,0,0,0,0.961889,15.0132,15.0097,15.0097,8.00148,7.999,7.999,7.999,7.999,24.4409,24.4375,24.4375,20.5848,20.576,20.576,15.5925,14.7127,3.51954,3.5093,3.5093,3.45974,3.459,3.459,3.459,3.459,0.663,0.645472,0.641618,0.641618,0.418634,0.415751,0.415751,-0.0266297,15.6318,15.6282,15.6282,8.28549,8,8,8,8,25.0561,25.0404,25.0404,20.905,20.3697,20.3697,15.0512,14.7102,5.19008,5.05488,5.05488,4.29394,3.46,3.46,3.46,3.46,3.51764,3.38656,3.38656,2.05891,1.59697,1.1926,1.1926,0.972647,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,4.67723,0,-5.84563,"6419-19-8","(Nitrilotris(methylene))triphosphonic acid","Aminotrimethylene phosphonic acid","(nitrilotrimethanediyl)tris(phosphonic acid)","OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O",-11.1637,16698,"[bis(phosphonomethyl)amino]methylphosphonic acid","[bis(phosphonomethyl)amino]methylphosphonic acid","[bis(phosphonomethyl)amino]methylphosphonic acid","[bis(phosphonomethyl)amino]methylphosphonic acid","[bis(phosphonomethyl)amino]methylphosphonic acid","[bis(phosphonomethyl)amino]methylphosphonic acid","InChI=1S/C3H12NO9P3/c5-14(67)1-4(2-15(89)10)3-16(1112)13/h1-3H2(H2567)(H28910)(H2111213)","YDONNITUKPKTIG-UHFFFAOYSA-N","C3H12NO9P3",299.05,"C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O","https://pubchem.ncbi.nlm.nih.gov/compound/16698","Train"
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"Row509",0,0,0,1,0,0,0,0,0,0,0,5,1,7,0.583333,0,5,14.5,6,0,0,0,0,5,2,1,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,248.54,13.8078,18,12,18,12,1,0,3,75.0586,41.1843,2.28802,4,0.0294628,7.04925,1.61798,1.79937,13,42.0412,34,0.30567,13.8007,0.766704,18.8353,1.04641,18.7328,1.04071,22.488,1.24933,17.7453,0.98585,58,140.877,110,8,217.091,27,816,1169.38,693,1223.88,12.1053,40.3733,204,3.09091,29.8786,21.631,175.4,0,254.5,10.8155,2.37818,292,922,13.3976,48.5798,470,131.269,130.87,185.443,151.184,147.743,151.584,217,2.35227,3.53637,3.53918,3.00518,3.27873,3.31287,3.26726,3.77673,1.86613,1.92308,10.2446,47.7371,22.1759,1.84799,9.19023,5.53702,5.5307,3.4629,2.53196,1.58122,0.765853,0.461419,0.325335,0.192383,0.126598,0.0832223,9.91146,5.71599,5.48859,2.66314,2.32353,1.32206,0.825955,0.476333,0.322858,0.147952,0.116176,0.0695821,7.95453,4.73427,4.02379,2.62326,1.76614,1.02974,1.429,47.784,2.29295,63.7778,31.5098,10.4703,4.06563,2.9971,3.54737,127,67,5.58333,1.08333,6.5,25,108,26,0.584028,0.301791,0.142104,0.0730363,0.75,2,0.597494,1.95915,2.60605,5.83681,171.999,1190.71,3.02206,3.55118,1.95915,3.77914,2.51952,1.71617,21.979,0.49043,0.717653,1.4637,2.28802,41.1843,0.548696,1.88191,0.52507,3.03856,54.6941,0.728685,1.13136,0.697309,3.53049,63.5489,0.846656,0.639432,0.810201,3.53049,63.5489,0.846656,0.639432,0.810201,3.53049,63.5489,0.846656,0.639432,0.810201,3.53049,63.5489,0.846656,0.639432,0.810201,2.35307,1.60944,23.204,23.1345,32.5956,39.0862,26.5237,25.9126,26.6082,3.10189,3.14323,-0.1707,0.501679,1.17183,1.4124,0.982283,44.1799,44.0005,65.3618,78.1981,51.8756,50.4128,52.234,0,25.7595,0,0,0,0,0,0,0,0,0,25.7595,0,0,0,0,0,0,0,0,17,18,20,19,18,9,3,0,0,38.875,62.0625,64.125,69.75,30.375,10.125,0,0,128,327.063,2.55518,2.24452,23.0964,12.1702,12.4121,0,3,0,0,0,18,0,0,0,0,0,0,15,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,29,64,154,350,839,1460,12,24,0,92,10,408,23.4436,54.9271,32.8818,40.8907,17.1317,10.5893,10.593,2.22938,13.239,19.2573,14.4193,14.7019,10.1363,7.20206,6.62978,3.45308,20.3818,36.0048,32.2572,23.0335,25.6159,15.612,14.241,11.1772,23.2613,42.7912,26.717,38.4479,16.1013,11.1148,12.3515,7.10391,-0.224947,0.325548,-0.63039,0.845731,-0.263286,0.0153962,0.0204473,0,0.454135,0.0717728,0.135483,0.32104,0.027770799999999998,0.281785,0.684656,0,0.441148,0.17103,0.311908,0.651653,0.253049,1.00541,1.3864,0,-0.082859,0.514023,-0.0037272,0.701691,0.156245,0.0184914,0.174393,0,0.983127,0.771881,1.31132,0.86761,0.908403,1.64585,1.98162,0,0.447316,0.563292,0.555771,0.864871,1.4559,1.31621,2.18641,0,0.319065,0.500246,0.707324,1.1955,2.18536,2.69638,4.41139,0,1.44492,1.09785,2.45149,0.710971,1.19176,0.891861,1.18915,0,4,1.55556,0.75,0.74,0.246667,0.122449,0,0,0,0,0.363636,0.141414,0.0681818,0.0672727,0.0224242,0.0111317,0,0,0,0,0.674061,17.0053,16.999,16.999,16.0047,8.01004,7.05601,7.00599,6.10749,24.4374,22.4706,22.4483,22.4483,20.6907,20.6746,20.5797,20.474,3.48092,3.32538,3.279,3.279,3.07275,2.96949,2.68854,2.57447,1.44211,1.39333,1.18314,1.01202,0.967922,0.626901,-0.0119461,-0.0414696,17.2684,17,17,16.3139,8.91028,8.41471,7.35438,6.71521,24.9643,23.5883,22.4493,22.4493,21.6638,21.3839,20.6378,19.6598,5.40974,4.79031,4.33823,3.5832,3.3664,3.28,3.28,2.7381,4.24176,3.69669,2.51183,2.34006,2.315,2.315,1.77929,1.60462,1,1,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.85798,-0.403664,0.416667,0.840831,"2593-15-9","ETRIDAZOLE","Etridiazole","5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole","CCOc1[n]c([n][s]1)C(Cl)(Cl)Cl",-4,17432,"5-ethoxy-3-(trichloromethyl)-124-thiadiazole","5-ethoxy-3-(trichloromethyl)-124-thiadiazole","5-ethoxy-3-(trichloromethyl)-124-thiadiazole","5-ethoxy-3-(trichloromethyl)-124-thiadiazole","5-ethoxy-3-(trichloromethyl)-124-thiadiazole","5-ethoxy-3-(trichloromethyl)-124-thiadiazole","InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(67)8/h2H21H3","KQTVWCSONPJJPE-UHFFFAOYSA-N","C5H5Cl3N2OS",247.5,"CCOC1=NC(=NS1)C(Cl)(Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/17432","Train"
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"Row679",0,1,0,3,0,0,0,0,0,0,0,1,10,7,0.333333,1,0,22,5,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,389.322,16.9271,23,18,26,21,4,0,7,104.042,39.5615,1.72007,13,0.00189004,12.5423,1.70079,2.00731,44,70.4492,51,0.187446,20.1094,0.874321,24.5765,1.06854,24.0121,1.04401,28.152,1.224,28.266,1.22896,116,165.235,368,25,452.918,39.3333,2106,2419.35,2111,2681.22,16.5113,389.672,459,3,65.6167,44.919,332.869,44.569,526,22.4595,1.01016,1386,7374,10.4545,55.0732,7353,372.139,370.518,449.654,424.435,417.756,432.817,406.427,1.92127,3.94413,3.94892,3.66485,3.77605,3.80043,3.74736,3.98157,0.558315,2.55173,6.97569,76.2131,26.6698,1.48165,13.2486,8.20325,9.24183,9.36927,7.56353,5.80246,0.736031,0.390631,0.231046,0.141959,0.0779745,0.0453317,13.7323,8.02176,8.9668,9.21621,7.14226,5.32795,0.762903,0.381988,0.22417,0.13964,0.0736315,0.0416246,10.9152,6.95923,7.44226,6.92534,5.66654,4.24415,1.14597,70.5623,2.7055,165.239,32.1879,13.3702,3.36964,1.14174,2.50292,206,93,5.16667,0.648148,8.22222,37,252,30,0.667268,0.44265,0.228742,0.112924,0.5,2,0.463325,1.54198,2.38422,7.11244,364.786,3264.61,3.35021,4.14455,1.78822,4.08304,2.33668,1.98837,21.2205,0.338511,0.462062,1.21348,1.72007,39.5615,0.380246,2.8035,0.361747,2.36592,54.4163,0.523023,2.15764,0.497577,3.91487,90.0419,0.865439,0.608696,0.823335,4.17574,96.0419,0.923108,0.347826,0.878199,4.34965,100.042,0.961554,0.173913,0.914774,4.43661,102.042,0.980777,0.0869565,0.933062,2.84652,5.63121,42.4219,42.2385,51.6721,47.2001,48.534,47.7279,49.5382,4.77941,4.87773,0.0815787,2.7014,1.60999,2.01479,1.10197,81.8601,81.4346,104.405,92.8408,96.9036,94.9401,99.4499,0,64.0229,0,0,0,0,0,0,0,0,0,64.0229,29.5589,31.2495,38.2754,0,0,0,0,0,40,66,97,128,147,158,162,142,94,76,118,164,195,224,244,227,162,1120,1582,1.4125,5.20927,36.1372,18.0276,18.4776,0,0,0,0,0,0,0,0,0,0,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,79,0,0,0,0,0,21,61,171,487,1383,3937,6078,18,42,6,202,80,1200,35.7453,78.0813,154.134,130.86,75.9619,14.1303,0,0,22.8242,43.1804,56.7976,42.798,22.5924,4.27176,0,0,28.7733,58.8967,88.9991,75.0274,44.7698,11.0751,0,0,32.8777,68.7839,116.249,95.1876,52.7774,10.8276,0,0,-0.0278639,-0.0433565,0.146058,0.348858,0.289037,-0.683678,0,0,0.841831,0.472577,0.186922,0.313564,0.338339,0.382997,0,0,0.792091,0.721955,0.606728,0.726131,0.572681,0.0230733,0,0,-0.12382,-0.127392,0.0805756,0.419571,0.372968,0.232913,0,0,0.769472,0.98701,1.30724,1.10663,1.05695,1.42207,0,0,0.391922,0.410768,0.423884,0.389543,0.404797,0.738998,0,0,0.441385,0.776373,0.893744,0.85487,0.639726,0.180702,0,0,0.660215,0.86132,1.19651,1.16134,1.22645,2.8559,0,0,6,5.88889,5.26917,1.72889,0.719167,0.331667,0,0,0,0,0.352941,0.346405,0.309951,0.101699,0.0423039,0.0195098,0,0,0,0,1.17281,17.0076,17.0008,17.0001,17.0001,17.0001,17.0001,16.999,8.01051,22.4663,22.458,22.4549,22.4548,22.4545,22.4539,22.4483,20.8554,3.48236,3.31545,3.30135,3.2946,3.29427,3.29269,3.29021,3.279,1.2017,1.13488,1.10774,1.02346,0.914145,0.872018,0.859527,0.625081,17.1849,17.1086,17.0952,17.0917,17.0858,17.077,17,9.16486,23.8406,23.2303,23.1624,23.0404,22.815,22.7004,22.4493,22.3898,5.50193,5.1167,4.4989,4.36443,4.12078,3.88114,3.61371,3.41677,4.23238,3.5732,3.38127,3.16562,2.79795,2.75137,2.62645,2.315,0,0,0,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,2,0,0,1,0,0,2,0,0,0,0,3,0,0,2,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.545354,0,5.1261,"1024-57-3","HEPTACHLOR EPOXIDE","Heptachlor epoxide","2,3,4,5,6,7,7-heptachloro-1b,2,5,5a,6,6a-hexahydro-1aH-2,5-methanoindeno[1,2-b]oxirene","ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl",-4.71,13930,"1689101111-heptachloro-4-oxatetracyclo[6.2.1.027.035]undec-9-ene","1689101111-heptachloro-4-oxatetracyclo[6.2.1.027.035]undec-9-ene","1689101111-heptachloro-4-oxatetracyclo[6.2.1.0<SUP>27</SUP>.0<SUP>35</SUP>]undec-9-ene","1689101111-heptachloro-4-oxatetracyclo[6.2.1.027.035]undec-9-ene","1689101111-heptakis(chloranyl)-4-oxatetracyclo[6.2.1.027.035]undec-9-ene","1689101111-heptachloro-4-oxatetracyclo[6.2.1.027.035]undec-9-ene","InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(114)10(916)17/h1-5H","ZXFXBSWRVIQKOD-UHFFFAOYSA-N","C10H5Cl7O",389.3,"C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13930","Train"
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"Row706",0,0,0,0,0,0,0,0,0,0,0,1,0,10,0.909091,1,0,12,15,0,0,0,0,6,0,3,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,230.287,8.52916,27,12,26,11,0,0,0,128.382,47.5139,1.75978,2,0.0441942,6.23832,1.54839,1.68179,13,43.6744,39,0.353391,16.9814,0.628939,26.4039,0.977923,26.4939,0.981257,33.632,1.24563,18.7613,0.694862,48,123.356,68,3,189.582,26.6667,852,1183.37,683,1163.19,12.6344,45.2438,234,3.54545,27.4476,19.3865,234,-17.685,330.5,9.69325,3.51927,234,661,19.3865,66,234,110.6,110.014,225.128,221.375,210.646,227.233,193.707,3.44539,2.80822,2.81409,2.11376,2.15404,2.20253,2.11857,3.10068,4.0127,4.71117,16.1384,27.3067,26.108,2.17567,9.44975,5.68198,4.32843,3.34099,1.58211,0.816942,0.787479,0.516544,0.332956,0.256999,0.17579,0.116706,10.1372,7.90801,7.64376,6.27606,4.14809,3.14504,0.844766,0.71891,0.587982,0.482774,0.460899,0.449291,8.81168,4.58319,2.64038,1.88725,0.795751,0.305283,2.15673,53.0039,2.30693,53.6378,26.7549,12.7273,7.16155,5.9402,7.59558,137,78,6.5,1.08333,7.16667,28,132,30,0.531548,0.307383,0.109001,0.0418434,1,2,0.597494,2.18872,2.83886,5.81739,187.365,1361.27,3.08496,3.54999,1.18872,3.60985,2.72515,1.70814,37.1903,0.689161,1.05906,1.8929,1.75978,47.5139,0.370098,2.99511,0.370098,2.08403,56.2688,0.438292,2.67086,0.438292,3.28176,88.6075,0.690187,1.47313,0.690187,3.63397,98.1173,0.764261,1.12091,0.764261,3.63397,98.1173,0.764261,1.12091,0.764261,3.63397,98.1173,0.764261,1.12091,0.764261,2.21521,0.00000000000000266454,19.7321,19.638,39.2799,35.1703,38.4497,36.6157,39.4334,2.6,2.61083,-0.188597,-2.34423,0.635035,0.85772,0.59437,38.7169,38.5555,78.7485,73.7134,76.2643,72.3737,78.2724,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,13,9,7,6,5,2,0,0,16,10,8,7,6,2,0,0,78,89,1.14103,0.12403,22.4184,12.3256,12.3256,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,3,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,50,110,234,520,961,12,22,0,74,0,304,31.1204,35.5901,30.0739,22.1222,20.8675,14.0482,8.74477,3.8453,16.2212,20.8641,20.8804,20.2663,17.8863,14.6504,10.8949,7.77986,26.6775,50.0828,42.074,53.3966,46.7379,44.8555,33.0551,23.1428,23.6532,31.8023,34.9503,27.0719,23.2027,20.0638,14.1895,7.45673,0.305022,0.103835,0.508022,0.28906,-0.0620437,0.224628,-0.00388078,0.0793282,0.351523,0.0923061,0.412881,0.999254,0.520446,0.127165,0.956938,2.73287,0.537679,0.483139,0.522552,0.990822,0.750127,0.506486,0.782847,2.3197,0.864302,0.716892,0.631145,0.620653,0.751045,0.574842,0.260234,0.252713,0.980059,1.26013,0.44412,0.247563,1.26102,0.921176,0.00642404,0,0.582439,0.354461,1.14193,0.490058,0.341819,1.06928,1.39286,0,0.790552,1.03009,1.43796,0.520116,0.73,1.89114,1.44655,0,1.78693,2.70892,0.872194,0.875441,3.65544,1.67997,0.164242,0,3,1.33333,0.5,0.24,0.166667,0.122449,0.0625,0,0,0,0.272727,0.121212,0.0454545,0.0218182,0.0151515,0.0111317,0.00568182,0,0,0,0.493177,16.0111,16.0019,14.9992,8.00496,8.00492,7.99304,6.10972,6.09879,24.5336,24.4342,24.3336,20.6882,20.6768,20.5825,20.5805,20.4772,3.51426,3.47086,3.46678,2.75188,2.71386,2.56469,2.50337,2.45913,1.15855,1.09107,1.09077,0.95986,0.95085,0.635226,0.620235,0.417458,16.8241,16.198,14.8195,8.41421,8.28889,7.62025,6.97974,6.85926,25.7177,24.9158,23.8173,21.5211,21.1919,20.7452,20.732,19.5344,5.21311,4.32878,4.08081,3.858,3.7041,3.03728,2.27425,1.98297,4.11989,3.80601,2.7555,1.94404,1.8838,1.56593,1.30419,1.25048,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3.58496,-0.484397,0,0.131545,"919-86-8","DEMETON-S-METHYL","Demeton-S-methyl","S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate","CCSCCSP(=O)(OC)OC",-3.5229,13526,"1-dimethoxyphosphorylsulfanyl-2-ethylsulfanyl-ethane","1-(dimethoxyphosphorylthio)-2-(ethylthio)ethane","1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane","1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane","1-dimethoxyphosphorylsulfanyl-2-ethylsulfanyl-ethane","1-(dimethoxyphosphorylthio)-2-(ethylthio)ethane","InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(78-2)9-3/h4-6H21-3H3","WEBQKRLKWNIYKK-UHFFFAOYSA-N","C6H15O3PS2",230.3,"CCSCCSP(=O)(OC)OC","https://pubchem.ncbi.nlm.nih.gov/compound/13526","Train"
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"Row750",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,5,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222.935,15.9239,14,9,14,9,1,0,2,53.303,24.1836,1.7274,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,11.2291,0.802076,13.9059,0.993277,13.7085,0.979179,16.716,1.194,13.9586,0.997046,40,71.2099,58,5,95,17.9167,375,506.543,315,514.988,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,41.3556,40.8358,66.8923,72.266,65.595,72.5647,49.4346,2.22836,4.52431,4.53881,3.96672,3.85901,3.99271,3.8621,4.04821,0.347654,0.239198,1.64869,25.2498,15.6914,1.74348,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,6.23189,3.50867,2.80764,1.5555,0.889475,0.508576,0.692432,0.389852,0.25524,0.129625,0.0741229,0.0423814,6.02357,3.91963,3.09913,2.27837,1.57861,1.09331,1.16956,52.2665,2.04791,39.8639,11.0195,7.45759,3.50211,2.20789,2.90193,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.22439,3.53049,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.7274,24.1836,0.4537,2.07996,0.422609,2.00598,28.0837,0.526869,1.80138,0.490764,2.35275,32.9384,0.617948,1.45461,0.575601,2.89629,40.5481,0.76071,0.911063,0.708579,3.09307,43.303,0.812393,0.714286,0.756721,3.09307,43.303,0.812393,0.714286,0.756721,2.19399,1.79176,9.40838,9.29783,15.3638,12.6708,16.6488,15.01,16.7423,2.1123,2.1621,0.138224,1.08078,0.216351,0.517618,0.0968519,19.1954,19.0431,30.5894,24.6513,33.0813,29.5023,33.3877,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,30.75,46.125,69.1875,35.4375,30.375,0,0,0,75,252.375,3.365,1.99999,17.5286,9.18514,9.53289,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,49.4801,33.9301,29.1963,20.5299,7.43172,0.495417,0,0,11.859,15.4664,14.8595,10.3469,4.41711,0.76735,0,0,14.4208,21.8201,25.127,21.3943,10.3308,2.48383,0,0,12.4784,25.2204,21.6038,17.3439,9.07256,1.57865,0,0,-0.487289,0.387479,0.253388,0.467617,0.74128,0,0,0,0.75514,0.631976,0.631847,0.457998,0.573045,0,0,0,0.923241,0.904197,0.963934,0.831559,0.731329,0,0,0,0.495261,-0.0111082,-0.126209,-0.167132,-0.119023,0,0,0,1.18801,1.2044,1.6256,1.76733,0.761091,0,0,0,0.151262,0.0822383,0.149311,0.183791,0.22644,0,0,0,0.323217,0.495461,0.669975,0.693295,0.554636,0,0,0,1.86515,0.671977,1.07844,1.43344,1.1571,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,33.0019,16.9995,16.999,6.30293,6.148,6.14788,5.85,5.84988,26.5294,22.4483,22.4444,20.8822,20.7275,20.7269,20.4295,20.429,3.31257,3.279,2.7795,2.64015,2.618,2.49139,2.32,2.30364,2.314,1.68602,1.5321,1.53,1.23459,1.232,1.08444,-0.0166568,33.1607,17,16.8767,8.44275,7.22474,7.21174,4.77526,4.76336,27.1155,23.0068,22.4493,22.0909,21.8042,21.6642,19.3548,19.3038,5.07528,4.45453,3.69474,3.62477,3.28,1.75168,1.24526,0.864668,3.90498,3.10827,2.60674,2.55099,2.315,1.38909,0.712158,0.380006,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.636162,0.666667,3.20967,"696-28-6","DICHLOROPHENYLARSINE","Dichlorophenylarsine","dichloro-phenylarsane","Cl[As](Cl)c1ccccc1",-0.9469,12762,"dichloro(phenyl)arsane","dichloro(phenyl)arsine","dichloro(phenyl)arsane","dichloro(phenyl)arsane","bis(chloranyl)-phenyl-arsane","dichloro(phenyl)arsine","InChI=1S/C6H5AsCl2/c8-7(9)6-4-2-1-3-5-6/h1-5H","UDHDFEGCOJAVRE-UHFFFAOYSA-N","C6H5AsCl2",222.93,"C1=CC=C(C=C1)[As](Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/12762","Train"
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"Row852",0,0,0,0,1,0,0,0,0,0,0,1,1,3,0.3,1,0,11,14,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142.2,5.92502,24,10,24,10,1,0,0,110.039,30.7361,1.28067,2,0.0416667,6.35611,1.76471,1.88818,9,32.0951,25.2,0.332592,14.3537,0.59807,23.1451,0.964379,23.4008,0.975034,29.712,1.238,14.4342,0.601425,44,118,64,5,166,22,526,864,456,1035,10.1627,11.6619,126,2.8,22.0833,16.6286,103.833,0,143.5,8.31429,2.29826,210,689,8.07778,30.1143,318,109.375,109.41,127.243,108.952,107.623,107.643,176.741,2.13128,2.97198,2.97165,2.79319,2.97586,2.98799,2.98781,3.35887,1.79917,3.48974,10.0839,41.5989,23,2.3,7.39734,4.78769,4.13358,2.52948,2.08951,1.45457,0.739734,0.478769,0.344465,0.21079,0.149251,0.103898,6.42938,3.96045,2.86945,1.88483,1.41769,0.979521,0.642938,0.396045,0.239121,0.157069,0.101264,0.0699657,7.39734,4.78769,4.13358,2.52948,2.08951,1.45457,1.18813,30.12,2.20322,45.7672,19.6096,7.74014,3.71937,2.85804,2.87884,92,48,4.8,0.84,4,18,72,14,0.545,0.263333,0.14581,0.0754994,1,2,0.664386,1.89546,2.42454,5.29584,109.104,667.276,2.72193,3.2972,1.35678,3.41638,2.41663,1.58431,16.6673,0.485572,0.709444,1.43499,1.28067,30.7361,0.27932,3.30429,0.275778,1.88027,45.1265,0.410095,2.70469,0.404894,2.72125,65.31,0.593517,1.86371,0.58599,3.2406,77.7744,0.706789,1.34436,0.697826,3.35539,80.5293,0.731825,1.22957,0.722544,3.47018,83.2842,0.75686,1.11479,0.747262,2.17533,1.79176,22.4843,22.4914,26.1104,36.3871,22.3991,22.1318,22.1359,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,44.4685,44.4842,52.4576,75.6359,44.2808,43.6914,43.7003,0,0,26.219,0,0,0,0,0,0,0,0,0,26.219,0,0,0,0,0,0,0,12,12,14,14,8,6,4,0,0,13,16,16,10,8,6,0,0,90,104,1.15556,0.157857,19.5351,10.1733,10.4505,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,22,46,102,216,479,885,10,20,0,68,0,272,12.171,16.3687,13.185,10.2904,7.60126,3.87076,0.727697,0.0422571,14.0685,20.4042,21.2221,16.5582,12.4703,8.42553,3.74589,0.742237,24.2955,46.2533,62.3061,50.0148,38.1255,29.3595,17.7919,5.24785,14.374,20.5473,21.4181,17.1077,12.4673,8.20926,3.70692,0.789665,0.69922,0.607755,0.779665,0.656475,0.566384,0.280986,0,0,0.673839,0.672975,0.555853,0.687029,0.904283,1.12958,0,0,0.814425,0.692344,0.693367,0.714658,0.872964,0.967644,0,0,0.893861,1.03226,0.929248,0.999898,1.02635,1.10711,0,0,0.0850353,0.0176113,0.0544819,0.0513209,0.0457082,0.0407004,0,0,0.246797,0.631034,0.564136,0.761984,0.690083,0.704343,0,0,0.440817,0.664815,0.76504,0.937464,0.824704,0.653917,0,0,1.01529,0.513636,0.615159,0.973536,1.037,1.13846,0,0,2,0.444445,0.4375,0.311111,0.118056,0.08,0,0,0,0,0.222222,0.0493827,0.0486111,0.0345679,0.0131173,0.00888889,0,0,0,0,0.37679,8.02878,8.00301,6.20204,6.09838,6.098,6.09447,5.9,5.89861,20.783,20.694,20.678,20.6775,20.4801,20.4795,20.474,20.3808,3.51553,3.46707,2.67084,2.568,2.56568,2.55274,2.37,2.36741,1.16821,1.162,1.03684,0.973461,0.964,0.870923,0.628125,0.411756,9.20735,8.41572,7.80561,7,6.83376,6.40518,5,4.93263,22.6046,21.8311,21.6093,21.5795,19.8488,19.6208,19.5795,18.6134,5.07902,4.51663,3.89204,3.47,3.05989,2.69179,1.47,1.3709,3.27079,2.9746,2.20521,2.064,1.24583,0.955689,0.878996,0.734501,1,0,0,0,5,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,5,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,2,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.768202,0,1.66807,"622-45-7","CYCLOHEXYL ACETATE","Cyclohexyl acetate","cyclohexyl acetate","CC(=O)OC1CCCCC1",1.0334,12146,"cyclohexyl acetate","acetic acid cyclohexyl ester","cyclohexyl acetate","cyclohexyl acetate","cyclohexyl ethanoate","acetic acid cyclohexyl ester","InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H2-6H21H3","YYLLIJHXUHJATK-UHFFFAOYSA-N","C8H14O2",142.2,"CC(=O)OC1CCCCC1","https://pubchem.ncbi.nlm.nih.gov/compound/12146","Train"
"Row853",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,10,0,0,0,0,8,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122.169,6.42995,19,9,19,9,1,0,0,80.7106,23.4913,1.23639,2,0.0589256,5.66296,1.74194,1.87614,9,26.614,19.5556,0.319142,12.232,0.643789,18.1647,0.956037,18.4211,0.969529,23.32,1.22737,14.0451,0.739216,40,98,60,5,150,19,373,632,311,778,8.83426,8,88,2.44444,19.15,14.8,67.6667,0,88,7.4,1.48651,164,500,5.80714,21.5048,247,66.7917,66.7971,69.5548,66.7263,66.5207,66.5238,76.7766,2.23165,4.00016,4.00006,3.94408,4.00138,4.00519,4.00513,4.10181,1.31079,2.94417,6.01685,32.2858,20.8333,2.31481,6.69023,4.3257,3.54605,2.62235,1.93052,1.33122,0.743359,0.480633,0.322368,0.218529,0.148501,0.102402,5.46372,3.10563,2.02345,1.31881,0.776386,0.450352,0.60708,0.34507,0.18395,0.109901,0.059722,0.0346424,6.69023,4.3257,3.54605,2.62235,1.93052,1.33122,1.03521,26.5315,2.04592,39.9485,18.5293,6.30404,2.64738,1.54232,1.85435,71,37,4.11111,0.592593,2.83951,15,41,12,0.548148,0.306582,0.15163,0.0743407,0.666667,2,0.704428,1.53049,2.14987,5.00473,77.3953,440.417,2.9477,3.14604,1.83659,3.50326,2.22512,1.51536,12.6072,0.49577,0.694427,1.5423,1.23639,23.4913,0.291056,3.01154,0.277252,2.22007,42.1813,0.522624,2.02786,0.497837,3.47135,65.9557,0.817188,0.776573,0.77843,3.89241,73.9557,0.916307,0.35552,0.872848,3.89241,73.9557,0.916307,0.35552,0.872848,3.89241,73.9557,0.916307,0.35552,0.872848,2.20012,1.79176,15.5249,15.5263,16.2248,18.1721,15.5088,15.4581,15.4589,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,30.7998,30.8033,32.568,37.4255,30.7588,30.6301,30.6321,0,0,22.0571,0,0,0,0,0,0,0,0,0,22.0571,0,0,0,0,0,0,0,11,12,13,13,7,3,0,0,0,32.25,50.625,74.8125,45.5625,20.25,0,0,0,77,265,3.44156,2.11979,17.5494,9.17677,9.53304,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,96,208,464,849,9,18,0,62,0,258,10.1991,13.035,11.5385,7.43376,3.74489,0.811312,0.0422571,0,12.1317,16.5519,16.6047,12.477,7.92671,3.50247,0.742237,0,19.1279,30.2637,37.1881,32.7527,26.3001,15.6035,5.24785,0,17.157,23.1638,22.1196,15.3698,9.24745,3.87127,0.789665,0,1.00011,0.882583,0.687454,0.30468,0.257143,0,0,0,0.425713,0.430118,0.554518,0.885182,1.72325,0,0,0,0.726703,0.697983,0.825164,0.972391,1.29342,0,0,0,0.835975,0.891685,0.941691,1.14369,1.38444,0,0,0,0.070827,0.076642,0.116619,0.146125,0.0748115,0,0,0,0.201331,0.260969,0.349671,0.719389,1.19328,0,0,0,0.571103,0.565729,0.890963,1.35101,1.50588,0,0,0,0.268513,0.475412,0.625093,0.76725,0.511667,0,0,0,2,0.666667,0.5,0.342222,0.0625,0,0,0,0,0,0.25,0.0833334,0.0625,0.0427778,0.0078125,0,0,0,0,0,0.446424,8.00612,6.30979,6.17674,6.14637,6.08884,5.90997,5.84864,5.82023,20.8907,20.757,20.728,20.6684,20.4895,20.43,20.4005,20.2739,3.47274,2.77822,2.6461,2.61437,2.55877,2.37992,2.31748,2.28971,1.53929,1.5327,1.25712,1.23696,1.15937,1.08407,0.937976,0.646104,8.82674,8.19297,7.4982,6.97671,6.73654,5.2457,4.7056,4.39271,23.1394,22.1662,21.8382,21.332,19.831,19.4097,19.0295,18.071,5.11838,4.2883,3.90686,3.25248,3.0593,1.71419,1.1508,0.844901,3.95821,2.94196,2.70251,1.91786,1.26491,0.926423,0.456823,0.433403,1,1,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.198853,0.666667,2.19267,"620-17-7","M-ETHYLPHENOL","3-Ethylphenol","3-ethylphenol","CCc1cccc(O)c1",-1.301,12101,"3-ethylphenol","3-ethylphenol","3-ethylphenol","3-ethylphenol","3-ethylphenol","3-ethylphenol","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-69H2H21H3","HMNKTRSOROOSPP-UHFFFAOYSA-N","C8H10O",122.16,"CCC1=CC(=CC=C1)O","https://pubchem.ncbi.nlm.nih.gov/compound/12101","Train"
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"Row856",0,0,0,0,1,0,0,0,0,0,0,8,1,5,0.384615,2,6,18,6,0,0,0,0,7,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182.137,9.58618,19,13,19,13,1,0,0,80.7106,35.5494,1.87102,5,0.0226805,7.5725,1.59184,1.79051,17,46.6769,36.9231,0.272869,13.4854,0.70976,19.9412,1.04954,20.583,1.08332,24.832,1.30695,13.0827,0.688564,62,230,112,8,353,31,953,2202,815,4552,12.8526,64.2573,240,3.07692,34.2333,24.2238,198.333,0,286.5,12.1119,1.85629,390,1322,12.9587,52.2762,611,167.214,167.269,201.632,165.392,164.974,162.557,281.092,2.5224,3.45848,3.45798,3.17024,3.47357,3.47996,3.49882,3.94981,1.96407,3.34985,23.1489,36.3996,43.6667,3.35897,10.0081,6.00291,5.82047,3.90135,2.79986,2.45132,0.769852,0.461762,0.32336,0.195068,0.121733,0.0875472,6.75947,3.33878,2.48008,1.42765,0.915629,0.554101,0.519959,0.256829,0.137782,0.0713823,0.0398099,0.0197893,10.0081,6.00291,5.82047,3.90135,2.79986,2.45132,0.770488,39.8149,2.3392,73.0294,28.5959,9.45164,3.39345,2.14974,2.46721,123,65,5,0.615385,6.52071,28,116,18,0.590476,0.318476,0.150617,0.0970255,0.5,2,0.569298,1.57662,2.47805,6.11444,193.288,1467.47,2.62352,3.6741,1.92202,4.26735,2.44338,1.78255,22.7259,0.471361,0.678188,1.46097,1.87102,35.5494,0.440455,2.37691,0.408077,2.40479,45.6911,0.56611,1.84313,0.524496,3.01057,57.2008,0.708715,1.23736,0.656618,3.15556,59.9557,0.742848,1.09236,0.688242,3.15556,59.9557,0.742848,1.09236,0.688242,3.01057,57.2008,0.708715,1.23736,0.656618,2.32685,1.79176,26.5843,26.5935,32.5255,46.978,26.2801,26.2045,25.8051,1.28571,1.28202,-0.667233,-6.40702,1.35725,1.4585,1.51419,51.8829,51.905,65.7182,100.363,51.2029,50.9506,50.096,0,0,34.8286,0,0,0,0,0,0,0,0,0,34.8286,0,0,0,0,0,0,0,18,20,23,28,21,16,4,0,0,51.75,84.375,143.438,141.75,151.875,45.5625,0,0,156,682.25,4.3734,5.93372,25.091,13.1507,13.4055,4,20,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,31,69,163,373,875,1537,13,26,0,98,0,434,16.0492,22.3178,21.8872,19.3937,17.9883,8.90704,0,0,12.7934,18.4495,19.7407,16.6148,11.4251,6.4374,0,0,21.6306,33.3136,38.4821,45.1279,30.4693,31.4341,0,0,18.4833,25.6692,25.9617,19.1336,11.4882,4.57671,0,0,0.592491,0.121567,-0.216094,-0.376933,-0.0473853,0.097766,0,0,-0.0539367,0.524098,0.111251,0.263927,0.503925,0.130464,0,0,0.465322,0.731451,0.32908,0.300533,0.0134531,0.0000999092,0,0,0.692037,0.745365,0.721816,0.782132,1.29011,1.8704,0,0,0.0940808,0.132208,0.200684,0.304143,0.145629,0,0,0,0.414939,0.412421,0.97385,1.01492,2.00136,0,0,0,0.922983,0.492661,1.09731,1.25795,1.82885,0,0,0,0.934526,1.37628,1.81934,1.93409,0.985257,0.0483725,0,0,4,1.55556,0.9375,0.973333,0.472222,0,0,0,0,0,0.333333,0.12963,0.078125,0.0811111,0.0393519,0,0,0,0,0,0.661551,8.05686,8.05201,7.99933,7.999,6.95809,6.95621,6.30638,6.16853,20.8911,20.751,20.7285,20.5788,20.4305,20.4069,20.2737,15.6576,3.5555,3.54985,3.45934,3.459,2.88005,2.86444,2.75586,2.63188,1.10939,1.00903,0.689837,0.686342,0.530162,0.528482,-0.100152,-0.100342,9.49475,9.43079,8.47329,8,8,7.48806,7.33267,6,23.1471,22.0691,21.8923,20.5795,19.498,19.2032,18.187,16.7657,5.40568,5.16159,4.71685,3.88696,3.66018,3.46,3.46,2.47,4.00003,2.93769,2.91828,1.93942,1.86759,1.8642,1.71932,1.17148,1,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.523341,0.461538,0.438849,"618-85-9","3,5-Dinitrotoluene","3,5-Dinitrotoluene","1-Methyl-3,5-dinitrobenzene","Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O",-3.3925,12067,"1-methyl-35-dinitro-benzene","1-methyl-35-dinitrobenzene","1-methyl-35-dinitrobenzene","1-methyl-35-dinitrobenzene","1-methyl-35-dinitro-benzene","1-methyl-35-dinitro-benzene","InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H1H3","RUIFULUFLANOCI-UHFFFAOYSA-N","C7H6N2O4",182.13,"CC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/12067","Train"
"Row857",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,4,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,175.016,12.5011,14,10,14,10,1,0,2,53.303,23.6515,1.68939,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.3034,0.807385,14.3333,1.02381,14.3563,1.02545,17.304,1.236,15.3271,1.09479,46,121.21,74,6,159.306,21.6667,486,840.321,408,1076.02,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,77.5,77.2624,89.488,85.1835,84.1573,86.3748,84.6387,2.31985,4.04483,4.04755,3.85063,3.94809,3.96441,3.93362,4.12507,1.34849,3.88847,7.92552,48.4141,22.6914,2.26914,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,6.48544,3.40938,2.56377,1.50489,0.918578,0.588536,0.648544,0.340938,0.197213,0.107492,0.0612386,0.0367835,6.89381,4.31348,3.70015,2.58784,1.81665,1.30121,1.02282,35.1185,2.10773,47.8107,18.4644,7.57316,3.03774,1.98846,2.30053,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.68939,23.6515,0.443718,2.11796,0.405137,2.18201,30.5481,0.573103,1.62535,0.523272,3.23593,45.303,0.849915,0.571429,0.776015,3.80735,53.303,1,-0.000000000000000888178,0.913051,3.80735,53.303,1,-0.000000000000000888178,0.913051,3.80735,53.303,1,-0.000000000000000888178,0.913051,2.24284,1.79176,15.8199,15.7673,18.5634,17.4339,17.5812,17.3427,17.8656,1.54412,1.57169,-0.0612783,-0.000547767,0.644797,0.78003,0.51893,30.0957,29.9629,37.1881,34.8683,34.5175,33.9054,35.2122,0,0,25.181,0,0,0,0,0,0,0,0,0,25.181,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4949,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,14.5711,22.7901,20.8194,16.8782,17.6259,0.359495,0,0,11.3034,15.5809,15.325,10.5766,5.26955,0.635083,0,0,14.7976,22.7266,26.6987,22.7593,11.9561,2.55198,0,0,19.9079,27.2465,27.4165,19.5468,11.4004,0.946165,0,0,0.194812,0.0360418,0.243109,0.304439,0.43832,0,0,0,0.385494,0.606936,0.521335,0.288015,0.525685,0,0,0,0.778051,0.873523,0.660308,0.442888,0.269509,0,0,0,-0.0228955,0.0654022,0.0231585,0.000997197,1.45323,0,0,0,0.681275,0.915689,1.152,1.85452,1.35624,0,0,0,0.262821,0.294019,0.562315,0.483562,0.681953,0,0,0,0.749465,0.671056,0.775373,0.628301,0.319043,0,0,0,0.485003,0.99388,0.881823,1.38572,2.41541,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,17.0021,17.0001,8.02186,6.30872,6.16512,6.14772,5.98221,5.84973,22.457,22.4547,20.8878,20.7464,20.7257,20.5796,20.4281,20.4096,3.50568,3.29616,3.2908,2.77395,2.63076,2.61314,2.42757,2.31706,1.68899,1.55103,1.52604,1.40604,1.22946,1.2152,1.0766,0.413691,17.0928,17.0924,8.87177,8.37746,7.29657,7.19704,5.45737,4.75526,23.3923,23.0333,22.5831,21.8927,21.5028,20.4736,19.2895,19.0985,5.21524,4.76621,4.05576,3.67124,3.33636,2.97866,1.59793,1.13623,4.06552,3.44528,2.95815,2.54459,1.95877,1.60456,1.29011,0.748555,0,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.672177,0.6,2.95551,"618-46-2","M-CHLOROBENZOYLCHLORIDE","Benzoyl chloride, 3-chloro-","3-Chlorobenzoyl chloride","O=C(Cl)c1cc(Cl)ccc1",-0.8539,69252,"3-chlorobenzoyl chloride","3-chlorobenzoyl chloride","3-chlorobenzoyl chloride","3-chlorobenzoyl chloride","3-chloranylbenzoyl chloride","3-chlorobenzoyl chloride","InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H","WHIHIKVIWVIIER-UHFFFAOYSA-N","C7H4Cl2O",175.01,"C1=CC(=CC(=C1)Cl)C(=O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/69252","Train"
"Row858",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,5,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,185.022,13.2158,14,9,14,9,1,0,1,53.303,22.0418,1.57442,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,10.7621,0.768725,13.8275,0.987675,14.0648,1.00463,17.304,1.236,14.1701,1.01215,40,113.067,58,5,140.13,18.75,375,678.289,315,889,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,58.9107,58.7549,65.8064,64.0556,63.757,64.3431,64.9332,2.22836,4.27362,4.27593,4.10709,4.18581,4.19441,4.18284,4.37653,1.31194,3.74928,7.49856,26.8887,21.3981,2.37757,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,6.25896,3.34679,2.35997,1.45859,0.833521,0.476272,0.69544,0.371865,0.214543,0.121549,0.0694601,0.0396893,6.19023,4.01586,3.18677,2.35694,1.63417,1.13259,1.1156,34.7761,2.04791,39.8639,14.9197,6.496,2.78565,1.64759,2.01062,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.57442,22.0418,0.41352,2.23294,0.377565,2.00598,28.0837,0.526869,1.80138,0.481058,2.4956,34.9384,0.655469,1.31175,0.598477,3.03915,42.5481,0.798231,0.768206,0.728826,3.23593,45.303,0.849915,0.571429,0.776015,3.23593,45.303,0.849915,0.571429,0.776015,2.19399,1.79176,13.3315,13.2947,15.0566,14.8176,14.6319,14.5558,14.7117,1.07857,1.09895,-0.03734,-0.434462,0.397234,0.451668,0.373306,26.1438,26.1381,30.1505,30.0696,28.8665,28.66,29.05,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,15.4041,25.6851,22.0042,18.9248,9.42265,0.670072,0,0,10.7621,14.4419,13.7225,9.37332,4.01205,0.704686,0,0,14.2753,21.6301,24.9196,21.1051,10.1453,2.43082,0,0,18.4052,23.6725,23.0956,16.3596,7.34239,1.18416,0,0,0.220463,-0.0081189,0.265709,0.338102,0.378823,0,0,0,0.756739,0.62509,0.605979,0.414926,0.527929,0,0,0,0.860923,0.778405,0.782666,0.587067,0.587962,0,0,0,-0.0182983,0.0189205,-0.00619323,-0.0113807,-0.0143503,0,0,0,0.749627,1.15488,1.45316,2.61511,3.26852,0,0,0,0.143119,0.280992,0.413383,0.589436,0.640136,0,0,0,0.322213,0.50575,0.707639,0.753275,0.616297,0,0,0,0.530321,1.23956,1.06064,1.90916,2.38645,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,35.0004,8.02188,6.30893,6.16528,6.148,5.98271,5.85,5.8282,26.5238,20.8892,20.7476,20.7275,20.5829,20.4295,20.4106,20.2747,3.50418,2.98096,2.77702,2.63112,2.618,2.42199,2.32,2.29296,1.69231,1.55336,1.53,1.41012,1.232,1.21677,1.07816,0.413764,35.0346,8.89213,8.39476,7.30439,7.22474,5.48216,4.77526,4.43939,26.6951,23.1047,22.0402,21.8042,20.688,19.3548,19.1614,18.0661,5.15583,4.64201,3.69474,3.66201,3.10815,1.57936,1.24526,0.728302,4.04409,3.58268,2.69965,2.60674,1.80457,1.25612,0.696345,0.204475,0,0,0,0,0,0,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.742189,0.666667,2.53077,"618-32-6","BENZOYL BROMIDE","Benzoyl bromide","BENZOYL BROMIDE","O=C(Br)c1ccccc1",-0.6536,12056,"benzoyl bromide","benzoyl bromide","benzoyl bromide","benzoyl bromide","benzoyl bromide","benzoyl bromide","InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H","AQIHMSVIAGNIDM-UHFFFAOYSA-N","C7H5BrO",185.02,"C1=CC=C(C=C1)C(=O)Br","https://pubchem.ncbi.nlm.nih.gov/compound/12056","Train"
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"Row880",0,0,0,0,3,0,0,0,0,0,0,18,3,3,0.142857,0,18,30,15,0,0,0,0,18,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,245.328,7.21554,34,19,36,21,3,0,0,172.974,39.3117,1.15623,4,0.000613808,14.7917,2.15094,2.17822,27,80.3795,70.1053,0.233845,24.0338,0.706875,32.1726,0.946251,32.8219,0.965349,41.264,1.21365,28.8214,0.847689,96,208,174,13,373,38.5,2961,4450,3075,6744,18.5889,4.3589,666,3.89474,62.3393,40.8548,514,44.6827,966,20.4274,1.93534,1242,5928,12.1896,96.9853,3099,488.643,488.734,544.597,484.364,485.341,478.646,515.597,1.68369,2.75993,2.75983,2.69411,2.76467,2.76359,2.77094,2.72919,0.500093,0.25,3.00056,60.1249,37,1.94737,12.916,9.44949,7.77162,6.58248,5.7119,4.78661,0.67979,0.449976,0.287838,0.182847,0.118998,0.0797768,10.6075,6.40287,4.34206,3.04318,2.17841,1.50102,0.558288,0.304899,0.160817,0.0845327,0.0453835,0.025017,12.916,9.44949,7.77162,6.58248,5.7119,4.78661,0.914696,57.1969,3.18919,140.835,17.3524,11.6991,5.5103,2.56485,3.39292,261,121,6.36842,0.914127,11.5845,45,477,46,0.551629,0.324468,0.196811,0.114378,1,0,0,2.1148,2.84239,7.23715,486.048,4819.94,2.1148,4.22073,0.629249,5.3205,2.72803,2.00591,26.1162,0.270612,0.398593,0.829438,1.15623,39.3117,0.22727,3.93124,0.210535,1.50036,51.0121,0.294913,3.58711,0.273197,1.92872,65.5764,0.379112,3.15875,0.351196,2.60016,88.4053,0.511091,2.48731,0.473457,2.84323,96.67,0.558871,2.24423,0.517719,2.60016,88.4053,0.511091,2.48731,0.473457,2.39417,5.37528,52.9217,52.9311,58.7314,55.7177,52.4783,52.5796,51.8861,0.142857,0.142468,-0.0967743,0.0274223,0.161184,0.156997,0.185668,105.7,105.72,117.56,111.408,104.795,105.002,103.587,0,0,149.245,0,0,0,0,0,0,0,0,0,149.245,0,0,0,0,0,0,0,27,36,48,60,54,60,60,48,36,92.25,165.375,288.563,288.563,455.625,683.438,820.125,922.641,505,5432.7,10.7578,55.5621,39.3625,19.0822,19.328,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,48,111,261,615,1464,2539,19,42,0,150,0,666,22.7572,30.5145,31.1862,30.436,33.357,28.6163,16.1973,5.18315,25.5497,36.0993,39.1834,38.8543,44.2039,44.4773,31.8515,14.4102,35.587,56.1741,73.3261,69.9618,72.244,84.9977,77.8821,46.4367,41.4418,57.5776,61.395,61.0361,69.4842,67.5142,46.0214,19.5288,0.519559,0.31793,0.31793,0.600211,0.882492,0.882492,0.882492,0.882492,0.731076,0.629242,0.358748,0.605281,1.01609,1.2625,1.2625,1.2625,0.858979,0.712552,0.598671,0.796757,1.08327,1.21591,1.21591,1.21591,0.97578,0.994788,0.97161,0.971699,0.995509,1.03109,1.03109,1.03109,0.0227809,0.0117946,0.0206805,0.0147832,0.00533152,0,0,0,0.111004,0.268749,0.37346,0.239085,0.0628266,0,0,0,0.304248,0.380862,0.728916,0.538486,0.208833,0,0,0,0.90734,1.41142,1.41142,0.705709,0,0,0,0,1.5,1.33333,1.3125,0.573333,0.0416667,0.235102,0.145833,0,0,0,0.0833333,0.0740741,0.0729167,0.0318519,0.00231482,0.0130612,0.00810185,0,0,0,0.285654,7.03079,6.30796,6.297,6.297,6.148,6.148,6.148,6.148,20.8956,20.8765,20.8765,20.7294,20.7275,20.7275,20.7275,20.7275,3.00134,2.767,2.767,2.76407,2.618,2.618,2.618,2.618,1.232,1.232,1.232,1.232,1.08714,1.083,1.083,-0.0207921,8.93864,8.44949,8.44949,7.92129,7.22474,7.22474,7.22474,7.22474,23.1074,23.029,23.029,21.9625,21.8042,21.8042,21.8042,21.8042,5.28201,4.91949,4.91949,4.2845,3.69474,3.69474,3.69474,3.69474,4.00231,3.83149,3.83149,2.93852,2.60674,2.60674,2.60674,2.60674,0,0,0,0,0,0,0,15,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4.90689,-0.931147,0.857143,4.95174,"603-34-9","TRIPHENYLAMINE","Triphenylamine","N,N-diphenylaniline","c1ccccc1N(c1ccccc1)c1ccccc1",-3.4066,11775,"NN-diphenylaniline","NN-diphenylaniline","<I>N</I><I>N</I>-diphenylaniline","NN-diphenylaniline","NN-diphenylaniline","triphenylamine","InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H","ODHXBMXNKOYIBV-UHFFFAOYSA-N","C18H15N",245.3,"C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3","https://pubchem.ncbi.nlm.nih.gov/compound/11775","Train"
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2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate","CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C",-5.9208,11442,"(3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl) 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate","22-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (2-methyl-4-oxo-3-prop-2-enyl-1-cyclopent-2-enyl) ester","(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","(2-methyl-4-oxidanylidene-3-prop-2-enyl-cyclopent-2-en-1-yl) 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (3-allyl-4-keto-2-methyl-cyclopent-2-en-1-yl) ester","InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(175)6/h791416-17H1810H22-6H3","ZCVAOQKBXKSDMS-UHFFFAOYSA-N","C19H26O3",302.4,"CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C","https://pubchem.ncbi.nlm.nih.gov/compound/11442","Train"
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diacetate","CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O",-9.1198,5462328,"[(4R4aR7S7aR12bS)-9-acetoxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-yl] acetate","acetic acid [(4R4aR7S7aR12bS)-9-acetyloxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-yl] ester","[(4<I>R</I>4<I>a</I><I>R</I>7<I>S</I>7<I>a</I><I>R</I>12<I>b</I><I>S</I>)-9-acetyloxy-3-methyl-244<I>a</I>77<I>a</I>13-hexahydro-1<I>H</I>-412-methanobenzofuro[32-e]isoquinolin-7-yl] acetate","[(4R4aR7S7aR12bS)-9-acetyloxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-yl] acetate","[(4R4aR7S7aR12bS)-9-acetyloxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-yl] ethanoate","acetic acid [(4R4aR7S7aR12bS)-9-acetoxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-yl] ester","InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(148-9-22(15)3)18(13)19(16)27-20/h4-714-151720H8-10H21-3H3/t14-15+17-20-21-/m0/s1","GVGLGOZIDCSQPN-PVHGPHFFSA-N","C21H23NO5",369.4,"CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C","https://pubchem.ncbi.nlm.nih.gov/compound/5462328","Train"
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octadecamethyl-","2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane","C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",-4.752,11172,"2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","2244668810101212141416161818-octadecamethyl-1357911131517-nonaoxa-24681012141618-nonasilacyclooctadecane","InChI=1S/C18H54O9Si9/c1-28(2)19-29(34)21-31(78)23-33(1112)25-35(1516)27-36(1718)26-34(1314)24-32(910)22-30(56)20-28/h1-18H3","ISXOGOLHEGHGQF-UHFFFAOYSA-N","C18H54O9Si9",667.4,"C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11172","Train"
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hexadecamethyl-","2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane","C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",-2.5391,11170,"224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","224466881010121214141616-hexadecamethyl-13579111315-octaoxa-246810121416-octasilacyclohexadecane","InChI=1S/C16H48O8Si8/c1-25(2)17-26(34)19-28(78)21-30(1112)23-32(1516)24-31(1314)22-29(910)20-27(56)18-25/h1-16H3","XKJMJYZFAWYREL-UHFFFAOYSA-N","C16H48O8Si8",593.2,"C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11170","Train"
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tetradecamethyl-","(dimethyl-trimethylsilyloxysilyl)oxy-[(dimethyl-trimethylsilyloxysilyl)oxy-dimethylsilyl]oxy-dimethylsilane","C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C",-1.5312,7875,"[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","InChI=1S/C14H42O5Si6/c1-20(23)15-22(78)17-24(1112)19-25(1314)18-23(910)16-21(45)6/h1-14H3","ADANNTOYRVPQLJ-UHFFFAOYSA-N","C14H42O5Si6",458.99,"C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/7875","Train"
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tetradecamethyl-","2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane","C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",-1.9527,7874,"22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","22446688101012121414-tetradecamethyl-135791113-heptaoxa-2468101214-heptasilacyclotetradecane","InChI=1S/C14H42O7Si7/c1-22(2)15-23(34)17-25(78)19-27(1112)21-28(1314)20-26(910)18-24(56)16-22/h1-14H3","GSANOGQCVHBHIF-UHFFFAOYSA-N","C14H42O7Si7",519.07,"C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/7874","Train"
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"Row2012",0,0,0,0,0,0,0,0,0,0,0,2,0,7,0.777778,2,0,11,9,0,0,0,0,5,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,147.132,7.74381,19,10,18,9,0,0,0,80.7106,32.5717,1.7143,3,0.096225,4.68213,1.42857,1.59714,9,32.8351,27.2,0.359698,11.7826,0.620139,19.5725,1.03013,19.9879,1.05199,24.624,1.296,10.9756,0.577661,40,180,52,3,232,24.5,494,1334,373,2409,10.3201,44.1022,136,3.02222,20.8667,15.3571,136,-12.446,165,7.67857,2.9895,136,330,15.3571,45,136,119.536,119.557,130.783,119.162,118.512,118.279,159.393,3.3014,2.71688,2.71652,2.51281,2.72274,2.73419,2.73718,3.14349,2.83218,2.99388,22.2925,217.321,37.6667,3.76667,8.14626,4.53658,4.1925,2.33743,0.929558,0.718234,0.814626,0.504065,0.381136,0.259714,0.154926,0.119706,5.27984,2.73927,1.87714,0.986405,0.402453,0.194764,0.527984,0.304364,0.170649,0.109601,0.0670754,0.0324606,8.14626,4.53658,4.1925,2.33743,0.929558,0.718234,0.913091,29.8176,2.02803,40.3109,23.2193,9.23377,4.11393,4.81152,3.7987,85,50,5,0.8,4.8,20,72,14,0.568333,0.263702,0.0746408,0.0474407,1,2,0.664386,1.84644,2.51114,5.28974,113.001,719.404,2.72193,3.29412,1.84644,3.49908,2.44909,1.58285,27.1391,0.73979,1.1049,2.09796,1.7143,32.5717,0.403561,2.53363,0.396651,3.00531,57.101,0.707478,1.24261,0.695364,3.40582,64.7106,0.801761,0.842105,0.788033,3.82687,72.7106,0.90088,0.421053,0.885455,3.93214,74.7106,0.92566,0.315789,0.909811,3.93214,74.7106,0.92566,0.315789,0.909811,2.10672,0.00000000000000421885,24.511,24.5157,26.9808,33.4019,24.4308,24.2867,24.2389,1.14286,1.13955,-0.570459,-5.6961,1.19607,1.30151,1.32852,47.8792,47.8919,54.5321,72.4998,47.6655,47.2719,47.1492,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,9,6,6,4,0,0,0,0,12,8,9,9,0,0,0,0,55,74,1.34545,0.214234,18.3237,10.3868,10.3868,0,16,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,40,86,177,377,719,10,18,0,62,0,240,11.3332,15.503,13.8383,9.78017,9.51168,7.83131,0.461234,0.00704285,10.4117,13.9588,14.8072,12.0092,8.09516,4.39053,1.25305,0.123706,20.3045,31.7267,43.9672,41.2568,29.2743,18.6931,6.98956,0.874641,11.3829,15.0027,15.4539,12.6031,7.96421,3.5927,1.0297,0.131611,0.329111,0.0139106,0.192495,0.0170142,-0.0729106,0.0125118,0,0,0.467692,0.616343,0.939278,0.473828,0.339762,0.439639,0,0,0.952511,0.828201,0.835104,0.561029,0.336124,0.170385,0,0,0.673754,0.926121,0.996621,0.820921,0.945244,1.47809,0,0,0.186156,0.108319,0.0688952,0.155255,0.23878,0.00867646,0,0,0.215551,0.667175,0.967772,0.727459,0.309035,0.12961,0,0,0.705484,0.931454,0.85227,0.724865,0.72801,0.267074,0,0,1.83632,1.61759,1.3715,2.00514,2.29252,0.0845864,0,0,3,1.33333,0.375,0.32,0.222222,0,0,0,0,0,0.333333,0.148148,0.0416667,0.0355556,0.0246914,0,0,0,0,0,0.583395,8.03081,8.02647,7.99931,7.999,7.01222,6.16648,6.08082,5.98095,20.757,20.6828,20.5852,20.4848,20.4092,15.5961,14.7097,14.7092,3.51768,3.51272,3.45933,3.459,2.9571,2.62652,2.5326,2.43354,1.18997,1.04643,0.917888,0.651448,0.650304,0.412394,0.410906,-0.0104273,9.12554,9.091,8,8,7.89243,7.08288,6.06912,5.29643,22.4264,21.8426,20.8987,19.9029,19.0022,15.3936,14.7102,14.7102,5.04022,4.93744,4.04635,3.46,3.46,3.28793,2.24508,1.53295,3.30978,3.08644,2.17112,1.29449,1.23306,1.05803,0.599302,0.596317,0,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,5,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,4,1,1,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,1.9032,0,-2.94612,"56-86-0","GLUTAMIC ACID","L-Glutamic acid","L-glutamic acid","N[C@@H](CCC(O)=O)C(O)=O",-7.7696,33032,"(2S)-2-aminopentanedioic acid","(2S)-2-aminopentanedioic acid","(2<I>S</I>)-2-aminopentanedioic acid","(2S)-2-aminopentanedioic acid","(2S)-2-azanylpentanedioic acid","(2S)-2-aminoglutaric acid","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H1-26H2(H78)(H910)/t3-/m0/s1","WHUUTDBJXJRKMK-VKHMYHEASA-N","C5H9NO4",147.13,"C(CC(=O)O)C(C(=O)O)N","https://pubchem.ncbi.nlm.nih.gov/compound/33032","Train"
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"Row2018",0,0,0,0,0,0,0,0,0,0,0,3,0,11,0.785714,3,0,17,5,0,0,0,0,3,3,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,227.088,11.3544,20,15,19,14,0,0,0,86.4386,36.7898,1.83949,4,0.0196419,7.86019,1.52542,1.68879,14,60.1753,56.5333,0.312984,13.4657,0.673284,23.0941,1.15471,23.9717,1.19858,28.104,1.4052,9.85526,0.492763,62,356,88,4,494,40.5,1548,4451,1290,11541,15.5391,242.322,424,4.0381,38.4976,25.7254,424,-25.4088,646,12.8627,3.03822,424,1292,25.7254,105,424,310.268,310.517,456.712,305.582,298.662,295.315,865.543,3.83569,2.18676,2.18599,1.76714,2.20395,2.22152,2.23815,2.96186,2.81509,2.877,30.2256,25.9396,60.8333,4.05556,11.8449,6.91359,6.43797,3.10927,2.18478,1.71696,0.789662,0.493828,0.378704,0.222091,0.145652,0.10731,7.00744,3.17727,1.93861,0.927902,0.488276,0.239332,0.467163,0.226948,0.114036,0.0662787,0.0325517,0.0149583,11.8449,6.91359,6.43797,3.10927,2.18478,1.71696,0.680844,49.9231,2.60808,76.243,23.3191,13.5974,6.96463,8.91493,6.31339,172,97,6.46667,1.10222,10.6311,37,293,34,0.554444,0.231347,0.110775,0.0746075,1,2,0.520919,2.20624,2.92547,6.51149,307.174,2760.87,2.84022,3.87455,1.67291,4.23911,2.7587,1.86272,53.9706,0.689786,1.05515,1.94781,1.83949,36.7898,0.425618,2.48244,0.412494,2.39047,47.8094,0.553102,1.93146,0.536048,2.70869,54.1739,0.626733,1.61323,0.607408,2.84644,56.9288,0.658604,1.47549,0.638296,3.12193,62.4386,0.722346,1.2,0.700073,3.12193,62.4386,0.722346,1.2,0.700073,2.15765,0.00000000000000166533,42.5623,42.5972,63.2857,121.509,41.8976,40.936,40.4528,2.67857,2.67085,-1.35611,-12.8545,2.81204,3.04613,3.12843,82.446,82.5236,127.927,255.872,80.9831,78.8258,77.8103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,14,15,16,13,12,4,0,0,17,19,22,19,24,9,0,0,120,165,1.375,0.507396,28.1765,15.2811,15.2811,16,102,0,0,0,0,0,0,162,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,31,62,137,282,621,1162,15,28,0,96,0,364,20.3958,26.8721,20.3934,23.1567,27.0821,21.7782,20.408,7.09732,10.7791,14.3463,14.5152,15.5265,13.2625,8.96385,6.25466,2.04375,25.8337,41.7333,40.5228,50.6839,47.5975,33.0303,22.3449,7.84907,10.5663,12.7594,14.1603,14.4229,11.5364,7.87911,4.27719,1.11596,0.275717,-0.121339,-0.480592,-0.370141,0.270178,0.0869981,-0.0462898,0.0116627,0.543863,0.562774,0.402402,0.31019,0.24901,0.0288485,0.0652858,0.0993256,0.631113,0.488546,0.24774,0.180927,0.0738009,0.0185816,0.0132885,0.00986839,0.701793,0.987457,0.717532,0.711157,1.05271,0.953782,1.19474,1.3941,0.159517,0.0644056,0.127321,0.183911,0.0607525,0.0999972,0.0541652,0,0.679848,1.04663,2.37491,1.77148,0.886943,0.00415779,0.00225214,0,0.698267,0.945104,2.09671,1.50573,0.788123,0.0409199,0.0221649,0,1.39581,1.31023,2.38422,2.12279,0.681412,1.07665,0.637255,0.108138,4.5,1.11111,0.625,0.72,0.388889,0.408163,0.125,0,0,0,0.321429,0.0793651,0.0446429,0.0514286,0.0277778,0.0291545,0.00892857,0,0,0,0.562726,8.0718,8.06129,8.06125,8.00383,8.00311,8.00285,7.99942,7.999,20.7232,20.5802,20.4403,15.6716,15.6658,15.6658,14.7099,14.7092,3.57507,3.56347,3.56333,3.46905,3.46724,3.46626,3.45946,3.459,0.647642,0.639352,0.52448,0.522556,0.522237,-0.105347,-0.105699,-0.105715,9.64987,9.61128,9.59593,8.57977,8.31206,8.20286,8,8,22.1315,20.7511,19.3943,17.1841,17.1769,17.1614,14.7102,14.7102,5.34834,5.27235,5.2502,4.46965,3.94478,3.73453,3.46,3.46,3.02852,2.46745,2.37415,2.12263,1.82713,1.77997,1.76583,1.61613,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.195345,0,-2.21016,"55-63-0","1,2,3-PROPANETRIOL TRINITRATE","Trinitroglycerin","propane-1,2,3-triyl trinitrate","[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O",-3.3979,4510,"23-dinitrooxypropyl nitrate","nitric acid 13-dinitrooxypropan-2-yl ester","13-dinitrooxypropan-2-yl nitrate","13-dinitrooxypropan-2-yl nitrate","13-dinitrooxypropan-2-yl nitrate","nitric acid 23-dinitrooxypropyl ester","InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H1-2H2","SNIOPGDIGTZGOP-UHFFFAOYSA-N","C3H5N3O9",227.09,"C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/4510","Train"
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1-(2-(cyclopropylcarbonyl)anilinosulfonyl)-3-(4,6-dimethoxypyrimidin-2-yl)urea","COc1cc([n]c(N=C(O)NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)[n]1)OC",-6.7825,6451137,"1-[[2-(cyclopropanecarbonyl)phenyl]sulfamoyl]-3-(46-dimethoxypyrimidin-2-yl)urea","1-[[2-[cyclopropyl(oxo)methyl]phenyl]sulfamoyl]-3-(46-dimethoxy-2-pyrimidinyl)urea","1-[[2-(cyclopropanecarbonyl)phenyl]sulfamoyl]-3-(46-dimethoxypyrimidin-2-yl)urea","1-[[2-(cyclopropanecarbonyl)phenyl]sulfamoyl]-3-(46-dimethoxypyrimidin-2-yl)urea","1-[(2-cyclopropylcarbonylphenyl)sulfamoyl]-3-(46-dimethoxypyrimidin-2-yl)urea","1-[[2-(cyclopropanecarbonyl)phenyl]sulfamoyl]-3-(46-dimethoxypyrimidin-2-yl)urea","InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(2526)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-69-1021H7-8H21-2H3(H21819202224)","OFSLKOLYLQSJPB-UHFFFAOYSA-N","C17H19N5O6S",421.4,"COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC","https://pubchem.ncbi.nlm.nih.gov/compound/6451137","Train"
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YYQAIOJN-UHFFFAOYSA-N","C13H16N10O5S",424.4,"CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC","https://pubchem.ncbi.nlm.nih.gov/compound/86355","Train"
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=CC=C(C=C1)C2=NC(=NN2C3=CC(=C(C=C3)Cl)COCC(C(F)(F)F)(F)F)C(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/86353","Train"
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=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/94686","Train"
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"Row2066",0,0,0,0,2,0,0,0,0,0,0,15,2,17,0.53125,3,12,41,15,0,0,0,0,19,1,7,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,461.784,10.0388,46,31,47,32,2,0,4,254.084,90.3635,1.96442,12,0.0000643004,19.3039,1.66816,1.86397,49,161.759,188.645,0.2377,33.0679,0.718867,48.5373,1.05516,49.8785,1.08432,58.424,1.27009,35.4295,0.770207,156,617.605,306,19,1016.65,74.3333,11684,25011.3,11308,52004.1,29.1413,51932.8,2924,6.28817,121.037,69.6161,2481.67,68.4359,6839.5,34.8081,4.89105,4044,24073,42.7973,345.822,10812,2176.95,2174.27,2641.64,2177.13,2147.5,2146.65,3899.81,1.96614,1.58381,1.58503,1.46324,1.58089,1.58704,1.58746,1.82557,5.74425,5.42321,73.5046,358.297,98.5957,3.18051,23.3446,14.4338,14.0561,10.3177,7.773,6.14559,0.753051,0.451056,0.305567,0.187594,0.119585,0.0768199,16.8213,8.98558,6.35893,4.04379,2.52216,1.61108,0.542623,0.280799,0.138238,0.0735235,0.0388025,0.0201385,23.0112,14.2413,13.8089,10.082,7.57724,5.89223,0.842398,97.6228,3.94493,263.921,78.9929,24.6057,10.0968,6.40716,8.01418,762,380,12.2581,1.89594,33.6753,133,1725,145,0.594508,0.333842,0.15973,0.0878691,1,2,0.319626,3.05971,3.75076,8.61464,1744.1,25189.2,4.7363,4.92259,1.98085,5.69868,3.54852,2.23022,68.331,0.249841,0.393367,0.682394,1.96442,90.3635,0.355644,3.55914,0.338265,2.96654,136.461,0.537071,2.55702,0.510825,4.44151,204.309,0.804102,1.08205,0.764808,5.03955,231.819,0.912373,0.484014,0.867787,5.08303,233.819,0.920244,0.440536,0.875274,5.1265,235.819,0.928116,0.397058,0.882761,2.41209,3.58352,146.707,146.493,178.571,266.956,146.624,144.61,144.531,3.53992,3.65191,-1.36654,-17.2517,3.24316,3.51653,3.47301,289.874,289.335,358.508,551.164,290.004,285.704,285.59,0,0,195.562,0,0,0,0,0,0,0,0,0,195.562,0,0,0,0,0,0,0,46,55,65,80,82,92,95,100,104,118.5,191.75,324.375,386.125,527.438,675.844,987.281,1328.63,1246,13798.6,11.0743,141.536,61.0069,31.0527,31.186,0,27,0,0,33,8,0,0,106,0,0,240,59,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,32,78,179,433,1016,2451,4220,31,64,0,248,0,1138,40.8848,65.3568,70.1002,68.7318,75.5622,54.4299,56.2808,63.9517,32.8662,47.0746,52.736,52.512,50.2163,46.6907,46.8355,43.1706,52.8335,92.0705,108.957,115.347,113.407,98.4478,103.791,103.116,44.176,62.1856,68.3749,63.9447,62.0048,62.8937,59.4129,49.1108,0.443669,0.382952,0.101204,0.122392,0.217489,0.400045,0.121257,-0.329383,0.334814,0.114205,0.238655,0.361438,0.451433,0.204767,0.217517,0.298152,0.580519,0.345069,0.320224,0.436671,0.598279,0.499787,0.372128,0.318213,0.288241,0.454334,0.453921,0.398898,0.778359,0.420527,0.363716,0.632361,0.444508,0.510873,0.642144,0.768487,0.795859,0.556524,0.628865,0.670819,0.346656,0.599515,0.868319,0.72463,0.4305,0.670869,0.937618,0.820102,0.485689,0.757311,0.802133,0.733221,0.573611,0.981381,1.17728,0.750521,0.745863,0.868688,1.3657,1.32908,1.3513,0.853669,1.27165,1.97604,9,4.66667,2.625,2.30667,1.20139,0.834286,0.779514,0.443941,0.376875,0.317825,0.3,0.155556,0.0875,0.0768889,0.0400463,0.0278095,0.0259838,0.014798,0.0125625,0.0105942,0.751739,17.0011,9.01411,8.999,8.999,8.05502,8.03113,8.02621,8.00985,22.4559,20.8964,20.8822,20.7484,20.7473,20.7317,20.7284,20.7257,3.94687,3.919,3.919,3.55326,3.51901,3.51179,3.48073,3.46698,0.626523,0.529318,0.412974,0.410916,0.295,0.295,0.252724,-0.10025,17.0924,9.8534,9.48064,9.30748,9.13573,9.05715,9,9,23.3783,23.1611,22.7121,22.2066,22.1175,22.0489,21.8734,21.6542,5.44062,5.36273,5.1691,5.11097,4.95872,4.76267,4.24464,4.13613,4.11105,4.02202,3.36162,3.25949,3.12844,2.94441,2.82146,2.44376,2,1,1,1,0,0,0,6,6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,8,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,6,2,4,0,0,0,0,1,0,0,0,2,0,0,0,0,0,3,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.35755,-0.607289,0.375,4.40299,"77501-63-4","LACTOFEN","Lactofen","1-ethoxy-1-oxopropan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate","CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F",-7.1549,62276,"(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate","5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester","(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate","(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate","(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate","5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester","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(2122)23/h4-10H3H21-2H3","CONWAEURSVPLRM-UHFFFAOYSA-N","C19H15ClF3NO7",461.8,"CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/62276","Train"
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"Row2136",0,0,1,1,0,0,0,0,0,0,0,3,3,7,0.4375,3,0,19,12,0,0,0,0,9,0,4,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,250.621,9.28227,27,15,28,16,2,0,1,128.382,48.8331,1.80863,6,0.00694444,9.93963,1.74757,1.93991,20,57.7606,47.8667,0.264532,18.3577,0.679917,27.149,1.00552,27.4453,1.01649,33.944,1.25719,19.0291,0.704783,76,218.914,146,11,456.962,34,1522,2491.25,1425,3537.06,14.8777,64.2884,359,3.41905,43.2381,29.981,305.903,17.1481,475.5,14.9905,2.65845,635,2666,15.6463,66.9671,1517,231.465,230.336,355.213,300.131,291.877,299.344,473.77,1.94803,3.29574,3.30043,2.81865,2.95287,2.98074,2.93639,3.6632,4.96107,4.9084,20.1637,62.1718,34.6574,2.31049,11.052,7.1103,6.50348,5.9611,4.0976,2.80972,0.736803,0.444394,0.270978,0.180639,0.107831,0.0685298,10.125,6.4223,5.62647,4.44207,2.95652,1.82201,0.675002,0.401394,0.234436,0.134608,0.0778031,0.0444392,10.552,6.39763,5.37396,4.8638,3.3694,2.13025,1.20418,56.2433,2.655,97.8702,38.6034,11.245,3.96461,1.77097,2.97213,178,87,5.8,0.8,7.49333,34,208,28,0.59373,0.379052,0.172392,0.0798438,0.75,2,0.520919,1.88925,2.69359,6.52136,282.827,2341.17,3.45656,3.8819,2.14926,4.16784,2.62922,1.86373,22.0361,0.342054,0.502744,1.03356,1.80863,48.8331,0.380373,2.94625,0.365071,2.68917,72.6075,0.565559,2.06572,0.542806,3.81008,102.872,0.801298,0.944806,0.769061,3.95823,106.872,0.832455,0.796658,0.798965,3.95823,106.872,0.832455,0.796658,0.798965,3.95823,106.872,0.832455,0.796658,0.798965,2.53431,2.94444,32.1488,32.002,49.0651,66.0578,41.3785,40.2443,41.263,2.24706,2.27051,-0.389558,-4.17583,1.06354,1.24794,1.04587,63.0177,62.7328,98.6142,136.39,81.7877,79.3351,81.5744,21.1238,27.2425,0,0,0,0,0,0,0,0,21.1238,27.2425,0,43.746,0,0,0,0,0,0,24,33,38,41,45,35,26,18,9,49,66,85,105,88,74,62,28,302,628,2.07947,3.6758,29.723,15.0889,15.378,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,16,40,97,244,604,1525,2541,15,32,0,136,10,710,29.6948,37.8445,36.7789,35.857,31.9033,20.5728,7.70982,1.46952,18.8499,26.5366,27.1837,23.6581,20.8834,19.6056,14.8837,7.85422,29.653,55.9306,55.1543,61.3843,43.6867,49.4519,41.3938,30.7071,23.3557,33.0794,35.1693,29.8372,25.3774,22.5086,18.4704,9.47461,0.308894,0.524816,0.327166,0.485473,-0.00220136,0.084109,0.477664,0,0.307049,0.180945,0.242419,0.388193,0.343763,1.03529,1.65263,0,0.460428,0.535287,0.249888,0.604328,0.499221,1.02008,1.9059,0,0.535937,0.415751,0.450263,0.763345,0.624708,0.45758,0.214425,0,0.798299,0.773489,0.931402,0.926549,1.07014,0.651924,0.0347959,0,0.566487,0.261584,1.21682,0.586125,0.934938,0.824024,0.884675,0,0.592774,0.681574,1.31621,0.92716,1.24383,1.09306,2.01817,0,0.97341,0.562027,1.27108,1.27494,1.9618,1.60765,0.283052,0,4,2.44445,1.84028,0.881111,0.6075,0.246667,0.0816327,0,0,0,0.285714,0.174603,0.131448,0.0629365,0.0433929,0.017619,0.0058309,0,0,0,0.721545,17.0011,15.0106,8.00497,8.00492,8.004,7.99269,6.29277,6.21327,24.4366,22.4559,20.8725,20.7931,20.6557,20.6035,20.5825,20.5805,3.52276,3.47086,3.4699,3.46557,3.29585,2.75739,2.67821,2.54518,1.09121,1.09077,0.996303,0.891222,0.644829,0.635226,0.6159,0.416066,17.0925,15.6583,8.81795,8.41421,8.30672,8.15608,7.62276,7.29949,24.9258,23.4141,22.7035,22.0075,21.2817,20.7452,20.7342,20.71,5.40397,5.10947,4.36664,4.08081,3.90532,3.71324,3.33959,3.06069,4.02494,3.44482,3.18379,2.45943,1.8838,1.79104,1.69261,1.50469,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,3,0,1,2,0,2,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.586034,0,1.75886,"23560-59-0","Heptenophos","Heptenophos","7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate","COP(=O)(OC1C2CC=CC2C=1Cl)OC",-2.8928,62773,"(7-chloro-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl phosphate","phosphoric acid (7-chloro-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl ester","(7-chloro-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl phosphate","(7-chloro-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl phosphate","(7-chloranyl-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl phosphate","phosphoric acid (7-chloro-6-bicyclo[3.2.0]hepta-26-dienyl) dimethyl ester","InChI=1S/C9H12ClO4P/c1-12-15(1113-2)14-9-7-5-3-4-6(7)8(9)10/h3-46-7H5H21-2H3","GBAWQJNHVWMTLU-UHFFFAOYSA-N","C9H12ClO4P",250.61,"COP(=O)(OC)OC1=C(C2C1CC=C2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/62773","Train"
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"Row2150",0,0,0,0,1,0,0,0,0,0,0,1,1,7,0.5,1,0,15,22,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,198.309,5.50859,36,14,36,14,1,0,0,186.117,42.9903,1.19417,5,0.0160375,8.26565,1.61538,1.80472,18,52.271,42.7143,0.270182,21.1674,0.587984,34.2667,0.951852,34.5749,0.960414,44.176,1.22711,21.3365,0.59268,66,140,120,8,222,30,1180,1712,1024,1951,13.9179,83.6242,299,3.28571,38.0167,26.3762,255,0,377,13.1881,2.09931,487,1806,14.783,61.6603,758,272.875,272.932,301.796,272.19,270.039,270.071,381.579,2.5403,2.56678,2.56659,2.46354,2.56902,2.57602,2.57592,2.78971,1.79653,3.96457,13.0861,106.534,30,2.14286,10.7152,6.50291,6.21572,3.93388,3.27632,2.33153,0.76537,0.464493,0.327143,0.187327,0.126012,0.0803974,9.74722,5.67566,4.97398,3.27866,2.46339,1.72162,0.69623,0.405404,0.261788,0.156127,0.0947459,0.0593662,10.7152,6.50291,6.21572,3.93388,3.27632,2.33153,1.21621,40.4113,2.45662,80.9022,30.5481,11.7097,4.92645,3.3819,4.12052,134,71,5.07143,0.795918,7.42857,29,192,26,0.579507,0.299236,0.162435,0.0937611,1,2,0.543908,1.78845,2.55302,6.33233,232.325,1893.37,3.23593,3.7778,1.83524,3.82861,2.43069,1.82966,27.6139,0.493995,0.715322,1.53295,1.19417,42.9903,0.230985,3.97575,0.229232,1.86819,67.2549,0.361358,3.30173,0.358616,3.16884,114.078,0.612937,2.00109,0.608286,3.72439,134.078,0.720396,1.44553,0.71493,3.89106,140.078,0.752634,1.27886,0.746923,4.02314,144.833,0.778182,1.14678,0.772277,2.33677,1.79176,40.3592,40.3674,44.608,56.95,40.2606,39.9515,39.9562,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,80.2184,80.2364,89.4528,116.762,80.0038,79.3308,79.3409,0,0,38.7619,0,0,0,0,0,0,0,0,0,38.7619,0,0,0,0,0,0,0,19,21,26,29,27,12,9,4,4,22,28,32,32,14,12,5,6,179,201,1.12291,0.24806,27.1012,14.1412,14.3771,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,33,73,173,393,933,1633,14,28,0,104,0,454,16.8424,24.2572,24.5245,23.9662,19.1228,15.0571,4.31482,0.359185,20.8822,31.7873,38.8496,39.0994,34.4531,27.1038,17.6735,6.30902,35.7773,68.728,96.4013,109.391,104.877,82.8733,65.511,44.6067,21.2763,32.0964,39.2802,40.0808,35.4316,27.4791,17.1865,6.71215,0.794946,0.756299,0.840264,0.739547,0.893508,0.437323,0,0,0.453296,0.66667,0.645691,0.681416,0.475203,1.48898,0,0,0.671178,0.75666,0.783171,0.721454,0.712786,1.2326,0,0,0.873524,0.984943,0.931993,1.01385,0.934342,1.20941,0,0,0.0771145,0.0266517,0.0526794,0.0374471,0.0932417,0.0129448,0,0,0.307581,0.430588,0.361653,0.698852,0.743865,0.763459,0,0,0.603497,0.554175,0.556255,0.853068,1.39431,0.766379,0,0,0.764185,0.341837,0.38257,0.64723,0.75832,0.959719,0,0,4,1.55556,1.1875,0.853333,0.6875,0.08,0,0,0,0,0.307692,0.119658,0.0913462,0.065641,0.0528846,0.00615385,0,0,0,0,0.643376,8.02878,8.00301,6.2326,6.17932,6.10528,6.09827,6.09452,5.999,20.8132,20.7588,20.694,20.6852,20.6779,20.5785,20.5785,20.48,3.51555,3.46707,2.70166,2.64932,2.57476,2.5661,2.55253,2.469,1.063,1.0368,0.973179,0.958916,0.882708,0.842586,0.628017,0.411752,9.21103,8.46955,8,7.73205,7,6.8218,6.40334,6,22.8333,22.3116,21.8354,21.6128,21.5795,20.5795,20.5795,19.8507,5.10187,4.68705,4.20205,3.95147,3.47,3.04803,2.69066,2.47,3.40228,3.06524,2.79605,2.22465,2.064,1.33734,1.064,1.064,4,0,1,0,3,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,3,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,2,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.835305,0,2.86117,"16409-45-3","dl-MENTHYL ACETATE","L-Menthyl acetate","(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate","CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O",-0.983,220674,"[(1R2S5R)-2-isopropyl-5-methyl-cyclohexyl] acetate","acetic acid [(1R2S5R)-5-methyl-2-propan-2-ylcyclohexyl] ester","[(1<I>R</I>2<I>S</I>5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexyl] acetate","[(1R2S5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate","[(1R2S5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate","acetic acid [(1R2S5R)-2-isopropyl-5-methyl-cyclohexyl] ester","InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-911-12H5-7H21-4H3/t9-11+12-/m1/s1","XHXUANMFYXWVNG-ADEWGFFLSA-N","C12H22O2",198.3,"CC1CCC(C(C1)OC(=O)C)C(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/220674","Train"
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(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate","CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C",-5.15,83975,"(13-dioxo-4567-tetrahydroisoindol-2-yl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate","22-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (13-dioxo-4567-tetrahydroisoindol-2-yl)methyl ester","(13-dioxo-4567-tetrahydroisoindol-2-yl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","(13-dioxo-4567-tetrahydroisoindol-2-yl)methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","[13-bis(oxidanylidene)-4567-tetrahydroisoindol-2-yl]methyl 22-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate","22-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (13-diketo-4567-tetrahydroisoindol-2-yl)methyl ester","InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(143)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h914-15H5-810H21-4H3","CXBMCYHAMVGWJQ-UHFFFAOYSA-N","C19H25NO4",331.4,"CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C","https://pubchem.ncbi.nlm.nih.gov/compound/83975","Train"
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octadecamethyl-","[(dimethyl-trimethylsilyloxysilyl)oxy-dimethylsilyl]oxy-[[(dimethyl-trimethylsilyloxysilyl)oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane","C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C",-2.4962,11171,"[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silyl]oxy-dimethyl-silane","InChI=1S/C18H54O7Si8/c1-26(23)19-28(78)21-30(1112)23-32(1516)25-33(1718)24-31(1314)22-29(910)20-27(45)6/h1-18H3","VWGDPBQTSZDFMX-UHFFFAOYSA-N","C18H54O7Si8",607.3,"C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11171","Train"
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"Row2644",0,0,0,0,1,0,0,0,0,0,0,8,1,12,0.6,2,6,25,22,0,0,0,0,16,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278.353,6.62745,42,20,42,20,1,0,0,226.477,56.3698,1.34214,4,0.00173611,12.7122,1.76471,1.88818,26,89.6944,91.2,0.282549,26.597,0.633263,40.8549,0.972736,41.4575,0.987083,52.224,1.24343,28.485,0.678213,88,270,140,7,400,44,3548,5806,3258,8135,20.2005,104.805,912,4.8,61.3949,38.8366,850,0,1669,19.4183,4.02319,1312,6578,26.589,142.349,2066,751.917,752.131,860.601,749.344,741.259,741.381,1157.24,2.42963,1.9443,1.94412,1.84426,1.94647,1.95326,1.95316,2.17116,2.13751,4.94474,26.4148,173.949,48.6667,2.43333,14.7947,9.70191,7.5583,5.8627,4.46202,3.31808,0.739734,0.485095,0.314929,0.202162,0.131236,0.0873179,12.185,7.13541,4.52453,2.82899,1.61303,0.969862,0.609252,0.356771,0.188522,0.0975513,0.0474419,0.0255227,14.7947,9.70191,7.5583,5.8627,4.46202,3.31808,1.07031,61.1826,3.19747,128.775,44.9288,16.5476,9.40564,5.57591,7.78203,370,192,9.6,1.52,17.68,62,584,76,0.5325,0.303935,0.16199,0.0882705,0.857143,2,0.432193,2.64644,3.34116,7.33675,634.82,6691.12,3.12193,4.2802,1.76096,4.87692,3.21839,2.02025,49.4024,0.38774,0.600285,1.08013,1.34214,56.3698,0.248898,4.05018,0.241627,2.16333,90.8601,0.401188,3.22898,0.389468,3.59447,150.968,0.66659,1.79785,0.647116,3.88018,162.968,0.719576,1.51214,0.698554,3.88018,162.968,0.719576,1.51214,0.698554,3.88018,162.968,0.719576,1.51214,0.698554,2.35107,1.79176,80.0906,80.1133,91.585,122.997,79.8195,78.9678,78.9806,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,159.181,159.229,183.644,251.718,158.604,156.791,156.818,0,0,61.8558,0,0,0,0,0,0,0,0,0,61.8558,0,0,0,0,0,0,0,24,29,34,38,34,32,28,25,18,60.75,95.875,145.813,137.625,160.969,133.688,161.156,117.375,344,1423.69,4.13863,12.174,39.2471,20.1059,20.2472,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,44,97,220,500,1153,2054,20,40,0,136,0,562,23.8385,30.9259,33.3355,34.991,32.8717,25.9359,23.1667,19.692,26.0266,35.7592,38.6731,36.3199,33.5005,33.4568,34.2287,30.9185,42.9798,75.8629,93.091,91.6917,83.91,70.052,82.9784,77.487,31.9038,43.6873,46.4058,40.4726,37.346,39.3949,39.7911,35.6897,0.816402,0.884579,0.600183,0.20156,0.486227,0.605599,0.672354,0.570367,0.699284,0.428121,0.296774,0.190346,0.285487,0.467604,0.637384,0.835939,0.76766,0.572712,0.428661,0.307488,0.519672,0.689927,0.866734,0.981582,0.874391,0.89098,0.894446,0.965076,1.01752,0.965699,0.954648,1.02066,0.0705089,0.0680928,0.0999258,0.124172,0.071278,0.0557926,0.0612968,0.0690974,0.210002,0.268618,0.513819,0.732454,0.600074,0.960969,0.788626,0.904122,0.213141,0.397952,0.608776,0.839142,0.996005,1.43443,1.29292,1.44406,0.684331,0.623632,1.19327,1.73426,0.926995,0.716579,0.597148,0.595507,2.5,2,1.375,0.862222,0.583333,0.243265,0.180556,0.139582,0.05125,0.0165289,0.131579,0.105263,0.0723684,0.0453801,0.0307018,0.0128034,0.00950292,0.00734641,0.00269737,0.000869944,0.418513,8.03108,8.02647,8.00313,8.00285,6.3148,6.1708,6.16979,6.16336,20.8964,20.7537,20.7508,20.7436,20.7401,20.6446,20.6446,20.6105,3.51826,3.51269,3.46715,3.4668,2.78293,2.64006,2.63688,2.63275,1.00752,1.007,0.901814,0.901807,0.629893,0.629201,0.412878,0.411309,9.28687,9.176,8.46584,8.3257,8.28288,7.51489,7.51292,7.31584,23.2074,22.2245,22.2223,22.1386,22.0228,21.2943,21.2616,21.127,5.34223,5.01528,4.70039,4.2297,4.22745,3.75415,3.74375,3.66629,4.06711,3.18806,3.15618,2.75365,2.73811,2.42568,2.21495,1.86701,2,6,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.78718,0.3,3.61801,"84-74-2","DIBUTYL PHTHALATE","Dibutyl phthalate","dibutyl benzene-1,2-dicarboxylate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",-4.6968,3026,"dibutyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dibutyl ester","dibutyl benzene-12-dicarboxylate","dibutyl benzene-12-dicarboxylate","dibutyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dibutyl ester","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H3-611-12H21-2H3","DOIRQSBPFJWKBE-UHFFFAOYSA-N","C16H22O4",278.34,"CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","https://pubchem.ncbi.nlm.nih.gov/compound/3026","Train"
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"Row2712",0,0,0,1,2,0,0,0,0,0,0,8,4,7,0.291667,2,6,29,21,0,0,0,0,17,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,303.363,7.05495,43,22,45,24,3,0,0,233.329,63.6038,1.47916,8,0.000385802,15.7204,1.88571,2.04329,36,99.2569,92.8182,0.232339,28.0033,0.651239,42.0667,0.978295,42.8219,0.995857,53.616,1.24688,29.1222,0.67726,116,312,240,17,503,48.5,4398,7220,4469,11568,21.2451,126.712,1021,4.41991,77.5512,49.1657,846.198,63.9532,1695.5,24.5829,3.38741,1947,10974,19.3337,128.431,7028,855.393,855.646,986.608,851.369,843.204,841.253,1289.12,1.671,2.21051,2.21029,2.08758,2.21463,2.22053,2.22367,2.40732,2.03847,5.29671,28.7519,130.547,51.8333,2.35606,15.6899,10.6134,9.43014,8.36404,6.83828,5.37075,0.713176,0.442225,0.277357,0.177958,0.110295,0.0706678,12.8977,7.67308,6.05842,4.95546,3.76687,2.65451,0.586258,0.319712,0.178189,0.105435,0.060756,0.0349277,15.6899,10.6134,9.43014,8.36404,6.83828,5.37075,0.959135,67.3889,3.32199,176.451,50.0684,15.3541,6.29038,2.87714,4.39013,379,178,8.09091,1.09917,14.8347,64,634,68,0.582305,0.359083,0.19447,0.104119,1,2,0.405403,2.36779,3.13204,7.64292,723.502,7803.42,4.27761,4.43235,1.74917,4.96623,3.00274,2.07402,34.2531,0.263349,0.397318,0.771088,1.47916,63.6038,0.272593,3.94711,0.262083,2.46445,105.971,0.45417,2.96182,0.43666,4.2778,183.945,0.78835,1.14847,0.757957,4.67592,201.065,0.861721,0.750341,0.828498,4.87953,209.82,0.899242,0.546739,0.864573,4.87953,209.82,0.899242,0.546739,0.864573,2.50576,5.04986,80.002,80.0256,92.297,120.907,79.6233,78.8708,78.6801,1.14286,1.13955,-0.570459,-5.6961,1.19607,1.30151,1.32852,159.251,159.301,185.613,247.832,158.463,156.847,156.476,0,41.6091,111.438,0,0,0,0,0,0,0,0,41.6091,111.438,0,73.1762,0,0,0,0,0,34,47,62,76,83,88,83,79,76,72.75,107.625,152.438,149.313,177.688,164.188,199.5,239.688,906,2544.69,2.80871,18.477,44.7354,22.0455,22.2836,0,18,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,58,139,340,829,2043,3455,22,48,0,184,10,858,28.253,41.8069,46.0478,44.7317,40.0613,34.9443,28.8568,22.9477,28.9488,44.6977,54.0407,51.8001,44.6873,41.4239,39.8153,33.6166,46.6032,86.7253,116.533,133.408,121.573,100.203,91.4659,90.5221,35.3458,53.4151,61.4815,55.6394,48.1114,47.0559,48.0446,40.8269,0.51146,0.528978,0.351423,0.367555,0.152193,0.58107,0.392264,0.331026,0.472522,0.464668,0.690347,0.346367,0.548203,0.658617,0.488054,0.779866,0.635999,0.660418,0.757383,0.4243,0.531341,0.825163,0.67202,0.904254,0.86955,0.914761,0.952243,1.05936,1.02184,0.961433,0.929923,0.941597,0.0707386,0.0547301,0.0858701,0.0775252,0.089505,0.0646329,0.0597366,0.0701879,0.419046,0.453068,0.517525,0.734093,0.886739,0.435408,0.712718,0.504028,0.530087,0.663226,0.639472,0.915167,0.993889,0.830525,0.991611,0.741686,1.09722,0.854683,0.993416,0.891873,1.37506,0.861924,1.55258,1.78879,4,2.88889,2.06944,1.24944,0.948056,0.584535,0.277813,0.140857,0.0778086,0.0246914,0.190476,0.137566,0.098545,0.0594974,0.0451455,0.027835,0.0132292,0.00670749,0.00370517,0.00117578,0.583883,8.03126,8.02659,8.00375,8.00298,7.0317,6.30918,6.20474,6.16489,20.89,20.7947,20.748,20.7275,20.7227,20.7023,20.6049,20.5859,3.51859,3.51289,3.46843,3.46704,2.99554,2.77802,2.66358,2.63245,1.01313,0.895574,0.883452,0.628231,0.626166,0.412629,0.411287,-0.0285846,9.27581,9.18018,8.67997,8.44964,8.30295,8.26298,7.35027,7.28876,23.1216,22.7889,22.117,22.0929,21.8576,21.8042,21.1025,20.8954,5.27774,5.13356,4.86614,4.73929,4.17699,3.9098,3.69474,3.68918,3.96161,3.52878,3.1397,3.01879,2.60674,2.52921,2.2383,2.14425,2,0,0,0,3,4,0,5,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,3,1,0,2,0,0,3,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,5,1,0,0,0,0,0,1,0,0,0,2,1,0,1,0,0,2,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.761772,0.25,2.41357,"50-36-2","COCAINE","Cocaine","methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)[N@@]2C",-6.719,5760,"methyl (2R3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","(2R3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester","methyl (2<I>R</I>3<I>S</I>)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","methyl (2R3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate","methyl (2R3S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate","(2R3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester","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/h3-712-15H8-10H21-2H3/t12?13?14-15+/m0/s1","ZPUCINDJVBIVPJ-PFSRBDOWSA-N","C17H21NO4",303.35,"CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/5760","Train"
"Row5",0,0,0,0,3,0,0,0,0,0,0,20,3,16,0.444444,1,18,48,22,0,0,0,0,26,1,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,530.372,9.47093,56,34,58,36,3,1,3,325.212,94.8929,1.69452,11,0.00000928097,23.1751,1.82143,1.97708,51,184.045,229.471,0.241377,39.9369,0.713158,55.9255,0.998669,57.251,1.02234,69.36,1.23857,46.5545,0.831331,170,541.067,316,20,875.13,75.25,16216,29402.5,16462,52795.9,31.7887,8196.29,3901,6.95365,136.745,77.1846,3315.33,164.597,10143.5,38.5923,5.95301,5337,35717,43.4609,420.574,18188,3003.36,3001.32,3504.67,3013.43,2978.98,2980.39,4811.57,1.51509,1.41283,1.41342,1.34648,1.40906,1.41255,1.41267,1.53002,4.26236,6.04802,47.9288,185.388,88.0648,2.59014,24.6646,16.2613,14.7673,11.1584,9.47966,7.21493,0.725428,0.451702,0.301374,0.185973,0.124732,0.0810666,20.0377,11.2409,8.6594,5.47509,3.65231,2.31959,0.589344,0.312247,0.176722,0.0912516,0.0480567,0.0260629,24.1646,15.9726,14.3591,10.8697,9.31299,6.97923,0.93674,111.052,4.38473,300.781,72.9737,25.6836,11.969,7.28055,9.04138,1013,486,14.2941,2.16955,40.436,163,2260,178,0.576401,0.323458,0.176476,0.0931989,0.9,2,0.299263,3.23764,3.93621,8.87088,2208.22,34605.3,4.396,5.05413,1.76109,6.10388,3.75589,2.26806,67.3677,0.197279,0.314892,0.527158,1.69452,94.8929,0.291788,4.11284,0.276462,2.63712,147.678,0.454099,3.17024,0.430249,4.2422,237.563,0.730487,1.56516,0.69212,4.83362,270.683,0.832327,0.973738,0.78861,5.17325,289.702,0.89081,0.634103,0.844022,5.17325,289.702,0.89081,0.634103,0.844022,2.38029,5.37528,182.837,182.67,214.538,298.759,183.756,181.618,181.731,2.6381,2.72479,-0.802303,-9.53931,2.05317,2.20684,2.1966,363.646,363.31,429.878,607.057,365.459,361.03,361.266,0,0,333.05,0,0,0,0,0,0,0,0,0,333.05,0,0,0,0,0,0,0,49,60,76,89,89,105,106,106,102,131.75,224.375,368.438,389.313,549.75,729,835.875,1078.17,1718,35287.5,20.5399,378.512,68.305,34.0448,34.1695,0,24,0,0,24,0,11,0,38,0,0,64,0,44,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,0,0,0,0,0,0,0,36,85,194,461,1067,2538,4415,34,72,0,268,0,1188,47.1526,72.0018,74.9007,72.3201,71.9731,62.8317,69.7626,67.4322,41.0812,59.4019,68.8413,69.4569,68.9775,67.2844,65.9746,63.6408,60.9393,104.893,130.592,145.427,148.125,140.18,134.625,133.204,57.8608,83.022,94.3666,89.5847,86.2891,87.7792,89.7907,86.7812,0.432603,0.490867,0.340519,0.0943004,0.108702,0.23793,0.315946,0.24037,0.378334,0.590379,0.305456,0.584332,0.644653,0.245167,0.608081,0.504963,0.644786,0.727828,0.593556,0.584797,0.695014,0.643372,0.716726,0.680745,0.110032,0.165899,0.143214,0.124063,0.153812,0.104125,0.164912,0.150857,0.650195,0.90376,0.882201,0.461956,0.424503,0.518356,0.942231,1.06308,0.365481,0.327829,0.505612,0.795298,0.524797,0.567535,0.719775,0.619712,0.583315,0.445224,0.840517,0.927701,0.627912,1.23157,1.03477,0.953296,0.554532,0.573155,0.824798,1.00435,1.03631,0.851949,0.921402,1.13241,8,3.33333,2.625,1.90667,1.10417,1.19592,0.498264,0.514235,0.31625,0.231099,0.242424,0.10101,0.0795455,0.0577778,0.0334596,0.03624,0.0150989,0.0155829,0.00958333,0.007003,0.597725,35.0004,9.00912,8.999,8.02911,8.011,8.0088,8.00297,7.08908,26.5238,20.9041,20.8842,20.878,20.787,20.7563,20.7308,20.7282,3.93789,3.919,3.5158,3.48181,3.47874,3.46706,3.08956,2.98926,0.873151,0.63508,0.62976,0.628925,0.411863,0.295,0.265765,-0.0833809,35.0346,9.68381,9.25511,9.09259,9,8.84446,8.65763,8.41807,26.7001,23.1792,23.1526,23.0084,22.5566,22.2598,21.9124,21.8586,5.30717,5.25097,5.15488,5.01319,4.87787,4.703,4.42784,4.32471,4.10467,3.99458,3.97126,3.43242,3.38467,3.11182,2.82382,2.73393,2,0,4,0,0,0,0,12,6,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,6,2,0,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,1,0,12,2,4,0,0,0,0,2,0,3,0,0,1,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5.58496,-0.758471,0.5,5.07839,"160791-64-0","ZXI 8901","Brofluthrinate","[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate","CC(C)C(C(=O)OC(C#N)c1cccc(c1)Oc1ccc(Br)cc1)c1ccc(cc1)OC(F)F",-8.9208,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Validation"
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"Row41",0,0,0,1,2,0,0,0,0,0,0,17,4,8,0.32,1,16,34,12,0,0,0,0,16,1,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.732,9.5352,35,23,37,25,3,0,1,179.525,60.8957,1.73988,8,0.000272804,16.4135,1.89041,2.04139,32,109.823,120.957,0.288063,25.6435,0.73267,35.5882,1.01681,36.3563,1.03875,44.392,1.26834,29.6419,0.846912,120,392.605,226,17,671.653,51.8333,5968,10960.4,6112,19956.9,23.0039,216.391,1391,5.49802,77.948,49.2685,1071.17,77.5786,3003.5,24.6342,4.51072,2329,14333,19.5848,156.936,9850,949.606,949.747,1191.13,953.077,936.485,937.513,1757.2,1.37932,1.95282,1.95283,1.81977,1.94857,1.95609,1.95583,2.16093,2.68954,3.74934,28.6223,135.271,57.3457,2.49329,16.397,11.008,10.3553,8.15039,6.27762,5.20205,0.712912,0.440322,0.295865,0.189544,0.116252,0.0776426,12.7498,7.09336,5.1632,3.22224,1.98947,1.30447,0.554341,0.283734,0.14752,0.0749358,0.036842,0.0194697,16.0636,10.8156,10.0831,7.9756,6.12115,5.03447,0.851203,73.2361,3.60095,175.304,53.6356,15.6539,6.48373,3.75417,4.41286,533,251,10.913,1.83743,21.9509,90,712,77,0.58882,0.326427,0.159163,0.0913228,1,2,0.393353,2.93533,3.59276,7.69849,908.969,10708.6,4.17574,4.49356,1.81136,5.37179,3.42536,2.07208,35.7026,0.196028,0.314769,0.516164,1.73988,60.8957,0.339205,3.38941,0.314992,2.78324,97.4133,0.542617,2.34605,0.503884,4.14624,145.119,0.808348,0.983039,0.750647,4.47914,156.77,0.873249,0.65014,0.810916,4.59343,160.77,0.89553,0.535854,0.831606,4.76486,166.77,0.928952,0.364425,0.862642,2.41243,5.15906,85.8482,85.8572,107.691,158.783,86.3148,84.8019,84.9582,2.03992,2.05003,-0.660308,-5.90709,1.64783,1.83458,1.73085,169.657,169.664,216.042,323.473,170.982,167.769,168.186,0,42.0843,119.517,0,0,0,0,0,0,0,0,42.0843,119.517,0,0,91.8657,0,0,0,0,35,43,54,67,68,78,87,83,90,112.625,205.313,352.125,454.359,687.867,1044.04,1161.84,1733.27,1097,26633.7,24.2786,287.938,46.7765,23.0356,23.2236,0,27,0,0,0,5,0,0,54,0,0,0,49,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,60,138,329,769,1833,3177,23,50,0,190,10,848,30.9752,47.0227,45.0625,37.7777,35.4782,29.0512,24.7334,24.3346,26.4455,37.608,38.5646,33.6889,30.7738,28.5066,24.5804,21.2299,40.5044,65.9228,80.5691,71.8034,63.0447,61.0077,51.9366,44.1107,38.9095,54.9042,54.8046,46.848,43.8385,39.3983,35.3234,31.6411,0.248051,0.378847,0.205305,0.0113499,-0.0277574,0.156957,0.560763,0.618169,0.257447,0.286953,0.472807,0.438382,0.495729,0.410867,0.443912,0.242576,0.610614,0.454708,0.518026,0.571952,0.6106,0.636203,0.710652,0.591455,0.307336,0.44527,0.447165,0.470294,0.470833,0.451678,0.390506,0.554928,0.438884,0.511389,0.581805,0.641799,0.702995,0.363516,0.535019,1.04178,0.322059,0.644739,0.747946,0.56461,0.636294,0.506146,0.398553,0.533265,0.614779,0.783664,0.81576,0.662201,0.760095,0.691859,0.624634,0.932182,0.927506,0.817822,1.05745,1.47439,1.5794,1.07493,0.500185,0.685432,6,2.22222,1.47917,1.11556,0.667222,0.434376,0.214427,0.20864,0.12125,0.121932,0.272727,0.10101,0.0672348,0.0507071,0.0303283,0.0197444,0.0097467,0.00948365,0.00551136,0.00554238,0.572036,17.0011,8.03065,8.0254,8.00975,8.00559,7.99914,7.04334,6.30462,22.4559,20.8893,20.8768,20.7317,20.7286,20.7285,20.7275,20.7268,3.51802,3.51157,3.4801,3.47249,3.45915,3.29584,3.01411,2.76942,1.08993,0.959763,0.651317,0.644477,0.624707,0.597455,0.411537,-0.031567,17.0924,9.56744,9.1983,8.94494,8.74966,8.246,8.05379,8,23.3604,23.0727,22.7069,22.1861,21.9013,21.8674,21.8042,21.5957,5.61355,5.22487,5.01598,4.80567,4.5141,4.18593,4.0302,3.69474,4.15394,3.95667,3.42839,3.26965,2.96287,2.80962,2.60674,2.48726,1,0,1,0,0,0,0,7,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,5,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,7,0,4,0,0,0,0,1,0,0,1,1,0,0,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.08746,-0.236717,0.64,2.85777,"113158-40-0","FENOXAPROP-P","Fenoxaprop-P","(2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid","C[C@H](Oc1ccc(cc1)Oc1[n]c2ccc(Cl)cc2o1)C(O)=O",-5.8697,13309797,"(2S)-2-[4-[(6-chloro-13-benzoxazol-2-yl)oxy]phenoxy]propanoic acid","(2S)-2-[4-[(6-chloro-13-benzoxazol-2-yl)oxy]phenoxy]propanoic acid","(2<I>S</I>)-2-[4-[(6-chloro-13-benzoxazol-2-yl)oxy]phenoxy]propanoic acid","(2S)-2-[4-[(6-chloro-13-benzoxazol-2-yl)oxy]phenoxy]propanoic acid","(2S)-2-[4-[(6-chloranyl-13-benzoxazol-2-yl)oxy]phenoxy]propanoic acid","(2S)-2-[4-[(6-chloro-13-benzoxazol-2-yl)oxy]phenoxy]propionic acid","InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H1H3(H1920)/t9-/m0/s1","MPPOHAUSNPTFAJ-VIFPVBQESA-N","C16H12ClNO5",333.72,"CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13309797","Validation"
"Row42",0,0,0,1,1,0,0,0,0,0,0,11,2,13,0.541667,0,11,29.5,12,0,0,0,0,13,3,1,4,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,373.161,10.6617,35,23,36,24,2,0,6,179.525,73.6447,2.10414,8,0.000578704,14.9094,1.73585,1.91217,32,106.504,104.609,0.236544,24.9773,0.713636,36.9882,1.05681,37.9231,1.08352,43.128,1.23223,25.8327,0.738077,116,454.21,216,15,674.306,55.1667,4925,10339.1,4779,19605.9,22.2687,1086.45,1203,4.75494,79.6127,49.2475,1073,39.6654,2091.5,24.6237,3.26059,1669,7596,29.9873,192.255,3146,943.927,940.586,1138.1,955.9,947.607,946.171,1582.28,1.98559,2.05183,2.05546,1.87566,2.03792,2.04253,2.04506,2.30909,5.71083,5.06887,42.1478,102.567,68.4414,2.97571,17.0352,10.7925,10.3876,7.9366,5.41614,3.70798,0.74066,0.449689,0.305517,0.198415,0.123094,0.0756731,12.9462,7.05452,5.4231,3.49943,2.40239,1.38657,0.56288,0.293938,0.159503,0.0874858,0.0545998,0.0282974,16.3685,10.4076,9.86822,7.54052,4.98245,3.45594,0.881815,76.7581,3.35663,174.164,60.3904,17.9948,7.47918,4.80783,5.85157,369,183,7.95652,1.10019,17.138,68,842,71,0.59529,0.333083,0.14303,0.0697748,1,2,0.393353,2.41359,3.15744,7.78505,798.832,9365.41,4.08878,4.49617,1.89732,5.01497,2.97169,2.1006,44.8156,0.304876,0.463138,0.884575,2.10414,73.6447,0.41022,3.02515,0.391464,3.11733,109.107,0.607752,2.01195,0.579965,4.59343,160.77,0.89553,0.535854,0.854585,4.822,168.77,0.940093,0.307282,0.89711,4.90071,171.525,0.955438,0.228571,0.911754,4.90071,171.525,0.955438,0.228571,0.911754,2.37226,3.4012,84.3862,84.0599,102.467,147.085,85.5378,84.7718,84.6756,3.30602,3.4702,-0.977451,-11.4042,2.56554,2.73061,2.63691,165.466,164.65,205.911,305.574,168.51,166.813,166.714,0,59.0003,72.4095,0,0,0,0,0,0,0,0,59.0003,72.4095,0,0,0,0,0,0,0,34,40,44,49,55,58,58,54,43,79.625,121.438,158.063,182.5,212.469,282.938,361.688,404.156,517,2585.18,5.00036,23.3198,45.4738,23.1078,23.2521,0,15,0,0,90,42,0,0,0,0,0,6,12,0,0,0,0,0,0,0,0,0,0,0,0,0,12,68,0,0,4,0,0,0,0,0,24,58,132,314,728,1730,3009,23,48,0,184,10,828,33.1059,53.9304,56.5293,52.3082,48.3749,56.7745,67.1943,50.6167,24.6974,37.0192,40.6478,40.0061,39.9455,40.1298,37.4385,26.4249,40.5408,75.5717,92.1651,88.4549,96.2517,95.1215,93.1955,74.7116,34.2528,50.844,55.1996,56.291,51.5366,53.046,47.5694,29.829,0.202697,0.439242,0.415182,0.338181,-0.20339,-0.0529258,-0.256541,-0.244572,0.52984,0.530644,0.765657,0.836627,0.496018,0.407936,0.446434,0.317534,0.631254,0.723738,0.843311,0.905627,0.534185,0.456975,0.33225,0.125878,0.150647,0.269314,0.349394,0.555694,0.265816,0.278501,0.505133,0.525932,0.561896,0.696993,0.87905,0.792947,0.547564,0.862714,0.998062,1.09594,0.619916,0.534869,0.651217,0.805934,0.82273,0.664864,0.614851,0.697854,0.707872,0.83922,0.953872,1.07304,0.9636,0.684387,0.278138,0.274325,0.8768,0.60628,0.657352,0.989671,1.51843,1.54331,2.08009,2.06689,6.5,3.33333,1.53472,1.00833,0.847222,0.768209,0.593785,0.348954,0.145324,0,0.295455,0.151515,0.0697601,0.0458333,0.0385101,0.0349186,0.0269902,0.0158616,0.00660564,0,0.685449,17.0021,17.0001,9.01152,9.00666,8.999,8.999,8.00991,7.17964,22.4571,22.4547,20.8892,20.7651,20.7258,20.6881,20.6827,20.5942,3.94129,3.93429,3.919,3.919,3.47948,3.29793,3.29389,3.13946,0.620155,0.295,0.295,0.271105,0.26058,0.130901,-0.033538,-0.1674,17.0936,17.0913,9.8192,9.48295,9.21886,9,9,8.65695,23.4915,23.0261,22.5815,22.0893,21.8853,21.5849,21.457,21.2958,5.34428,5.30321,5.18837,4.67642,4.47632,4.20613,3.96367,3.92,4.11381,3.36737,3.20883,3.10166,2.95742,2.55694,2.03432,1.98725,0,2,2,1,0,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,5,0,1,1,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,6,1,2,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.88264,-0.557648,0.458333,2.50524,"112281-77-3","Tetraconazole","Tetraconazole","1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole","FC(F)C(F)(F)OCC(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl",-5.8697,80277,"1-[2-(24-dichlorophenyl)-3-(1122-tetrafluoroethoxy)propyl]-124-triazole","1-[2-(24-dichlorophenyl)-3-(1122-tetrafluoroethoxy)propyl]-124-triazole","1-[2-(24-dichlorophenyl)-3-(1122-tetrafluoroethoxy)propyl]-124-triazole","1-[2-(24-dichlorophenyl)-3-(1122-tetrafluoroethoxy)propyl]-124-triazole","1-[2-(24-dichlorophenyl)-3-[1122-tetrakis(fluoranyl)ethoxy]propyl]-124-triazole","1-[2-(24-dichlorophenyl)-3-(1122-tetrafluoroethoxy)propyl]-124-triazole","InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(1819)12(16)17/h1-36-812H4-5H2","LQDARGUHUSPFNL-UHFFFAOYSA-N","C13H11Cl2F4N3O",372.14,"C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F","https://pubchem.ncbi.nlm.nih.gov/compound/80277","Validation"
"Row46",0,0,0,0,3,0,0,0,0,0,0,19,4,14,0.424242,2,17,43.5,22,0,0,0,0,22,3,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,443.892,8.37533,53,31,55,33,3,0,1,303.58,91.0003,1.71699,9,0.0000196879,21.671,1.87879,2.01187,43,167.692,228.903,0.298375,36.6766,0.692011,52.7569,0.995413,53.8219,1.01551,66.44,1.25358,39.8675,0.752217,154,475.605,268,18,763.653,68.8333,14881,25186.8,15209,42825.9,30.3594,1243.39,3548,7.63011,113.858,66.6811,2930.48,159.138,10512,33.3406,6.93302,5084,38436,34.069,333.996,21625,2556.72,2557.53,3223.96,2550.35,2509.3,2503.36,4810.54,1.27117,1.30565,1.30562,1.21612,1.30478,1.30877,1.31043,1.43851,2.14728,5.00472,32.4889,245.013,71.0123,2.29072,22.217,14.9019,13.462,10.2343,7.84771,6.5487,0.716676,0.451572,0.305955,0.196813,0.124567,0.0818588,18.1271,9.94992,7.15048,4.07428,2.61326,1.73598,0.584746,0.301513,0.162511,0.0783516,0.0414803,0.0216998,21.8836,14.7094,13.1899,10.0595,7.69124,6.37391,0.904538,98.0218,4.42039,250.062,77.9313,22.9468,11.0513,7.17496,8.18036,1039,495,15.9677,2.68054,42.7201,171,1795,172,0.573963,0.308888,0.15236,0.0865065,0.909091,2,0.319626,3.44471,4.12912,8.55011,1920.04,30335.8,4.5671,4.91894,1.90029,5.82969,3.92907,2.21137,57.0774,0.160434,0.266271,0.403182,1.71699,91.0003,0.299757,4.01093,0.284579,2.60307,137.963,0.454452,3.12485,0.431441,4.36602,231.399,0.762234,1.3619,0.723639,4.64709,246.296,0.811304,1.08083,0.770224,4.96821,263.315,0.867367,0.759711,0.823448,4.87582,258.419,0.851238,0.852099,0.808135,2.38203,5.34711,172.072,172.123,217.574,325.647,171.784,169.015,168.635,2.32563,2.33497,-0.853857,-6.59059,1.9702,2.14858,2.10218,342.016,342.108,436.002,657.885,341.822,336.099,335.426,0,0,262.372,0,0,0,0,0,0,0,0,0,262.372,0,0,0,155.978,0,0,0,44,52,63,80,79,90,102,110,106,128,220,402.25,498.469,746.969,1150.27,1698.46,1898.7,1870,65254.2,34.8953,714.687,62.6708,31.0291,31.1551,32,116,0,0,0,28,0,0,52,0,0,0,67,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,77,173,403,921,2150,3788,31,66,0,242,0,1050,40.8383,57.9626,59.93,50.9496,50.4468,44.233,40.59,39.0145,36.8787,51.0697,54.4796,50.2571,50.0364,47.8846,41.7802,39.9653,58.7022,98.1031,119.763,110.155,102.327,117.892,101.221,80.3054,52.0701,71.9793,75.3298,67.8604,66.974,62.7529,54.8298,53.7348,0.278668,0.227606,0.348301,0.115972,0.0912763,0.287916,0.322629,0.416235,0.241428,0.311665,0.263069,0.616766,0.605766,0.255727,0.361423,0.431399,0.492604,0.416606,0.39111,0.741145,0.668097,0.388896,0.607016,0.647586,0.504281,0.610802,0.631076,0.602114,0.659925,0.580205,0.608472,0.595179,0.341154,0.422692,0.431461,0.504953,0.48105,0.333217,0.272178,0.358384,0.46263,0.721622,0.726469,0.393837,0.47163,0.744585,0.535923,0.669887,0.705954,0.798756,0.833602,0.507598,0.47905,0.854749,0.829968,1.0278,1.12043,1.2698,1.01591,1.45496,1.46922,1.01211,0.963598,0.682615,7,2.88889,1.5,1.72889,0.631944,0.626122,0.350694,0.279164,0.21375,0.148658,0.233333,0.0962963,0.05,0.0576296,0.0210648,0.0208707,0.0116898,0.00930545,0.007125,0.00495528,0.51227,17.0011,8.02955,8.01534,8.01043,8.00885,8.00294,7.05248,7.03669,22.4559,20.8899,20.8769,20.7417,20.7349,20.7306,20.7285,20.7279,3.51645,3.48973,3.4816,3.47909,3.46688,3.29589,3.04452,2.99648,0.65393,0.636195,0.629517,0.623732,0.411792,-0.0273483,-0.0353567,-0.0418352,17.0924,9.27942,9.24641,9.11524,8.95392,8.78037,8.31469,8.15691,23.362,23.0731,22.7187,22.1942,22.1585,22.1154,21.8871,21.8388,5.47113,5.2429,5.09736,4.9939,4.83021,4.54242,4.27809,4.23238,4.11756,3.95959,3.46212,3.31244,3.12735,3.0416,2.8519,2.72189,3,2,1,0,0,0,0,8,6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,5,3,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,8,0,4,0,0,1,0,1,0,0,0,3,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.44294,-0.703176,0.515152,3.36676,"111479-05-1","PROPAQUIZAFOP","Propaquizafop","2-[(isopropylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate","CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1c[n]c2cc(Cl)ccc2[n]1",-11.4815,16213016,"2-(isopropylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","(2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid 2-(propan-2-ylideneamino)oxyethyl ester","2-(propan-2-ylideneamino)oxyethyl (2<I>R</I>)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate","(2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propionic acid 2-(isopropylideneamino)oxyethyl ester","InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-912-1315H10-11H21-3H3/t15-/m1/s1","FROBCXTULYFHEJ-OAHLLOKOSA-N","C22H22ClN3O5",443.9,"CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/16213016","Validation"
"Row47",0,0,0,0,3,0,0,0,0,0,0,14,3,9,0.310345,2,12,37,22,0,0,0,0,21,1,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,387.868,7.91568,49,27,51,29,3,0,1,275.121,76.7746,1.56683,8,0.0000682009,19.1861,1.90588,2.0352,42,132.058,136,0.221838,33.4459,0.682568,48.1333,0.982313,48.9069,0.9981,60.88,1.24245,37.9445,0.774379,136,371.605,252,17,590.653,58.8333,7741,12579.9,7851,20215,25.552,184.101,1836,5.23077,102.011,60.8472,1503.67,93.3304,3490.5,30.4236,3.23531,2784,14605,27.6745,239.117,7087,1421.25,1421.12,1565.26,1426.74,1421.14,1417.62,1714.87,1.66894,1.93224,1.93231,1.84631,1.92786,1.93211,1.93223,2.03365,1.66694,5.84579,23.7319,151.821,58.5123,2.16712,19.2254,13.1177,11.2047,9.5992,7.59812,6.24379,0.712052,0.452335,0.287299,0.18822,0.120605,0.0780474,16.1613,9.06598,6.50876,4.69232,3.09103,2.12317,0.598568,0.31262,0.166891,0.0920062,0.0490639,0.0265397,18.8921,12.9253,10.9325,9.40675,7.48701,6.10107,0.93786,86.2647,3.77194,227.378,66.7305,19.7404,9.26494,4.83222,6.77386,523,250,9.25926,1.3251,23.4815,88,1296,98,0.568474,0.342301,0.181328,0.101032,1,2,0.352214,2.64031,3.35506,8.25149,1177.63,15149.7,4.20841,4.7242,1.90542,5.49477,3.19349,2.17865,44.8745,0.233536,0.356044,0.675185,1.56683,76.7746,0.279058,4.04788,0.266348,2.42055,118.607,0.431109,3.19416,0.411473,4.18785,205.205,0.745871,1.42686,0.711899,4.40734,215.96,0.784963,1.20737,0.74921,4.64512,227.611,0.827313,0.969587,0.789632,4.72676,231.611,0.841852,0.887955,0.803509,2.40625,5.37528,109.31,109.299,121.51,135.718,109.845,109.353,109.112,1.78992,1.80076,-0.541887,-4.4566,1.38911,1.54846,1.44513,217.398,217.363,243.563,275.893,218.858,217.828,217.378,0,0,251.37,0,0,0,0,0,0,0,0,0,251.37,0,0,0,0,0,0,0,39,51,63,80,82,93,99,102,98,112.5,186.75,326.75,413,592.969,815.063,1031.84,1130.58,959,7460.34,7.77929,73.3057,54.7832,27.0702,27.2329,0,18,0,0,0,8,0,0,44,0,0,0,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,68,158,374,883,2101,3640,27,58,0,214,0,964,35.6206,49.8732,54.7552,50.4915,51.3969,54.0356,57.206,55.8045,34.1062,49.2597,57.5822,58.6356,58.741,58.9413,60.4824,58.6829,53.2672,92.412,109.633,115.486,125.474,120.155,124.393,131.661,48.7385,70.991,82.2646,81.2104,80.7163,81.0496,81.8362,76.8675,0.519968,0.626126,0.636053,0.474843,0.342784,0.291726,0.388447,0.159927,0.341218,0.245125,0.426029,0.390245,0.330015,0.367054,0.601041,0.546941,0.476489,0.509566,0.667148,0.599921,0.575692,0.619785,0.820009,0.687825,0.534101,0.562864,0.574531,0.522555,0.522306,0.566812,0.653566,0.834212,0.315096,0.422045,0.394348,0.262114,0.254484,0.441135,0.624027,0.853294,0.592873,0.524095,0.413531,0.561272,0.511498,0.490198,0.429398,0.834074,0.693996,0.792526,0.694074,0.855292,0.825438,0.794024,0.809577,1.25475,0.770281,0.739147,0.600533,0.780623,1.10162,1.25238,1.03312,1.53266,5,3.33333,1.5,1.46667,1.13889,0.689796,0.463542,0.344167,0.240625,0.0990715,0.192308,0.128205,0.0576923,0.0564103,0.0438034,0.0265306,0.0178285,0.0132372,0.00925481,0.00381044,0.54908,17.0011,8.02254,8.01305,8.00947,8.00913,7.02912,6.33475,6.29599,22.4559,20.9156,20.8762,20.818,20.7279,20.7275,20.7268,20.7152,3.50446,3.48589,3.47938,3.47933,3.29587,2.98754,2.8016,2.7631,1.05832,1.0007,0.964,0.62551,0.619378,0.617263,0.414891,-0.0250426,17.0924,9.14106,9.08847,8.82554,8.68273,8.61284,8.25264,8,23.4041,23.2089,22.8307,22.3888,21.942,21.8465,21.8042,21.8015,5.33518,5.15746,5.05145,4.71976,4.55026,4.42636,4.19949,3.88581,4.16629,3.96216,3.58359,3.13771,2.94725,2.78592,2.74509,2.60674,2,0,0,0,4,0,0,7,5,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,5,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,7,2,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,2,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,5.20945,-0.769289,0.413793,3.16692,"110488-70-5","DIMETHOMORPH","Dimethomorph","3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one","COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1",-8.1319,86298,"3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-morpholino-prop-2-en-1-one","3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one","3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one","3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one","3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-morpholin-4-yl-prop-2-en-1-one","3-(4-chlorophenyl)-3-(34-dimethoxyphenyl)-1-morpholino-prop-2-en-1-one","InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-813-14H9-12H21-2H3","QNBTYORWCCMPQP-UHFFFAOYSA-N","C21H22ClNO4",387.9,"COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC","https://pubchem.ncbi.nlm.nih.gov/compound/86298","Validation"
"Row50",0,0,0,0,3,0,0,0,0,0,0,12,6,1,0.0588235,0,12,23,7,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,263.093,11.9588,22,15,24,17,3,0,1,98.1075,33.4365,1.51984,5,0.00283506,11.7314,2.09302,2.18604,24,56.728,44.5333,0.246149,17.1804,0.780927,21.8392,0.992692,22.3239,1.01472,27.376,1.24436,22.2058,1.00936,82,215.067,166,14,418.13,31.75,1551,2475.33,1609,3776.11,14.6946,7.4162,334,3.18095,45.4119,31.9881,217.571,23.6533,417.5,15.994,1.49518,1180,7396,2.58493,31.4718,4149,225.731,225.527,276.717,234.079,230.672,231.77,375.961,1.71363,3.56047,3.56122,3.36724,3.52625,3.53822,3.53323,3.82711,0.866986,2.34164,9.49689,52.5959,30.3981,2.02654,10.2507,7.34334,6.60814,5.81769,4.9557,4.2569,0.683381,0.431961,0.275339,0.176294,0.112629,0.0721509,9.32191,5.36984,4.07229,2.83641,1.94464,1.3162,0.621461,0.315873,0.169679,0.0859517,0.0441964,0.0223084,9.75071,7.05466,6.23735,5.45928,4.64951,4.02318,0.94762,54.0646,2.7652,105.595,25.3422,9.09786,3.45274,1.48949,2.09417,193,87,5.8,0.906667,6.76444,35,143,21,0.582619,0.349154,0.195337,0.111987,0.75,2,0.520919,1.93291,2.61114,6.52602,274.169,2179.69,3.50689,3.88622,1.68948,4.60997,2.61977,1.86386,18.6784,0.305207,0.442705,0.943722,1.51984,33.4365,0.340815,2.93959,0.309736,2.05431,45.1949,0.460667,2.40512,0.418659,2.82688,62.1913,0.63391,1.63255,0.576104,3.4474,75.8428,0.773058,1.01203,0.702563,3.69785,81.3526,0.829219,0.761586,0.753603,3.97057,87.3526,0.890377,0.488858,0.809183,2.43927,5.31812,30.7382,30.7096,37.6242,50.6201,32.0106,31.5541,31.7305,1.32857,1.34822,-0.155761,-1.51579,0.655955,0.737795,0.65902,61.1063,61.1175,75.4042,102.756,63.735,62.7797,63.2107,0,0,57.8235,0,0,0,0,0,0,0,0,0,57.8235,0,0,0,71.5291,0,0,0,24,33,44,59,60,64,68,70,46,79.5,140.25,250.5,294.75,418.219,643.781,923.906,937.828,590,7128.83,12.0828,73.7284,31.3588,15.0323,15.4181,0,0,0,0,0,0,0,0,3,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,41,98,238,576,1404,2389,15,34,0,130,0,616,24.5681,39.1361,48.7007,39.6956,25.1566,21.0451,10.7203,0.929186,18.61,27.22,28.4781,22.4593,17.6773,14.0785,8.55904,2.47868,25.3482,40.6964,51.7615,41.9461,28.9847,23.4853,19.2259,9.23485,30.4637,44.0567,45.2037,36.9554,31.0035,25.2344,14.8166,3.5702,0.207474,0.180625,0.0831225,0.142177,0.511858,0.631831,0.751804,0,0.578914,0.351564,0.347014,0.32258,0.681072,1.36004,1.48393,0,0.736497,0.524088,0.350561,0.503573,1.10083,1.56997,1.6889,0,0.00192796,0.0124352,0.0533436,0.069757,0.0214275,0.0598323,0.0791522,0,0.620311,0.864145,1.24518,1.75223,1.70794,2.52251,3.36297,0,0.200228,0.423917,0.679259,0.671242,0.260431,0.0619876,0.00497932,0,0.422086,0.660778,0.699452,0.884736,0.833907,0.42063,0.310633,0,0.557181,0.789339,1.2505,1.5221,0.889307,1.33396,1.77861,0,2.5,1.77778,0.8125,1.12,0.284722,0.100408,0.0277778,0,0,0,0.178571,0.126984,0.0580357,0.08,0.0203373,0.00717201,0.00198413,0,0,0,0.473085,35.0004,8.01208,8.00813,6.3048,6.29697,6.148,6.14793,6.14621,26.5238,20.8895,20.8763,20.7291,20.7279,20.7275,20.727,20.4312,3.48553,3.47629,2.989,2.7682,2.75896,2.618,2.61647,2.60625,1.24953,1.23635,1.232,1.23066,1.09524,1.08245,0.641432,0.628741,35.0346,9.31746,8.62788,8.4464,7.98271,7.22474,7.21892,7.01295,26.7002,23.1015,23.0033,21.9339,21.8383,21.8042,21.753,19.5741,5.44909,4.97029,4.44383,4.29756,3.89667,3.69474,3.42799,2.80134,4.18909,3.92281,3.37884,2.94182,2.7347,2.60674,2.32122,1.52452,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.781378,0.705882,3.33077,"105908-71-2","1-MONOBROMODIBENZO-P-DIOXIN",,,"Brc1cccc2Oc3ccccc3Oc21",-4.58,60060,"1-bromodibenzo-p-dioxin","1-bromodibenzo-p-dioxin","1-bromodibenzo-p-dioxin","1-bromodibenzo-p-dioxin","1-bromanyldibenzo-p-dioxin","1-bromodibenzo-p-dioxin","InChI=1S/C12H7BrO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H","HEAUGIUDKRRLPJ-UHFFFAOYSA-N","C12H7BrO2",263.09,"C1=CC=C2C(=C1)OC3=C(O2)C(=CC=C3)Br","https://pubchem.ncbi.nlm.nih.gov/compound/60060","Validation"
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"Row53",0,0,0,0,3,0,0,0,0,0,0,18,3,13,0.419355,0,18,40,29,0,0,0,0,25,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,408.595,7.04474,58,29,60,31,3,0,1,339.763,80.785,1.39285,8,0.000036169,20.4546,1.90164,2.02452,42,150.904,185.655,0.272899,39.161,0.67519,55.4196,0.95551,56.332,0.971241,70.46,1.21483,42.4267,0.731495,146,344.198,264,18,606.198,60.8333,11389,17199.1,11717,25918.9,28.2189,287.38,2692,6.63054,106.748,63.2687,2261.33,130.993,6811,31.6344,6.13206,3866,25873,30.951,287.906,13360,1944.61,1943.57,2281.35,2341.7,2363.85,2371.05,2721.43,1.37338,1.48616,1.48668,1.41832,1.39881,1.39099,1.38898,1.51035,2.95492,6.15204,24.2711,128.481,61.2994,2.11377,20.692,13.9755,12.5433,9.91424,7.64565,6.00357,0.713518,0.450822,0.29865,0.194397,0.127427,0.0822407,18.4511,13.4314,12.7198,8.68049,5.86317,3.82689,0.636245,0.433272,0.302853,0.170206,0.0977195,0.0524232,20.5254,13.4281,11.661,9.17592,7.07567,5.54259,1.29982,93.0127,4.14783,235.39,67.5972,21.6647,10.1292,6.21773,7.56708,843,399,13.7586,2.04281,31.6647,137,1411,146,0.573276,0.323442,0.162031,0.0885473,1,2,0.335033,3.20714,3.88154,8.3861,1575.9,22575.4,4.34919,4.82808,1.88623,5.66576,3.71968,2.18841,47.6676,0.167835,0.272316,0.435988,1.39285,80.785,0.237769,4.46514,0.228017,2.16547,125.597,0.369661,3.69251,0.3545,4.18912,242.969,0.715113,1.66886,0.685782,4.84885,281.234,0.827735,1.00913,0.793785,5.01282,290.743,0.855724,0.845165,0.820626,5.01282,290.743,0.855724,0.845165,0.820626,2.36138,5.37528,138.975,138.904,163.442,202.18,166.205,167.669,168.172,1.40476,1.43866,-0.202829,-4.75725,0.534633,0.522612,0.524891,277.124,276.949,327.087,413.816,331.875,334.816,335.819,0,0,276.496,0,0,0,0,0,0,0,0,0,276.496,0,0,0,0,0,0,0,42,51,60,73,73,75,75,75,78,116.25,188.875,316.688,320.813,388.406,477.281,607.5,789.75,1301,26501.7,20.3703,284.15,58.6846,29.0439,29.1787,0,0,0,0,0,0,0,0,12,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,73,166,391,902,2130,3722,29,62,0,230,0,1028,40.6969,54.6606,57.4406,48.9896,47.9966,47.5388,44.197,39.9548,43.2456,63.0837,70.9941,69.7116,67.8275,64.129,59.0049,56.0362,59.1296,100.828,136.867,148.228,149.484,145.263,120.98,118.325,49.905,70.4879,80.6801,79.9053,80.6306,73.8077,67.3748,65.4248,0.621195,0.541188,0.464993,0.445451,0.55095,0.472574,0.617507,0.68408,0.330738,0.485964,0.567757,0.751225,0.354816,0.479858,0.654427,0.898367,0.769314,0.699148,0.771139,0.858902,0.667388,0.699074,0.874929,0.888054,0.876879,0.807668,0.847888,0.783757,0.853492,0.87767,0.898951,0.89943,0.49258,0.335287,0.3361,0.326822,0.381404,0.411907,0.368728,0.23201,0.213705,0.409164,0.387739,0.456855,0.683831,0.702612,0.535637,0.591222,0.743219,0.73894,0.740997,0.785429,1.23573,1.11565,0.974451,0.768995,0.953562,0.956588,1.02316,0.960939,0.942183,1.02256,0.738558,0.471125,6.5,3.33333,1.625,1.26667,0.965278,0.628571,0.380208,0.213152,0.208125,0.177431,0.232143,0.119048,0.0580357,0.0452381,0.0344742,0.022449,0.0135789,0.00761257,0.00743304,0.00633682,0.546349,14.0055,9.00407,8.01134,8.00884,6.31725,6.30018,6.29591,6.17841,38.7948,20.8998,20.8804,20.8767,20.7599,20.7284,20.7279,20.7275,3.92855,3.48236,3.47913,2.78552,2.76998,2.76561,2.6476,2.62013,1.063,1.03714,0.967503,0.917008,0.635046,0.625475,0.284558,-0.0372199,14.4787,9.46313,9.01256,8.98417,8.43954,8.21026,8.16328,7.51191,39.0101,23.1601,23.0476,23.0423,22.2704,21.8858,21.8534,21.8042,5.32697,5.15926,5.01793,4.60521,4.50472,4.3457,4.10595,3.74704,4.03189,3.95469,3.87139,3.11208,3.02881,2.8378,2.60674,2.60674,3,4,0,0,0,0,0,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,3,1,2,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,1,5,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.32193,-0.853476,0.580645,6.24477,"105024-66-6","Silafluofen","Silafluofen","(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane","CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(c1)Oc1ccccc1",-7.7258,92430,"(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxy-phenyl)propyl]-dimethyl-silane","(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane","(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane","(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane","(4-ethoxyphenyl)-[3-(4-fluoranyl-3-phenoxy-phenyl)propyl]-dimethyl-silane","3-(4-fluoro-3-phenoxy-phenyl)propyl-dimethyl-p-phenetyl-silane","InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(23)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-710-1719H48-918H21-3H3","HPYNBECUCCGGPA-UHFFFAOYSA-N","C25H29FO2Si",408.6,"CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3","https://pubchem.ncbi.nlm.nih.gov/compound/92430","Validation"
"Row60",0,0,0,0,2,0,0,0,0,0,0,16,2,12,0.428571,4,12,38,17,0,0,0,0,15,5,6,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,395.398,8.98632,44,27,45,28,2,0,0,240.215,85.0053,1.93194,10,0.000192901,17.1067,1.69634,1.88434,44,132.858,139.556,0.231419,30.2449,0.687384,44.8588,1.01952,46.0283,1.0461,56.336,1.28036,30.937,0.703114,136,484.444,276,17,879.132,62.5,7630,14861.8,7424,27339.3,25.6227,4342.17,1884,5.36752,101.622,60.4725,1683.34,53.1741,3770,30.2362,4.86646,2844,16410,35.2808,246.769,6365,1227.24,1227.56,1721.05,1419.84,1397.87,1403.54,1670.99,2.01688,2.04206,2.04182,1.7742,1.94479,1.96021,1.95153,2.28462,6.48773,5.71352,53.8184,152.157,76.4907,2.83299,20.1899,12.6899,11.8161,9.3415,7.31071,5.62176,0.747773,0.453211,0.295402,0.18683,0.117915,0.07808,15.7725,8.92116,6.77756,4.68404,3.16914,2.08992,0.584166,0.318613,0.169439,0.0936808,0.0511151,0.0290266,20.0232,12.1425,10.9616,8.60475,6.48169,4.91972,0.955838,90.9637,3.58644,222.32,64.8722,20.583,8.31021,4.71273,6.33515,559,276,10.2222,1.48971,22.0576,100,1068,95,0.586817,0.349786,0.18183,0.0992818,0.857143,2,0.352214,2.69993,3.468,8.22714,1217.27,15499.9,4.43063,4.72941,2.11404,5.67518,3.31677,2.1692,56.162,0.279797,0.433182,0.785171,1.93194,85.0053,0.353872,3.52749,0.334167,2.85929,125.809,0.523733,2.60014,0.49457,4.52717,199.195,0.829238,0.932262,0.783063,4.75444,209.195,0.870868,0.70499,0.822374,4.7999,211.195,0.879193,0.659535,0.830237,4.72614,207.95,0.865684,0.733288,0.81748,2.43307,3.58352,94.7022,94.7284,131.834,132.799,108.505,106.849,107.217,2.83929,2.83337,-1.13884,-9.6254,2.36987,2.57317,2.61803,187.787,187.845,264.806,275.77,214.982,211.457,212.214,0,0,166.894,0,0,0,0,0,0,0,0,0,166.894,0,0,0,0,0,0,0,40,50,62,72,66,62,58,55,56,114.5,194.75,299.5,309.75,352.406,334.688,394.781,435.656,814,7676.3,9.43034,77.3757,53.2473,27.0742,27.2187,18,158,20,0,0,0,0,0,86,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,68,158,386,914,2235,3816,27,56,0,216,0,1004,41.9885,56.143,64.2619,70.7903,63.3971,50.7865,44.3952,39.5913,29.5463,40.8447,47.5476,49.9243,49.1039,45.4638,39.8274,34.5094,49.7117,84.6444,89.7244,111.675,111.444,112.555,105.65,85.2056,47.4769,65.1485,74.8032,72.5038,67.9348,61.683,53.6934,47.3654,-0.233188,0.568728,-0.0863652,0.196148,-0.226285,0.180113,-0.111886,-0.0231798,0.115709,0.0594721,0.145548,0.143667,0.495616,0.519253,0.255448,0.221015,0.303757,0.339321,0.319631,0.355258,0.556202,0.544431,0.46159,0.316353,0.76379,0.596589,0.680891,0.804947,0.752091,0.658755,0.782206,0.651266,0.822922,0.563505,0.78019,0.691125,0.475142,0.492535,0.61696,0.238181,0.586306,0.490082,0.865588,0.76685,0.907173,0.811572,0.682047,1.12623,0.684048,0.83217,1.04831,1.0618,1.1064,0.946583,0.942444,1.30461,2.83733,0.827478,2.22208,1.68095,1.83748,1.15174,2.13265,1.17634,7.5,4,3.0625,2.01333,1.38889,0.63102,0.487847,0.292013,0.16125,0.152944,0.288462,0.153846,0.117788,0.0774359,0.0534188,0.02427,0.0187634,0.0112313,0.00620192,0.00588245,0.7573,16.0131,8.02984,8.02179,8.01097,8.00373,7.999,7.98974,7.09116,24.4418,20.889,20.7479,20.7268,20.6945,20.599,20.5902,20.5863,3.56252,3.51623,3.50395,3.48269,3.4684,3.459,3.08818,3.00029,0.434422,0.416224,0.411951,-0.0049389,-0.0128432,-0.0160389,-0.0290423,-0.0629729,16.6627,9.31638,9.22046,9.03967,8.63483,8.4361,8.25293,8.14811,25.1769,23.052,22.0981,21.9801,21.7352,21.4816,21.268,20.9989,5.60278,5.41783,5.15153,4.93438,4.69863,4.52601,4.24075,3.92003,5.14735,3.86964,3.51018,3.14791,2.99429,2.63987,2.54509,2.40378,4,0,0,0,0,0,0,4,5,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,2,3,0,0,0,0,0,1,0,1,0,1,0,0,0,0,4,1,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,5.24793,-0.549492,0.428571,-1.07127,"101200-48-0","Tribenuron-methyl","Tribenuron-methyl","methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate","Cc1[n]c([n]c([n]1)OC)N(C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC",-9.4089,153909,"methyl 2-[[(4-methoxy-6-methyl-135-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate","2-[[[(4-methoxy-6-methyl-135-triazin-2-yl)-methylamino]-oxomethyl]sulfamoyl]benzoic acid methyl ester","methyl 2-[[(4-methoxy-6-methyl-135-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate","methyl 2-[[(4-methoxy-6-methyl-135-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate","methyl 2-[[(4-methoxy-6-methyl-135-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate","2-[[(4-methoxy-6-methyl-s-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoic acid methyl ester","InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(2324)11-8-6-5-7-10(11)12(21)25-3/h5-8H1-4H3(H1922)","VLCQZHSMCYCDJL-UHFFFAOYSA-N","C15H17N5O6S",395.4,"CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/153909","Validation"
"Row68",0,0,0,0,3,0,0,0,0,0,0,18,3,8,0.307692,0,18,35,19,0,0,0,0,20,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,321.381,7.47397,43,24,45,26,3,0,0,233.329,61.4253,1.4285,5,0.000125293,17.9697,2.05714,2.11433,30,118.299,141.083,0.308875,29.585,0.688024,41.8039,0.972184,42.6599,0.992091,53.272,1.23888,33.8459,0.787113,118,328,190,14,528,51.5,7368,11994,7756,20059,24.3858,11.7898,1693,6.13406,79.6028,49.6669,1378,95.8045,4057,24.8334,5.68692,2449,15212,21.1512,191.893,8358,1237.2,1237.75,1518.11,1230.02,1210.04,1209.15,2236.5,1.25951,1.59719,1.59705,1.51889,1.59954,1.60377,1.60514,1.72544,1.43042,2.24943,15.5903,92.622,51,2.125,16.6147,11.7928,10.0487,7.8859,6.28006,5.14186,0.692278,0.45357,0.304508,0.202203,0.133618,0.090208,13.462,7.829,5.29397,3.24703,2.09906,1.38088,0.560915,0.301116,0.160423,0.0832573,0.0446608,0.024226,16.6147,11.7928,10.0487,7.8859,6.28006,5.14186,0.903347,73.7523,3.90433,175.081,43.9812,16.3422,8.3656,5.26979,5.69636,638,297,12.375,2.125,25.2639,105,866,88,0.558333,0.305078,0.161765,0.0907869,1,2,0.38208,3.07393,3.7694,7.81344,1040.35,13228.2,3.30351,4.55576,1.47649,5.53284,3.59844,2.09007,36.6298,0.166132,0.272631,0.423645,1.4285,61.4253,0.263256,3.99777,0.248223,2.13391,91.7582,0.393256,3.29235,0.3708,3.6114,155.29,0.665541,1.81486,0.627536,4.20233,180.7,0.774442,1.22393,0.730219,4.66452,200.574,0.85962,0.761742,0.810532,4.89708,210.574,0.902477,0.529183,0.850943,2.28059,5.37528,106.452,106.499,130.43,191.83,105.839,104.141,104.061,0.892857,0.890283,-0.452038,-3.58572,0.937347,1.01538,1.04281,212.198,212.294,261.365,387.467,210.954,207.474,207.329,0,0,228.752,0,0,0,0,0,0,0,0,0,228.751,0,0,0,0,0,0,0,33,39,47,57,48,52,58,56,58,95.75,157.125,261.438,215.25,284.625,415.125,516.375,671.203,882,16949.9,19.2175,181.173,49.1916,24.0484,24.1957,0,15,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,59,131,298,667,1518,2723,24,52,0,184,0,778,29.919,40.3529,38.528,31.3661,32.1283,29.5578,24.6228,22.4598,30.4874,41.9763,43.2484,38.3868,39.9318,40.4348,33.5452,26.4957,46.5466,76.5075,96.3638,84.7085,79.4079,88.3457,83.7146,60.6344,44.3006,58.8195,57.7862,50.8322,54.5927,55.0739,45.8775,37.0279,0.53633,0.460768,0.385874,0.406676,0.676472,0.507353,0.397222,0.429509,0.515959,0.526299,0.440618,0.653506,0.953961,0.738296,0.276517,0.612715,0.696619,0.575651,0.553981,0.805809,1.03366,0.817036,0.523221,0.68686,0.903341,0.998156,1.01265,0.959479,0.997924,0.96823,0.923029,1.00324,0.0865976,0.0703004,0.0773917,0.0987445,0.0498018,0.0822681,0.0920412,0.0345467,0.307603,0.568768,0.626413,0.549219,0.346869,0.491134,0.555883,0.484688,0.477358,0.627063,0.829564,0.99451,0.707638,0.765541,0.877297,0.57623,0.836832,0.909118,0.927679,0.879498,0.404617,0.786013,1.15294,1.03575,4,1.33333,0.75,0.924445,0.277778,0.341224,0.256944,0.037037,0.108125,0.0699929,0.173913,0.057971,0.0326087,0.0401932,0.0120773,0.0148358,0.0111715,0.00161031,0.00470109,0.00304317,0.352125,8.01276,8.00893,8.0086,7.04398,6.30729,6.29651,6.25151,6.14822,20.8908,20.8766,20.8418,20.7299,20.7288,20.7278,20.7276,20.7275,3.48473,3.47951,3.47815,3.01877,2.77325,2.7657,2.7087,2.6182,1.0939,1.085,1.07248,0.938227,0.635211,0.631161,0.619922,-0.0313032,9.14898,9.09832,8.91728,8.42003,8.34062,7.95078,7.54579,7.27446,23.0852,23.0378,22.7983,22.1155,21.9234,21.8332,21.8196,21.8042,5.26863,5.20453,5.02918,4.67435,4.45465,4.07418,3.83921,3.73508,3.98977,3.8605,3.7544,3.06975,2.91765,2.69657,2.60674,2.60674,1,1,1,0,0,0,0,13,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,0,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.12928,-0.822765,0.692308,3.15518,"95737-68-1","PYRIPROXYFEN","Pyriproxyfen","2-{[1-(4-phenoxyphenoxy)propan-2-yl]oxy}pyridine","CC(COc1ccc(cc1)Oc1ccccc1)Oc1cccc[n]1",-5.6615,91753,"2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine","2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine","2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine","2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine","2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine","2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine","InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-1416H15H21H3","NHDHVHZZCFYRSB-UHFFFAOYSA-N","C20H19NO3",321.4,"CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3","https://pubchem.ncbi.nlm.nih.gov/compound/91753","Validation"
"Row74",0,0,0,0,2,0,0,0,0,0,0,13,2,7,0.35,1,12,27,18,0,0,0,0,15,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,254.339,6.87402,37,19,38,20,2,0,0,192.75,51.0878,1.38075,6,0.00163682,12.83,1.80952,1.96455,26,83.2149,81.0526,0.279664,24.3628,0.658454,35.4314,0.957605,36.1862,0.978006,45.344,1.22551,24.8177,0.670748,94,236,168,12,398,40,3236,5025,3196,7373,19.1461,85.4166,770,4.50292,59.0675,38.6093,651.333,29.0187,1336,19.3047,4.21859,1248,6397,17.4347,110.937,2861,551.456,551.609,651.187,544.254,545.894,534.727,686.944,1.74347,2.23033,2.23015,2.11325,2.23888,2.23693,2.25022,2.28342,1.13386,1.34935,9.15474,85.8696,39.5,2.07895,13.8281,9.05855,8.26371,6.21513,5.25231,3.48968,0.727793,0.452928,0.306063,0.194223,0.134675,0.0851141,11.7284,6.24634,4.59825,2.84075,1.94887,0.957228,0.617284,0.312317,0.170306,0.0887734,0.0499709,0.023347,13.8281,9.05855,8.26371,6.21513,5.25231,3.48968,0.936951,56.076,3.12813,129.008,36.6946,13.3814,5.72537,3.45937,4.03228,320,155,8.1579,1.21884,12.0554,60,400,43,0.578509,0.32421,0.172578,0.0805707,1,2,0.44715,2.43927,3.18779,7.17887,545.111,5527.73,3.82687,4.22618,1.74741,4.98363,3.03869,1.98283,30.3985,0.254046,0.397043,0.695763,1.38075,51.0878,0.265047,3.8287,0.251418,2.25375,83.3886,0.432626,2.95571,0.41038,3.46272,128.121,0.664699,1.74673,0.630519,3.83664,141.956,0.736477,1.37281,0.698606,4.15487,153.73,0.797564,1.05458,0.756552,4.37109,161.73,0.839068,0.838366,0.795922,2.31331,3.58352,59.7896,59.8056,70.198,74.0143,59.0403,59.2109,58.0499,0.571429,0.56987,-0.387097,-0.99782,0.644737,0.627986,0.742671,119.008,119.041,140.838,149.305,117.436,117.794,115.357,0,0,110.828,0,0,0,0,0,0,0,0,0,110.828,0,0,0,0,0,0,0,27,32,39,41,36,33,32,35,31,82.5,139.75,212.25,215.625,240.469,326.531,464.063,622.688,427,6505.25,15.2348,68.5351,37.9683,19.0816,19.2664,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,47,106,249,565,1326,2332,19,40,0,148,0,652,22.8812,31.5213,31.692,28.2356,22.5479,18.608,19.9413,17.4999,24.3681,33.6278,36.8976,35.4591,31.6177,25.9985,24.0199,25.4502,38.5327,62.8265,71.5365,77.01,81.3597,75.1039,46.212,50.6568,36.0792,50.0173,53.2665,48.8846,42.9127,36.2356,34.0658,34.9157,0.33243,0.423368,0.261577,-0.402428,-0.3337,0.173469,0.183217,0.57098,0.0784689,0.233022,0.245582,0.79209,0.335159,0.0553412,0.609172,0.244758,0.417833,0.464153,0.57937,0.803826,0.380871,0.437513,0.75834,0.688014,0.849087,0.945496,0.941123,1.1069,1.02924,0.865183,0.990781,0.898901,0.0757505,0.0473298,0.0924336,0.0590012,0.0365108,0.0895035,0.0407851,0.0789464,0.434421,0.625977,0.636498,0.78048,0.927386,0.734551,0.759651,0.781013,0.89203,0.98154,1.27651,1.0457,1.07392,1.3781,1.0893,1.50287,1.43488,1.2051,1.43381,2.55678,2.60349,1.62149,1.45236,0.764813,4.5,2,1.6875,0.915556,0.354167,0.306122,0.159722,0.20131,0.075625,0.0246914,0.25,0.111111,0.09375,0.0508642,0.0196759,0.0170068,0.00887346,0.0111839,0.00420139,0.00137174,0.568039,7.12744,7.06365,7.02097,6.92391,6.31731,6.22807,6.17619,6.16236,20.8989,20.8221,20.761,20.7449,20.6897,20.6758,20.5905,20.5796,3.09195,3.04438,2.97501,2.88171,2.78333,2.6836,2.64325,2.62786,1.03105,1.03102,1.01831,1.00611,0.0828647,-0.016018,-0.0452192,-0.117343,9.10978,8.78627,8.41656,8,7.74346,7.45259,7.295,6.84459,23.2088,22.7175,22.2309,22.0039,21.7097,21.4691,21.2632,20.5795,5.32208,5.16312,4.68492,4.21294,4.12695,3.91283,3.66844,3.11127,4.01819,3.71466,3.13846,2.77944,2.65749,2.60606,2.31606,1.95255,4,0,0,0,0,0,0,5,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,4,1,0,0,0,1,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.775956,0.6,2.93031,"89269-64-7","Ferimzone","Ferimzone","4,6-dimethyl-2-{(2Z)-2-[1-(2-methylphenyl)ethylidene]hydrazino}pyrimidine","C/C(=N/Nc1[n]c(C)cc(C)[n]1)/c1ccccc1C",-7.5114,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Validation"
"Row80",0,0,0,0,3,0,0,0,0,0,0,20,3,15,0.428571,2,18,46,10,0,0,0,0,20,3,3,5,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,506.22,11.7726,43,33,45,35,3,0,7,233.329,90.5521,2.10586,13,0.0000185619,21.7888,1.74449,1.93531,53,177.5,220.727,0.247672,33.35,0.775581,46.2078,1.0746,47.7206,1.10978,53.624,1.24707,36.5376,0.849711,172,675.21,344,23,1142.31,78.6667,15157,32239.2,15381,68002.1,31.0213,30430.3,3642,6.89773,131.863,75.5983,3074.66,157.14,9461,37.7992,6.29243,5404,38683,38.3394,363.813,20215,2698.21,2692.74,3296.19,2696.07,2681.67,2652.36,4090.83,1.4771,1.46977,1.47175,1.3645,1.46239,1.46594,1.46676,1.61507,5.76494,5.69586,78.0217,412.739,103.775,3.14469,24.3361,15.4514,15.2822,11.4483,9.32597,6.79043,0.737459,0.441469,0.299651,0.184649,0.12271,0.076297,17.4484,9.47518,7.0753,4.53037,2.82272,1.81691,0.528738,0.27072,0.138731,0.0730704,0.037141,0.0204147,23.6695,15.0665,14.7878,10.9592,8.98394,6.34197,0.812159,106.283,4.23414,292.1,70.7975,24.7151,9.91749,6.10863,7.42763,917,441,13.3636,2.1708,35.9449,161,1971,133,0.601551,0.338826,0.169681,0.0870142,0.888889,2,0.305721,3.12064,3.90635,8.77381,2062.55,31954.2,4.65788,5.01828,1.92894,5.93,3.65666,2.24961,58.9489,0.176717,0.284013,0.467012,2.10586,90.5521,0.388087,3.3204,0.36262,2.96898,127.666,0.547149,2.45729,0.511244,4.62612,198.923,0.852542,0.800148,0.796596,5.03662,216.574,0.928192,0.389649,0.867282,5.12964,220.574,0.945335,0.296625,0.8833,5.0015,215.065,0.921722,0.42476,0.861236,2.39533,5.37528,168.922,168.525,206.34,261.958,168.689,167.805,165.969,4.13936,4.33653,-1.37076,-16.1222,3.44227,3.67276,3.59858,333.758,332.768,414.185,540.604,333.998,331.998,328.417,0,0,310.217,0,0,0,0,0,0,0,0,0,310.217,0,0,0,0,0,0,0,51,62,76,89,91,91,97,106,109,143.25,242.125,385.313,435,521.625,684.563,922.219,1223.02,1836,46247.8,25.1894,500.764,65.8964,33.0364,33.17,14,32,0,0,122,36,0,0,18,0,0,136,42,0,0,0,0,0,0,0,0,0,0,0,0,0,100,90,0,0,6,0,0,0,0,0,35,86,199,484,1134,2747,4718,33,70,0,274,0,1270,45.004,73.8087,82.0078,78.7808,74.7109,73.424,56.4486,54.4033,34.1684,49.4834,54.7238,49.0887,44.9112,43.8219,41.2633,39.9534,51.0123,85.4441,106.001,111.123,90.9566,86.0151,80.6813,76.5317,52.305,73.9053,77.5165,67.8187,65.5855,70.1139,61.6841,56.1754,0.085535,0.308399,-0.228539,0.206374,-0.365625,0.531522,-0.213845,0.132126,0.0495014,0.438908,0.281705,0.503212,0.225343,0.499953,0.379482,0.444334,0.671502,0.623571,0.324658,0.352541,0.523219,0.64243,0.707797,0.519,0.024258,0.149478,0.183279,0.173459,0.379108,0.499813,0.204892,0.0800389,0.592505,0.704183,0.925576,0.920376,1.22739,0.94074,1.03267,0.817104,0.4034,0.503939,0.896661,0.665067,0.55322,0.54812,0.503258,0.772468,1.05496,0.773656,0.898826,0.678763,0.928495,0.814996,0.879354,0.760015,0.923445,0.784644,1.52447,1.07148,1.95771,0.739394,1.5793,0.935479,9.5,4.66667,3.3125,2.12,1.41667,0.67102,0.65625,0.485261,0.3325,0.292929,0.296875,0.145833,0.103516,0.06625,0.0442708,0.0209694,0.0205078,0.0151644,0.0103906,0.00915404,0.732931,17.0021,17.0001,9.01484,9.00444,9.00296,8.999,8.999,8.02364,22.457,22.4547,20.895,20.8785,20.8508,20.7481,20.7402,20.7283,3.94735,3.92938,3.92723,3.919,3.919,3.50674,3.50185,3.48107,0.295,0.295,0.28528,0.283966,0.252654,-0.00741747,-0.0206001,-0.031408,17.0925,17.0924,9.85418,9.5182,9.34521,9.174,9.12475,9,23.3561,23.2828,23.1564,22.6473,22.6133,22.1112,21.8641,21.8573,5.42704,5.37576,5.26474,5.07415,4.95907,4.63683,4.61299,4.33358,4.07687,4.04459,3.95841,3.25714,3.225,3.10786,2.8207,2.8102,0,0,0,1,0,0,0,8,9,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,2,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,8,2,7,0,0,0,0,0,1,0,2,0,0,0,0,0,0,2,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.52356,-0.60093,0.514286,6.18912,"86811-58-7","FLUAZURON","Fluazuron","N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide","O=C(Nc1cc(Oc2[n]cc(cc2Cl)C(F)(F)F)c(Cl)cc1)NC(=O)c1c(F)cccc1F",-12.0458,65651,"N-[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]carbamoyl]-26-difluoro-benzamide","N-[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-oxomethyl]-26-difluorobenzamide","<I>N</I>-[[4-chloro-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-26-difluorobenzamide","N-[[4-chloro-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-26-difluorobenzamide","N-[[4-chloranyl-3-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]carbamoyl]-26-bis(fluoranyl)benzamide","N-[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]carbamoyl]-26-difluoro-benzamide","InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(2526)27/h1-8H(H229303132)","YOWNVPAUWYHLQX-UHFFFAOYSA-N","C20H10Cl2F5N3O3",506.2,"C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F","https://pubchem.ncbi.nlm.nih.gov/compound/65651","Validation"
"Row84",0,0,0,1,2,0,0,0,0,0,0,15,6,4,0.210526,0,15,26.5,4,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,305.978,14.5704,21,17,23,19,3,0,4,92.2387,33.2191,1.58186,8,0.00218243,12.2546,1.85455,2.0562,31,67.3125,53.2941,0.225137,18.4851,0.880243,21.749,1.03567,21.7085,1.03374,25.784,1.22781,26.3647,1.25546,96,215.42,220,17,431.612,36.3333,2015,2897.75,2015,3876.15,16.287,60.8851,453,3.33088,55.7476,38.05,312.164,30.158,582,19.025,1.55255,1460,8893,6.09855,45.354,5329,274.007,273.157,325.924,301.835,297.483,305.58,329.658,1.82996,3.70485,3.70711,3.51027,3.62296,3.63884,3.61254,3.82572,0.632737,3.40956,8.57125,60.2419,30.716,1.80683,12.1543,8.09222,7.73053,7.1682,5.77715,4.72463,0.714961,0.425907,0.26657,0.170671,0.101353,0.0629951,11.2229,6.21712,5.1141,4.06432,2.60263,1.75358,0.660173,0.327217,0.176348,0.0967695,0.0456601,0.0233811,10.821,7.32242,6.7917,6.06658,5.04579,4.11075,0.98165,62.0715,2.7916,130.75,29.4869,11.4783,3.95373,1.61057,2.66954,210,98,5.76471,0.865052,8.26298,40,226,28,0.608403,0.381393,0.201267,0.112496,0.75,2,0.480878,1.92106,2.64746,6.90829,360.054,3129.45,3.69012,4.06406,1.52219,4.73342,2.607,1.94269,19.7924,0.279128,0.401065,0.886901,1.58186,33.2191,0.360143,2.81045,0.320817,2.1066,44.2387,0.479611,2.28571,0.427239,3.43994,72.2387,0.783171,0.952381,0.697652,4.39232,92.2387,1,0,0.890803,4.39232,92.2387,1,0,0.890803,4.39232,92.2387,1,0,0.890803,2.53959,5.12396,33.0147,32.9031,39.8385,39.8842,36.7946,36.2151,37.347,2.83824,2.8941,-0.0041355,1.08023,1.03087,1.27393,0.752145,63.1912,62.9121,79.6811,79.0234,72.5584,71.1562,73.9418,0,16.6239,49.9996,0,0,0,0,0,0,0,0,16.6239,49.9996,0,0,76.1976,0,0,0,0,29,42,57,75,87,94,99,82,63,126.75,262.125,511.313,845.438,1359.28,2147.13,2511.63,2921.7,765,20115.4,26.2947,218.185,34.8346,17.0323,17.3983,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,0,0,0,0,19,48,119,300,755,1912,3170,17,38,0,154,10,758,27.8064,46.6128,70.5783,54.4662,35.8306,36.5793,27.5292,0.743125,20.1999,31.3998,35.0574,29.0278,20.4628,16.3019,8.36608,1.15103,24.8542,40.7085,52.0593,45.0823,31.634,25.5986,16.1586,3.72575,36.742,58.3003,69.8939,58.3351,41.4818,37.7301,22.6484,2.36797,0.0304162,0.0372453,0.110853,0.109967,-0.0692519,0.43597,1.61896,0,0.308083,0.0957011,0.296775,0.238305,0.369592,0.29517,0.802289,0,0.61595,0.513802,0.377959,0.530525,0.761244,0.834313,1.08753,0,-0.0763953,-0.101668,0.185559,0.0287468,-0.178341,0.0815044,1.45605,0,0.650113,0.834375,0.911638,1.2126,1.60386,1.9425,1.67089,0,0.300682,0.428115,0.702637,0.539337,0.455897,0.466297,0.337795,0,0.654831,0.9108,0.805844,0.876992,0.941906,1.10494,0.647785,0,0.550826,0.721772,1.08302,1.12001,1.40441,1.34578,1.2112,0,3.5,2.88889,1.88889,1.44889,0.618333,0.335601,0.0685941,0,0,0,0.21875,0.180556,0.118056,0.0905556,0.0386458,0.0209751,0.00428713,0,0,0,0.671825,17.0042,17.0001,17.0001,17.0001,8.02258,6.34448,6.28032,6.1957,22.4599,22.4549,22.4547,22.454,20.9284,20.8572,20.7727,20.7271,3.50609,3.30347,3.29504,3.29386,3.2907,2.8037,2.74192,2.65737,1.48268,1.29072,1.24021,1.22776,1.18012,1.10504,1.0399,0.602178,17.1075,17.0925,17.0913,17.0785,9.45552,8.27952,8.23851,7.55889,23.6783,23.398,23.0094,22.925,22.7147,22.3665,21.7868,21.5756,5.68787,5.08226,4.5919,4.40755,4.14757,3.75898,3.62395,3.40759,4.44299,3.99985,3.40405,3.30782,3.00436,2.69699,2.41947,2.24782,0,0,0,0,0,0,0,4,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.72792,-0.691923,0.789474,6.04389,"83704-30-7","DIBENZOFURAN, 2,3,4,6-TETRACHLORO-",,,"Clc1cccc2c1oc1c2cc(Cl)c(Cl)c1Cl",-7.4001,44101,"2346-tetrachlorodibenzofuran","2346-tetrachlorodibenzofuran","2346-tetrachlorodibenzofuran","2346-tetrachlorodibenzofuran","2346-tetrakis(chloranyl)dibenzofuran","2346-tetrachlorodibenzofuran","InChI=1S/C12H4Cl4O/c13-7-3-1-2-5-6-4-8(14)9(15)10(16)12(6)17-11(5)7/h1-4H","JNVHSHPAAMRSKK-UHFFFAOYSA-N","C12H4Cl4O",306,"C1=CC2=C(C(=C1)Cl)OC3=C(C(=C(C=C23)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/44101","Validation"
"Row86",0,0,0,1,1,0,0,0,0,0,0,12,2,9,0.428571,1,11,27.5,19,0,0,0,0,15,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,292.793,7.5075,39,20,40,21,2,0,1,206.131,62.0618,1.59133,7,0.00141753,13.1177,1.75182,1.92685,27,87.3057,80.2,0.242962,25.7622,0.66057,37.8314,0.970035,38.3968,0.984532,47.96,1.22974,27.6814,0.709779,102,250.605,196,14,413.653,42.8333,3326,5233.6,3222,7581,19.5828,238.344,802,4.22105,65.7663,42.2516,693.667,29.3966,1266,21.1258,2.96993,1146,4830,24.3756,141.137,2245,615.211,615.024,672.884,620.538,619.697,617.587,724.136,1.98405,2.41373,2.41388,2.28457,2.41006,2.41084,2.41856,2.51438,1.99394,4.56353,14.185,78.1423,43.2623,2.16312,14.7507,9.37603,9.22469,6.75451,4.78231,3.61371,0.737536,0.446478,0.30749,0.192986,0.116642,0.0768874,12.5026,6.69821,6.09316,3.15028,1.84151,1.22801,0.625129,0.318962,0.203105,0.0900081,0.044915,0.0261279,14.4174,9.18358,8.95253,6.56206,4.6712,3.45657,0.956887,61.538,3.09075,144.752,44.9288,14.7661,5.77932,3.69579,4.2669,305,150,7.5,1.15,12.72,53,544,64,0.595238,0.323311,0.152078,0.0836485,0.8,2,0.432193,2.22821,3.02543,7.37203,574.831,5912.37,3.58418,4.29472,1.5,4.97687,2.85114,2.02762,36.0942,0.324284,0.486864,0.95675,1.59133,62.0618,0.30108,3.69407,0.287287,2.70468,105.483,0.511727,2.58072,0.488284,4.0217,156.846,0.760908,1.2637,0.72605,4.03594,157.402,0.763601,1.24946,0.72862,4.22683,164.846,0.799718,1.05857,0.763082,4.22683,164.846,0.799718,1.05857,0.763082,2.39209,3.4012,63.53,63.5058,69.5834,74.8568,64.278,64.1652,64.0378,1.32563,1.33788,-0.380172,-1.56618,0.935312,1.00407,0.959325,125.734,125.674,139.547,151.28,127.621,127.326,127.116,0,49.1447,61.7346,0,0,0,0,0,0,0,0,49.1447,61.7346,0,0,0,0,0,0,0,30,35,41,47,46,44,44,36,22,81.625,135.438,197.438,252,334.125,482.625,587.25,592.313,402,3614.36,8.99094,36.2209,39.6234,20.1171,20.2894,0,12,0,0,0,24,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,51,116,279,649,1559,2695,20,42,0,162,10,732,26.1106,38.7964,38.9923,35.6854,38.2835,36.2631,27.0428,21.8844,25.6672,38.6891,45.257,44.0383,42.9404,45.9123,38.6875,24.4807,41.3853,70.3771,91.0129,118.976,94.5058,107.728,97.4096,72.9,36.9733,55.3971,62.4097,59.2205,58.4316,62.6868,52.7729,35.4167,0.319508,0.480254,0.406235,0.124541,0.10283,0.146372,0.0525724,0.166001,0.133518,0.805838,0.441508,0.562181,0.400322,0.697062,0.683417,0.0517501,0.480076,0.932605,0.610127,0.6762,0.624877,0.888931,0.922158,0.488163,0.487198,0.581506,0.610861,0.538644,0.548838,0.55191,0.715003,1.30304,0.371346,0.459778,0.51225,0.308105,0.271908,0.297687,0.771749,2.64652,0.480103,0.175319,0.520019,0.404333,0.718105,0.754945,0.436569,0.732847,0.930314,0.389091,0.814283,0.606103,1.1954,1.22141,0.907277,1.62739,1.12926,0.842977,0.968511,1.40484,1.38176,1.32069,1.92566,3.1413,5.5,2.66667,1.15278,1.38222,0.871389,0.521043,0.277813,0.194248,0.0246914,0,0.289474,0.140351,0.0606725,0.0727485,0.0458626,0.0274233,0.0146217,0.0102236,0.00129955,0,0.662676,17.0011,8.00609,7.17982,7.03603,6.881,6.31694,6.24008,6.20305,22.4559,20.8968,20.8238,20.7833,20.7275,20.715,20.5941,20.5828,3.47245,3.29593,3.14039,2.98945,2.8561,2.78155,2.70214,2.66956,1.063,1.063,1.04705,0.85423,0.632967,0.132153,-0.0335112,-0.166617,17.0924,9.26311,8.68603,8.52108,7.96871,7.80027,7.56521,7.24238,23.3693,22.9165,22.6576,22.1798,21.8042,21.5247,21.3898,20.8109,5.39929,5.10654,4.80227,4.38836,4.02563,3.7946,3.69474,3.51984,4.05445,3.6174,3.16917,3.12694,2.70604,2.60674,2.02999,1.93587,3,0,1,1,0,0,0,6,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,1,3,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,7,1,1,0,0,0,0,0,0,3,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.78136,-0.266542,0.52381,2.44749,"83657-17-4, 83657-22-1","Uniconazole-P, Uniconazole","Uniconazole-P","(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol","CC(C)(C)[C@H](O)/C(=C\c1ccc(Cl)cc1)/[n]1c[n]c[n]1",-4.28765,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Validation"
"Row94",0,0,0,0,1,0,0,0,0,0,0,7,1,16,0.695652,1,6,27,21,0,0,0,0,15,2,3,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,367.252,8.34664,44,23,44,23,1,0,3,240.215,80.6181,1.83223,7,0.000945019,13.9286,1.66265,1.83234,32,110.87,126.783,0.300291,28.8747,0.656243,44.0314,1.00071,44.5749,1.01307,54.568,1.24018,30.7218,0.698223,106,323.21,178,10,506.306,52.1667,5707,9341.54,5353,13322.1,23.2371,2807.57,1458,5.76285,74.0944,45.714,1352.33,0,3250.5,22.857,5.8396,1818,9465,32.4465,208.162,2880,1168.11,1167.18,1423.61,1180.44,1164.2,1166.26,1980.07,2.25297,1.55135,1.55244,1.42239,1.53639,1.54306,1.54035,1.73103,2.26153,5.62853,33.5572,256.716,56.0247,2.43586,17.4054,10.8623,9.42315,7.35983,5.05468,3.41112,0.756757,0.472273,0.314105,0.210281,0.133018,0.083198,14.7151,8.24177,5.94382,3.88991,2.28524,1.2577,0.639785,0.358338,0.198127,0.11114,0.060138,0.0306756,16.7387,10.4774,8.9787,6.6625,4.72741,3.13362,1.07501,75.3896,3.46094,155.888,62.2675,20.2658,10.1619,6.69458,8.95383,528,269,11.6957,1.90926,21.5992,93,777,109,0.567495,0.320801,0.148709,0.0726254,0.875,2,0.393353,2.94684,3.66009,7.70777,926.004,11237.9,4.43661,4.49079,1.84752,4.84266,3.47355,2.07621,60.1965,0.316642,0.512501,0.822812,1.83223,80.6181,0.335608,3.6272,0.328065,2.73829,120.485,0.501571,2.72114,0.490297,4.06207,178.731,0.744046,1.39736,0.727323,4.49059,197.586,0.822537,0.968845,0.804049,4.92512,216.705,0.90213,0.534313,0.881853,4.92512,216.705,0.90213,0.534313,0.881853,2.38558,1.79176,106.906,106.824,128.907,177.569,108.021,106.628,106.835,2.66317,2.72294,-0.648132,-5.77123,1.8439,2.03618,1.85194,211.204,210.98,258.597,361.52,214.26,211.279,211.897,0,0,76.2182,0,0,0,0,0,0,0,0,0,76.2182,0,0,0,0,0,0,0,30,35,38,41,39,34,30,30,25,66.75,98.125,146.938,155.313,126.313,115.781,136.906,104.094,434,1437.03,3.31113,11.3097,44.7347,23.1035,23.1983,4,28,0,0,4,12,0,0,6,0,0,18,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,4,0,0,0,0,0,23,53,118,272,618,1436,2543,23,46,0,166,0,712,31.4339,46.3297,60.8585,51.1464,39.3279,35.732,33.5655,33.1655,27.892,39.4908,44.0379,41.2878,36.8462,32.9721,30.633,29.8097,46.7937,82.7828,107.704,102.091,100.487,90.7267,80.0079,74.347,35.9805,51.6989,58.0354,53.9374,41.8828,37.2267,36.6365,36.6512,0.260124,0.366239,-0.255324,0.555049,0.162629,-0.0144706,0.28488,0.1905,0.568224,0.462051,0.397727,0.598804,0.585201,0.357151,0.420943,0.257702,0.721732,0.575134,0.569041,0.663336,0.597057,0.533916,0.527359,0.613613,0.344154,0.419905,0.693618,0.743456,0.581693,0.540267,0.474281,0.663037,0.520074,0.760074,1.09028,0.61158,0.565496,0.633108,0.520758,0.926017,0.244881,0.371263,0.349485,0.542606,0.606507,0.599122,0.847181,0.974559,0.372819,0.502958,0.639557,0.696796,0.590176,0.858606,1.14274,1.60059,1.05357,1.10251,2.84179,0.843485,1.26322,1.66188,0.860944,1.65749,5,2.88889,1.8125,1.31556,0.479167,0.448163,0.289931,0.217939,0.14125,0.0867258,0.227273,0.131313,0.0823864,0.059798,0.0217803,0.0203711,0.0131787,0.00990632,0.00642045,0.00394208,0.576369,17.0021,17.0001,9.00407,8.02904,8.00984,8.003,7.04397,7.01245,22.4571,22.4547,20.8406,20.774,20.7364,20.7249,20.6861,20.6834,3.9286,3.51598,3.48032,3.46708,3.29794,3.29387,3.01744,2.95947,0.912773,0.877689,0.630248,0.625269,0.41184,0.285393,-0.00789093,-0.0316794,17.0936,17.0913,9.48212,9.24949,8.94388,8.39805,8.29451,7.84748,23.3967,23.0102,22.4745,22.1503,22.0548,21.8708,21.5977,21.4813,5.44021,5.10742,4.69192,4.51284,4.39126,4.16661,3.9565,3.69026,4.07732,3.35149,3.23811,2.94401,2.70735,2.61992,2.22242,2.17074,2,6,1,0,0,0,0,0,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,2,5,2,5,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,5,0,0,0,0,1,0,5,2,2,0,0,0,0,0,1,1,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.193821,0.26087,3.27094,"81406-37-3","Fluroxypyr-meptyl","Fluroxypyr-meptyl","octan-2-yl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate","CCCCCCC(C)OC(=O)COc1[n]c(F)c(Cl)c(N)c1Cl",-7.9957,54745,"1-methylheptyl 2-[(4-amino-35-dichloro-6-fluoro-2-pyridyl)oxy]acetate","2-[(4-amino-35-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid octan-2-yl ester","octan-2-yl 2-(4-amino-35-dichloro-6-fluoropyridin-2-yl)oxyacetate","octan-2-yl 2-(4-amino-35-dichloro-6-fluoropyridin-2-yl)oxyacetate","octan-2-yl 2-[4-azanyl-35-bis(chloranyl)-6-fluoranyl-pyridin-2-yl]oxyethanoate","2-[(4-amino-35-dichloro-6-fluoro-2-pyridyl)oxy]acetic acid 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/h9H3-8H21-2H3(H21920)","OLZQTUCTGLHFTQ-UHFFFAOYSA-N","C15H21Cl2FN2O3",367.2,"CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F","https://pubchem.ncbi.nlm.nih.gov/compound/54745","Validation"
"Row95",0,0,0,1,1,0,0,0,0,0,0,11,2,10,0.47619,0,11,26.5,18,0,0,0,0,14,3,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,315.226,8.29543,38,20,39,21,2,0,2,199.421,64.3047,1.69223,6,0.00122762,13.4054,1.80451,1.95476,28,86.9385,79,0.238474,25.5014,0.671088,37.2431,0.980083,37.6397,0.990518,46.744,1.23011,27.8966,0.734122,100,238.21,198,13,388.306,43.1667,3270,5012.99,3162,7024.75,19.5406,103.533,790,4.15789,66.0048,42.3222,680.5,28.8386,1224,21.1611,2.54789,1184,5105,22.9789,135.028,2366,635.573,635.125,704.689,649.3,647.462,647.763,746.472,2.03385,2.41412,2.41478,2.26749,2.39208,2.3956,2.39646,2.50994,2.11537,5.18732,16.1924,79.7406,41.2747,2.06373,14.5876,9.54866,8.61419,6.65786,5.59414,3.60844,0.729379,0.454698,0.297041,0.18494,0.121612,0.0751757,12.7329,7.2413,5.62381,3.7426,2.7367,1.64512,0.636643,0.344824,0.193925,0.103961,0.0594935,0.0342732,13.9209,9.16376,8.09483,6.27037,5.11704,3.37201,1.03447,65.7093,3.10247,145.32,52.074,15.3008,6.57389,3.73258,5.0293,291,143,7.15,1.08,13.8,51,560,60,0.571548,0.327312,0.18105,0.0917426,0.8,2,0.432193,2.26096,2.99381,7.37854,568.824,5829.04,3.92193,4.28995,1.95887,4.86925,2.83339,2.0316,35.9982,0.334937,0.497813,1.00938,1.69223,64.3047,0.322457,3.5557,0.309042,2.81728,107.057,0.536837,2.43065,0.514503,4.43162,168.402,0.844452,0.816304,0.809321,4.75438,180.666,0.905953,0.49355,0.868263,4.91227,186.666,0.93604,0.335655,0.897099,4.91227,186.666,0.93604,0.335655,0.897099,2.43432,3.4012,66.1279,66.0815,73.3149,77.7087,67.615,67.4188,67.494,1.97269,1.99909,-0.351601,-1.02579,1.12835,1.25102,1.07593,130.283,130.164,146.981,156.443,134.102,133.587,133.912,0,48.6896,59.8323,0,0,0,0,0,0,0,0,48.6896,59.8323,0,0,0,0,0,0,0,29,36,46,48,51,46,41,34,23,76.625,127.438,164.313,194.125,211.781,250.031,291.938,306.281,418,2312.84,5.53311,21.3652,39.778,20.1109,20.297,0,12,0,0,0,42,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,21,50,115,279,656,1608,2749,20,42,0,158,10,714,27.9783,42.1034,44.7999,56.028,43.2073,45.1204,35.2238,19.0627,25.4063,38.5655,44.5505,46.2467,46.1276,44.5423,36.0956,21.9171,40.778,71.2775,96.1733,104.309,108.899,106.762,92.0174,61.5065,36.5562,55.5626,62.4352,65.749,63.4223,64.8688,55.2562,33.7721,0.293686,0.4928,0.414759,0.328124,-0.0525151,0.0379289,-0.0586498,0.0424028,0.542916,0.542161,0.554081,0.581003,0.62509,0.513002,0.550281,0.339448,0.709803,0.723903,0.748767,0.75329,0.770942,0.753714,0.794526,0.654685,0.327767,0.39871,0.428077,0.737666,0.419088,0.596002,0.640239,0.713974,0.503893,0.680539,0.906144,0.74669,0.503928,1.00522,1.1719,1.66493,0.294286,0.318795,0.338458,0.390006,0.538291,0.601336,0.751485,0.965703,0.499663,0.563919,0.658129,0.740145,0.926284,0.997502,1.27482,1.73912,0.956925,0.701516,0.859004,1.2361,1.59722,2.03711,2.40595,2.57373,5,2.66667,2.03472,1.04833,0.7675,0.319229,0.262224,0.135299,0.0246914,0,0.263158,0.140351,0.107091,0.0551754,0.0403947,0.0168015,0.0138012,0.00712098,0.00129955,0,0.645193,17.0021,17.0001,8.00611,7.17965,7.03602,6.8807,6.31181,6.19541,22.4571,22.4547,20.8899,20.7769,20.7398,20.7258,20.6866,20.6248,3.4726,3.29795,3.29389,3.13948,2.9892,2.85129,2.77382,2.66059,1.0787,1.01803,0.940415,0.886328,0.631716,0.130919,-0.0335299,-0.167401,17.0936,17.0913,9.22779,8.78654,8.33152,7.81826,7.65949,7.36401,23.4954,23.0304,22.6541,22.2818,21.9626,21.585,21.4573,21.3321,5.35124,5.21417,4.69297,4.2448,4.03863,3.88657,3.78214,3.45252,4.12435,3.41314,3.21047,3.04777,2.76478,2.4792,2.03414,1.95685,1,4,0,1,0,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,2,1,1,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,6,1,2,0,0,0,0,0,0,3,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.72792,-0.217343,0.52381,2.53001,"79983-71-4","Hexaconazole","Hexaconazole","2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol","CCCCC(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl",-6.8697,66461,"2-(24-dichlorophenyl)-1-(124-triazol-1-yl)hexan-2-ol","2-(24-dichlorophenyl)-1-(124-triazol-1-yl)-2-hexanol","2-(24-dichlorophenyl)-1-(124-triazol-1-yl)hexan-2-ol","2-(24-dichlorophenyl)-1-(124-triazol-1-yl)hexan-2-ol","2-(24-dichlorophenyl)-1-(124-triazol-1-yl)hexan-2-ol","2-(24-dichlorophenyl)-1-(124-triazol-1-yl)hexan-2-ol","InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(208-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-579-1020H2-368H21H3","STMIIPIFODONDC-UHFFFAOYSA-N","C14H17Cl2N3O",314.2,"CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O","https://pubchem.ncbi.nlm.nih.gov/compound/66461","Validation"
"Row102",0,0,0,1,1,0,0,0,0,0,0,8,2,5,0.277778,1,6,24,12,0,0,0,0,12,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,232.242,8.00834,29,17,30,18,2,1,0,140.881,48.0875,1.65819,3,0.00212629,12.3068,2,2.06252,19,71.8645,69.7647,0.304015,19.881,0.685551,28.8627,0.995267,29.5709,1.01968,36.52,1.25931,21.5197,0.74206,80,272,124,9,360,38,2545,4647,2557,8019,17.5757,8.83176,593,4.36029,48.8488,32.7586,519.667,25.8,1003,16.3793,4.17557,877,4070,16.5726,96.5143,1814,436.447,436.635,541.688,432.938,427.637,425.133,802.393,1.63293,2.24072,2.24045,2.08529,2.24686,2.25308,2.25899,2.45599,1.71346,2.94814,17.219,79.3556,41.1667,2.42157,11.9244,8.39818,6.6478,5.50291,4.34648,2.75616,0.701438,0.466565,0.302173,0.203811,0.140209,0.09504,9.20459,5.28615,3.38463,2.2104,1.39982,0.705362,0.541447,0.293675,0.153847,0.0818668,0.0451554,0.0243228,11.9244,8.39818,6.6478,5.50291,4.34648,2.75616,0.881025,54.0132,3.10529,105.624,37.7124,11.7492,6.11791,3.36577,4.22828,285,136,8,1.17647,11.5156,50,336,40,0.543697,0.319434,0.171607,0.0726155,1,2,0.480878,2.46924,3.16289,6.84562,430.153,4059.45,3.29277,4.06223,1.48366,4.83659,3.03128,1.91968,28.5557,0.274342,0.431311,0.742201,1.65819,48.0875,0.341333,3.19979,0.320737,2.57733,74.7425,0.530535,2.28065,0.498523,3.483,101.007,0.716966,1.37498,0.673705,4.00436,116.127,0.824286,0.853617,0.77455,4.09936,118.881,0.84384,0.758621,0.792924,4.09936,118.881,0.84384,0.758621,0.792924,2.25765,3.4012,52.9744,52.9973,65.8204,98.1508,52.5544,51.8986,51.6092,1.03571,1.03275,-0.548812,-3.5583,1.09853,1.17237,1.22848,104.913,104.962,132.19,199.86,104.01,102.625,101.99,0,41.8292,51.1756,0,0,0,0,0,0,0,0,41.8292,51.1756,0,0,0,0,0,0,0,22,27,31,29,25,26,24,22,20,58.75,88.625,124.438,116.313,156.688,163.688,127.625,139.875,301,1489,4.94684,13.3953,34.32,17.1064,17.2777,3,26,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,40,89,200,448,1009,1821,17,36,0,124,10,510,21.5529,27.7732,25.02,22.5972,19.129,16.8521,16.9454,14.4087,19.8523,27.1932,26.4217,21.9885,19.0326,17.1575,17.1463,16.3988,32.2609,55.1153,62.4681,49.4278,46.2468,36.3982,36.0472,37.4922,26.0138,35.1023,34.2464,27.7626,23.7893,21.3447,20.682,19.7974,0.519411,0.353708,0.333383,-0.123737,-0.362346,0.0868588,0.330461,0.114505,0.672385,0.497288,0.514724,0.167047,0.380439,0.459111,0.384837,0.936552,0.665071,0.553904,0.665101,0.292054,0.448775,0.653051,0.629714,0.859432,0.924923,0.93838,0.923177,0.996518,0.919035,0.886034,0.99127,1.02261,0.0609426,0.0654292,0.0617617,0.0775173,0.0944075,0.159749,0.114631,0.0887028,0.541533,0.649747,0.289889,0.767424,0.818412,0.473437,0.6605,0.817416,0.487988,0.70448,0.468003,0.937783,0.924634,0.745144,1.1114,0.841271,0.76196,1.06662,1.29103,1.97239,2.41781,1.32727,0.830126,1.37422,2,1.33333,0.659722,0.236111,0.260556,0.208118,0.105903,0.0486505,0.0206327,0.00469136,0.125,0.0833334,0.0412326,0.0147569,0.0162847,0.0130074,0.00661892,0.00304065,0.00128954,0.00029321,0.304857,8.01792,8.01346,8.00366,7.08972,7.02866,6.30882,6.16626,6.148,20.8907,20.7573,20.7275,20.6855,20.6779,20.6717,20.5077,20.482,3.49443,3.48688,3.46793,3.09191,2.98856,2.77586,2.62986,2.618,1.0743,1.00278,0.993642,0.653685,0.633358,0.60087,-0.0412593,-0.0836212,9.24954,9.08496,8.57972,8.38621,8.30278,7.65788,7.22474,7.13114,23.143,22.2906,21.9065,21.8042,21.6151,21.5747,20.226,19.8513,5.25637,5.05352,4.81231,4.49398,3.92413,3.87568,3.69474,3.50094,3.96972,3.2628,3.08033,2.60674,2.52127,2.32941,1.79906,1.73187,0,1,0,0,2,1,0,5,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,4.58496,-0.691923,0.333333,0.723431,"74782-23-3","OXABETRINIL","Oxabentrinil","N-(1,3-dioxolan-2-ylmethoxy)-1-phenylprop-2-yn-1-imine","N#C/C(=N\OCC1OCCO1)/c1ccccc1",-5.4001,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Validation"
"Row110",0,0,0,1,1,0,0,0,0,0,0,9,2,8,0.363636,3,6,28,11,0,0,0,0,13,1,5,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,332.143,10.3795,32,21,33,22,2,0,2,160,60.2309,1.88222,9,0.00133646,13.2355,1.66887,1.8781,36,92.426,83.3333,0.229685,23.3826,0.730706,33.0627,1.03321,33.5749,1.04922,40.744,1.27325,26.5771,0.830533,110,351.21,248,16,624.306,48.1667,3555,6471.1,3361,10458.3,20.1774,760.672,875,4.16667,72.8722,46.4006,714.6,28.8747,1382,23.2003,2.81881,1414,6494,23.1435,137.03,3584,674.533,674.188,812.963,686.756,680.982,679.841,946.952,2.13745,2.53509,2.53551,2.32177,2.51643,2.52727,2.52513,2.80129,3.14914,5.48297,36.6508,104.351,55.4414,2.64006,15.7841,9.79075,9.4205,7.6432,6.55724,4.32126,0.751623,0.445034,0.28547,0.173709,0.113056,0.0664809,12.6954,6.75729,5.26277,3.29211,2.36353,1.3225,0.604543,0.30715,0.159478,0.0748207,0.0407505,0.0203461,15.1174,9.40585,8.87617,7.32893,6.11335,4.0882,0.921449,68.9974,3.0313,162.907,52.2227,16.0784,5.8308,2.86082,4.46428,327,162,7.71429,1.34694,14.3492,58,532,67,0.59624,0.360336,0.198113,0.100413,1,2,0.418316,2.4702,3.06066,7.51095,642.739,6572.08,3.88018,4.36104,1.95607,4.97065,2.92765,2.05308,37.2016,0.331923,0.492655,1.00033,1.88222,60.2309,0.376443,3.11778,0.356116,2.84146,90.9267,0.568292,2.15854,0.537605,4.11673,131.735,0.823346,0.883271,0.778887,4.39032,140.49,0.878064,0.60968,0.83065,4.39032,140.49,0.878064,0.60968,0.83065,4.39032,140.49,0.878064,0.60968,0.83065,2.53904,3.4012,66.7598,66.7226,80.6187,95.7841,68.1602,67.5413,67.543,2.68697,2.71124,-0.631737,-6.39576,1.84087,2.08153,1.84745,130.833,130.734,161.869,198.453,134.48,133.001,133.239,0,47.8393,57.6944,0,0,0,0,0,0,0,0,47.8393,57.6944,0,0,0,0,0,0,0,33,44,58,65,68,64,67,55,44,79.75,131.375,183.438,219.5,227.875,320.125,276.125,285.188,583,2141.94,3.67399,17.5778,41.4102,21.0753,21.298,0,8,0,0,0,8,0,0,31,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,22,55,132,333,818,2075,3456,21,44,0,176,10,848,29.6492,48.2858,54.1852,60.8832,44.259,52.3753,26.2146,25.3875,23.3281,34.581,39.4631,37.1894,34.1207,31.6733,22.8303,16.5289,36.3077,63.4215,79.5418,80.1671,71.3931,70.1376,60.7071,38.7172,33.2485,50.6013,55.653,51.145,45.0359,39.7679,30.7927,22.6426,0.110076,0.427627,0.152877,0.110087,0.288554,-0.328146,0.34896,-0.480589,0.216832,0.149137,0.0777721,0.278078,0.474222,0.144154,0.528724,0.538009,0.444058,0.357438,0.239581,0.333425,0.6084,0.228311,0.861443,0.699793,0.144366,0.239817,0.203031,0.541513,0.217335,0.624114,0.413361,0.86739,0.56697,0.658306,0.675255,0.618719,0.85554,1.41178,1.46416,1.57409,0.401598,0.571448,0.848758,0.789877,0.645856,1.1777,1.0372,0.815331,0.577829,0.759564,1.0878,0.840938,0.894657,1.3134,1.71394,1.06342,1.03509,0.717016,1.01003,1.3312,0.813983,2.3342,1.17647,2.77486,6.5,3.55556,3.20139,1.55333,0.982778,0.573197,0.21875,0.102545,0.065625,0.0123457,0.325,0.177778,0.160069,0.0776667,0.0491389,0.0286599,0.0109375,0.00512724,0.00328125,0.000617284,0.838276,17.0021,17.0001,8.03217,8.02625,8.02131,8.00305,8.00289,7.02881,22.4571,22.4547,20.8804,20.7636,20.727,20.7241,20.6902,20.5912,3.52089,3.51203,3.5028,3.467,3.46688,3.2978,3.29389,2.98668,0.968447,0.951433,0.631638,0.626276,0.416133,0.412824,0.411019,-0.0214721,17.0936,17.0913,9.4808,9.15353,8.83795,8.53586,8.343,8.2559,23.457,23.0033,22.5514,22.406,21.6654,21.633,21.4133,21.2434,5.48891,5.1646,4.95622,4.60844,4.28765,4.23292,4.05324,3.87979,4.09355,3.65572,3.25176,3.10454,2.81847,2.62968,2.26784,2.04487,2,1,0,0,0,0,1,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,6,2,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,2,1,0,0,0,3,0,3,0,0,0,0,2,1,0,0,2,0,0,0,0,0,3,2,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.80735,-0.609731,0.272727,2.41448,"72391-46-9, 84332-86-5","CHLOZOLINATE, Chlozolinate","Chlozolinate","ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate","CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O",-7.01775,51574,"ethyl 3-(35-dichlorophenyl)-5-methyl-24-dioxo-oxazolidine-5-carboxylate","3-(35-dichlorophenyl)-5-methyl-24-dioxo-5-oxazolidinecarboxylic acid ethyl ester","ethyl 3-(35-dichlorophenyl)-5-methyl-24-dioxo-13-oxazolidine-5-carboxylate","ethyl 3-(35-dichlorophenyl)-5-methyl-24-dioxo-13-oxazolidine-5-carboxylate","ethyl 3-[35-bis(chloranyl)phenyl]-5-methyl-24-bis(oxidanylidene)-13-oxazolidine-5-carboxylate","3-(35-dichlorophenyl)-24-diketo-5-methyl-oxazolidine-5-carboxylic acid ethyl ester","InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H3H21-2H3","IGUYEXXAGBDLLX-UHFFFAOYSA-N","C13H11Cl2NO5",332.13,"CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/51574","Validation"
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"Row164",0,0,0,1,1,0,0,0,0,0,0,13,2,10,0.434783,2,11,30.5,19,0,0,0,0,17,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,301.347,7.34992,41,22,42,23,2,0,0,219.66,61.4621,1.49908,8,0.000771605,14.3341,1.73684,1.91851,35,97.7608,86.7273,0.211369,27.2998,0.66585,40.2549,0.981827,41.0405,1.00099,51.216,1.24917,29.5921,0.721759,110,345,220,14,559,48.5,3900,7028,3740,11555,20.882,492.467,954,4.12987,77.9345,48.6056,849.5,32.7994,1430.5,24.3028,2.30695,1452,6338,28.1169,164.677,2736,752.858,753.065,871.216,746.101,744.175,735.264,960.009,2.22361,2.48141,2.48116,2.33663,2.48718,2.4926,2.49834,2.66854,2.1643,5.76584,28.7389,127.672,54.8333,2.49242,16.2757,10.4684,9.18847,7.97667,6.19471,4.25678,0.739803,0.455149,0.28714,0.185504,0.114717,0.0709464,13.0914,6.94862,5.05686,3.52893,2.42717,1.38294,0.595062,0.302114,0.158027,0.0820682,0.0449477,0.023049,16.2757,10.4684,9.18847,7.97667,6.19471,4.25678,0.906341,66.4889,3.13794,171.973,50.1913,16.155,6.69386,3.18948,4.91541,288,143,6.5,0.909091,13.7521,55,698,62,0.580952,0.36274,0.192346,0.0964138,1,2,0.405403,2.08377,2.86604,7.68664,662.054,7333.05,3.87966,4.43296,1.87789,5.22051,2.7096,2.08871,37.8958,0.32669,0.477669,1.0203,1.49908,61.4621,0.279806,3.85848,0.266296,2.33974,95.9295,0.436719,3.01781,0.415632,4.06746,166.766,0.759201,1.29009,0.722544,4.50342,184.64,0.840574,0.854135,0.799988,4.50342,184.64,0.840574,0.854135,0.799988,4.5522,186.64,0.849679,0.805355,0.808653,2.4496,3.4012,70.6082,70.6278,81.8236,92.2596,69.9918,69.7807,68.9852,1.14286,1.13955,-0.570459,-5.6961,1.19607,1.30151,1.32852,140.074,140.116,164.218,190.408,138.788,138.26,136.642,0,53.5363,67.5981,0,0,0,0,0,0,0,0,53.5363,67.5981,0,0,0,0,0,0,0,32,43,54,60,59,52,48,40,24,92.125,148.438,201.313,231,248.438,330.188,381.375,321.469,483,2759.22,5.71267,25.6654,43.507,22.1157,22.2959,0,9,0,0,0,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,55,130,315,760,1854,3159,22,46,0,174,10,796,27.0852,38.6264,43.8167,47.5013,51.8824,49.1908,31.662,10.4337,27.2453,38.6259,44.493,51.0189,57.5398,57.7062,45.3923,27.203,43.7328,74.3803,86.8367,104.874,118.556,141.854,129.092,79.7307,37.1888,52.8737,58.8745,63.7109,70.2991,69.6686,53.6918,33.0637,0.436886,0.388162,0.367574,0.191421,0.449679,0.402416,0.43021,0.99198,0.187866,0.158158,0.219923,0.479514,0.432823,0.411555,1.09721,1.09751,0.433765,0.435622,0.422013,0.656408,0.640669,0.507331,1.12682,1.42867,0.809843,0.853721,0.937986,0.901656,0.961423,1.0829,1.06133,0.915865,0.101101,0.0947395,0.06712,0.125784,0.128576,0.0846672,0.0891315,0.0514434,0.461746,0.548037,0.861348,0.644167,0.697969,1.09343,0.629283,0.507442,0.692802,0.908186,1.25016,1.00985,1.13671,1.34128,0.77702,1.11189,1.30679,1.38311,1.28818,1.45141,0.823076,0.825345,0.864344,0.210531,4,3.11111,2.09028,1.85333,1.13167,0.54195,0.277884,0.0612245,0,0,0.190476,0.148148,0.099537,0.088254,0.0538889,0.0258071,0.0132326,0.00291545,0,0,0.622259,8.0301,8.02328,8.02017,8.00373,7.02964,6.3157,6.24219,6.18361,20.8986,20.8326,20.7631,20.7394,20.7316,20.7036,20.585,20.5841,3.51715,3.50793,3.49987,3.46841,2.99231,2.77984,2.70266,2.65361,1.02288,0.999765,0.949818,0.626227,0.60416,0.414908,0.41181,-0.0231635,9.36986,9.20858,8.94533,8.64813,8.27161,7.97492,7.58114,7.44654,23.1978,22.7937,22.2128,22.1606,21.948,21.7997,20.9054,20.834,5.42182,5.20454,5.04448,4.70627,4.10612,4.05114,3.89703,3.66128,4.02934,3.86216,3.29935,2.96233,2.90762,2.72638,2.1079,1.9486,4,0,1,0,0,0,0,6,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,6,3,1,0,0,0,0,1,0,2,0,1,0,0,0,0,0,2,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.93074,-0.761772,0.478261,2.77326,"57646-30-7","FURALAXYL","Furalaxyl","methyl N-(2,6-dimethylphenyl)-N-(furan-2-ylcarbonyl)alaninate","COC(=O)C(C)N(c1c(C)cccc1C)C(=O)c1ccco1",-6.2798,42504,"methyl 2-[N-(furan-2-carbonyl)-26-dimethyl-anilino]propanoate","2-(N-[2-furanyl(oxo)methyl]-26-dimethylanilino)propanoic acid methyl ester","methyl 2-[<I>N</I>-(furan-2-carbonyl)-26-dimethylanilino]propanoate","methyl 2-[N-(furan-2-carbonyl)-26-dimethylanilino]propanoate","methyl 2-[(26-dimethylphenyl)-(furan-2-ylcarbonyl)amino]propanoate","2-[N-(2-furoyl)-26-dimethyl-anilino]propionic acid methyl ester","InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-1013H1-4H3","CIEXPHRYOLIQQD-UHFFFAOYSA-N","C17H19NO4",301.34,"CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2","https://pubchem.ncbi.nlm.nih.gov/compound/42504","Validation"
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"Row173",0,0,0,0,2,0,0,0,0,0,0,12,2,11,0.478261,0,12,29,15,0,0,0,0,15,2,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,312.295,8.44042,37,22,38,23,2,0,3,192.75,66.7882,1.80509,8,0.000868056,14.0985,1.71429,1.89808,35,100.095,96.7273,0.245954,25.161,0.680027,37.7412,1.02003,38.8421,1.04979,45.776,1.23719,25.5132,0.689545,114,412,240,16,717,51.5,4354,9286,4199,17879,21.4198,760.694,1064,4.60606,76.2227,48.0219,861.166,33.2499,1880,24.011,3.28465,1520,6856,26.4423,169.21,3434,822.774,820.805,930.647,818.675,813.391,810.712,1263.85,1.98887,2.17056,2.17274,2.05589,2.17574,2.1788,2.18399,2.39035,5.99689,5.01163,39.2876,76.3453,66.3333,3.01515,16.3805,10.232,10.3381,7.3563,5.85535,4.32632,0.744567,0.44487,0.304062,0.179422,0.117107,0.0772557,12.0026,6.57369,5.12042,3.36423,2.23995,1.30102,0.545572,0.285813,0.1506,0.0820543,0.044799,0.0232325,16.3805,10.232,10.3381,7.3563,5.85535,4.32632,0.857438,65.9039,3.19576,168.286,50.9881,16.4102,6.03545,3.63806,4.50194,385,190,8.63636,1.39669,17.5207,68,632,64,0.599892,0.326609,0.168434,0.0843937,0.833333,2,0.405403,2.55605,3.24441,7.61999,749.458,8107.67,3.69785,4.42749,1.71676,5.01778,3.03495,2.06781,38.483,0.284444,0.43378,0.816726,1.80509,66.7882,0.346502,3.40437,0.330636,2.81853,104.286,0.541041,2.39092,0.516268,4.04676,149.73,0.776811,1.16269,0.741242,4.06716,150.485,0.780728,1.14229,0.74498,4.22933,156.485,0.811856,0.980126,0.774683,4.22933,156.485,0.811856,0.980126,0.774683,2.47075,3.58352,77.4092,77.192,88.5792,126.113,76.9864,76.4614,76.1817,1.78571,1.88681,-0.899778,-10.6299,1.9177,1.99594,2.1135,153.506,152.969,178.058,262.856,152.594,151.45,150.877,0,0,134.861,0,0,0,0,0,0,0,0,0,134.861,0,0,0,0,0,0,0,34,41,50,56,54,64,64,48,32,84,142.5,234,251.438,372.938,459,450.563,512.578,548,4070.86,7.42858,39.722,43.5085,22.0894,22.2642,0,24,0,0,60,0,0,0,6,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,57,132,327,775,1922,3258,22,46,0,182,0,868,27.6925,46.2908,43.395,46.1735,41.6197,28.0652,20.1579,25.372,25.2914,37.148,44.7439,49.2619,47.938,36.3035,21.8599,16.4606,41.1117,73.3991,84.3727,109.326,113.868,107.281,59.6434,47.6041,33.0814,47.5683,57.1105,61.2516,59.7203,45.1379,25.9495,15.407,0.252299,0.61368,0.326372,0.230287,-0.0762978,-0.0307453,-0.0932876,-0.00523414,0.253363,0.369609,0.418308,0.770915,0.589186,0.344184,0.253055,0.173989,0.566859,0.640722,0.683482,0.925688,0.680022,0.629519,0.292774,0.237163,0.613135,0.917822,0.685644,0.775038,0.796776,0.734345,0.787021,1.15507,0.20596,0.091877,0.177192,0.199651,0.211684,0.229275,0.304851,0.39312,0.369286,0.295001,0.628111,0.561958,1.00517,0.687918,0.800572,0.696691,0.602102,0.637583,1.00752,0.799867,1.20411,1.1458,0.850018,1.00755,1.27553,0.591054,1.14325,1.36435,1.97917,1.81173,1.44452,1.19314,7,3.33333,2.4375,1.35111,0.6875,0.562449,0.329861,0.283951,0.105625,0.0620345,0.333333,0.15873,0.116071,0.0643386,0.0327381,0.0267833,0.0157077,0.0135215,0.00502976,0.00295402,0.769208,9.01413,8.999,8.999,8.01024,8.00578,7.06575,7.02073,6.31369,20.8957,20.8257,20.7585,20.7308,20.7275,20.5896,20.5858,20.583,3.9471,3.919,3.919,3.47976,3.47232,3.05423,2.97305,2.7811,0.881079,0.632147,0.630761,0.295,0.295,0.252049,-0.0158931,-0.0457777,9.91385,9.0117,9,9,8.83398,8.6484,8.11443,7.82288,23.2227,22.7966,22.227,21.9057,21.8042,21.1464,21.1104,20.8644,5.38203,5.26438,5.01651,4.65729,4.06653,3.94615,3.92,3.92,4.03188,3.6936,3.14106,2.80697,2.60674,2.52638,2.38489,2.09723,2,0,1,2,0,0,0,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,2,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,7,2,1,0,0,0,0,0,0,2,1,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.215812,0.521739,2.30184,"56425-91-3","FLURPRIMIDOL","Flurprimidol","2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol","CC(C)C(O)(c1ccc(cc1)OC(F)(F)F)c1c[n]c[n]c1",-6.4389,73668,"2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol","2-methyl-1-(5-pyrimidinyl)-1-[4-(trifluoromethoxy)phenyl]-1-propanol","2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol","2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol","2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethyloxy)phenyl]propan-1-ol","2-methyl-1-(5-pyrimidyl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol","InChI=1S/C15H15F3N2O2/c1-10(2)14(2112-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(1617)18/h3-1021H1-2H3","VEVZCONIUDBCDC-UHFFFAOYSA-N","C15H15F3N2O2",312.29,"CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O","https://pubchem.ncbi.nlm.nih.gov/compound/73668","Validation"
"Row174",0,0,0,0,2,0,0,0,0,0,0,13,2,8,0.380952,1,12,28,19,0,0,0,0,17,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,269.348,6.90636,39,20,40,21,2,0,0,206.131,53.9332,1.3829,6,0.00115741,13.5231,1.81818,1.96631,27,89.1775,88,0.272772,25.8702,0.66334,37.5412,0.962594,38.2065,0.979653,48.032,1.23159,28.8346,0.739348,98,252,174,12,428,42.5,3656,5790,3581,8614,20.0064,103.392,880,4.63158,63.7009,41.0036,743.5,31.5085,1563,20.5018,4.02462,1420,7424,19.6461,124.302,3361,678.268,678.435,771.335,673.553,671,665.359,871.892,1.7901,2.13731,2.13718,2.06011,2.14042,2.14326,2.14639,2.23564,1.77334,5.21649,15.4496,115.248,44.6667,2.23333,14.5352,9.55855,8.66679,6.30999,5.38801,3.76636,0.726758,0.455169,0.309528,0.191212,0.131415,0.083697,12.0126,6.69737,4.96348,2.85338,1.94542,1.14183,0.600632,0.318922,0.177267,0.0864661,0.0474493,0.025374,14.5352,9.55855,8.66679,6.30999,5.38801,3.76636,0.956767,59.1534,3.21242,139.016,35.6446,14.4481,6.4647,4.01565,4.67014,356,174,8.7,1.33,14,64,480,56,0.572083,0.311274,0.169796,0.0843965,0.833333,2,0.432193,2.54644,3.26731,7.33339,620.789,6453.39,3.78418,4.29533,1.83949,5.07561,3.12673,2.01366,36.4464,0.285119,0.443462,0.788185,1.3829,53.9332,0.261646,3.9025,0.248966,2.32583,90.7075,0.440049,2.95957,0.418723,3.71401,144.846,0.702692,1.57139,0.668639,4.23362,165.111,0.801002,1.05178,0.762184,4.45132,173.601,0.842191,0.834085,0.801376,4.56067,177.866,0.86288,0.724735,0.821063,2.3292,3.58352,70.2355,70.253,79.9902,92.09,69.7617,69.4653,68.9177,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,139.828,139.865,160.314,187.014,138.845,138.201,137.078,0,0,112.587,0,0,0,0,0,0,0,0,0,112.587,0,0,0,0,0,0,0,28,33,41,45,42,41,44,38,39,80,135,207.375,201.938,239.906,309.656,333.281,459.844,487,4415.69,9.06712,44.2978,39.9878,20.0752,20.2602,0,4,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,49,110,258,586,1377,2421,20,42,0,154,0,672,23.9368,33.3209,33.4574,31.8683,27.0237,24.9465,20.542,18.3116,26.2579,36.9543,40.7209,38.2625,35.9768,33.1173,29.9628,25.4185,40.5183,67.5277,85.177,84.8718,81.8455,75.2093,65.6523,63.992,37.6684,52.293,55.7215,50.6978,47.5235,45.1922,40.7863,32.377,0.621069,0.547103,0.321087,0.165285,0.477808,0.655259,0.756809,0.475358,0.291181,0.443958,0.263609,0.577371,0.312768,0.65895,0.297438,0.447844,0.59192,0.589099,0.561494,0.641346,0.611716,0.808636,0.662402,0.59789,0.849089,0.950333,0.894601,1.04071,0.906484,0.986901,0.897948,1.0801,0.0826917,0.0566687,0.105887,0.0718997,0.0998476,0.0487189,0.0913636,0.0680089,0.286726,0.460957,0.422705,0.579195,0.514051,0.426739,0.571707,1.14726,0.631394,0.662512,0.871638,0.762544,1.00044,0.698563,1.11774,1.58586,0.871302,1.01333,1.48422,1.65167,1.07414,0.701621,0.399242,0.582211,4.5,1.77778,1.625,0.844444,0.611111,0.284898,0.227431,0.122953,0.105625,0.0372411,0.236842,0.0935673,0.0855263,0.0444444,0.0321637,0.0149946,0.01197,0.0064712,0.00555921,0.00196006,0.533499,8.02215,8.00995,7.01985,6.31824,6.29784,6.17418,6.1594,6.15374,20.9001,20.8805,20.7552,20.741,20.7362,20.7284,20.7278,20.6093,3.50412,3.48058,2.97327,2.78552,2.76171,2.64338,2.62797,2.62241,1.10286,1.08798,1.063,1.00755,0.924842,0.624037,0.414921,-0.0139529,9.10136,9.0001,8.48916,8.37896,7.68281,7.45928,7.29887,7.28039,23.196,23.0746,22.1297,22.0783,21.9844,21.868,21.8241,21.0648,5.27125,5.13519,4.7361,4.52005,3.94827,3.91178,3.75247,3.66582,4.02508,3.93765,3.12905,2.94266,2.77797,2.68755,2.55213,2.24794,3,0,1,0,0,0,0,8,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,8,2,2,0,0,0,0,0,0,1,1,2,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.80735,-0.836378,0.571429,3.82476,"55814-41-0","MEPRONIL","Mepronil","2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide","Cc1ccccc1C(=O)Nc1cc(ccc1)OC(C)C",-6.3768,41632,"N-(3-isopropoxyphenyl)-2-methyl-benzamide","2-methyl-N-(3-propan-2-yloxyphenyl)benzamide","2-methyl-<I>N</I>-(3-propan-2-yloxyphenyl)benzamide","2-methyl-N-(3-propan-2-yloxyphenyl)benzamide","2-methyl-N-(3-propan-2-yloxyphenyl)benzamide","N-(3-isopropoxyphenyl)-2-methyl-benzamide","InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H1-3H3(H1819)","BCTQJXQXJVLSIG-UHFFFAOYSA-N","C17H19NO2",269.34,"CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/41632","Validation"
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"Row183",0,0,0,0,2,0,0,0,0,0,0,11,3,5,0.3125,0,11,21.5,3,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,300.401,16.6889,18,15,19,16,2,0,5,75.0586,25.4748,1.41527,7,0.00756015,9.76973,1.69811,1.91806,26,56.255,43.2,0.235221,16.5094,0.917191,18.8353,1.04641,18.5223,1.02901,21.76,1.20889,24.9558,1.38643,80,142.025,172,13,272.265,31.6667,1376,1764.58,1282,1989.81,14.4347,73.2666,324,3.08571,45.2429,31.4738,230.948,12.9463,386,15.7369,1.30605,842,4003,7.72215,44.0587,1964,195.657,194.702,237.405,226.303,222.664,231.462,202.857,2.14955,3.7458,3.74963,3.55844,3.61278,3.62977,3.58802,3.71639,0.330401,0.510785,3.36862,51.7151,24.3951,1.62634,11.1628,7.00291,6.81279,5.77574,4.53082,3.60197,0.744185,0.437682,0.283866,0.180492,0.110508,0.0692687,10.9015,5.81678,4.97585,3.81187,2.54066,1.74352,0.726768,0.363549,0.207327,0.119121,0.0619674,0.0335293,9.49611,6.04066,5.60179,4.53465,3.54493,2.76579,1.09065,57.8946,2.52539,102.343,22.5873,11.6105,4.18359,2.01388,3.23823,165,81,5.4,0.826667,6.61333,32,168,25,0.608413,0.369211,0.190597,0.107293,0.75,2,0.520919,1.90861,2.50087,6.55049,262.591,2122.36,3.77356,3.88454,1.50582,4.36673,2.48991,1.87419,21.8689,0.387735,0.550629,1.24963,1.41527,25.4748,0.339399,2.75466,0.306686,1.90487,34.2878,0.456813,2.26505,0.412783,3.03856,54.6941,0.728685,1.13136,0.658451,3.9477,71.0586,0.946708,0.222222,0.855461,3.9477,71.0586,0.946708,0.222222,0.855461,4.05881,73.0586,0.973354,0.111111,0.879538,2.46375,3.55535,26.5903,26.4494,32.9722,27.6616,31.2406,30.6775,32.0429,3.23529,3.30604,0.142857,2.70194,0.96519,1.23476,0.583039,49.9452,49.5927,65.8016,52.6213,61.5161,60.1203,63.5027,0,0,50.8627,0,0,0,0,0,0,0,0,0,50.8627,0,0,0,49.0436,0,0,0,24,32,41,52,51,45,36,32,15,90.75,173.25,324,442.969,569.531,711.914,931.184,538.207,362,3980.13,10.9948,40.7962,29.8826,15.0649,15.4196,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,48,0,0,0,0,0,16,40,96,238,580,1436,2421,15,32,0,128,0,620,26.0101,44.0201,66.5068,60.2661,52.8431,27.3544,8.96002,0,17.5094,27.0189,31.8187,25.5587,17.1021,7.53893,1.57365,0,20.4453,32.8907,43.9115,37.5442,27.1296,13.4135,3.00533,0,34.1015,54.7064,70.5519,59.7717,44.7,21.5744,5.52322,0,-0.0767306,-0.114318,0.0919439,0.108717,0.481338,0.976288,2.92793,0,-0.176514,0.268154,0.409197,0.0934767,0.403178,0.347335,0.36152,0,0.39459,0.686749,0.737956,0.562353,0.742893,0.645068,0.591183,0,-0.108535,-0.170391,-0.0193832,-0.0691715,0.27646,0.705595,2.70257,0,0.748566,0.963738,1.08081,1.40505,1.40981,1.3942,0,0,0.543933,0.492419,0.330351,0.429456,0.366483,0.187849,0,0,1.20795,1.02561,0.716024,0.930831,0.714375,0.390103,0,0,0.639906,0.853208,0.945092,1.22862,1.26012,1.22862,0,0,4,2.44445,1.5625,1.56,0.430556,0.160816,0,0,0,0,0.285714,0.174603,0.111607,0.111429,0.030754,0.0114869,0,0,0,0,0.725594,17.0052,17.0001,17.0001,17.0001,17.0001,6.35096,6.23934,6.19266,22.4609,22.455,22.4547,22.4547,22.454,20.9277,20.8147,20.7697,3.30488,3.29598,3.29394,3.29385,3.2907,2.81138,2.69667,2.65545,1.56868,1.52289,1.46517,1.28234,1.22656,1.18257,1.13297,1.03465,17.1075,17.0936,17.0913,17.0912,17.0785,8.78038,7.90839,7.55275,23.7364,23.3656,23.0577,22.9848,22.7584,22.4925,21.8771,21.6995,5.4692,4.90161,4.46153,4.25263,3.95951,3.5807,3.25859,3.05346,4.3923,3.8423,3.40993,3.21735,2.92872,2.59589,2.24236,2.04481,0,0,0,0,0,0,0,3,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.42626,-0.651148,0.6875,6.09001,"53555-65-0","1,2,3,5,7-PENTACHLORONAPHTHALENE","Naphthalene, 1,2,3,5,7-pentachloro-","1,2,3,5,7-Pentachloronaphthalene","Clc1cc(Cl)c2cc(Cl)c(Cl)c(Cl)c2c1",-5.6778,107798,"12357-pentachloronaphthalene","12357-pentachloronaphthalene","12357-pentachloronaphthalene","12357-pentachloronaphthalene","12357-pentakis(chloranyl)naphthalene","12357-pentachloronaphthalene","InChI=1S/C10H3Cl5/c11-4-1-6-5(7(12)2-4)3-8(13)10(15)9(6)14/h1-3H","OVSKLQPHXHPXDR-UHFFFAOYSA-N","C10H3Cl5",300.4,"C1=C(C=C(C2=CC(=C(C(=C21)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/107798","Validation"
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"Row245",0,0,0,0,2,0,0,0,0,0,0,12,2,4,0.25,0,12,22,7,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,257.549,11.7068,22,15,23,16,2,0,3,98.1075,30.6816,1.39462,5,0.00567012,10.3451,1.83673,1.99306,22,57.2904,46.4,0.256082,17.7346,0.806119,21.8235,0.991979,21.8178,0.991719,26.592,1.20873,24.6532,1.1206,76,144.815,148,11,254.959,31,1496,2062.81,1440,2612.37,14.8342,31.5911,348,3.31429,43.8202,30.3825,259,14.5189,448.5,15.1913,2.09109,690,3042,9.71131,57.4329,1624,237.794,237.221,262.843,256.182,253.998,259.277,242.114,1.98697,3.29962,3.30187,3.18957,3.22149,3.23147,3.20695,3.28235,0.377023,0.416948,3.35279,49.9508,26.3704,1.75802,10.8365,7.18154,6.50658,5.0566,4.68899,3.03879,0.722433,0.448846,0.295754,0.180593,0.126729,0.0759698,9.94313,5.51622,4.3613,2.88374,2.45799,1.21942,0.662875,0.344764,0.198241,0.102991,0.0664323,0.0304856,9.8365,6.60419,5.74003,4.48573,3.84618,2.68921,1.03429,52.6155,2.66081,97.4955,22.5873,10.8045,4.43426,2.27815,3.19401,190,92,6.13333,0.844444,7.22667,32,216,30,0.578095,0.336603,0.196389,0.0950734,1,2,0.520919,2.10559,2.68078,6.52752,281.482,2271.58,2.84022,3.88135,1.50582,4.58487,2.6218,1.86638,21.9506,0.35127,0.510674,1.08668,1.39462,30.6816,0.312734,3.06481,0.287077,1.92909,42.44,0.432587,2.53034,0.397097,2.86119,62.9462,0.641605,1.59824,0.588967,3.51603,77.3526,0.788447,0.943404,0.723763,3.73216,82.1075,0.836914,0.727273,0.768253,3.55034,78.1075,0.796142,0.909091,0.730826,2.39417,3.58352,32.5458,32.4664,36.2153,33.1519,35.2058,34.8797,35.6722,1.94118,1.98362,0.0857142,1.62117,0.579114,0.740854,0.349823,63.1505,62.9492,72.3449,64.6827,69.8324,69.0185,70.9946,0,0,75.1193,0,0,0,0,0,0,0,0,0,75.1193,0,0,0,0,0,0,0,22,28,37,40,37,30,28,20,16,75,137.25,222.75,253.125,303.75,410.063,444.234,512.578,301,3052.84,10.1423,31.0283,30.1402,15.0866,15.386,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,16,38,88,212,496,1201,2066,15,32,0,120,0,548,22.4424,34.8849,39.975,58.0926,25.3496,17.8327,8.42586,3.54509,18.7346,27.4692,30.3839,27.1002,20.5761,14.6136,7.32155,2.45734,23.5304,37.0607,48.0533,42.9873,35.9983,29.0006,17.7334,6.49627,33.7084,50.5461,57.4502,58.5807,38.7515,27.3906,13.8501,5.1391,0.246244,0.299945,0.357227,1.00256,0.370446,0.443149,0.548166,0.758198,0.487702,0.572523,0.152314,0.633151,0.820783,0.838449,0.436464,0.681743,0.784238,0.824944,0.606791,0.891009,1.05086,1.06489,0.828031,0.926586,0.0171389,0.0599022,0.0262849,0.833444,0.0944747,0.140949,0.18294,0.272662,0.637199,0.873749,1.23438,1.10185,1.21724,1.55321,2.07095,3.10334,0.200142,0.195647,0.270773,0.216075,0.248986,0.271173,0.361565,0.284107,0.600192,0.543673,0.821323,0.576957,0.673829,0.694844,0.926458,0.63578,0.406783,0.591685,0.788913,0.759329,0.834427,1.08476,1.44634,2.16951,3,1.55556,1.6875,0.795556,0.305556,0.24,0.046875,0.0204082,0,0,0.214286,0.111111,0.120536,0.0568254,0.0218254,0.0171429,0.00334821,0.00145773,0,0,0.546532,17.0031,17.0001,17.0001,6.33142,6.28445,6.18094,6.148,6.14745,22.4582,22.4547,22.4547,20.9092,20.8622,20.7592,20.7275,20.7241,3.29991,3.29389,3.29389,2.79587,2.74844,2.64759,2.618,2.60939,1.52268,1.49468,1.25939,1.232,1.22644,1.19692,1.09288,1.05752,17.0948,17.0913,17.0913,8.67935,8.30191,7.53006,7.22474,7.17491,23.6009,23.1255,23.0033,22.9565,22.1835,21.8925,21.8042,21.4133,5.32228,4.91919,4.33853,4.28765,3.77288,3.69474,3.14061,2.92653,4.24551,3.8371,3.29065,3.25176,2.7111,2.60674,2.14903,1.89743,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.781378,0.75,5.4715,"35693-92-6","2,4,6-TRICHLOROBIPHENYL","2,4,6-Trichlorobiphenyl","1,3,5-trichloro-2-phenylbenzene","Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1",-3.1451,37247,"135-trichloro-2-phenyl-benzene","135-trichloro-2-phenylbenzene","135-trichloro-2-phenylbenzene","135-trichloro-2-phenylbenzene","135-tris(chloranyl)-2-phenyl-benzene","135-trichloro-2-phenyl-benzene","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","C12H7Cl3",257.5,"C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/37247","Validation"
"Row249",0,0,0,0,1,0,0,0,0,0,0,7,1,10,0.588235,1,6,21,23,0,0,0,0,15,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,233.358,5.83395,40,17,40,17,1,0,0,212.877,50.2318,1.2558,6,0.00694444,9.93963,1.6063,1.79442,23,69.5633,60.9412,0.258087,24.5623,0.614058,37.8706,0.946765,38.3279,0.958198,48.808,1.2202,25.8684,0.646711,82,172,152,10,273,35.5,2047,2963,1847,3687,16.888,625.591,518,3.80882,50.7869,33.6024,473.667,0,745.5,16.8012,3.002,686,2559,24.2797,111.825,1012,440.768,440.842,486.066,437.449,437.987,432.901,476.486,2.58822,2.39111,2.39096,2.30056,2.39631,2.39703,2.40419,2.44139,1.57039,5.33651,11.202,101.263,36.4167,2.14216,13.052,7.82039,7.80231,5.1948,3.50361,2.71038,0.767767,0.460023,0.325096,0.1998,0.125129,0.0874316,11.5267,6.1711,5.7624,2.72155,1.69982,1.24505,0.678039,0.363006,0.2401,0.104675,0.0607079,0.040163,13.052,7.82039,7.80231,5.1948,3.50361,2.71038,1.08902,48.0371,2.71931,107.803,37.6126,13.9202,5.46058,3.97486,4.47132,215,112,6.58824,0.955017,9.47405,41,339,41,0.594118,0.316127,0.143827,0.0816369,1,2,0.480878,2.1163,2.85299,6.89819,388.007,3573.26,3.45482,4.0625,1.85123,4.48204,2.7435,1.93949,35.5254,0.427583,0.635868,1.27562,1.2558,50.2318,0.235966,4.06613,0.230023,2.0904,83.6159,0.39279,3.23153,0.382897,3.17886,127.154,0.597313,2.14307,0.582269,3.73321,149.328,0.701476,1.58872,0.683809,3.80208,152.083,0.714417,1.51985,0.696424,3.80208,152.083,0.714417,1.51985,0.696424,2.34923,1.79176,53.4908,53.4994,58.7364,57.614,53.1063,53.1715,52.5812,0.392857,0.391739,-0.215195,-1.75301,0.419905,0.443124,0.471382,106.589,106.607,117.688,116.981,105.793,105.9,104.691,0,0,53.5968,0,0,0,0,0,0,0,0,0,53.5968,0,0,0,0,0,0,0,24,26,28,31,22,20,18,14,6,48.75,64.625,95.4375,70.3125,82.6875,101.25,106.313,45.5625,223,687.438,3.08268,5.23675,32.8125,17.1685,17.313,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,41,91,217,494,1173,2050,17,34,0,130,0,586,19.7606,28.3899,30.7642,27.6719,27.8517,22.9944,14.811,6.09953,24.0782,35.2674,42.545,42.2035,42.3384,44.3025,34.457,18.693,39.4696,70.2513,92.7752,119.724,93.7013,112.175,114.582,62.2863,30.5597,44.558,51.4861,48.2849,48.891,52.2047,41.3094,22.7074,0.589706,0.597388,0.240536,0.382297,0.597406,0.751644,0.740438,0.882188,0.202299,0.613309,0.350408,0.50797,0.970914,0.62237,0.761898,0.933964,0.487641,0.75938,0.474238,0.701795,1.05279,0.844918,0.983971,1.18014,0.854213,0.962282,1.01395,0.976475,1.01716,0.971593,1.01252,1.03521,0.0656201,0.0502216,0.0390507,0.0633901,0.0539604,0.068572,0.0755896,0.0721114,0.483773,0.432055,0.892135,0.670646,0.403908,0.487933,0.571505,0.630117,0.917828,0.763952,1.14976,1.13146,0.759333,0.943741,1.15278,1.38362,1.19271,1.06533,1.61014,1.1096,0.832766,0.730993,0.682872,0.392312,5,2.22222,1.3125,1.19111,0.5625,0.328163,0.196181,0.0612245,0,0,0.3125,0.138889,0.0820313,0.0744445,0.0351563,0.0205102,0.0122613,0.00382653,0,0,0.679619,8.02202,7.02929,6.30944,6.21271,6.16675,6.15028,6.148,5.999,20.8896,20.7972,20.7473,20.7362,20.7275,20.5863,20.5799,20.5785,3.50403,2.98912,2.77828,2.67897,2.63626,2.618,2.61278,2.469,1.063,1.063,1.063,1.02201,0.913721,0.866694,0.414632,-0.025125,9.0883,8.55727,8.16307,7.77657,7.4458,7.22474,6.94388,6,23.1124,22.6442,22.1172,22.0225,21.8042,20.9955,20.6515,20.5795,5.16482,4.97237,4.38466,3.98479,3.9152,3.69474,3.23133,2.47,3.91078,3.4184,2.87925,2.67311,2.60674,2.1933,1.65307,1.46593,5,1,1,1,0,0,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,1,0,3,0,2,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4.39232,-0.864904,0.352941,3.61213,"35256-85-0","Tebutam","Butam","N-benzyl-2,2-dimethyl-N-(propan-2-yl)propanamide","CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C",-3.1752,92299,"N-benzyl-N-isopropyl-22-dimethyl-propanamide","22-dimethyl-N-(phenylmethyl)-N-propan-2-ylpropanamide","<I>N</I>-benzyl-22-dimethyl-<I>N</I>-propan-2-ylpropanamide","N-benzyl-22-dimethyl-N-propan-2-ylpropanamide","22-dimethyl-N-(phenylmethyl)-N-propan-2-yl-propanamide","N-benzyl-N-isopropyl-22-dimethyl-propionamide","InChI=1S/C15H23NO/c1-12(2)16(14(17)15(34)5)11-13-9-7-6-8-10-13/h6-1012H11H21-5H3","RJKCKKDSSSRYCB-UHFFFAOYSA-N","C15H23NO",233.35,"CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/92299","Validation"
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"Row282",0,0,0,0,2,0,0,0,0,0,0,12,2,4,0.25,0,12,22,8,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,239.104,10.3958,23,15,24,16,2,0,2,104.042,35.0224,1.52271,4,0.00491046,10.6328,1.91489,2.03166,20,58.2347,49.3333,0.274378,17.7103,0.770012,22.8,0.991304,22.9798,0.99912,28.184,1.22539,23.4643,1.02019,74,173.21,128,10,287.306,31.6667,1602,2414.77,1572,3359.98,15.1063,15.4596,370,3.52381,42.6988,29.5802,291,16.3127,507.5,14.7901,2.79485,716,3350,9.84905,58.4634,1660,247.821,247.519,304.862,259.125,254.668,258.233,396.481,1.84369,2.9954,2.99671,2.84844,2.94676,2.95834,2.94248,3.12223,0.730154,2.4217,5.7517,52.525,28.858,1.92387,10.6734,7.27086,6.28906,5.11098,4.02315,3.05154,0.711557,0.454429,0.299479,0.196576,0.129779,0.0847651,9.29484,5.19684,3.7803,2.47732,1.66102,0.96805,0.619656,0.324803,0.180014,0.0952814,0.0535811,0.0268903,10.0067,6.88596,5.79468,4.63309,3.59871,2.78053,0.974408,50.7925,2.75605,93.9822,24.6034,10.4904,4.66255,2.50513,3.26082,200,96,6.4,0.906667,7.37778,35,215,31,0.568333,0.327831,0.171769,0.0907182,1,2,0.520919,2.07291,2.77984,6.51068,291.883,2408.95,3.24022,3.884,1.64022,4.62378,2.7237,1.85865,22.0595,0.318982,0.476187,0.938077,1.52271,35.0224,0.336618,3.00085,0.310321,2.00182,46.0419,0.442532,2.52174,0.407962,2.66465,61.287,0.589061,1.85891,0.543043,3.56704,82.0419,0.788547,0.956522,0.726945,3.70813,85.287,0.819737,0.81543,0.755699,3.74095,86.0419,0.826993,0.782609,0.762388,2.33086,3.58352,33.8886,33.8477,41.5902,53.6372,35.4996,34.8913,35.4199,1.54412,1.57169,-0.0612783,-0.000547767,0.644797,0.78003,0.51893,66.233,66.1236,83.2416,107.275,70.3544,69.0025,70.3208,0,0,75.6923,0,0,0,0,0,0,0,0,0,75.6923,0,0,0,0,0,0,0,21,26,31,36,29,26,26,24,16,67.5,111,181.125,160.313,187.313,273.375,364.5,375.891,290,2823.17,9.73507,28.5627,30.2945,15.0863,15.3566,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,16,37,84,195,448,1043,1838,15,32,0,116,0,512,21.2388,31.4776,37.1023,33,23.2111,21.9724,12.0972,2.20905,18.4251,25.8501,26.422,20.8917,18.6948,18.8222,13.1353,5.32334,24.9393,38.8785,49.9507,39.3263,29.6468,31.3725,28.2152,16.2135,31.2877,44.0176,44.4931,39.0101,34.2391,34.5548,22.681,7.82504,0.337957,0.352669,0.141187,0.804355,0.588446,0.634875,0.634875,0.309872,0.654273,0.536296,0.395687,0.164908,0.661184,1.08439,1.38976,1.78635,0.837335,0.692377,0.465751,0.521123,0.994426,1.21677,1.38031,1.6229,0.112461,0.171248,0.330392,0.667755,0.249456,0.288057,0.292892,0.0758741,0.576955,0.837444,1.18148,1.15626,1.17399,1.36694,1.36558,0,0.148161,0.312998,0.492456,0.458065,0.254847,0.152292,0.079778,0,0.397351,0.532193,0.579326,0.895069,0.756649,0.423384,0.193698,0,0.447764,0.682306,1.4209,0.777581,0.642786,0.749917,0.749917,0,2.5,1.55556,0.875,0.844445,0.236111,0.122449,0.104167,0,0,0,0.178571,0.111111,0.0625,0.0603175,0.0168651,0.00874636,0.00744048,0,0,0,0.445552,17.0021,17.0001,8.01011,6.30668,6.29681,6.148,6.14791,6.14745,22.4571,22.4547,20.8877,20.8751,20.7283,20.7275,20.7267,20.7241,3.48104,3.29769,3.29389,2.77163,2.76147,2.618,2.61681,2.60939,1.52268,1.24203,1.232,1.231,1.22644,1.08845,1.08101,0.634964,17.0936,17.0913,9.08214,8.43075,8.08936,7.22474,7.21644,7.17491,23.4644,23.0502,23.0033,22.3712,21.8651,21.8042,21.6425,21.4133,5.32105,4.99935,4.30929,4.28765,3.8519,3.69474,3.36836,2.92653,4.12308,3.88053,3.25176,2.93472,2.74182,2.60674,2.1812,1.89743,0,0,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.781378,0.75,4.46636,"28419-69-4","2,6-Dichlorodiphenyl ether","2,6-Dichlorodiphenyl ether","1,3-dichloro-2-(phenoxy)benzene","Clc1cccc(Cl)c1Oc1ccccc1",-2.8861,119954,"13-dichloro-2-phenoxy-benzene","13-dichloro-2-phenoxybenzene","13-dichloro-2-phenoxybenzene","13-dichloro-2-phenoxybenzene","13-bis(chloranyl)-2-phenoxy-benzene","13-dichloro-2-phenoxy-benzene","InChI=1S/C12H8Cl2O/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8H","IRLZOQDGEAEIPX-UHFFFAOYSA-N","C12H8Cl2O",239.09,"C1=CC=C(C=C1)OC2=C(C=CC=C2Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/119954","Validation"
"Row287",0,0,0,0,1,0,0,0,0,0,0,8,1,24,0.75,2,6,37,46,0,0,0,0,28,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,446.679,5.72666,78,32,78,32,1,0,0,490.261,93.5716,1.19964,6,0.000036169,20.4546,1.77778,1.89498,38,176.837,258.75,0.314232,47.0383,0.603055,74.2196,0.951533,74.9798,0.961279,95.616,1.22585,49.1917,0.630663,140,322,204,9,464,68,16184,21702,15502,26587,31.5824,2887.35,4140,8.34677,111.65,63.4439,4019.99,0,13181,31.722,8.4479,5164,40058,50.451,412.405,8438,3732.92,3733.6,4075.92,3724.8,3699.29,3699.67,4993.36,2.15612,0.995175,0.995104,0.956154,0.996023,0.998669,0.99863,1.08328,2.10879,5.47461,31.5792,426.119,67.3333,2.10417,23.6062,15.4136,12.7518,8.71854,6.4814,4.765,0.737695,0.481675,0.335573,0.212647,0.1409,0.0953001,20.9966,12.8471,9.718,5.68483,3.69431,2.3534,0.656143,0.401472,0.255737,0.138654,0.080311,0.047068,23.6062,15.4136,12.7518,8.71854,6.4814,4.765,1.20442,95.4527,4.53275,231.278,67.1873,28.5263,17.9799,14.311,16.0281,1070,548,17.125,3.26563,55.9375,180,2520,198,0.542188,0.277858,0.139292,0.0724649,0.916667,2,0.3125,3.45282,4.25086,8.65399,2108.43,35827.5,3.875,4.95627,1.66974,5.42923,4.00844,2.23196,109.159,0.275613,0.459754,0.687085,1.19964,93.5716,0.190861,5.08577,0.188177,1.95993,152.875,0.311823,4.32547,0.307438,3.42568,267.203,0.545021,2.85973,0.537358,3.67696,286.803,0.585001,2.60844,0.576775,4.3749,341.242,0.696041,1.91051,0.686254,4.3749,341.242,0.696041,1.91051,0.686254,2.35132,1.79176,247.939,247.981,269.209,326.278,247.437,245.859,245.883,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,494.879,494.966,538.892,658.28,493.839,490.573,490.623,0,0,112.347,0,0,0,0,0,0,0,0,0,112.347,0,0,0,0,0,0,0,38,41,46,50,46,46,44,45,44,72.75,107.875,157.813,149.625,176.969,153.688,191.156,167.875,842,3248.81,3.85845,27.138,62.9138,32.0661,32.1355,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,70,149,330,720,1613,2946,32,64,0,216,0,850,37.8526,48.7171,50.6243,51.4841,49.8464,42.7702,42.0495,40.6857,46.4679,66.9667,76.2297,73.367,67.9511,66.3935,65.6957,62.794,77.4251,143.258,192.691,206.309,182.835,170.984,173.354,165.115,52.6106,75.4923,84.9107,78.5724,72.5978,73.2845,72.7591,69.7815,0.901186,0.942287,0.761686,0.466171,0.618135,0.742631,0.744513,0.74652,0.699391,0.770419,0.568481,0.541233,0.562969,0.603018,0.580626,0.590082,0.805256,0.827124,0.657504,0.615366,0.670415,0.73156,0.712687,0.717763,0.913054,0.951517,0.936379,0.978867,1.02569,0.973513,0.972775,0.970062,0.0499602,0.0420717,0.0658006,0.0849762,0.0463499,0.0423701,0.0437369,0.0498251,0.194364,0.163675,0.320906,0.402322,0.398838,0.552302,0.570118,0.528469,0.307204,0.258698,0.402237,0.475857,0.586949,0.786814,0.812195,0.75904,0.508334,0.468122,0.970359,1.41028,0.781884,0.619295,0.639272,0.660581,4.5,2.44445,1.625,1.02222,0.694444,0.406531,0.305556,0.238347,0.15125,0.156923,0.145161,0.0788531,0.0524194,0.0329749,0.0224014,0.0131139,0.00985663,0.00768862,0.00487903,0.00506202,0.37241,8.03112,8.02647,8.00313,8.00285,6.31572,6.21514,6.19942,6.17504,20.8974,20.7948,20.7789,20.755,20.7536,20.7535,20.7401,20.7091,3.51834,3.51269,3.46716,3.4668,2.7838,2.68499,2.6694,2.64476,0.889803,0.889768,0.862853,0.862662,0.629881,0.629201,0.412859,0.411309,9.28688,9.17603,8.46631,8.32734,8.28403,7.96207,7.96207,7.68662,23.2074,22.5502,22.5502,22.3211,22.3211,22.1451,22.029,21.8841,5.34226,5.0156,4.702,4.4428,4.44026,4.26095,4.2578,3.99176,4.06711,3.19094,3.15864,3.03316,3.03133,2.82193,2.81228,2.50787,4,14,2,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,12,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,16,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,-0.867299,0.1875,6.2379,"26761-40-0","DIISODECYL PHTHALATE","bis(8-Methylnonyl) phthalate","bis(8-methylnonyl) benzene-1,2-dicarboxylate","CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C",-6.2777,33599,"bis(8-methylnonyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(8-methylnonyl) ester","bis(8-methylnonyl) benzene-12-dicarboxylate","bis(8-methylnonyl) benzene-12-dicarboxylate","bis(8-methylnonyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(8-methylnonyl) ester","InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-1419-2023-24H5-1215-1821-22H21-4H3","ZVFDTKUVRCTHQE-UHFFFAOYSA-N","C28H46O4",446.7,"CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/33599","Validation"
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"Row296",0,0,0,0,0,0,0,0,0,0,0,1,0,11,0.916667,1,0,13,20,0,0,0,0,9,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,188.273,5.70524,33,13,32,12,0,0,0,166.465,47.4971,1.43931,2,0.0294628,7.04925,1.59184,1.71987,11,50.6074,50.1538,0.389077,18.9799,0.575149,31.8471,0.965062,32.2429,0.977058,40.88,1.23879,17.6109,0.533664,50,152,58,2,180,29,1198,1935,1004,2327,14.0881,56.3471,326,4.17949,29.6667,20.5641,326,-22.6649,542,10.2821,4.48889,326,1084,20.5641,78,326,282.679,282.784,341.666,279.548,278.176,274.278,396.862,3.11693,1.78605,1.78576,1.6132,1.79399,1.79871,1.8079,1.95004,1.97166,3.89968,11.0406,91.4665,30.1667,2.32051,10.1044,6.1639,4.9257,2.77887,1.74231,1.17099,0.777265,0.513659,0.3789,0.252625,0.174231,0.13011,8.79924,4.71824,3.21953,1.48872,0.831526,0.434678,0.676865,0.393187,0.247656,0.135338,0.0831526,0.0482975,10.1044,6.1639,4.9257,2.77887,1.74231,1.17099,1.17956,39.7046,2.5475,57.2363,27.7412,12.5584,8.1701,9.4727,7.89259,182,102,7.84615,1.39645,9.11243,37,171,33,0.521795,0.240836,0.105624,0.0558738,1,2,0.569298,2.50738,3.14456,6.02681,245.276,1964.74,3.39275,3.66823,1.48853,3.76892,3.02119,1.74785,42.948,0.575115,0.928464,1.4738,1.43931,47.4971,0.285328,3.60509,0.285328,2.10272,69.3899,0.416844,2.94167,0.416843,3.82425,126.2,0.758119,1.22014,0.758119,3.94546,130.2,0.782148,1.09893,0.782148,4.06668,134.2,0.806177,0.977717,0.806177,3.94546,130.2,0.782148,1.09893,0.782148,2.05288,0.0000000000000029976,45.3312,45.3478,54.6865,63.589,44.8353,44.6187,44.0008,0.785714,0.783479,-0.430391,-2.80692,0.83981,0.886248,0.942764,89.8766,89.9121,109.803,129.985,88.8307,88.3511,87.0588,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,11,10,9,7,7,4,3,2,13,12,11,8,9,4,3,2,91,103,1.13187,0.135306,24.4836,13.2664,13.2664,4,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,25,49,102,203,422,826,13,24,0,76,0,270,15.5192,18.4407,16.3237,14.6906,13.4161,10.8199,10.2085,6.5572,16.8835,22.4085,24.2308,22.0489,18.4981,16.3384,14.4028,12.2054,33.0122,59.7872,68.3893,74.0695,54.8347,53.5094,41.4276,42.7878,18.7103,24.6609,26.0726,23.7506,20.0115,17.6376,14.9218,12.1812,-0.185989,0.460687,0.158948,0.602256,-0.38295,0.874557,0.112112,0.450175,0.507925,0.735048,0.510783,0.565759,0.645615,0.53997,0.592592,1.22448,0.590327,0.784227,0.560456,0.665137,0.59159,0.761399,0.547962,1.258,0.919616,1.00942,0.975365,0.957924,1.02323,0.924185,1.09831,0.966236,0.0642321,0.0217902,0.0356742,0.0456177,0.0226016,0.0608579,0.0110824,0.0118592,0.582577,0.355894,0.816575,0.625042,0.856457,0.399322,1.39158,0.375519,0.675988,0.465601,0.847171,0.785092,0.77332,0.890983,1.43134,0.509513,3.21953,1.23912,2.04991,1.07889,3.33968,0.592358,1.51199,1.373,2.5,0.888889,0.5,0.32,0.111111,0.163265,0.0625,0.0493827,0.04,0,0.208333,0.0740741,0.0416667,0.0266667,0.00925926,0.0136054,0.00520833,0.00411523,0.00333333,0,0.386262,8.02884,8.003,7.03347,7.01902,6.14848,6.13579,5.999,5.99718,20.7304,20.7214,20.5912,20.5859,20.5795,20.5791,20.5785,20.4396,3.51584,3.46699,2.99638,2.96715,2.61687,2.59955,2.469,2.46523,1.06702,1.063,0.927794,0.922727,0.629777,0.413598,-0.0159657,-0.0302861,9.24452,8.38906,8.33578,7.85302,7.24842,6.95057,6,5.88914,22.0906,22.0353,21.2613,21.0339,20.6593,20.6159,20.5795,19.2694,5.10695,4.57553,4.22223,3.95142,3.4657,3.19019,2.47,2.27678,3.12214,2.74001,2.52435,2.12288,1.47115,1.43532,1.32663,1.2731,3,5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,1,2,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,1,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.672867,0,1.54567,"25606-41-1","PROPAMOCARB HCL","Propamocarb hydrochloride","propyl [3-(dimethylamino)propyl]carbamate hydrochloride (1:1)","Cl.CCCOC(=O)NCCCN(C)C",-6.5391,15575641,"propyl N-[3-(dimethylamino)propyl]carbamate;hydrochloride","N-[3-(dimethylamino)propyl]carbamic acid propyl ester;hydrochloride","propyl <I>N</I>-[3-(dimethylamino)propyl]carbamate;hydrochloride","propyl N-[3-(dimethylamino)propyl]carbamate;hydrochloride","propyl N-[3-(dimethylamino)propyl]carbamate;hydrochloride","N-[3-(dimethylamino)propyl]carbamic acid propyl ester;hydrochloride","InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H21-3H3(H1012);1H","MKIMSXGUTQTKJU-UHFFFAOYSA-N","C9H21ClN2O2",224.73,"CCCOC(=O)NCCCN(C)C.Cl","https://pubchem.ncbi.nlm.nih.gov/compound/15575641","Validation"
"Row301",0,0,0,0,2,0,0,0,0,0,0,12,2,4,0.25,0,12,22,8,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,239.104,10.3958,23,15,24,16,2,0,2,104.042,35.0224,1.52271,4,0.00491046,10.6328,1.91489,2.03166,18,58.7923,51.2,0.287139,17.7103,0.770012,22.8,0.991304,22.9798,0.99912,28.184,1.22539,23.4643,1.02019,74,173.21,128,10,287.306,31.6667,1662,2491.65,1636,3452.42,15.2437,17.8326,384,3.65714,42.1679,29.2405,298,16.7051,550.5,14.6202,2.94075,702,3198,9.91144,60.7025,1660,257.154,256.852,314.196,268.458,264.001,267.566,405.815,1.76897,2.85727,2.8584,2.72335,2.81498,2.82547,2.81164,2.97835,0.753001,2.29235,5.71119,51.9537,28.858,1.92387,10.6734,7.23718,6.52321,4.66755,4.20033,2.84643,0.711557,0.452324,0.310629,0.194481,0.135495,0.0837184,9.29484,5.18488,3.89314,2.25141,1.7181,0.89188,0.619656,0.324055,0.185387,0.0938088,0.0554224,0.0262318,10.0067,6.85228,5.97888,4.35328,3.73605,2.65398,0.972164,50.5905,2.79147,92.5717,24.6034,10.4904,4.66255,2.96028,3.26082,204,98,6.53333,1.03111,7.84,37,213,31,0.566667,0.300808,0.170383,0.0860384,1,2,0.520919,2.17356,2.86001,6.49581,300.301,2494.39,3.24022,3.88377,1.64022,4.62378,2.7715,1.85282,22.1469,0.302342,0.458593,0.863669,1.52271,35.0224,0.336618,3.00085,0.310321,2.00182,46.0419,0.442532,2.52174,0.407962,2.83857,65.287,0.627507,1.685,0.578486,3.70813,85.287,0.819737,0.81543,0.755699,3.70813,85.287,0.819737,0.81543,0.755699,3.82791,88.0419,0.846216,0.695652,0.780109,2.29748,3.58352,35.1116,35.0668,42.952,54.8948,36.8332,36.2131,36.77,1.54412,1.57169,-0.0612783,-0.000547767,0.644797,0.78003,0.51893,68.679,68.5619,85.9653,109.79,73.0216,71.6462,73.021,0,0,77.7475,0,0,0,0,0,0,0,0,0,77.7475,0,0,0,0,0,0,0,21,24,31,34,31,26,28,24,20,64.5,112.5,176.625,170.438,182.25,288.563,364.5,444.234,290,2675.11,9.2245,26.8932,30.2982,15.0862,15.3415,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,16,37,82,191,426,996,1763,15,32,0,116,0,500,21.2388,31.4776,29.9437,34.4231,17.4756,21.0097,17.8327,8.42586,18.4251,25.8501,25.8853,19.9502,17.2165,17.7823,14.6136,7.32155,24.9393,38.8785,49.585,38.9066,28.8613,29.9034,29.0006,17.7334,31.2877,44.0176,43.5457,35.2478,29.5295,31.924,27.3906,13.8501,0.337957,0.352669,0.359801,0.389526,0.472374,0.634875,0.797376,0.959878,0.419366,0.845774,0.254737,0.694737,0.569963,0.779026,0.733419,0.993181,0.763172,0.791557,0.52026,0.672549,0.920773,1.05322,1.0137,1.13772,0.111074,0.204695,0.158252,0.820901,0.123554,0.283221,0.394148,0.509909,0.578989,0.794944,1.01939,0.967456,0.749065,1.3683,2.05041,2.73117,0.256933,0.35879,0.390141,0.346477,0.222382,0.224807,0.228439,0.159556,0.741881,0.327648,0.728277,0.322344,0.717301,0.653071,0.635076,0.387395,0.447764,0.682306,0.796024,1.41691,0.374959,0.749917,1.12488,1.49983,3.5,0.666667,1.125,0.524444,0.236111,0.241633,0.09375,0.0408163,0,0,0.25,0.0476191,0.0803571,0.0374603,0.0168651,0.0172595,0.00669643,0.00291545,0,0,0.459173,17.0021,17.0001,8.01011,6.30668,6.29681,6.148,6.14791,6.14745,22.4571,22.4547,20.8877,20.8751,20.7283,20.7275,20.7267,20.7241,3.48096,3.29783,3.29389,2.77147,2.76126,2.618,2.61674,2.60939,1.52268,1.24239,1.232,1.23104,1.22644,1.08827,1.08095,0.634983,17.0936,17.0913,9.08823,8.4316,8.07332,7.22474,7.21609,7.17491,23.4558,23.0514,23.0033,22.41,21.853,21.8042,21.6135,21.4133,5.28479,5.01814,4.42976,4.28765,3.79034,3.69474,3.10739,2.92653,4.10037,3.88779,3.25176,3.06271,2.6859,2.60674,2.0493,1.89743,0,0,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.781378,0.75,4.46636,"24910-68-7","3,5-Dichlorodiphenyl ether","3,5-Dichlorodiphenyl ether","1,3-dichloro-5-(phenoxy)benzene","Clc1cc(cc(Cl)c1)Oc1ccccc1",-3,13788119,"13-dichloro-5-phenoxy-benzene","13-dichloro-5-phenoxybenzene","13-dichloro-5-phenoxybenzene","13-dichloro-5-phenoxybenzene","13-bis(chloranyl)-5-phenoxy-benzene","13-dichloro-5-phenoxy-benzene","InChI=1S/C12H8Cl2O/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11/h1-8H","LEKOWSSKXYFERR-UHFFFAOYSA-N","C12H8Cl2O",239.09,"C1=CC=C(C=C1)OC2=CC(=CC(=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13788119","Validation"
"Row311",0,0,0,0,1,0,0,0,0,0,0,7,1,14,0.666667,1,6,25,26,0,0,0,0,17,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,311.857,6.63525,47,21,47,21,1,0,1,261.066,67.3674,1.43335,5,0.00141753,13.1177,1.72603,1.86759,31,93.7597,89.1429,0.243789,29.4231,0.626024,45.1686,0.961035,45.587,0.969937,57.632,1.22621,31.7566,0.675672,94,219.605,166,8,350.605,44.8333,3615,5130.83,3283,6296.11,20.5315,235.514,936,4.45714,68.6341,42.7442,869,0,1544.5,21.3721,3.18988,1336,5969,29.0832,158.608,2018,764.585,764.527,898.589,767.167,762.932,757.869,1013.2,2.75141,2.04631,2.04643,1.93987,2.04108,2.04458,2.04685,2.12512,1.46702,5.39929,16.7794,204.244,43.0123,2.04821,15.6649,10.1886,7.74363,6.5475,5.02967,3.98385,0.745949,0.485171,0.297832,0.192573,0.119754,0.0813031,14.0794,8.2727,5.24554,3.74148,2.44171,1.6516,0.670448,0.393938,0.201751,0.110044,0.0581359,0.0337062,15.3316,9.9529,7.60755,6.33285,4.92875,3.89219,1.18181,67.1355,3.123,145.391,53.0774,18.1536,9.93536,5.09981,8.58871,333,172,8.19048,1.15193,15.6871,58,654,84,0.534977,0.336216,0.188411,0.106533,1,2,0.418316,2.3983,3.12171,7.52021,655.559,7038.92,3.88018,4.35541,1.89092,4.7761,2.94843,2.05825,50.5467,0.420767,0.630887,1.24544,1.43335,67.3674,0.258048,4.12124,0.252687,2.16368,101.693,0.38953,3.39091,0.381438,3.89418,183.027,0.701075,1.66041,0.686511,4.30928,202.536,0.775806,1.2453,0.75969,4.52768,212.801,0.815124,1.02691,0.798191,4.52768,212.801,0.815124,1.02691,0.798191,2.40685,1.79176,76.8393,76.8324,90.0863,102.628,77.1882,76.7365,76.314,1.28992,1.30222,-0.305045,-2.29395,0.871664,0.976202,0.873704,152.389,152.362,180.478,207.551,153.505,152.497,151.754,0,0,66.7338,0,0,0,0,0,0,0,0,0,66.7338,0,0,0,0,0,0,0,26,34,42,49,44,37,30,25,18,63.75,101.875,157.438,157.375,162.563,155.875,149.875,126.188,369,1321.44,3.58113,10.7392,41.1522,21.1234,21.2668,0,0,0,0,0,3,0,0,4,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,47,107,250,588,1396,2430,21,42,0,146,0,630,26.6282,34.4091,42.9777,45.5587,49.7933,46.0114,33.3593,20.4521,28.6538,40.4736,46.69,51.6811,57.2415,56.2485,47.4774,35.0066,47.4049,85.6816,103.793,111.522,130.692,141.961,142.253,98.9813,36.4612,53.2027,59.8436,65.3258,70.5307,67.4837,59.2578,43.2617,0.413304,0.571676,0.133738,0.387465,0.427068,0.580775,0.804038,0.520287,0.528802,0.296947,0.322148,0.382601,0.661378,0.683312,0.72172,1.01916,0.660493,0.515782,0.516495,0.593749,0.757912,0.760022,0.968308,1.15497,0.611653,0.561662,0.66305,0.652845,0.748258,0.951656,1.01054,0.756205,0.294837,0.287684,0.372332,0.419439,0.58441,1.13993,1.31357,0.491817,0.363652,0.427904,0.547065,0.629151,0.580916,0.771699,0.578469,0.592079,0.522922,0.742134,0.861922,1.04247,0.805162,1.01103,1.16163,1.08301,1.18214,0.9331,1.95779,1.15333,1.02215,1.32113,1.21317,0.630545,3,2.22222,1.6875,1.37333,0.833333,0.405714,0.196181,0.106828,0.065625,0.0123457,0.15,0.111111,0.084375,0.0686667,0.0416667,0.0202857,0.00980903,0.0053414,0.00328125,0.000617284,0.495154,17.0011,8.02215,8.00988,7.02929,6.31544,6.19056,6.16712,6.16196,22.4558,20.898,20.7701,20.7477,20.7435,20.6812,20.6748,20.6633,3.50421,3.48007,3.29486,2.98994,2.77968,2.66056,2.63629,2.62986,1.03151,1.00493,0.940708,0.935381,0.901403,0.618712,0.414709,-0.0231339,17.0909,9.12174,8.79063,8.66599,7.85341,7.73205,7.5252,7.29451,23.2214,22.9755,22.3116,22.2196,22.0214,21.5892,21.3987,21.2866,5.28986,4.91858,4.62647,4.20205,4.09541,3.9129,3.87295,3.59454,4.03564,3.30797,3.00618,2.86896,2.79409,2.53155,2.24802,2.00636,3,7,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,4,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,2,1,0,0,0,0,1,0,6,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.64386,-0.797341,0.285714,3.91254,"23184-66-9","BUTACHLOR","Butachlor","N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide","CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC",-5.5376,31677,"N-(butoxymethyl)-2-chloro-N-(26-diethylphenyl)acetamide","N-(butoxymethyl)-2-chloro-N-(26-diethylphenyl)acetamide","<I>N</I>-(butoxymethyl)-2-chloro-<I>N</I>-(26-diethylphenyl)acetamide","N-(butoxymethyl)-2-chloro-N-(26-diethylphenyl)acetamide","N-(butoxymethyl)-2-chloranyl-N-(26-diethylphenyl)ethanamide","N-(butoxymethyl)-2-chloro-N-(26-diethylphenyl)acetamide","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/h8-10H4-711-13H21-3H3","HKPHPIREJKHECO-UHFFFAOYSA-N","C17H26ClNO2",311.8,"CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl","https://pubchem.ncbi.nlm.nih.gov/compound/31677","Validation"
"Row313",0,1,0,0,1,0,0,0,0,0,0,6,2,7,0.4375,0,6,19,14,0,0,0,0,9,5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,227.699,7.8517,29,15,30,16,2,0,1,140.881,47.4395,1.63585,5,0.00567012,10.3451,1.83673,1.99306,17,58.7593,51.3333,0.285952,18.8048,0.64844,28.4314,0.980392,28.9393,0.997906,35.824,1.23531,17.1513,0.591425,70,183.605,118,8,323.653,32.8333,1653,2434.94,1601,3189.11,15.2487,39.1535,385,3.66667,41.7048,28.773,322,18.0505,547,14.3865,2.65669,604,2392,14.7613,70.5019,1266,286.908,286.818,357.921,288.244,288.612,282.874,356.374,1.79239,2.76317,2.76351,2.49719,2.75573,2.75501,2.77333,2.83751,0.981292,1.33562,11.2142,69.6182,30.0123,2.00082,10.8365,7.13103,6.85296,4.01772,3.65682,2.46396,0.722433,0.445689,0.311498,0.182624,0.126097,0.0769988,9.54445,5.45713,4.30737,1.81683,1.22441,0.686465,0.636297,0.341071,0.195789,0.082583,0.0422209,0.021452,10.5032,6.93858,6.58079,3.86059,3.4346,2.33566,1.02321,48.0028,2.80887,92.3842,36.2388,10.7417,4.39288,3.70408,3.1458,197,95,6.33333,1.06667,9.55556,38,200,29,0.578889,0.260051,0.147394,0.0775491,1,2,0.520919,2.14926,2.84125,6.50663,298.331,2505.05,2.84022,3.87645,1.9656,4.19455,2.70722,1.86004,22.062,0.307756,0.463089,0.890541,1.63585,47.4395,0.336734,3.22214,0.32429,2.7018,78.3521,0.556156,2.15618,0.535604,3.56454,103.372,0.733749,1.29344,0.706634,3.70247,107.372,0.762142,1.15551,0.733977,3.8404,111.372,0.790535,1.01758,0.761321,3.90937,113.372,0.804731,0.948613,0.774993,2.34764,2.89037,40.3973,40.3873,50.0322,49.477,40.5548,40.6032,39.8306,1.36134,1.37355,-0.4553,-0.430009,0.998959,1.03193,1.04495,79.7505,79.722,100.52,99.384,80.4529,80.5076,79.014,0,0,41.5349,0,0,0,0,0,0,0,0,0,41.5349,0,0,0,0,0,0,0,22,22,29,32,34,28,27,16,6,45.75,80.375,122.438,137.25,122.625,140.063,79.875,30.375,251,845.5,3.36853,6.70327,29.5705,15.1098,15.3457,12,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,38,85,203,460,1101,1918,15,32,6,120,40,524,20.8158,29.1661,25.2207,29.435,21.7477,24.8759,8.95198,5.25237,18.4243,23.9677,24.4515,22.6086,21.786,21.1224,15.5263,10.2848,31.6317,53.5363,60.4529,56.5859,48.251,44.1726,45.9676,26.7142,25.197,33.7738,35.6447,33.0704,30.6706,30.9963,21.5751,10.5267,-0.259952,0.216498,-0.0649219,-0.312852,0.418369,0.140445,0.370303,0.370303,0.490051,0.56046,0.015167,0.172646,0.10871,0.675479,1.19853,2.8979,0.678489,0.52465,0.335061,0.288361,0.638455,0.771432,1.5833,2.71447,0.428947,0.604748,0.463971,0.738517,0.546806,1.02121,0.408586,0.524399,0.422665,0.542006,0.768314,0.805321,0.847633,1.50194,0.0277467,0.0110987,0.185439,0.310589,0.48873,1.05844,0.901246,1.34685,0.527953,0.211181,0.379261,0.331343,0.929693,1.31179,1.7644,1.73251,1.13926,0.455704,2.10473,1.48701,2.15619,2.59475,1.10608,2.15472,0,0,4.5,0.722223,1.21528,0.583333,0.465,0.215556,0.0841837,0.0625,0,0,0.321429,0.0515873,0.0868056,0.0416667,0.0332143,0.0153968,0.00601312,0.00446428,0,0,0.560577,17.0011,7.09403,7.03361,7.02512,7.00734,7.00518,6.19609,6.15024,22.4558,20.7805,20.7365,20.5994,20.5849,20.5786,20.5785,20.4808,3.29795,3.08944,2.99739,2.97922,2.94751,2.94319,2.65932,2.61214,0.970513,0.964,0.914081,-0.00557081,-0.00653007,-0.0194622,-0.02643,-0.0641902,17.0927,9.16206,8.46849,8.18681,7.8579,7.68594,7,6.68634,22.9675,22.6333,22.0884,21.5676,21.039,20.5795,20.5164,19.7149,5.39686,4.76202,4.52825,4.25884,3.98154,3.16309,3.05121,2.80833,3.58633,3.20365,2.92352,2.67905,2.31799,2.04521,1.52518,1.28691,2,0,1,0,2,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,2,2,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.586034,0.375,-0.354803,"22936-86-3","CYPRAZINE","Cyprazine","6-chloro-N-cyclopropyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine","CC(C)Nc1[n]c(NC2CC2)[n]c(Cl)[n]1",-6.5229,24738,"6-chloro-N4-cyclopropyl-N2-isopropyl-135-triazine-24-diamine","6-chloro-N4-cyclopropyl-N2-propan-2-yl-135-triazine-24-diamine","6-chloro-4-<I>N</I>-cyclopropyl-2-<I>N</I>-propan-2-yl-135-triazine-24-diamine","6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-135-triazine-24-diamine","6-chloranyl-N4-cyclopropyl-N2-propan-2-yl-135-triazine-24-diamine","[4-chloro-6-(cyclopropylamino)-s-triazin-2-yl]-isopropyl-amine","InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H3-4H21-2H3(H21112131415)","OOHIAOSLOGDBCE-UHFFFAOYSA-N","C9H14ClN5",227.69,"CC(C)NC1=NC(=NC(=N1)NC2CC2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/24738","Validation"
"Row315",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,1,0,0,0,0,3,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,145.034,14.5034,10,9,9,8,0,0,4,33.2193,18.4644,1.84644,4,0.166667,3.58352,1.3012,1.4891,12,26.1541,18.6667,0.296586,7.36754,0.736754,12.6745,1.26745,13.4008,1.34008,12.832,1.2832,5.83083,0.583083,40,298,68,5,418,26,304,1267,200,2779,8.56313,39.5474,84,2.33333,19,14.4,84,-8.59362,78,7.2,1.65869,84,156,14.4,36,84,67.25,66.2246,85.9965,66.3752,65.7556,65.1498,172.179,4.01374,3.96445,3.98584,3.48067,3.98381,3.99984,4.01235,5.39434,6.16667,3.31944,32.2361,3.92554,49.25,5.47222,7.6547,3.88675,4.13077,2.97607,0.666667,0,0.850522,0.485844,0.344231,0.248006,0.166667,0,3.94467,1.78081,1.22882,0.559209,0.0933385,0,0.438297,0.222601,0.102401,0.0466007,0.0233346,0,7.6547,3.88675,4.13077,2.97607,0.666667,0,0.667802,27.7073,1.71687,37.737,18.5293,8.37662,2.31746,1.64759,2.15694,48,30,3.33333,0.592593,3.11111,12,60,10,0.62963,0.365079,0.0634921,0,1,2,0.704428,1.39215,1.89106,5.04638,68.0782,423.896,1.83659,3.14186,1.65774,3.07782,1.94093,1.5383,22.0791,1.06425,1.38425,3.95543,1.84644,18.4644,0.555834,1.47549,0.555834,2.32193,23.2193,0.69897,1,0.69897,2.72193,27.2193,0.819382,0.6,0.819382,2.72193,27.2193,0.819382,0.6,0.819382,2.72193,27.2193,0.819382,0.6,0.819382,2.72193,27.2193,0.819382,0.6,0.819382,2.28825,0.00000000000000333067,15.3795,15.1432,19.7834,40.3948,15.1766,15.0303,14.8909,1.83333,1.96966,-0.862693,-13.2401,1.95463,2.05185,2.1324,28.9256,28.3167,40.4295,94.0297,28.3985,28.0088,27.6494,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,12,4,0,0,0,0,0,0,15,6,0,0,0,0,0,0,45,53,1.17778,0.0902038,16.101,9.55734,9.55734,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,8,20,44,102,232,532,947,9,16,0,64,0,304,11.0749,20.2819,24.612,8.65125,0,0,0,0,6.36754,8.46247,7.05001,2.35145,0,0,0,0,12.085,24.2273,28.8468,11.5127,0,0,0,0,5.14655,5.17994,3.34946,0.971006,0,0,0,0,-0.102791,-0.305993,-0.0259554,0.119891,0,0,0,0,0.0273673,-0.06688,0.294091,0.254148,0,0,0,0,0.125118,-0.0529268,-0.0463778,0.0323886,0,0,0,0,-0.375355,-0.144938,0.606699,0.60554,0,0,0,0,1.1377,1.12483,0.56835,0.404953,0,0,0,0,1.56472,1.21341,0.735851,0.0380835,0,0,0,0,1.31442,1.16015,0.576258,0.171415,0,0,0,0,1.51328,1.4201,0.845958,0.256805,0,0,0,0,4,2.22222,0.5,0,0,0,0,0,0,0,0.5,0.277778,0.0625,0,0,0,0,0,0,0,0.840278,9.01149,9.00665,8.999,8.999,8.02861,7.99917,6.12818,5.98134,20.7264,20.5849,20.4435,14.7094,14.7014,13.3055,13.3048,13.3048,3.94109,3.93423,3.919,3.919,3.51508,3.45917,2.58359,2.43424,1.17554,0.988263,0.650935,0.411899,0.295,0.295,0.271179,0.260923,9.79129,9.47735,9,9,9,8,6.44807,5.20871,22.264,20.9501,19.5513,14.7102,14.2288,13.3058,13.3058,13.0685,5.34183,4.77664,4.46963,3.92,3.92,3.46,2.37742,1.37441,3.37704,2.43184,1.51695,1.48599,0.809118,0.597944,0.402652,0.296,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.318081,0,0.995611,"22898-01-7","Propanoic acid, 2,2,3,3-tetrafluoro-, sodium sal","Fluopropanate-sodium","sodium 2,2,3,3-tetrafluoropropanoate","[Na+].[O-]C(=O)C(F)(F)C(F)F",-3.5229,23672333,"sodium;2233-tetrafluoropropanoate","sodium;2233-tetrafluoropropanoate","sodium;2233-tetrafluoropropanoate","sodium;2233-tetrafluoropropanoate","sodium;2233-tetrakis(fluoranyl)propanoate","sodium;2233-tetrafluoropropionate","InChI=1S/C3H2F4O2.Na/c4-1(5)3(67)2(8)9;/h1H(H89);/q;+1/p-1","SGUSXTMVKMPQKI-UHFFFAOYSA-M","C3HF4NaO2",168.02,"C(C(C(=O)[O-])(F)F)(F)F.[Na+]","https://pubchem.ncbi.nlm.nih.gov/compound/23672333","Validation"
"Row316",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,12,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,148.207,6.4438,23,11,23,11,1,0,0,104.042,27.8031,1.20883,3,0.0340207,6.76157,1.69231,1.84908,13,36.5907,28.3636,0.301511,14.9354,0.649367,21.9137,0.952771,22.2267,0.966379,28.152,1.224,16.8778,0.733818,50,126,80,6,182,23,635,1059,541,1351,10.9852,18.6815,156,2.83636,26.1167,19.2286,126.667,0,176.5,9.61429,1.8602,264,865,9.40079,35.8143,407,121.875,121.878,123.533,121.836,121.712,121.714,131.012,2.33031,3.50469,3.5046,3.4587,3.50569,3.50881,3.50876,3.64577,1.5275,3.91352,8.06056,63.0103,25.5,2.31818,8.26758,5.23638,4.44498,3.34353,2.30886,1.78177,0.751599,0.476035,0.317498,0.208971,0.135815,0.0937771,6.92476,3.83615,2.61012,1.74176,1.01024,0.659114,0.629523,0.348741,0.186437,0.10886,0.0594257,0.0346902,8.26758,5.23638,4.44498,3.34353,2.30886,1.78177,1.04622,31.9956,2.22604,54.9979,23.2989,7.99715,3.3351,1.90661,2.42466,101,53,4.81818,0.77686,4.64463,21,81,18,0.561039,0.321782,0.150686,0.0824714,1,2,0.628988,1.86763,2.4086,5.60277,132.473,874.032,3.0958,3.43224,1.93626,3.94379,2.41155,1.66472,17.3738,0.465675,0.668927,1.42517,1.20883,27.8031,0.26723,3.31473,0.254229,2.01163,46.2675,0.4447,2.51193,0.423066,3.32748,76.5321,0.73559,1.19608,0.699803,3.76227,86.5321,0.831705,0.761295,0.791242,4.02314,92.5321,0.889374,0.500425,0.846106,4.02314,92.5321,0.889374,0.500425,0.846106,2.25911,1.79176,23.2086,23.2092,23.5247,25.0402,23.2012,23.1781,23.1784,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,46.1672,46.1692,47.1679,51.8609,46.1437,46.07,46.0711,0,0,28.3714,0,0,0,0,0,0,0,0,0,28.3714,0,0,0,0,0,0,0,14,16,17,19,13,9,2,0,0,41.25,64.125,101.813,82.6875,81,15.1875,0,0,112,437.563,3.90681,3.67087,21.4055,11.1615,11.4469,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,55,125,280,635,1142,11,22,0,78,0,334,12.3391,16.224,15.9021,12.1189,8.55994,4.06649,0.923405,0.0633856,14.9354,20.6265,21.9113,18.9431,14.571,9.08618,4.34901,1.11336,22.6235,37.7581,45.3039,42.86,39.9358,28.2917,20.0372,7.87177,20.7559,28.5468,29.0248,23.5476,17.1204,9.73608,4.22655,1.1845,0.959762,0.899265,0.719388,0.424194,0.19606,-0.0203618,0,0,0.312745,0.258026,0.520182,0.404647,0.938983,2.1592,0,0,0.602153,0.548137,0.742976,0.723391,1.0056,1.53515,0,0,0.840406,0.891638,0.944714,0.985548,1.17713,1.52253,0,0,0.0604503,0.0572697,0.063148,0.123849,0.100943,0.00957585,0,0,0.311483,0.513941,0.431681,0.733281,0.893125,1.3335,0,0,0.683028,0.908897,0.783569,1.49254,1.43211,1.36606,0,0,0.366185,0.442757,0.679247,0.981135,0.968586,0.698207,0,0,2.5,1.11111,0.625,0.502222,0.298611,0,0,0,0,0,0.25,0.111111,0.0625,0.0502222,0.0298611,0,0,0,0,0,0.503694,8.02196,6.31704,6.18802,6.16238,6.09249,6.08,5.91236,5.90027,20.8975,20.771,20.7438,20.6762,20.6641,20.4948,20.4852,20.4144,3.5037,2.78616,2.65578,2.63081,2.561,2.54446,2.38156,2.36555,1.43729,1.25483,1.2234,1.15597,1.07959,1.03128,0.937887,0.413163,8.98801,8.48924,7.59154,7.29336,6.75797,6.48007,5.26207,5.07058,23.2053,22.3576,22.0148,21.439,21.3069,19.9285,19.8029,19.1978,5.17999,4.69061,4.01097,3.6673,3.22224,2.76853,1.72788,1.48776,4.01383,3.22457,2.79445,2.31868,1.91287,1.33828,0.882983,0.859523,2,1,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,1,0,0,2,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.877258,0.545455,2.7229,"22699-70-3","3-ETHYLACETOPHENONE","Acetophenone, 3-ethyl-","1-(3-Ethylphenyl)ethanone","CC(=O)c1cc(CC)ccc1",0.3572,31493,"1-(3-ethylphenyl)ethanone","1-(3-ethylphenyl)ethanone","1-(3-ethylphenyl)ethanone","1-(3-ethylphenyl)ethanone","1-(3-ethylphenyl)ethanone","1-(3-ethylphenyl)ethanone","InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H3H21-2H3","ZRYRILAFFDKOPB-UHFFFAOYSA-N","C10H12O",148.2,"CCC1=CC(=CC=C1)C(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/31493","Validation"
"Row317",0,0,0,0,1,0,0,0,0,0,0,7,1,12,0.631579,1,6,23,22,0,0,0,0,13,1,3,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,303.364,7.39913,41,19,41,19,1,0,0,219.66,68.6915,1.6754,6,0.00347222,11.3259,1.64029,1.81503,26,82.2955,77.6842,0.264906,26.0143,0.634495,39.6314,0.966619,40.0688,0.977288,50.656,1.23551,27.2744,0.66523,90,217.332,172,10,450.371,41.1667,2873,4033.91,2601,4913.44,18.8854,394.199,738,4.31579,58.9806,37.9569,650.333,0,1210.5,18.9785,3.25573,958,3769,26.3737,138.471,1529,442.04,440.209,680.361,592.119,578.248,590.73,800.781,2.55025,2.37152,2.37423,2.04525,2.12119,2.13926,2.11121,2.54523,4.97645,5.63999,21.5378,132.995,41.2932,2.17333,14.4663,8.898,8.18744,5.51601,4.9358,2.75029,0.761382,0.468316,0.314902,0.190207,0.137106,0.0785798,13.8076,9.03242,6.96374,5.08707,3.75109,1.78994,0.726718,0.475391,0.267836,0.175416,0.104197,0.0511411,14.0639,8.00599,7.0536,4.2937,3.74264,2.08633,1.42617,68.484,2.93516,125.313,48.3461,16.6123,7.36981,5.21134,6.44367,289,151,7.94737,1.22438,13.7729,55,431,56,0.56817,0.312061,0.174447,0.0758814,1,2,0.44715,2.46507,3.12479,7.20303,534.339,5315.84,4.0374,4.21725,2.14928,4.59935,2.97099,1.99486,43.0143,0.399072,0.607433,1.14355,1.6754,68.6915,0.312718,3.68215,0.305071,2.54394,104.302,0.474833,2.81361,0.463221,3.97879,163.13,0.74265,1.37876,0.724489,4.53378,185.885,0.846242,0.823767,0.825547,4.33221,177.621,0.808617,1.02534,0.788843,4.485,183.885,0.837137,0.872547,0.816665,2.35556,1.79176,48.9809,48.7904,74.7686,87.3959,65.366,63.8437,65.2558,2.11786,2.1279,-0.340927,-2.96214,0.784591,0.943288,0.804628,97.0492,96.6848,149.878,178.171,129.947,126.744,129.707,0,0,56.1556,0,0,0,0,0,0,0,0,0,56.1555,0,0,0,0,0,0,0,26,29,36,35,36,32,33,22,15,56.25,90.375,128.438,140.375,148.781,176.344,104.625,81,302,1007.69,3.33671,7.95696,36.8592,19.1332,19.2743,0,0,7,0,0,0,0,0,0,19,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,45,100,241,544,1318,2286,19,38,0,142,0,632,34.3416,42.6395,46.6903,43.293,33.8742,32.2122,28.1186,19.1077,25.6596,35.2621,39.8995,41.0999,38.7516,36.9789,35.7469,29.0341,41.6031,75.2973,84.8709,94.1148,102.333,85.9058,92.5503,83.1997,35.5979,49.9149,55.3374,52.5665,45.029,46.0545,44.956,36.9928,0.403225,0.523237,0.467119,0.1132,0.108532,0.292954,-0.0611331,0.362725,0.272888,0.321069,0.15738,0.501798,0.392836,0.802806,0.439544,1.05004,0.523155,0.465779,0.496457,0.480707,0.680104,0.890634,0.834093,1.12824,0.790749,0.621228,0.747825,0.572226,0.567436,0.698994,0.810131,0.675676,0.891711,0.697184,0.999056,0.440849,0.497723,0.0380773,0.806761,0.663513,0.383661,0.447886,0.56306,1.07983,0.515478,0.699018,0.713609,1.01491,0.68639,0.673259,1.09019,1.12397,1.02434,0.99663,1.56316,1.58298,1.47621,0.861456,1.3563,1.04624,1.37462,0.867015,3.29778,1.80887,6,2.22222,1.9375,0.973333,0.652778,0.405714,0.289931,0.135299,0.06,0,0.333333,0.123457,0.107639,0.0540741,0.0362654,0.0225397,0.0161073,0.00751659,0.00333333,0,0.704265,16.0022,15.0104,8.00404,8.00392,7.99299,7.00896,6.31005,6.17056,24.4372,24.4342,20.8905,20.7507,20.7366,20.7273,20.6902,20.5792,3.51386,3.4691,3.4658,2.96335,2.80333,2.71733,2.63899,2.61157,1.05756,1.00885,0.968271,0.914117,0.644752,0.626832,0.418467,-0.0153196,16.1991,15.6441,8.78814,8.42181,8.12818,8,7.63096,7.39383,24.9388,24.9347,23.0495,22.0691,22.0389,21.7691,21.6509,20.5795,5.34076,5.07155,4.38182,4.28698,4.00994,3.89223,3.56448,3.09953,4.21591,3.63241,3.35305,2.801,2.64188,2.51635,2.26663,1.58071,5,1,1,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,4,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,1,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4.52356,-0.672495,0.315789,2.52882,"22224-92-6","FENAMIPHOS","Fenamiphos","ethyl 3-methyl-4-(methylsulfanyl)phenyl propan-2-ylphosphoramidate","Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC",-6,31070,"N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine","N-[ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-2-propanamine","<I>N</I>-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine","N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine","N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine","[ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-isopropyl-amine","InChI=1S/C13H22NO3PS/c1-6-16-18(1514-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H6H21-5H3(H1415)","ZCJPOPBZHLUFHF-UHFFFAOYSA-N","C13H22NO3PS",303.36,"CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C","https://pubchem.ncbi.nlm.nih.gov/compound/31070","Validation"
"Row318",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,11,0,0,0,0,5,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,133.149,6.65744,20,9,19,8,0,0,0,86.4386,32.0203,1.60101,2,0.117851,4.27667,1.45946,1.60831,6,28.4305,24,0.403496,11.7713,0.588564,20.0275,1.00137,20.3522,1.01761,25.432,1.2716,10.6711,0.533553,34,132,40,2,172,21.5,394,851,296,1125,9.43533,23.388,108,3,17.2167,12.9571,108,-11.0489,132.5,6.47857,3.19298,108,265,12.9571,36,108,88.7321,88.7729,112.942,87.9481,86.8391,86.2571,181.015,2.91466,2.59261,2.59199,2.25101,2.60673,2.62086,2.63468,3.22318,2.17181,2.59191,10.0662,79.9808,27.1667,3.01852,7.27602,4.1259,3.7186,1.56295,0.934348,0.471405,0.808447,0.515737,0.413177,0.260491,0.18687,0.117851,5.66352,2.86753,2.22161,0.879352,0.355103,0.137383,0.62928,0.358441,0.246846,0.146559,0.0710207,0.0343459,7.27602,4.1259,3.7186,1.56295,0.934348,0.471405,1.07532,27.5998,1.98537,32.4343,19.7744,8.53247,4.41512,7.53247,4.18576,76,45,5,0.888889,4.44444,18,54,11,0.540741,0.203535,0.0754569,0.0381137,1,2,0.704428,1.83659,2.51302,4.94927,90.4686,534.521,1.83659,3.14275,1.75272,3.20282,2.44129,1.48878,22.8729,0.67795,1.03996,1.82055,1.60101,32.0203,0.37044,2.72091,0.37044,2.11924,42.3848,0.490346,2.20269,0.490346,3.14644,62.9288,0.728018,1.17549,0.728017,3.14644,62.9288,0.728018,1.17549,0.728017,3.14644,62.9288,0.728018,1.17549,0.728017,3.14644,62.9288,0.728018,1.17549,0.728017,2,0.000000000000000222045,20.375,20.3841,25.8845,41.8654,20.1987,19.9536,19.8215,0.892857,0.890283,-0.452038,-4.28483,0.937347,1.01538,1.04281,39.8571,39.8778,52.2211,88.0156,39.4601,38.8918,38.6002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,5,4,4,0,0,0,0,7,6,5,6,0,0,0,0,45,53,1.17778,0.0902038,16.4983,9.38416,9.38416,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,17,32,67,128,267,528,9,16,0,52,0,184,10.9152,13.3599,9.26058,8.25016,6.2966,6.13892,1.34144,0,10.2091,13.7738,14.1055,11.7698,7.21067,4.96155,3.0169,0,20.6733,36.1195,40.4925,45.0276,29.8799,14.8797,15.7208,0,10.2414,13.4686,14.2759,11.6227,7.04786,4.60316,2.29944,0,0.699469,0.467065,0.239597,-0.217977,-0.808462,-0.0160734,0,0,0.523552,0.894056,0.779824,0.271323,0.145165,0.392054,0,0,0.685451,0.892926,0.772865,0.18879,0.20835,0.223756,0,0,0.897179,1.03313,0.928083,1.01389,0.899743,1.163,0,0,0.0488932,0.0121526,0.0493812,0.034135,0.0781675,0.0153614,0,0,0.334303,0.317867,0.744575,1.50551,1.33213,2.29196,0,0,0.517135,0.344441,0.623162,1.33817,1.45372,2.35268,0,0,0.939649,0.9165,1.81615,2.3713,4.18176,1.57379,0,0,2.5,0.666667,0.375,0.16,0.222222,0,0,0,0,0,0.3125,0.0833334,0.046875,0.02,0.0277778,0,0,0,0,0,0.490486,8.06475,8.00327,7.99917,6.93785,6.19571,6.07608,5.999,5.91791,20.7757,20.6586,20.5785,20.5003,20.3861,15.6677,14.7094,14.7079,3.56726,3.46751,3.45917,2.82645,2.66524,2.54355,2.469,2.3858,1.15191,1.063,0.996643,0.872705,0.699087,0.646682,0.523119,-0.105586,9.61651,8.3908,8,7.7681,6.57987,6,5.51834,5,22.4377,21.4127,20.5795,19.8966,18.7491,17.1744,14.7102,14.5829,5.28499,4.39405,3.9245,3.46,2.86369,2.47,1.61611,1.07118,2.97358,2.46977,1.91591,1.78771,1.064,0.867462,0.828131,0.591486,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.530135,0,0.638001,"21981-48-6","ISOPENTYL NITRATE","Isoamyl nitrate","3-Methylbutyl nitrate","CC(C)CCO[N+]([O-])=O",0.7101,10985,"isopentyl nitrate","nitric acid 3-methylbutyl ester","3-methylbutyl nitrate","3-methylbutyl nitrate","3-methylbutyl nitrate","nitric acid isoamyl ester","InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H3-4H21-2H3","NTHGIYFSMNNHSC-UHFFFAOYSA-N","C5H11NO3",133.15,"CC(C)CCO[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/10985","Validation"
"Row319",0,0,0,0,2,0,0,0,0,0,0,13,2,8,0.380952,1,12,28,10,0,0,0,0,13,0,2,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,412.072,13.7357,30,20,31,21,2,0,3,147.207,61.8817,2.06272,7,0.00141753,13.1177,1.75182,1.92685,32,87.0829,79.2,0.241188,23.7914,0.793046,29.9882,0.999608,30.1215,1.00405,36.888,1.2296,32.1504,1.07168,102,217.609,202,14,420.807,42.0833,3286,4487.14,3185,5793.62,19.521,239.55,792,4.16842,66.5063,42.8063,656.333,27.8145,1248,21.4031,3.20907,1272,5886,20.6414,126.577,2767,434.918,431.817,669.816,613.076,598.451,619.164,778.393,2.00492,2.73578,2.74022,2.39307,2.42173,2.44274,2.4005,2.81355,3.6059,3.08738,13.9947,71.1081,36.6975,1.83488,14.7507,9.45934,8.70998,7.3212,5.23602,4.24641,0.737536,0.450445,0.290333,0.192663,0.119,0.0786372,15.1561,9.70306,8.97356,7.1502,4.33865,3.05743,0.757804,0.462051,0.299119,0.188163,0.0986058,0.056619,13.084,8.17606,6.7502,5.31897,3.76246,2.88748,1.38615,82.532,3.05066,146.789,51.1774,16.3081,6.79692,3.78539,5.54223,319,156,7.8,1.04,12.24,56,464,50,0.589702,0.356131,0.171558,0.0947987,1,2,0.432193,2.36596,3.04958,7.36593,579.42,5833.82,3.52193,4.29664,2.12113,5.02562,2.97116,2.02478,36.1873,0.328368,0.493228,0.966744,2.06272,61.8817,0.420373,2.84417,0.393055,2.62421,78.7263,0.534801,2.28268,0.500047,3.80152,114.045,0.77473,1.10538,0.724384,4.1899,125.697,0.85388,0.716992,0.798391,4.48173,134.452,0.913354,0.425163,0.853999,4.48173,134.452,0.913354,0.425163,0.853999,2.41698,3.58352,45.1203,44.8031,68.9426,80.0763,63.133,61.6557,63.7898,3.84769,3.90825,0.0124927,0.502574,0.889276,1.15961,0.654053,88.3917,87.8302,137.873,160.33,125.377,122.152,126.925,0,0,116.779,0,0,0,0,0,0,0,0,0,116.779,0,0,0,0,0,0,0,30,38,44,54,48,46,42,36,29,89,142,236.25,230.438,267.188,297.844,354.375,417.656,456,3626.5,7.95285,35.7489,39.7237,20.0939,20.2927,0,0,0,0,0,0,0,0,0,0,0,0,18,12,0,0,0,0,11,7,0,0,0,9,6,0,0,0,0,0,5,7,0,0,0,0,21,51,119,288,685,1658,2842,20,42,0,162,0,762,44.3918,65.8417,91.7791,83.0582,70.7234,60.6142,60.361,35.7916,24.7104,35.9928,41.3198,37.8479,34.8188,33.6425,29.9144,19.9857,32.2744,54.5133,63.7678,66.6292,57.8547,58.7654,58.0833,42.1119,44.1441,66.2122,82.8346,77.7403,71.6936,64.8557,60.1315,38.8526,0.124764,-0.00887992,0.185851,0.227481,0.256409,0.275294,0.437504,0.186235,0.271166,0.167825,0.251591,0.341148,0.564198,0.618924,0.352493,0.3297,0.465137,0.536991,0.502984,0.55369,0.714494,0.895284,0.763869,0.986811,0.030198,-0.0270073,0.116141,0.189611,0.168898,0.230629,0.23958,-0.0181853,0.754571,1.08465,1.24003,0.957903,0.614971,0.572507,1.91371,3.55516,0.466523,0.301538,0.631649,0.58495,0.604634,0.566632,0.604383,0.35826,0.59845,0.647078,0.98216,0.934482,1.02933,1.25868,1.22348,1.21058,0.588529,1.27813,1.33852,1.37119,1.27822,0.855483,0.880271,1.26848,5.5,3.33333,1.6875,1.37333,0.722222,0.466939,0.255208,0.122953,0.045625,0.0123457,0.289474,0.175439,0.0888158,0.0722807,0.0380117,0.0245757,0.013432,0.0064712,0.00240132,0.000649773,0.711551,35.0004,17.0021,17.0001,16.0425,14.9615,8.0047,8.00355,6.30809,26.5238,24.6413,24.2214,22.457,22.4547,20.8868,20.8749,20.7275,3.48853,3.47004,3.29749,3.29423,2.98881,2.78188,2.75231,2.73129,1.232,1.22537,1.2219,1.09119,1.08224,1.07874,0.643649,0.619763,35.0346,17.1122,17.0927,17.0922,14.2849,8.74014,8.44466,8.28671,26.7005,26.0482,23.4397,23.4039,23.0492,22.8614,22.2484,21.8042,5.35978,5.13966,4.75971,4.44453,4.14586,3.84926,3.69474,3.67364,4.67276,4.22252,3.82319,3.53706,3.21618,2.77668,2.60674,2.58084,1,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.80735,-0.639583,0.571429,6.02566,"21609-90-5","LEPTOPHOS","Leptophos","O-(4-bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate","COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1",-7.6383,30709,"(4-bromo-25-dichloro-phenoxy)-methoxy-phenyl-thioxo-lambda5-phosphane","(4-bromo-25-dichlorophenoxy)-methoxy-phenyl-sulfanylidenephosphorane","(4-bromo-25-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane","(4-bromo-25-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-lambda5-phosphane","[4-bromanyl-25-bis(chloranyl)phenoxy]-methoxy-phenyl-sulfanylidene-lambda5-phosphane","(4-bromo-25-dichloro-phenoxy)-methoxy-phenyl-thioxo-phosphorane","InChI=1S/C13H10BrCl2O2PS/c1-17-19(209-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H1H3","CVRALZAYCYJELZ-UHFFFAOYSA-N","C13H10BrCl2O2PS",412.1,"COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/30709","Validation"
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"Row331",0,0,0,0,0,0,0,0,0,0,0,1,0,22,0.956522,1,0,24,44,0,0,0,0,22,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,340.597,5.00878,68,24,67,23,0,0,0,413.947,73.625,1.08272,1,0.000563819,14.9616,1.8,1.86526,22,125.003,186.917,0.414495,38.9053,0.572136,63.8824,0.939446,64.2915,0.945463,82.736,1.21671,39.3177,0.578201,92,166,94,1,188,50,8512,10738,7891,12014,25.7208,129.271,2243,8.12681,67.5698,41.0362,2243,-82.9166,7104.5,20.5181,9.55675,2243,14209,41.0362,276,2243,2202.13,2202.21,2245.41,2201.1,2197.88,2197.93,2366.25,3.00145,0.812382,0.812349,0.79418,0.812777,0.814012,0.813994,0.853756,1.69587,4.18121,11.794,348.326,44.6667,1.86111,17.7195,11.8081,8.33938,5.58195,3.85481,2.39664,0.738312,0.513394,0.362582,0.253725,0.183562,0.126139,16.7515,10.9647,7.21188,4.78978,3.22737,2.11543,0.69798,0.476726,0.31356,0.217717,0.153684,0.111338,17.7195,11.8081,8.33938,5.58195,3.85481,2.39664,1.43018,72.334,4.05317,131.993,25.3285,23.6364,20.6805,20.6364,20.3672,765,405,16.875,2.88542,34.9028,141,1102,132,0.497222,0.249846,0.121488,0.0554548,1,2,0.38208,3.55351,4.22704,7.78272,1166.66,17456.7,3.9183,4.55247,0.658351,4.67676,4.06013,2.08074,125.06,0.405524,0.708677,0.945962,1.08272,73.625,0.177861,5.00474,0.177861,1.33856,91.0219,0.219887,4.74891,0.219887,2.15177,146.32,0.353476,3.93569,0.353476,2.52698,171.834,0.415111,3.56049,0.415111,3.18841,216.812,0.523767,2.89905,0.523767,3.54675,241.179,0.582633,2.54071,0.582633,2.03659,0.0000000000000152101,190.381,190.389,194.572,206.634,190.283,189.975,189.98,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,380.262,380.279,389.38,416.129,380.048,379.378,379.388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,22,21,19,18,17,16,15,14,24,23,20,19,18,17,16,15,300,323,1.07667,0.259336,46.6516,24.1313,24.1313,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,46,91,183,364,734,1465,24,46,0,138,0,466,27.6887,31.8838,30.4683,29.37,26.9819,25.325,23.9611,22.5973,37.62,53.3883,58.4762,56.3395,54.1727,51.259,48.3573,45.4556,65.3522,124.469,170.615,160.494,157.533,150.611,142.372,134.132,38.2575,54.5305,59.9778,57.4685,55.1422,52.4837,49.5062,46.5286,0.885619,0.878632,0.899657,0.861309,0.917615,0.913155,0.908171,0.902563,0.896331,0.813629,0.843425,0.911728,0.935933,0.931325,0.926176,0.920383,0.933174,0.853765,0.895586,0.93087,0.963759,0.958334,0.952272,0.945452,0.962895,0.997683,0.975993,0.994301,0.980162,0.981399,0.982781,0.984337,0.0299579,0.0128272,0.0193918,0.0116919,0.0120747,0.0127455,0.0134953,0.0143387,0.0947371,0.244841,0.245414,0.247702,0.16432,0.173448,0.183651,0.195129,0.132305,0.307693,0.335095,0.287802,0.198256,0.20927,0.22158,0.235429,0.489116,0.27923,0.343223,0.326265,0.227826,0.240483,0.254629,0.270543,1.5,0.666667,0.375,0.16,0.111111,0.0816326,0.0625,0.0493827,0.04,0.0330579,0.0652174,0.0289855,0.0163043,0.00695652,0.00483092,0.00354925,0.00271739,0.00214707,0.00173913,0.0014373,0.133885,8.02877,8.00301,6.2132,6.18841,6.17859,6.16302,6.14484,6.12253,20.7932,20.7682,20.7587,20.7435,20.7258,20.704,20.69,20.6796,3.51545,3.467,2.68286,2.65827,2.64826,2.63248,2.61401,2.59147,0.943808,0.920604,0.900977,0.885379,0.874091,0.867276,0.629286,0.411872,9.19733,8.31461,7.97541,7.90253,7.78386,7.62302,7.42466,7.19446,22.5585,22.4957,22.3922,22.2499,22.0715,21.8619,21.6714,21.5985,5.06153,4.4448,4.37067,4.25257,4.11664,4.04062,3.8688,3.63917,3.24949,3.03556,2.95402,2.82618,2.65883,2.46407,2.30474,2.16579,2,19,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,18,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,18,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.905041,0,5.67651,"18281-05-5","ETHYL EICOSANOATE","Ethyl arachidate","Ethyl icosanoate","CCCCCCCCCCCCCCCCCCCC(=O)OCC",-7.7165,29009,"ethyl icosanoate","eicosanoic acid ethyl ester","ethyl icosanoate","ethyl icosanoate","ethyl icosanoate","arachidic acid ethyl ester","InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H21-2H3","YBKSMWBLSBAFBQ-UHFFFAOYSA-N","C22H44O2",340.6,"CCCCCCCCCCCCCCCCCCCC(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/29009","Validation"
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"Row375",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,8,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,127.015,9.07249,14,6,13,5,0,0,2,53.303,19.303,1.37878,2,0.333333,2.19722,1.28571,1.44225,4,13.4834,9.66667,0.380058,8.99547,0.642534,13.6941,0.978151,13.4656,0.961828,16.864,1.20457,11.2538,0.80384,22,21.2099,24,2,18,12.6667,108,102.321,61,53.5926,5.39471,8.94427,29,1.93333,9.33333,7.66667,29,-4.59251,23.5,3.83333,1.52052,29,47,7.66667,15,29,23.1765,23.0491,28.7429,27.2627,26.7774,27.9505,24.1365,2.9935,4.08685,4.09395,3.73978,3.84045,3.87191,3.79459,4.03238,0.245199,0.354338,1.41735,19.4637,9.35802,1.55967,5.1547,2.64273,2.48803,1.33333,0,0,0.859117,0.528547,0.414672,0.333333,0,0,5.42249,2.79734,2.7319,1.51783,0,0,0.903748,0.559468,0.455317,0.379458,0,0,4.48803,2.25783,1.88091,0.925926,0,0,1.6784,22.2073,1.47474,17.0639,9.50977,6.57143,2.69619,3.57143,2.95297,24,16,2.66667,0.444444,1.77778,7,16,4,0.577778,0.266667,0,0,0.5,2,0.861654,0.918296,1.5656,3.78834,23.4839,109.862,0.918296,2.55595,0.918296,2.37095,1.76525,1.15859,11.1904,1.08782,1.33988,3.97067,1.37878,19.303,0.362137,2.42857,0.3726,1.6645,23.303,0.43718,2.14286,0.449811,2.12809,29.7932,0.558941,1.67927,0.57509,2.12809,29.7932,0.558941,1.67927,0.57509,2.12809,29.7932,0.558941,1.67927,0.57509,2.12809,29.7932,0.558941,1.67927,0.57509,2,0.00000000000000111022,8.02312,7.98148,9.91047,8.33981,9.39832,9.23177,9.6356,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,14.7521,14.6405,19.7638,15.5988,18.4106,17.9696,19.038,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,21,21,1,0,10.5236,6.69722,6.69722,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,5,11,21,43,85,171,342,6,10,0,34,0,130,9.5747,15.1835,18.318,2.03204,0.0633856,0,0,0,7.99547,11.3902,11.1208,5.1546,1.11336,0,0,0,13.1377,24.3956,28.9589,18.3107,7.87177,0,0,0,10.2538,16.6991,20.2235,7.7023,1.1845,0,0,0,0.200193,0.294374,0.941319,0,0,0,0,0,0.452659,0.429778,0.828843,0,0,0,0,0,0.698468,0.723508,0.962178,0,0,0,0,0,0.217036,0.380283,1.04913,0,0,0,0,0,0.883772,1.34272,0.909364,0,0,0,0,0,0.271069,0.599065,0.559761,0,0,0,0,0,0.572993,1.23548,1.13698,0,0,0,0,0,0.917314,1.52886,1.14664,0,0,0,0,0,2,0.888889,0,0,0,0,0,0,0,0,0.4,0.177778,0,0,0,0,0,0,0,0,0.577778,17.0021,17.0001,6.17122,6.0689,5.92865,5.82903,0,0,22.4573,22.4543,20.7464,20.6468,20.5067,20.4051,0,0,3.29836,3.29209,2.62874,2.53475,2.3949,2.29116,0,0,2.32672,2.3228,1.22799,1.13036,0.990287,0.88784,0,0,17.0999,17.0834,7.54254,6.59229,5.35755,4.32433,0,0,23.2328,22.8089,21.5342,21.0402,19.8413,18.7592,0,0,4.65496,3.8721,2.91959,2.77459,1.64544,0.573311,0,0,3.40678,2.78291,1.75029,1.45542,0.795335,0.285931,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.613855,0,2.60411,"7581-97-7","2,3-DICHLOROBUTANE","2,3-Dichlorobutane","2,3-dichlorobutane","CC(Cl)C(C)Cl",1.3874,24233,"23-dichlorobutane","23-dichlorobutane","23-dichlorobutane","23-dichlorobutane","23-bis(chloranyl)butane","23-dichlorobutane","InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H1-2H3","RMISVOPUIFJTEO-UHFFFAOYSA-N","C4H8Cl2",127.01,"CC(C(C)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/24233","Validation"
"Row376",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,12,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,132.208,6.00945,22,10,22,10,1,0,0,98.1075,21.8687,0.99403,2,0.0416667,6.35611,1.76471,1.88818,11,31.6706,24.2,0.316228,14.2206,0.646393,20.5569,0.934403,20.8097,0.945896,26.56,1.20727,16.7444,0.761107,44,86,66,5,127,20,500,726,424,830,9.99039,9.64365,121,2.68889,22.3833,16.8476,96.1667,0,131.5,8.42381,1.69502,213,681,7.4373,28.1595,326,92.8333,92.8333,92.8333,92.8333,92.8333,92.8333,92.8333,2.24645,3.67045,3.67045,3.67045,3.67045,3.67045,3.67045,3.67045,0.458935,0.706334,2.55991,29.4382,19.8333,1.98333,7.39734,4.8637,3.71515,3.04611,2.14389,1.59341,0.739734,0.48637,0.309596,0.217579,0.142926,0.0995883,6.30096,3.57895,2.30271,1.59499,0.940002,0.591127,0.630096,0.357895,0.191893,0.113928,0.0626668,0.0369454,7.39734,4.8637,3.71515,3.04611,2.14389,1.59341,1.07369,29.1822,2.16655,46.7675,17.6096,7.07263,3.21081,1.71945,2.27089,90,47,4.7,0.76,3.84,19,52,14,0.536667,0.323333,0.160246,0.0828099,1,2,0.664386,1.84644,2.33754,5.31347,105.189,642.93,1.97095,3.29332,1.76096,3.86198,2.38154,1.59462,16.5734,0.520826,0.74447,1.58662,0.99403,21.8687,0.222905,3.4654,0.211476,1.88538,41.4783,0.422784,2.57405,0.401107,3.60694,79.3526,0.808833,0.852495,0.767362,3.97057,87.3526,0.890377,0.488858,0.844724,4.06148,89.3526,0.910762,0.397949,0.864064,4.06148,89.3526,0.910762,0.397949,0.864064,2.22158,1.79176,19.4372,19.4372,19.4372,19.4372,19.4372,19.4372,19.4372,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,38.8743,38.8743,38.8743,38.8743,38.8743,38.8743,38.8743,0,0,24.8476,0,0,0,0,0,0,0,0,0,24.8476,0,0,0,0,0,0,0,12,14,15,16,10,6,1,0,0,38.25,59.625,92.8125,70.3125,60.75,10.125,0,0,94,378.375,4.02527,3.20646,19.5689,10.1658,10.4767,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,22,48,107,236,527,960,10,20,0,68,0,284,11.0071,13.6297,13.0006,9.24535,5.77703,2.32925,0.504123,0.0422571,14.2206,19.3012,20.3266,17.258,12.7663,7.51285,3.24307,0.742237,21.2227,34.1424,41.2565,39.1876,34.9494,23.7748,15.1718,5.24785,20.9078,28.1491,28.942,23.3673,16.5251,9.24939,3.71852,0.789665,1.02941,1.02572,0.950486,0.812918,0.694695,0.529183,0,0,0.468221,0.359426,0.594849,0.670975,1.37128,2.70072,0,0,0.697228,0.655753,0.828611,0.94455,1.3836,2.14053,0,0,0.920174,0.917324,0.978233,1.03748,1.16917,1.36873,0,0,0.0219477,0.028266,0.0326495,0.057007,0.044893,0.0199524,0,0,0.205382,0.264508,0.305527,0.53346,0.4201,0.186711,0,0,0.503905,0.648968,0.74961,1.30884,1.03071,0.458095,0,0,0.0386341,0.0965853,0.140488,0.220766,0.289756,0.386341,0,0,2,0.666667,0.5,0.382222,0.180556,0,0,0,0,0,0.222222,0.0740741,0.0555556,0.0424691,0.0200617,0,0,0,0,0,0.414383,6.32233,6.22965,6.1724,6.13435,6.08853,5.91022,5.86402,5.82589,20.9018,20.8091,20.7519,20.7139,20.668,20.4897,20.4435,20.4054,2.79233,2.69965,2.6424,2.60435,2.55853,2.38022,2.33402,2.29589,1.53573,1.5149,1.25918,1.24336,1.17193,1.14138,1.07057,0.937877,8.63328,7.8447,7.46449,6.98274,6.74325,5.25675,5.01726,4.53551,23.2128,22.4242,22.044,21.5622,21.3227,19.8363,19.5968,19.115,5.10328,4.3147,3.93449,3.45274,3.21325,1.72675,1.48726,1.00551,4.00478,3.19615,2.79378,2.35518,1.91385,1.26681,0.519584,0.492197,1,1,0,0,0,0,0,4,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.960253,0.6,3.7399,"7525-62-4","M-ETHYLSTYRENE","Benzene, 1-ethenyl-3-ethyl-","1-ethenyl-3-ethylbenzene","CCc1cc(C=C)ccc1",-0.0947,24143,"1-ethyl-3-vinyl-benzene","1-ethenyl-3-ethylbenzene","1-ethenyl-3-ethylbenzene","1-ethenyl-3-ethylbenzene","1-ethenyl-3-ethyl-benzene","1-ethyl-3-vinyl-benzene","InChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h35-8H14H22H3","XHUZSRRCICJJCN-UHFFFAOYSA-N","C10H12",132.2,"CCC1=CC(=CC=C1)C=C","https://pubchem.ncbi.nlm.nih.gov/compound/24143","Validation"
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"Row381",0,0,0,0,1,0,0,0,0,0,0,7,1,5,0.416667,1,6,16,6,0,0,0,0,7,1,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,187.584,10.4213,18,12,18,12,1,0,1,75.0586,35.1425,1.95236,5,0.032075,6.87936,1.56522,1.77408,17,41.0565,31.1667,0.272517,13.1035,0.727974,18.7216,1.04009,19.0688,1.05938,23.064,1.28133,14.8261,0.823674,58,185.605,108,8,300.653,27.8333,750,1545.38,630,2548,11.7486,50.03,187,2.83333,30.7,22.1952,149.167,0,208.5,11.0976,1.55995,319,1035,10.8032,42.6667,494,127.652,127.536,153.629,131.503,130.458,130.739,194.543,2.55138,3.75349,3.75422,3.48866,3.72513,3.73642,3.73571,4.1081,1.89679,3.37679,18.0623,65.6528,35.3457,2.94547,9.30097,5.51974,5.31113,3.94613,2.81668,1.97436,0.77508,0.459979,0.312419,0.197307,0.128031,0.0822651,6.99952,3.49862,2.72547,1.83554,0.94154,0.59711,0.583293,0.291552,0.160322,0.0917769,0.0427973,0.0248796,8.96763,5.32729,5.06393,3.67789,2.6806,1.73465,0.874655,38.77,2.21115,65.7763,29.0195,9.12955,3.1884,1.81197,2.42572,108,57,4.75,0.791667,5.52778,23,98,16,0.599306,0.345565,0.15976,0.0816219,1,2,0.597494,1.85539,2.36981,5.88106,156.407,1099.76,2.68872,3.55912,1.78416,3.96704,2.34849,1.73203,21.7393,0.545389,0.770024,1.74117,1.95236,35.1425,0.468201,2.21756,0.437805,2.85828,51.449,0.685451,1.31165,0.640951,3.68354,66.3038,0.883359,0.486383,0.826012,3.68354,66.3038,0.883359,0.486383,0.826012,3.79465,68.3038,0.910005,0.375271,0.850928,3.79465,68.3038,0.910005,0.375271,0.850928,2.34695,1.79176,22.0507,22.0314,26.8435,35.1516,22.7442,22.5488,22.6169,1.53992,1.55149,-0.423466,-3.74444,1.13039,1.26233,1.15942,42.5615,42.5113,54.1104,74.0476,44.3581,43.8353,44.0743,0,0,32.0571,0,0,0,0,0,0,0,0,0,32.0571,0,0,0,0,0,0,0,17,20,22,24,18,8,2,0,0,50.25,79.875,126.563,121.5,75.9375,22.7813,0,0,135,535.406,3.96597,4.51477,23.0767,12.1594,12.4487,0,3,0,0,0,4,0,0,8,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,29,66,157,364,861,1501,12,24,0,92,0,420,16.0879,24.0306,27.2812,22.574,16.8627,3.22651,0.670722,0,12.6572,18.2526,20.0931,16.1722,8.66377,2.98416,1.50845,0,20.2245,30.6996,37.2421,42.3215,27.7882,9.99564,7.86041,0,19.595,28.3145,30.3552,22.3972,10.3477,3.29411,1.14972,0,0.504602,0.279289,0.170882,-0.327854,-0.724769,-0.151552,0,0,-0.0452825,0.211384,0.360259,0.414241,0.137471,0.987789,0,0,0.44952,0.609875,0.652349,0.32035,0.0946609,-0.0680591,0,0,0.158038,0.211591,0.324682,0.384034,1.21112,0.389129,0,0,0.537688,0.72684,1.00592,0.98952,2.02801,0.0105133,0,0,0.386707,0.460399,0.677973,0.802807,0.978193,4.95311,0,0,0.873837,0.838789,1.04765,0.954177,1.07155,4.52921,0,0,0.614185,0.87803,1.23453,1.77286,3.45508,0.477585,0,0,3.5,2,1.125,0.844445,0.236111,0,0,0,0,0,0.318182,0.181818,0.102273,0.0767677,0.0214646,0,0,0,0,0,0.700505,17.0011,8.05448,8.00609,7.99915,6.95715,6.30751,6.16663,6.14606,22.4559,20.8898,20.7512,20.7263,20.5784,20.4285,20.4071,20.2728,3.55276,3.4727,3.45916,3.29587,2.8722,2.76217,2.62713,2.60939,1.25463,1.23446,1.11094,1.00886,0.688171,0.646066,0.52931,-0.100248,17.0924,9.47397,8.77754,8.14472,8,7.45092,6.95397,6.12401,23.3942,22.6708,22.0659,21.5905,20.5468,19.3313,19.2464,18.0983,5.39124,4.94967,4.40389,3.86375,3.46975,3.46,2.88156,2.39228,4.09357,3.22515,2.88082,2.17306,1.95945,1.81772,1.16848,1.08396,1,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,3,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0.00719455,0.5,1.3999,"7147-89-9","4-CHLORO-5-METHYL-2-NITROPHENOL","Phenol, 4-chloro-5-methyl-2-nitro-","4-CHLORO-5-METHYL-2-NITROPHENOL","Cc1cc(O)c(cc1Cl)[N+]([O-])=O",-3.0691,23532,"4-chloro-5-methyl-2-nitro-phenol","4-chloro-5-methyl-2-nitrophenol","4-chloro-5-methyl-2-nitrophenol","4-chloro-5-methyl-2-nitrophenol","4-chloranyl-5-methyl-2-nitro-phenol","4-chloro-5-methyl-2-nitro-phenol","InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-310H1H3","JBMGJOKJUYGIJH-UHFFFAOYSA-N","C7H6ClNO3",187.58,"CC1=CC(=C(C=C1Cl)[N+](=O)[O-])O","https://pubchem.ncbi.nlm.nih.gov/compound/23532","Validation"
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"Row405",0,0,0,0,1,0,0,0,0,0,0,0,1,13,0.684211,0,0,19,38,0,0,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,266.517,4.67573,57,19,57,19,1,0,0,332.475,52.3429,0.918296,1,0.00159472,12.8821,1.9322,1.96995,18,89.0805,110.947,0.397101,32.3654,0.567813,52.8274,0.926797,53.0769,0.931174,68.704,1.20533,32.7857,0.575188,78,78,90,4,90,38,4229,4229,4073,4073,20.6221,12.8452,1054,6.16374,51.2089,33.1959,1003.33,0,2569,16.5979,7.08252,1246,6902,24.4131,148.081,1845,1054,1054,1054,1054,1054,1054,1054,1.71089,1.1006,1.1006,1.1006,1.1006,1.1006,1.1006,1.1006,0.229337,0.298929,0.962682,122.527,28.8333,1.51754,13.5982,9.43185,6.82824,4.94067,3.57304,2.58271,0.715693,0.496413,0.341412,0.23527,0.162411,0.112292,13.5982,9.43185,6.82824,4.94067,3.57304,2.58271,0.715693,0.496413,0.341412,0.23527,0.162411,0.112292,13.5982,9.43185,6.82824,4.94067,3.57304,2.58271,1.48924,56.5911,3.51564,103.824,11.2238,17.0526,13.005,10.449,11.6721,471,237,12.4737,2.13296,19.4183,84,512,81,0.507018,0.262782,0.133077,0.0678242,1,2,0.44715,3.11583,3.7888,7.10583,647.885,7489.55,3.61635,4.21766,0.590724,4.22806,3.63484,1.95909,43.9922,0.24376,0.41642,0.584256,0.918296,52.3429,0.157434,4.91459,0.157434,1.1152,63.5666,0.191192,4.71769,0.191192,1.78746,101.885,0.306446,4.04542,0.306446,2.63087,149.96,0.45104,3.20202,0.45104,3.37933,192.622,0.579359,2.45355,0.579359,4.01624,228.926,0.688551,1.81665,0.688551,2.15846,1.79176,114.98,114.98,114.98,114.98,114.98,114.98,114.98,-0.000000000000255795,0.0000000000000142109,-0.000000000000255795,-0.000000000000255795,-0.000000000000255795,-0.000000000000255795,-0.000000000000255795,229.96,229.96,229.96,229.96,229.96,229.96,229.96,0,0,64.5934,0,0,0,0,0,0,0,0,0,64.5934,0,0,0,0,0,0,0,20,21,22,23,18,17,16,15,14,21,22,23,18,17,16,15,14,270,270,1,0,37.7085,19.1122,19.182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,39,80,166,344,719,1386,19,38,0,118,0,428,22.189,26.3511,25.053,21.4937,19.5283,18.1222,16.7583,15.3945,32.3653,48.5013,54.3409,49.3737,43.7626,40.1186,37.2169,34.3152,54.5385,106.699,153.922,147.874,131.338,117.851,109.611,101.372,32.7857,49.4781,55.773,50.7599,44.9797,41.2124,38.2349,35.2573,1,1,1,1,1,1,1,1,0.925293,0.927802,0.94899,0.975475,0.975475,0.975475,0.975475,0.975475,0.957728,0.959342,0.972969,0.990004,0.990004,0.990004,0.990004,0.990004,0.987532,0.988095,0.99285,0.998794,0.998794,0.998794,0.998794,0.998794,0.00355561,0.00337783,0.00281486,0.00225189,0.00241274,0.00259833,0.00281486,0.00307076,0.0294625,0.0279893,0.0233245,0.0186596,0.0199924,0.0215303,0.0233245,0.0254449,0.0722838,0.0686696,0.0572247,0.0457797,0.0490497,0.0528228,0.0572247,0.0624269,0,0,0,0,0,0,0,0,1,0.444445,0.1875,0.151111,0.0902778,0.0604082,0.0434028,0.0327538,0.025625,0.0206101,0.0555556,0.0246914,0.0104167,0.00839506,0.00501543,0.00335601,0.00241127,0.00181966,0.00142361,0.00114501,0.11423,6.2259,6.19677,6.1781,6.15775,6.13513,6.10947,6.098,6.07761,20.8054,20.7763,20.7576,20.7372,20.7146,20.689,20.6775,20.6571,2.6959,2.66677,2.6481,2.62775,2.60513,2.57947,2.568,2.54761,0.984532,0.964,0.952575,0.927274,0.9043,0.884067,0.870129,0.849326,8.15846,7.94435,7.79658,7.58776,7.35548,7.09949,7,6.77755,22.738,22.5238,22.3761,22.1673,21.935,21.679,21.5795,21.357,4.62846,4.41435,4.26658,4.05776,3.82548,3.56949,3.47,3.24755,3.22246,3.00835,2.86058,2.65176,2.41948,2.16349,2.064,1.84155,1,12,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,17,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.982878,0,5.84601,"6006-33-3","N-TRIDECYLCYCLOHEXANE","Cyclohexane, tridecyl-","Tridecylcyclohexane","CCCCCCCCCCCCCC1CCCCC1",-5.0384,22327,"tridecylcyclohexane","tridecylcyclohexane","tridecylcyclohexane","tridecylcyclohexane","tridecylcyclohexane","tridecylcyclohexane","InChI=1S/C19H38/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h19H2-18H21H3","DKRUJKKWJGNYQN-UHFFFAOYSA-N","C19H38",266.5,"CCCCCCCCCCCCCC1CCCCC1","https://pubchem.ncbi.nlm.nih.gov/compound/22327","Validation"
"Row410",0,0,0,0,1,0,0,0,0,0,0,7,1,9,0.5625,1,6,20,7,0,0,0,0,7,1,3,0,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,322.536,14.0233,23,16,23,16,1,0,3,104.042,55.2292,2.40127,6,0.00982093,9.24648,1.58678,1.7823,24,63.6044,54.25,0.261937,18.0111,0.78309,24.0902,1.0474,24.0729,1.04665,28.96,1.25913,22.938,0.997303,78,210.147,150,10,403.33,36.1667,1700,2566.85,1498,3211.56,15.8328,192.187,434,3.61667,46.8167,31.5246,374.167,0,602.5,15.7623,2.73035,638,2369,19.4475,88.4421,1005,225.301,223.716,392.432,315.34,304.671,315.87,512.502,2.59447,3.10223,3.10767,2.56088,2.71463,2.74591,2.69326,3.34255,3.66631,2.50934,16.7365,61.9403,31.8117,1.98823,12.3449,7.41483,6.88523,5.65634,3.40952,2.68316,0.771558,0.463427,0.299358,0.209494,0.121769,0.0789164,12.2174,7.53236,6.77298,4.85277,2.19069,1.51746,0.763586,0.470773,0.294477,0.179732,0.0782388,0.0446313,10.8449,6.20615,5.00065,3.89799,2.38101,1.74436,1.41232,66.8296,2.58914,100.244,44.4902,14.4765,5.84271,3.70919,5.28638,194,102,6.375,1,8.71875,38,260,32,0.593601,0.356821,0.146017,0.0802959,1,2,0.5,2.18004,2.80369,6.71393,336.443,2913.84,2.85846,3.97395,2.1494,4.34002,2.72758,1.90303,34.3268,0.470003,0.695289,1.4079,2.40127,55.2292,0.530836,2.12229,0.505011,2.8209,64.8807,0.623601,1.70266,0.593263,3.58835,82.5321,0.793259,0.935208,0.754666,3.55553,81.7773,0.786003,0.968029,0.747764,3.67531,84.5321,0.812482,0.848251,0.772954,3.67531,84.5321,0.812482,0.848251,0.772954,2.37127,1.79176,29.0623,28.8533,51.0725,67.4544,40.888,39.468,40.9912,4.05903,4.11152,-0.255212,-1.02697,1.36371,1.68414,1.15445,55.559,55.1298,102.536,137.284,80.4749,77.3119,80.9051,0,0,46.9222,0,0,0,0,0,0,0,0,0,46.9222,0,0,0,0,0,0,0,23,27,28,34,29,23,18,9,2,56.25,82.875,138.563,135.75,120.938,122.344,70.875,15.1875,225,816.281,3.62792,6.66698,30.8435,16.1416,16.3347,0,8,4,3,0,6,0,0,0,0,0,0,48,0,0,0,0,0,18,0,0,0,0,15,0,0,0,0,0,0,12,0,0,0,0,0,16,39,89,214,498,1193,2065,16,32,0,124,0,578,36.9598,52.0257,60.7134,53.2964,54.8002,40.1931,26.3074,7.93536,17.3495,23.6473,26.087,23.6497,20.6934,18.6912,14.2622,7.33632,25.722,45.6646,40.8825,48.8231,34.9799,40.6129,30.3509,20.9665,30.2199,42.5028,52.4841,48.3647,43.864,37.0494,28.4062,12.7044,0.076571,-0.1382,-0.0573938,0.0562909,0.308592,0.24603,0.307064,-0.0906454,0.0814378,-0.0239804,0.169019,0.376464,0.0513489,0.427517,0.149683,0.665937,0.0965067,0.303193,0.194436,0.593967,0.229408,0.857325,0.740721,1.43243,0.143019,-0.0161109,0.104475,0.278188,0.573402,0.503335,0.576318,0.167571,0.799363,1.13309,1.1662,1.06755,0.755865,0.872412,1.26104,2.27398,0.744077,0.320524,1.09061,0.409612,1.05145,1.07876,1.57342,2.33903,0.627807,0.61092,1.1417,0.681819,1.25874,1.86744,2.73508,4.1835,0.736191,1.53881,1.49166,1.27762,1.27152,1.14396,1.26369,1.28382,5.5,2.66667,1.375,1.20444,0.479167,0.364898,0.118056,0,0,0,0.366667,0.177778,0.0916667,0.0802963,0.0319444,0.0243265,0.00787037,0,0,0,0.780549,17.0032,17.0001,17.0001,16.0425,14.9618,8.00492,8.00452,8.00345,24.6406,24.2205,22.4585,22.4548,22.4542,20.8383,20.7228,20.5837,3.49759,3.47086,3.46995,3.30185,3.29469,3.29181,3.01434,2.73187,1.22751,1.12422,1.09094,1.09077,0.646004,0.635226,0.609415,-0.0313503,17.1192,17.1028,17.0924,17.0822,14.3052,8.90809,8.41421,8.2454,25.985,23.4525,23.1899,23.0851,22.7785,21.9546,21.3314,20.7596,5.40704,5.10173,4.49016,4.24483,4.08081,3.7922,3.44033,3.10659,4.61834,4.06549,3.40515,2.89842,2.54591,2.29144,2.01579,1.8838,2,0,0,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.32193,-0.428138,0.375,3.8445,"5598-13-0","CHLORPYRIFOS METHYL","Chlorpyrifos-methyl","O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate","COP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OC",-4.3768,21803,"dimethoxy-thioxo-[(356-trichloro-2-pyridyl)oxy]-lambda5-phosphane","dimethoxy-sulfanylidene-[(356-trichloro-2-pyridinyl)oxy]phosphorane","dimethoxy-sulfanylidene-(356-trichloropyridin-2-yl)oxy-&lambda;<SUP>5</SUP>-phosphane","dimethoxy-sulfanylidene-(356-trichloropyridin-2-yl)oxy-lambda5-phosphane","dimethoxy-sulfanylidene-[356-tris(chloranyl)pyridin-2-yl]oxy-lambda5-phosphane","dimethoxy-thioxo-[(356-trichloro-2-pyridyl)oxy]phosphorane","InChI=1S/C7H7Cl3NO3PS/c1-12-15(1613-2)14-7-5(9)3-4(8)6(10)11-7/h3H1-2H3","HRBKVYFZANMGRE-UHFFFAOYSA-N","C7H7Cl3NO3PS",322.5,"COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/21803","Validation"
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"Row486",0,0,0,0,1,0,0,0,0,0,0,0,1,9,0.6,0,0,15,30,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210.408,4.67573,45,15,45,15,1,0,0,247.133,41.3233,0.918296,1,0.00637888,10.1095,1.91489,1.96201,14,62.6218,66.4,0.386155,25.5516,0.567813,41.7059,0.926797,41.9028,0.931174,54.24,1.20533,25.8835,0.575188,62,62,74,4,74,30,2009,2009,1893,1893,16.308,9.94987,498,4.74286,37.4573,25.6246,460,0,946.5,12.8123,5.1964,642,2937,16.9025,85.067,975,498,498,498,498,498,498,498,1.79351,1.47239,1.47239,1.47239,1.47239,1.47239,1.47239,1.47239,0.227415,0.294718,0.9075,76.7119,22.8333,1.52222,10.7697,7.43185,5.41403,3.94067,2.86593,2.08271,0.717983,0.495457,0.338377,0.231804,0.159219,0.109616,10.7697,7.43185,5.41403,3.94067,2.86593,2.08271,0.717983,0.495457,0.338377,0.231804,0.159219,0.109616,10.7697,7.43185,5.41403,3.94067,2.86593,2.08271,1.48637,44.5911,2.98783,76.2567,10.4976,13.0667,9.24219,6.97578,8.05097,279,141,9.4,1.57333,11.5467,50,246,49,0.508889,0.26619,0.13523,0.069244,1,2,0.520919,2.73957,3.36916,6.42603,353.761,3200.16,3.37356,3.87609,0.699843,3.88173,3.25665,1.82779,29.5949,0.28475,0.471281,0.708383,0.918296,41.3233,0.167211,4.57356,0.167211,1.15158,51.821,0.209688,4.34028,0.209688,1.93073,86.8829,0.351563,3.56112,0.351563,2.85979,128.691,0.520734,2.63206,0.520734,3.614,162.63,0.658065,1.87786,0.658065,4.14676,186.604,0.755074,1.3451,0.755074,2.15839,1.79176,68.8398,68.8398,68.8398,68.8398,68.8398,68.8398,68.8398,-0.000000000000099476,-0.000000000000156319,-0.000000000000099476,-0.000000000000099476,-0.000000000000099476,-0.000000000000099476,-0.000000000000099476,137.68,137.68,137.68,137.68,137.68,137.68,137.68,0,0,47.0606,0,0,0,0,0,0,0,0,0,47.0606,0,0,0,0,0,0,0,16,17,18,19,14,13,12,11,10,17,18,19,14,13,12,11,10,180,180,1,0,29.7084,15.1313,15.2435,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,31,64,134,280,591,1130,15,30,0,94,0,348,17.5177,20.9801,19.5975,16.0383,14.0729,12.6668,11.3029,9.93904,25.5516,38.379,42.7341,37.7669,32.1558,28.5118,25.6101,22.7084,43.0567,84.2372,120.964,114.916,98.3804,84.8931,76.6537,68.4142,25.8835,39.1471,43.8627,38.8497,33.0694,29.3022,26.3246,23.347,1,1,1,1,1,1,1,1,0.905986,0.909933,0.935306,0.969137,0.969137,0.969137,0.969137,0.969137,0.946598,0.949146,0.965529,0.987372,0.987372,0.987372,0.987372,0.987372,0.984212,0.985103,0.990833,0.998472,0.998472,0.998472,0.998472,0.998472,0.00448089,0.00420083,0.00360071,0.00305515,0.00336067,0.00373407,0.00420083,0.00480095,0.0370427,0.0347275,0.0297664,0.0252564,0.027782,0.0308689,0.0347275,0.0396886,0.0905314,0.0848732,0.0727485,0.061726,0.0678986,0.0754429,0.0848732,0.0969979,0,0,0,0,0,0,0,0,1,0.444445,0.1875,0.151111,0.0902778,0.0604082,0.0434028,0.0327538,0.025625,0.0206101,0.0714286,0.031746,0.0133929,0.0107937,0.00644841,0.00431487,0.0031002,0.00233956,0.00183036,0.00147215,0.146867,6.22387,6.19014,6.16342,6.1336,6.10044,6.098,6.05354,5.99903,20.8034,20.7696,20.7429,20.7131,20.6799,20.6775,20.633,20.5785,2.69387,2.66014,2.63342,2.6036,2.57044,2.568,2.52354,2.46903,1.06303,1.00851,0.964,0.961892,0.928439,0.898972,0.87481,0.849331,8.15839,7.8916,7.63734,7.34004,7,7,6.53536,6,22.7379,22.4711,22.2168,21.9195,21.5795,21.5795,21.1149,20.5795,4.62839,4.3616,4.10734,3.81004,3.47,3.47,3.00536,2.47,3.22239,2.9556,2.70134,2.40404,2.064,2.064,1.59936,1.09439,1,8,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,13,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.976723,0,4.88348,"2883-02-5","N-NONYLCYCLOHEXANE","Cyclohexane, nonyl-","Nonylcyclohexane","CCCCCCCCCC1CCCCC1",-2.6055,17900,"nonylcyclohexane","nonylcyclohexane","nonylcyclohexane","nonylcyclohexane","nonylcyclohexane","nonylcyclohexane","InChI=1S/C15H30/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h15H2-14H21H3","CLMFECCMAVQYQA-UHFFFAOYSA-N","C15H30",210.4,"CCCCCCCCCC1CCCCC1","https://pubchem.ncbi.nlm.nih.gov/compound/17900","Validation"
"Row487",0,0,0,0,0,0,0,0,0,0,0,2,0,6,0.75,2,0,10,6,0,0,0,0,5,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,169.009,11.2673,15,9,14,8,0,0,2,58.6034,27.4839,1.83226,2,0.117851,4.27667,1.45946,1.60831,6,28.4305,24,0.403496,10.7216,0.714775,15.5647,1.03765,15.5304,1.03536,18.864,1.2576,12.9906,0.86604,34,117.21,40,2,113.306,20.6667,394,798.321,296,1039.63,9.43533,23.388,108,3,17.2167,12.9571,108,-11.0489,132.5,6.47857,3.19298,108,265,12.9571,36,108,88.5441,88.337,100.4,95.2934,94.2928,96.2509,101.91,2.91466,2.73504,2.7376,2.49038,2.64172,2.66139,2.63125,2.98193,1.32172,3.39999,13.6,104.254,24.5247,2.72497,7.27602,4.1259,3.7186,1.56295,0.934348,0.471405,0.808447,0.515737,0.413177,0.260491,0.18687,0.117851,6.2056,3.24925,2.40692,1.12462,0.633618,0.272615,0.689512,0.406156,0.267436,0.187437,0.126724,0.0681537,6.60935,3.741,3.06153,1.3705,0.798265,0.392837,1.21847,32.2609,1.98537,32.4343,17.7744,8.92208,4.76848,7.92208,4.7272,76,45,5,0.888889,4.44444,18,54,11,0.540741,0.203535,0.0754569,0.0381137,1,2,0.704428,1.83659,2.51302,4.94927,90.4686,534.521,1.83659,3.14275,1.43552,3.375,2.44129,1.48878,22.8729,0.67795,1.03996,1.82055,1.83226,27.4839,0.468982,2.07463,0.458066,2.15591,32.3387,0.551823,1.75098,0.538978,2.33957,35.0936,0.598832,1.56732,0.584893,2.70689,40.6034,0.69285,1.2,0.676723,2.70689,40.6034,0.69285,1.2,0.676723,2.70689,40.6034,0.69285,1.2,0.676723,2,0.000000000000000222045,20.0277,19.9776,22.9328,23.268,21.6984,21.4504,21.9453,1.79412,1.82096,-0.179699,-1.78098,0.903518,1.06616,0.804644,38.2612,38.1343,46.0452,48.3171,42.4933,41.8347,43.086,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,5,4,4,0,0,0,0,8,7,6,9,0,0,0,0,45,62,1.37778,0.191683,16.4983,9.38416,9.38416,0,0,0,0,0,0,0,0,6,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,8,17,32,67,128,267,528,9,16,0,52,0,184,13.0709,20.4591,12.7331,11.3692,10.0054,18.3501,0,0,9.72163,12.7625,11.955,9.05335,6.15165,3.26039,0,0,15.0688,26.0245,32.1443,23.9049,15.6654,7.44605,0,0,13.5496,15.8771,15.9874,13.0992,10.5598,6.8021,0,0,0.241759,-0.1812,0.124189,0.179363,0.402848,0.407659,0,0,0.685276,0.52226,0.276021,0.377963,-0.0186661,0.0767855,0,0,0.910352,0.676488,0.580678,0.439636,0.142908,0.0942216,0,0,0.0564761,0.322365,0.19717,0.231474,0.0781747,1.51936,0,0,0.804672,1.06286,0.881238,1.04844,1.59804,1.06958,0,0,0.302768,0.915899,1.27616,1.12123,0.0928322,0.14653,0,0,0.654574,1.24239,1.86236,1.26208,0.0932103,0.00184575,0,0,0.664866,1.77521,0.988313,1.12692,1.25592,2.51175,0,0,2.5,0.666667,0.375,0.16,0.222222,0,0,0,0,0,0.3125,0.0833334,0.046875,0.02,0.0277778,0,0,0,0,0,0.490486,17.0021,17.0001,8.02308,8.02064,6.17097,6.08675,5.98416,5.88852,22.4569,22.4547,20.7546,20.6778,20.5795,20.4803,20.4074,14.7036,3.50737,3.50391,3.29202,3.29013,2.63507,2.54115,2.43232,2.34081,2.32699,1.44551,1.43817,1.18591,1.03898,0.913888,0.414108,0.412865,17.0928,17.0927,8.81314,8.78502,7.5054,6.5123,5.45147,4.60994,23.0585,23.0112,22.1158,21.3274,20.4736,19.6074,18.8781,14.3725,4.97166,4.89512,3.80729,3.34067,3.33638,2.69119,1.57343,0.753021,3.50122,3.40532,2.42442,1.86107,1.56639,1.06532,0.903614,0.858223,0,3,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.530135,0,0.807086,"2873-74-7","GLUTARYL CHLORIDE","Pentanedioyl dichloride","Pentanedioyl dichloride","O=C(Cl)CCCC(=O)Cl",-0.9318,17887,"pentanedioyl dichloride","pentanedioyl dichloride","pentanedioyl dichloride","pentanedioyl dichloride","pentanedioyl dichloride","glutaryl dichloride","InChI=1S/C5H6Cl2O2/c6-4(8)2-1-3-5(7)9/h1-3H2","YVOFTMXWTWHRBH-UHFFFAOYSA-N","C5H6Cl2O2",169,"C(CC(=O)Cl)CC(=O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/17887","Validation"
"Row500",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,10,0,0,0,0,7,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122.172,6.43009,19,9,19,9,1,0,0,80.7106,25.8399,1.35999,3,0.0680414,5.37528,1.63636,1.81712,11,26.0069,18.2222,0.291336,12.0331,0.633322,18.1373,0.954592,18.4777,0.972512,23.264,1.22442,12.4211,0.65374,42,94,68,6,157,19,349,586,283,730,8.58241,11.5326,82,2.27778,19.6667,15.2333,62,0,75.5,7.61667,0.949848,164,494,5.60476,20.3238,243,60.5238,60.5296,64.1183,60.2489,60.3117,59.8817,62.2553,2.41332,4.44865,4.44852,4.36356,4.45477,4.45337,4.46287,4.40891,1.00463,1.55685,6.105,31.89,21,2.33333,6.85337,4.21521,3.74459,3.11407,1.84843,1.0721,0.761486,0.468357,0.312049,0.222433,0.142187,0.0893419,5.38675,2.82137,2.07781,1.35785,0.703347,0.341506,0.598528,0.313485,0.173151,0.0969895,0.0541037,0.0284589,6.85337,4.21521,3.74459,3.11407,1.84843,1.0721,0.940456,25.8686,1.96036,41.5942,12.1648,6.26566,2.1708,1.09371,1.51128,63,33,3.66667,0.444444,2.46914,14,38,8,0.585714,0.344974,0.13738,0.0538477,0.333333,2,0.704428,0.918296,1.90319,5.03677,68.5147,413.015,2.50326,3.15151,1.58496,3.43409,2.06438,1.5287,12.5023,0.553214,0.744929,1.8578,1.35999,25.8399,0.320154,2.88793,0.30497,2.40479,45.6911,0.56611,1.84313,0.53926,3.2211,61.2008,0.758275,1.02683,0.722311,3.47135,65.9557,0.817188,0.776573,0.77843,3.78714,71.9557,0.891527,0.460784,0.849244,3.68188,69.9557,0.866748,0.566047,0.825639,2.26382,1.79176,13.9315,13.933,14.8376,14.3653,13.8631,13.8787,13.772,0.285714,0.284935,-0.193549,0.0548446,0.322368,0.313993,0.371335,27.5773,27.581,29.8687,28.6758,27.4039,27.4435,27.1727,0,0,21.4,0,0,0,0,0,0,0,0,0,21.4,0,0,0,0,0,0,0,12,14,13,12,7,2,0,0,0,36.75,52.875,75.9375,50.625,15.1875,0,0,0,78,274.875,3.52404,2.21986,17.3825,9.18013,9.58388,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,21,47,107,241,548,982,9,18,0,66,0,294,10.2273,13.7907,14.0649,7.19774,1.46235,0.091557,0,0,11.6926,16.2227,17.2644,13.7164,7.20056,1.60818,0,0,19.4214,29.276,34.8367,39.6049,31.5174,11.3703,0,0,18.0863,24.8459,25.5095,18.6167,8.75246,1.71094,0,0,0.540656,0.271532,0.0493414,-0.548581,0,0,0,0,0.100458,0.223506,0.80045,1.4564,0,0,0,0,0.553179,0.666947,0.962047,1.42653,0,0,0,0,0.78505,0.857208,1.07453,1.23965,0,0,0,0,0.089352,0.115309,0.101965,0.10742,0,0,0,0,0.334267,0.386418,0.395081,0.366854,0,0,0,0,0.939793,1.12334,0.959324,0.768921,0,0,0,0,0.997592,1.49639,1.86809,2.89266,0,0,0,0,2,1.55556,0.6875,0.333333,0,0,0,0,0,0,0.25,0.194445,0.0859375,0.0416667,0,0,0,0,0,0,0.572049,7.01574,7.00945,6.30538,6.16922,6.14093,5.99817,5.84495,5.82546,20.8913,20.7509,20.7287,20.579,20.4307,20.4068,20.2739,15.5971,2.97313,2.94955,2.76178,2.63615,2.59915,2.46687,2.31074,2.29411,1.53964,1.53382,1.25379,1.23687,1.10881,1.00947,-0.00607669,-0.00969515,8.75173,7.77156,7.67741,7.0566,6.40914,5.88679,4.59182,4.47777,23.1497,22.0565,21.8809,20.6019,19.4887,19.1599,18.1534,15.4335,5.16432,4.11279,4.01973,3.20012,2.62781,2.24817,1.02417,0.924104,3.98666,2.86,2.76923,1.44008,1.2717,0.794766,0.564562,0.44086,1,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,0.756071,0.666667,1.24635,"2687-25-4","2,3-DIAMINOTOLUENE","2,3-Diaminotoluene","3-methylbenzene-1,2-diamine","Cc1cccc(N)c1N",-3.2573,17593,"3-methylbenzene-12-diamine","3-methylbenzene-12-diamine","3-methylbenzene-12-diamine","3-methylbenzene-12-diamine","3-methylbenzene-12-diamine","(2-amino-3-methyl-phenyl)amine","InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H8-9H21H3","AXNUJYHFQHQZBE-UHFFFAOYSA-N","C7H10N2",122.17,"CC1=C(C(=CC=C1)N)N","https://pubchem.ncbi.nlm.nih.gov/compound/17593","Validation"
"Row501",0,0,0,0,1,0,0,0,0,0,0,6,1,6,0.5,0,6,15,8,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,207.058,10.3529,20,12,20,12,1,0,2,86.4386,34.4386,1.72193,4,0.0277778,7.16704,1.63636,1.81712,17,41.3367,32,0.281834,14.4251,0.721254,20.2824,1.01412,20.3482,1.01741,24.912,1.2456,18.2951,0.914756,56,157.21,100,7,235.306,26.6667,768,1281.21,650,1615.91,11.8692,31.3688,192,2.90909,30.3429,21.8976,152.667,0,221,10.9488,1.51246,324,1060,10.5056,42.6667,506,127.162,126.909,162.624,136.164,133.36,136.123,210.613,2.4907,3.54166,3.54368,3.29166,3.46565,3.48515,3.46022,3.77558,0.642606,1.7368,7.32289,46.8341,24.358,2.02984,9.13783,5.68507,4.76263,4.0073,2.94267,2.05659,0.761486,0.473756,0.297664,0.200365,0.133758,0.0856914,8.23898,4.01334,2.9357,2.01698,1.2848,0.825921,0.686582,0.334445,0.183481,0.100849,0.0584001,0.0344134,8.47116,5.30017,4.26824,3.53589,2.49298,1.67775,1.00333,42.692,2.26138,64.6735,27.0195,9.79965,4.09445,2.11588,3.34368,118,62,5.16667,0.888889,6,26,72,18,0.56746,0.359241,0.179201,0.0875188,0.75,2,0.597494,1.9183,2.45294,5.87058,161.894,1127.15,1.79248,3.55402,1.9183,3.83496,2.44553,1.72968,21.7739,0.528494,0.753165,1.65234,1.72193,34.4386,0.398417,2.6,0.380658,2.32193,46.4386,0.537244,2,0.513296,2.84644,56.9288,0.658604,1.47549,0.629247,2.84644,56.9288,0.658604,1.47549,0.629247,2.84644,56.9288,0.658604,1.47549,0.629247,2.84644,56.9288,0.658604,1.47549,0.629247,2.3342,1.79176,22.1677,22.128,28.8226,39.0985,23.7118,23.1851,23.6896,1.79412,1.82096,-0.179699,-1.08187,0.903518,1.06616,0.804644,42.5412,42.435,57.8249,79.2789,46.5201,45.3041,46.5746,0,0,31.819,0,0,0,0,0,0,0,0,0,31.819,0,0,0,0,0,0,0,16,20,22,24,18,10,2,0,0,47.25,73.875,117.563,104.625,62.4375,15.1875,0,0,136,475.438,3.49586,3.82732,23.2582,12.1553,12.4367,0,0,0,0,0,0,0,0,5,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,12,28,64,150,348,814,1428,12,24,0,88,0,396,17.9029,26.1835,33.5565,28.3959,21.1004,4.69612,1.67072,0.50353,13.8547,18.8802,20.5695,18.2502,13.9747,6.5842,2.50845,2.11031,21.7409,35.7641,36.0915,35.9013,35.0486,21.1123,8.86041,5.61134,21.7628,31.2994,34.2622,28.8897,24.1099,9.60097,2.35839,2.17669,0.372115,0.430967,0.221168,0.0843123,0.92025,-0.0699834,0.0205221,0,0.100501,0.0281672,0.274799,0.367751,0.173707,0.680405,5.30467,0,0.211354,0.34363900000000003,0.519523,0.730976,0.755954,-0.020924,4.32422,0,0.127636,0.163766,0.305038,0.47366,1.30888,0.226696,0.187022,0,0.646377,0.928786,1.17954,1.56333,0.970855,0.00666305,0,0,0.684158,0.462737,0.52353,0.887941,1.31038,3.45655,0,0,0.71743,0.727262,0.798389,1.63548,2.57713,3.19131,0,0,0.508876,0.709281,1.32438,1.93511,1.09682,0.315987,0,0,3,1.77778,1,0.844445,0.180556,0.0408163,0,0,0,0,0.272727,0.161616,0.0909091,0.0767677,0.0164141,0.00371057,0,0,0,0,0.622145,17.0021,17.0001,8.01231,8.00983,6.30044,6.14749,6.14442,5.99499,22.457,22.4547,20.8804,20.7284,20.7232,20.5825,20.5805,20.4304,3.48413,3.48082,3.29731,3.29422,2.75969,2.61379,2.60361,2.45919,1.52135,1.24331,1.2259,1.10164,1.09056,1.07448,0.623023,0.621785,17.0927,17.0922,9.03132,8.82956,7.96218,7.17724,6.91037,5.66116,23.4566,23.0553,22.2772,21.8863,21.3069,20.7524,20.7295,19.4496,5.3234,4.71802,4.26723,4.14006,3.35155,3.30494,2.69391,1.99246,4.13434,3.36711,2.90545,2.49218,1.89255,1.88685,1.54273,1.37897,2,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.645862,0.5,2.73647,"2675-77-6","1,4-DICHLORO-2,5-DIMETHOXYBENZENE","Chloroneb","1,4-dichloro-2,5-dimethoxybenzene","COc1cc(Cl)c(cc1Cl)OC",-2.5229,17581,"14-dichloro-25-dimethoxy-benzene","14-dichloro-25-dimethoxybenzene","14-dichloro-25-dimethoxybenzene","14-dichloro-25-dimethoxybenzene","14-bis(chloranyl)-25-dimethoxy-benzene","14-dichloro-25-dimethoxy-benzene","InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H1-2H3","PFIADAMVCJPXSF-UHFFFAOYSA-N","C8H8Cl2O2",207.05,"COC1=CC(=C(C=C1Cl)OC)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/17581","Validation"
"Row502",0,0,0,0,1,0,0,0,0,0,0,6,1,6,0.5,0,6,15,5,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,227.476,13.381,17,12,17,12,1,0,3,69.4869,31.4709,1.85123,5,0.032075,6.87936,1.56522,1.77408,19,40.7316,30.3333,0.263305,13.4608,0.79181,17.8824,1.0519,17.8097,1.04763,21.296,1.25271,18.3825,1.08132,58,152.815,110,8,244.959,27,728,1213.26,606,1484.83,11.6428,49.1121,182,2.75758,31,22.4143,144.167,0,196.5,11.2071,1.27038,322,1039,10.323,41.0333,496,115.701,115.285,150.289,129.645,126.823,130.946,173.645,2.63441,3.84453,3.84782,3.55998,3.72567,3.74888,3.71069,4.02371,1.27634,3.66307,10.4904,64.123,25.8704,2.15586,9.30097,5.57459,4.95866,4.49874,2.87163,1.88673,0.77508,0.464549,0.291686,0.204488,0.124853,0.0786138,8.33449,4.11417,3.20035,2.57354,1.30032,0.718317,0.694541,0.342847,0.188256,0.116979,0.0565356,0.0299299,8.30097,4.99724,4.26703,3.60352,2.34413,1.49282,1.02854,44.6665,2.18708,66.6749,26.655,10.0833,3.80623,1.8595,3.19829,108,57,4.75,0.625,5.33333,24,76,18,0.593254,0.381301,0.172591,0.0797785,0.5,2,0.597494,1.48336,2.28915,5.89295,151.084,1072.52,2.45915,3.55886,1.65002,3.78308,2.32393,1.73729,21.669,0.568984,0.792935,1.85763,1.85123,31.4709,0.452904,2.23624,0.428334,2.65426,45.1223,0.649365,1.43321,0.614137,3.52806,59.9771,0.863143,0.559399,0.816317,3.69012,62.732,0.902789,0.397346,0.853813,3.69012,62.732,0.902789,0.397346,0.853813,3.80776,64.732,0.931571,0.279699,0.881033,2.37768,1.79176,19.9709,19.9002,26.4061,31.8654,22.469,21.9413,22.7109,2.44118,2.48217,-0.151128,-0.541484,1.09656,1.31311,0.921252,37.5007,37.3182,52.9632,64.2723,43.8414,42.5695,44.5006,0,0,31.3238,0,0,0,0,0,0,0,0,0,31.3238,0,0,0,0,0,0,0,17,22,23,24,18,8,1,0,0,51.75,79.125,120.938,113.063,55.6875,7.59375,0,0,137,484.656,3.53764,3.91999,23.079,12.1589,12.4645,0,0,0,0,0,0,0,0,3,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,12,29,68,162,384,914,1581,12,24,0,92,0,432,19.2986,30.6464,52.1158,36.9168,16.2971,4.95851,0.743125,0,13.0753,18.5848,21.1721,15.7335,9.57135,5.20286,1.15103,0,19.2372,29.9306,35.0187,31.9864,24.7706,15.4509,3.72575,0,22.6316,34.1074,43.3866,28.7634,14.8115,9.50947,2.36797,0,0.194433,0.212795,0.475867,0.0496417,-0.66754,-0.248263,0,0,0.0543272,-0.0157842,0.242223,0.347752,0.350898,0.790283,0,0,0.216948,0.34311,0.528323,0.537864,1.04468,1.83106,0,0,-0.0578825,-0.0791634,0.377311,0.406315,0.333241,0.289087,0,0,0.755339,1.0513,1.03719,1.23314,1.67505,2.2381,0,0,0.580116,0.373656,0.376499,0.98491,2.01304,3.0045,0,0,0.653894,0.684938,0.729373,1.43175,3.39007,4.9151,0,0,0.520498,0.713672,0.882942,1.66753,2.85243,2.57066,0,0,3,2.22222,1.3125,0.915556,0.118056,0,0,0,0,0,0.272727,0.20202,0.119318,0.0832323,0.0107323,0,0,0,0,0,0.68803,17.0032,17.0001,17.0001,8.01153,8.00566,6.30005,6.14652,6.14455,22.4589,22.4547,22.454,20.8791,20.7249,20.7244,20.5815,20.4276,3.48337,3.47188,3.3027,3.29387,3.29071,2.75522,2.60715,2.60309,1.52827,1.52473,1.23725,1.22961,1.09647,1.07855,0.646676,0.62189,17.1075,17.0913,17.0785,9.05145,8.51096,7.96991,7.07619,6.8281,23.6059,23.007,22.7687,22.4294,21.4525,21.2992,20.7404,19.3219,5.36775,4.64226,4.41777,3.94921,3.63641,3.3471,2.65899,2.61368,4.21436,3.30823,3.22327,2.63355,2.08823,1.90968,1.55852,1.40133,1,0,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,3,0,0,1,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,0.00719455,0.5,3.00447,"2668-24-8","4,5,6-TRICHLOROGUAIACOL","4,5,6-Trichloroguaiacol","C7H5Cl3O2","COc1cc(Cl)c(Cl)c(Cl)c1O",-2.7286,17577,"234-trichloro-6-methoxy-phenol","234-trichloro-6-methoxyphenol","234-trichloro-6-methoxyphenol","234-trichloro-6-methoxyphenol","234-tris(chloranyl)-6-methoxy-phenol","234-trichloro-6-methoxy-phenol","InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h211H1H3","NIAJPNQTKGWEOI-UHFFFAOYSA-N","C7H5Cl3O2",227.5,"COC1=CC(=C(C(=C1O)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/17577","Validation"
"Row503",0,0,0,0,1,0,0,0,0,0,0,7,1,12,0.631579,1,6,23,25,0,0,0,0,16,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,263.385,5.98602,44,19,44,19,1,0,0,240.215,58.1186,1.32088,8,0.00491046,10.6328,1.54054,1.75001,27,80.8684,72,0.241117,26.9806,0.613195,42.0078,0.954724,42.5385,0.966783,54.016,1.22764,28.218,0.641319,96,218,198,13,401,40.5,2639,4029,2337,5077,18.4836,1451.91,684,4,60.8762,39.2643,596,0,1021,19.6321,2.43747,988,3890,25.6281,125.54,1609,547.81,547.93,610.993,545.662,542.096,540.676,743.42,2.78013,2.37761,2.37746,2.29698,2.38025,2.38422,2.38614,2.50509,2.10563,4.36984,14.5071,499.766,42.1667,2.2193,14.8449,8.53604,9.44815,5.68685,3.77922,3.38688,0.781312,0.449265,0.325798,0.189562,0.111154,0.0736278,13.0485,6.59442,6.88558,3.05325,1.68208,1.3309,0.686766,0.347075,0.237434,0.101775,0.0494728,0.0289327,14.8449,8.53604,9.44815,5.68685,3.77922,3.38688,1.04122,53.1678,2.7975,131.025,34.6528,15.8743,5.43794,4.44668,4.54335,243,128,6.73684,1.06925,13.0526,52,380,52,0.613158,0.305492,0.12462,0.0859909,1,2,0.44715,2.10209,2.89968,7.23168,495.845,4946.47,3.11583,4.21863,1.89682,4.55632,2.73327,2.0047,42.7267,0.444209,0.657877,1.33701,1.32088,58.1186,0.241944,4.13855,0.236506,2.17658,95.7695,0.398683,3.28285,0.389721,3.04856,134.137,0.558403,2.41087,0.545852,3.11117,136.892,0.569871,2.34826,0.557063,3.11117,136.892,0.569871,2.34826,0.557063,3.11117,136.892,0.569871,2.34826,0.557063,2.42007,1.79176,60.2454,60.2589,67.5041,82.6969,59.9937,59.6122,59.4296,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,119.848,119.877,135.342,168.228,119.309,118.495,118.102,0,0,56.3563,0,0,0,0,0,0,0,0,0,56.3563,0,0,0,0,0,0,0,29,30,34,46,48,48,31,16,6,60.75,98.875,171.188,203.625,259.313,175.5,116.438,30.375,326,1199.56,3.67964,9.84983,36.5005,19.1225,19.3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,48,107,265,613,1508,2579,19,38,0,154,0,722,22.4404,34.1685,34.9174,32.5964,34.3819,30.9686,25.1654,11.694,26.3682,39.5664,50.2739,50.6424,45.0991,44.8321,43.8128,31.0954,44.1296,78.0987,99.7144,135.594,108.43,99.6585,117.686,136.234,32.6716,49.1484,62.2566,62.5056,54.2834,50.7024,47.8465,32.4592,0.652193,0.920524,0.799675,0.555157,0.365128,0.333938,-0.364944,0.526834,0.0593623,0.57497,0.405492,0.0494661,0.337127,1.01062,0.612164,2.51793,0.367924,0.755685,0.62476,0.407594,0.559228,1.14612,0.536782,2.27622,0.796089,0.943289,0.886179,0.847963,0.993787,1.03854,1.25098,1.27067,0.108414,0.0528536,0.0729917,0.131026,0.0932419,0.103358,0.0327857,0,0.558904,0.402025,0.477413,0.80361,0.996914,0.514781,1.55791,0,1.07587,0.743876,0.791698,1.50951,1.50784,1.03015,1.69494,0,1.10416,0.400498,0.899565,1.28892,1.13566,1.16794,2.47844,0,8,2.66667,1.6875,1.36889,1.32639,0.590204,0.215278,0,0,0,0.444444,0.148148,0.09375,0.0760494,0.0736883,0.0327891,0.0119599,0,0,0,0.880829,8.02887,8.00304,7.02112,6.32403,6.22835,6.1959,6.13457,6.12165,20.9046,20.8078,20.7766,20.7156,20.7012,20.5917,20.5808,20.5785,3.51599,3.46728,2.97046,2.79291,2.69835,2.66483,2.60329,2.59165,1.063,1.063,1.063,0.863596,0.861577,0.639208,0.413635,-0.0178338,9.28831,8.74354,8.28641,8.12132,7.70584,7.54806,7,6.94051,23.2854,22.7008,22.3423,21.7298,21.5795,21.2642,20.7076,20.5795,5.30403,5.00254,4.59132,4.35852,3.82424,3.65644,3.47,3.12824,4.06771,3.29482,3.20494,2.85465,2.43924,2.27438,1.57426,1.49384,7,0,0,2,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,6,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,2,1,0,0,0,0,0,1,6,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.827687,0.315789,4.24374,"2655-19-8","3,5-BIS(TERT-BUTYL)PHENOL METHYLCARBAMATE","Butacarb","3,5-di-tert-butylphenyl methylcarbamate","CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C",-5.7033,17564,"(35-ditert-butylphenyl) N-methylcarbamate","N-methylcarbamic acid (35-ditert-butylphenyl) ester","(35-di<I>tert</I>-butylphenyl) <I>N</I>-methylcarbamate","(35-ditert-butylphenyl) N-methylcarbamate","(35-ditert-butylphenyl) N-methylcarbamate","N-methylcarbamic acid (35-ditert-butylphenyl) ester","InChI=1S/C16H25NO2/c1-15(23)11-8-12(16(45)6)10-13(9-11)19-14(18)17-7/h8-10H1-7H3(H1718)","SLZWBCGZQRRUNG-UHFFFAOYSA-N","C16H25NO2",263.37,"CC(C)(C)C1=CC(=CC(=C1)OC(=O)NC)C(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/17564","Validation"
"Row510",0,0,0,0,0,0,0,0,0,0,0,3,0,10,0.769231,3,0,16,12,0,0,0,0,6,1,4,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,257.269,9.89497,26,14,25,13,0,0,0,122.211,53.6821,2.0647,4,0.0294628,7.04925,1.48673,1.65453,18,53.8848,47.8571,0.308574,17.399,0.669191,26.1922,1.00739,26.4818,1.01853,33,1.26923,19.3882,0.745698,60,201.356,94,5,273.621,32.1667,1218,2247.83,989,3119.63,14.3416,168.677,335,3.68132,35.7833,24.4294,335,-21.5637,478,12.2147,3.53049,335,956,24.4294,91,335,185.696,185.056,321.46,294.608,283.957,298.675,311.029,3.90881,2.79745,2.80201,2.18245,2.29789,2.33435,2.27921,3.02719,3.08162,4.34648,23.213,47.4325,36.4228,2.60163,11.1902,6.48651,5.41926,4.52569,1.86657,1.01388,0.799302,0.498962,0.31878,0.251427,0.155548,0.0921709,10.6558,7.7867,8.71976,7.00508,3.21936,1.94425,0.761128,0.598977,0.512927,0.389171,0.26828,0.17675,10.4545,5.60995,3.9457,3.0841,1.15052,0.443074,1.79693,56.775,2.39943,71.6163,38.5481,14.1039,6.56237,4.96343,6.61107,161,91,6.5,1,7.71429,35,180,30,0.569898,0.345914,0.10482,0.0395838,1,2,0.543908,2.15597,2.84373,6.30007,258.78,2110.52,3.09307,3.77994,1.92119,4.12672,2.74887,1.81563,48.215,0.73447,1.11461,2.08256,2.0647,53.6821,0.439256,2.63574,0.429487,2.70912,70.437,0.576354,1.99132,0.563535,3.69026,95.9468,0.785088,1.01018,0.767628,3.56545,92.7017,0.758535,1.13499,0.741665,3.69026,95.9468,0.785088,1.01018,0.767628,3.69026,95.9468,0.785088,1.01018,0.767628,2.24698,0.00000000000000155431,27.8534,27.7647,47.675,47.949,43.2004,41.6624,43.7328,2.99286,3.00257,-0.403792,-4.11318,1.05494,1.30084,1.06575,54.7881,54.6521,95.7539,101.334,85.3458,82.0239,86.3999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,18,12,11,11,7,2,0,0,26,18,18,16,12,4,0,0,105,147,1.4,0.47357,26.0681,14.3109,14.3109,0,10,8,4,0,0,0,0,28,20,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,30,65,147,324,733,1326,14,26,0,94,0,410,34.1411,43.9951,38.0735,28.9504,26.5564,20.6156,14.1529,4.34251,16.056,21.2204,23.7788,24.2687,17.8663,15.4055,12.6597,8.46398,26.7951,48.0064,41.1151,61.135,43.901,41.4064,38.4591,21.5061,25.5964,40.1092,37.8477,41.5701,25.3439,22.1608,16.7286,8.77085,0.153914,0.368385,-0.00834326,0.173906,-0.269886,0.088416,-0.0878766,-0.0764439,0.104931,0.069271,0.360407,0.783545,-0.0197515,0.253947,1.48329,0.504823,0.24173,0.428805,0.584176,0.876133,0.323835,0.256141,1.40039,0.10755,0.903635,0.747196,0.482797,0.411953,0.509521,0.385827,0.345411,0.256768,0.459358,0.974839,1.00788,0.982288,0.964688,0.601806,0.279016,0.00716833,0.862571,0.563676,1.14767,0.330454,0.502876,1.70788,0.263173,2.7292,0.931975,1.03434,1.57555,0.481579,1.05843,1.88437,0.458303,2.61244,1.22003,1.72438,2.16775,1.15112,2.42661,1.35443,1.28893,0.3,4.5,2.44445,0.75,0.48,0.444444,0.204082,0.0625,0,0,0,0.346154,0.188034,0.0576923,0.0369231,0.034188,0.0156986,0.00480769,0,0,0,0.683498,16.0525,16,14.9513,8.0236,8.02063,8.00492,8.00402,7.0304,24.6633,24.4303,24.1981,20.6833,20.5906,20.5825,20.5805,20.5803,3.50654,3.50149,3.4886,3.47086,2.98672,2.75797,2.69483,2.50952,1.09077,1.07453,1.03549,0.635226,0.615601,0.416592,0.413462,-0.0251989,17.4022,16.0663,13.9263,9.10533,8.76522,8.41421,8.15491,7.76572,26.282,24.6066,22.8996,21.7333,21.1066,20.7452,20.7287,20.682,5.14202,5.0337,4.55184,4.08081,3.7172,3.61786,3.23551,2.20614,4.73945,3.62312,3.04074,2.53232,2.21809,1.8838,1.55425,1.48598,3,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4,-0.417653,0,0.361858,"2540-82-1","FORMOTHION","Formothion","S-{2-[formyl(methyl)amino]-2-oxoethyl} O,O-dimethyl phosphorodithioate","CN(C=O)C(=O)CSP(=S)(OC)OC",-6.0716,17345,"2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methyl-acetamide","2-(dimethoxyphosphinothioylthio)-N-formyl-N-methylacetamide","2-dimethoxyphosphinothioylsulfanyl-<I>N</I>-formyl-<I>N</I>-methylacetamide","2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide","2-dimethoxyphosphinothioylsulfanyl-N-methanoyl-N-methyl-ethanamide","2-(dimethoxythiophosphorylthio)-N-formyl-N-methyl-acetamide","InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(1310-2)11-3/h5H4H21-3H3","AIKKULXCBHRFOS-UHFFFAOYSA-N","C6H12NO4PS2",257.3,"CN(C=O)C(=O)CSP(=S)(OC)OC","https://pubchem.ncbi.nlm.nih.gov/compound/17345","Validation"
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"Row528",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,5,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,159.444,13.287,12,7,11,6,0,0,3,43.0195,18.655,1.55459,2,0.235702,2.89037,1.35484,1.51121,6,17.8731,13.1429,0.368856,9.03117,0.752597,12.2627,1.0219,11.9393,0.994939,14.464,1.20533,12.9389,1.07824,26,34.8148,30,2,31.258,15,168,191.593,106,125.716,6.669,12.4499,46,2.19048,12,9.53333,46,-6.1591,41.5,4.76667,1.77617,46,83,9.53333,21,46,32.3235,32.0901,42.5286,39.8149,38.9253,41.076,34.0836,3.14421,3.99162,3.99912,3.62462,3.73107,3.76434,3.68258,3.93401,0.316015,0.96565,1.9313,26.5218,11.537,1.64815,5.86181,3.18074,2.62955,1.78202,0.471405,0,0.837401,0.530123,0.37565,0.297004,0.235702,0,5.89324,3.07386,2.38961,1.73475,0.426109,0,0.841892,0.51231,0.341373,0.289125,0.213054,0,4.86181,2.56014,1.94271,1.10179,0.261891,0,1.53693,29.3244,1.62717,22.3893,12.8966,7.5974,3.58109,3.2037,3.88672,36,23,3.28571,0.612245,2.40816,9,29,8,0.557143,0.304762,0.0595238,0,1,2,0.802101,1.44882,1.88417,4.25118,39.5676,195.555,2.52164,2.77612,1.84237,2.78622,1.97022,1.30747,14.5536,0.96551,1.27065,3.25311,1.55459,18.655,0.433641,2.03038,0.433641,2.22125,26.655,0.619603,1.36371,0.619603,3.25163,39.0195,0.907019,0.333333,0.907019,3.08496,37.0195,0.860529,0.5,0.860528,3.25163,39.0195,0.907019,0.333333,0.907019,3.25163,39.0195,0.907019,0.333333,0.907019,2.05288,0.000000000000000777156,9.49401,9.42414,12.612,10.0235,11.7737,11.5,12.1627,1.94118,1.98362,0.0857142,1.62117,0.579114,0.740854,0.349823,17.0468,16.8647,25.1383,18.4259,22.9682,22.2591,23.9755,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,6,2,0,0,0,0,0,0,8,3,0,0,0,0,0,0,28,34,1.21429,0.0676529,12.5052,7.58737,7.58737,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,6,13,26,54,110,227,443,7,12,0,40,0,156,12.2746,18.019,29.1995,13.0046,0.523588,0,0,0,8.03117,10.963,10.9606,5.46982,1.26218,0,0,0,11.6599,19.726,22.3875,13.5492,5.9824,0,0,0,13.1942,19.9102,25.7328,12.6484,2.10509,0,0,0,0.033822,0.0516079,0.874317,1.35995,0,0,0,0,0.333499,0.389132,0.679264,0.262745,0,0,0,0,0.708232,0.753293,0.843778,0.593472,0,0,0,0,-0.015098,-0.00644844,0.779766,1.20254,0,0,0,0,0.942833,1.32019,0.911868,0.856147,0,0,0,0,0.425536,0.462393,0.270466,0.401286,0,0,0,0,0.978293,1.0324,0.587471,0.861732,0,0,0,0,0.892009,1.23743,0.740968,0.567935,0,0,0,0,2,1.11111,0.25,0,0,0,0,0,0,0,0.333333,0.185185,0.0416667,0,0,0,0,0,0,0,0.560185,17.0032,17.0001,17.0001,6.23729,6.08643,5.91038,5.7626,0,22.4585,22.4547,22.4542,20.8127,20.661,20.4855,20.3392,0,3.3007,3.29389,3.29152,2.69484,2.54304,2.36988,2.22613,0,2.33046,2.32495,2.32268,1.5931,1.21215,1.11406,0.939592,0,17.1037,17.0909,17.0803,7.76771,6.69265,5.17117,4.09355,0,23.3513,22.9528,22.7419,21.6647,20.8676,19.5535,18.5341,0,4.83502,4.14089,3.69386,2.99685,2.38026,1.31795,0.355179,0,3.695,3.04008,2.67376,1.98219,1.20527,0.852739,0.093448,0,0,1,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.534734,0,2.81234,"2431-50-7","2,3,4-Trichloro-1-butene","2,3,4-Trichloro-1-butene","2,3,4-trichlorobut-1-ene","C=C(Cl)C(Cl)CCl",0.2742,17073,"234-trichlorobut-1-ene","234-trichloro-1-butene","234-trichlorobut-1-ene","234-trichlorobut-1-ene","234-tris(chloranyl)but-1-ene","234-trichlorobut-1-ene","InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H1-2H2","WZUZDBPJFHQVJC-UHFFFAOYSA-N","C4H5Cl3",159.44,"C=C(C(CCl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/17073","Validation"
"Row529",0,1,0,0,0,0,0,0,0,0,0,0,1,6,0.666667,0,0,9,14,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,130.189,5.6604,23,9,23,9,1,0,0,104.042,29.0875,1.26467,1,0.051031,5.95064,1.86207,1.93708,6,28.829,25.1111,0.428985,13.3537,0.580595,22.1765,0.964194,22.3887,0.97342,28.496,1.23896,13.3271,0.579438,32,102,26,1,122,20,478,734,422,822,9.69026,5.91608,113,3.13889,17.3357,13.3143,108,0,147.5,6.65714,3.44864,128,367,10.7032,32.0643,185,101.25,101.284,118.566,100.84,99.552,99.5714,163.822,1.70604,2.48346,2.4831,2.28809,2.4877,2.50095,2.50076,2.83756,0.901059,1.77296,6.80067,35.1745,17.8333,1.98148,6.5271,4.43185,3.29271,1.87417,1.14846,0.687087,0.725233,0.492428,0.329271,0.234272,0.164066,0.114515,5.92938,3.62533,2.38381,1.18167,0.557404,0.321975,0.65882,0.402815,0.238381,0.147709,0.0796291,0.0536625,6.5271,4.43185,3.29271,1.87417,1.14846,0.687087,1.20844,28.4994,2.30642,35.4456,14.9197,7.03416,3.85573,4.427,3.01354,101,51,5.66667,1.03704,4.5679,19,55,16,0.514815,0.217388,0.0951694,0.0435052,0.75,2,0.704428,1.97494,2.66839,4.91929,96.0622,555.88,2.50326,3.14069,0.986427,3.12799,2.62345,1.47436,12.9687,0.343479,0.545294,0.878708,1.26467,29.0875,0.279575,3.25889,0.279575,1.61432,37.1293,0.356869,2.90924,0.356869,3.20771,73.7773,0.709111,1.31585,0.709111,3.70813,85.287,0.819737,0.81543,0.819737,3.88205,89.287,0.858183,0.641517,0.858183,3.88205,89.287,0.858183,0.641517,0.858183,2.23566,1.09861,23.3903,23.3978,27.2169,37.3457,23.3003,23.0174,23.0217,0.5,0.498544,-0.236842,-2.16265,0.517442,0.572254,0.571429,46.2806,46.2971,54.6707,76.8541,46.0831,45.4626,45.4719,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,8,7,6,5,4,2,0,0,8,7,6,5,4,2,0,0,60,60,1,0,17.1238,9.26021,9.39385,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,40,86,185,403,751,9,18,6,58,40,222,11.5031,10.4295,9.55079,7.24506,5.89863,4.6331,3.3115,0.804269,12.7833,15.5766,14.4035,11.8826,10.3252,8.6753,6.51584,3.37876,23.6964,42.1393,45.9566,38.0081,31.7343,25.99,22.9984,14.7288,12.5752,15.4027,14.3058,11.8761,10.326,8.74635,6.55844,3.41438,0.772431,0.790615,0.688527,0.823347,0.995189,0.899721,0.708786,0,0.692684,0.853561,0.687484,0.721196,0.953288,0.77753,1.08057,0,0.709695,0.824724,0.67545,0.738267,0.971503,0.839359,0.91572,0,0.959378,0.978927,1.04152,0.981578,0.944653,0.95808,1.1172,0,0.0413024,0.0398141,0.0257987,0.0185312,0.0232556,0.041425,0.015443,0,0.497672,0.428562,0.44324,0.699853,0.369777,0.592629,1.15947,0,0.429987,0.322665,0.416908,0.726891,0.402806,0.77741,1.37212,0,0.55628,0.536413,0.41721,0.500652,0.312908,0.41721,0.625815,0,1,0.5,0.222222,0.125,0.08,0.0555556,0.0408163,0,0,0,0.125,0.0625,0.0277778,0.015625,0.01,0.00694444,0.00510204,0,0,0,0.252949,8.01173,8.00875,6.16717,6.1326,6.06258,5.99412,5.93188,5.85769,20.748,20.7237,20.6446,20.5802,20.5139,20.4391,20.4138,14.7078,3.48378,3.47836,2.63626,2.59247,2.53065,2.45928,2.39998,2.32637,1.22873,1.13829,1.0849,1.00638,0.930887,0.900782,0.627837,0.615371,9.10852,8.74818,7.54377,6.65419,6.30459,5.61629,5.22043,4.49833,22.2472,22.1974,21.263,20.7402,20.0194,19.2207,18.9826,14.436,5.05075,4.55659,3.93306,3.04192,2.46667,1.89285,1.60711,0.942475,3.19996,2.78559,2.17207,1.54068,0.942961,0.721332,0.524737,0.175381,1,4,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,2,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.742189,0,0.667546,"2426-08-6","GLYCIDYL N-BUTYL ETHER","Butyl glycidyl ether","2-(butoxymethyl)oxirane","CCCCOCC1CO1",0.5051,17049,"2-(butoxymethyl)oxirane","2-(butoxymethyl)oxirane","2-(butoxymethyl)oxirane","2-(butoxymethyl)oxirane","2-(butoxymethyl)oxirane","2-(butoxymethyl)oxirane","InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H2-6H21H3","YSUQLAYJZDEMOT-UHFFFAOYSA-N","C7H14O2",130.18,"CCCCOCC1CO1","https://pubchem.ncbi.nlm.nih.gov/compound/17049","Validation"
"Row533",0,0,0,0,1,0,0,0,0,0,0,6,1,6,0.5,0,6,15,16,0,0,0,0,11,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164.251,5.86609,28,12,28,12,1,0,0,134.606,32.5522,1.16258,5,0.0340207,6.76157,1.54839,1.75675,16,40.8172,30.5,0.264827,17.3423,0.619369,26.5059,0.946639,26.8016,0.957201,34.168,1.22029,19.2218,0.686493,60,120,122,9,225,25,738,1100,618,1257,11.6805,53.8981,183,2.77273,30.9833,22.4333,149.667,0,198.5,11.2167,1.67061,315,1033,11.5262,43.1095,480,148.375,148.383,152.243,148.283,147.996,148,162.354,2.60892,3.54386,3.54379,3.50556,3.54469,3.54729,3.54725,3.61327,1.27028,3.57058,7.88023,157.657,26.25,2.1875,9.35337,5.4097,5.86803,3.57037,2.73935,2.07812,0.779448,0.450809,0.326001,0.187914,0.124516,0.0903528,8.17926,4.21164,4.2706,1.96007,1.2506,0.84876,0.681605,0.35097,0.237256,0.103162,0.0568456,0.0369026,9.35337,5.4097,5.86803,3.57037,2.73935,2.07812,1.05291,33.0356,2.18258,66.5661,22.2647,9.27125,2.90767,2.08657,2.24647,98,52,4.33333,0.666667,4.83333,21,114,18,0.6125,0.317511,0.151843,0.0816406,0.666667,2,0.597494,1.45915,2.25901,5.89086,149.095,1078.03,2.35539,3.56219,1.55459,3.80351,2.23807,1.73495,21.6817,0.562398,0.785154,1.84795,1.16258,32.5522,0.241833,3.64478,0.234665,2.08903,58.4928,0.434548,2.71833,0.421669,2.93131,82.0766,0.609755,1.87605,0.591682,3.44882,96.5668,0.717404,1.35854,0.69614,3.44882,96.5668,0.717404,1.35854,0.69614,3.44882,96.5668,0.717404,1.35854,0.69614,2.36758,1.79176,25.6814,25.6828,26.3886,28.4227,25.6653,25.6147,25.6154,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,51.1128,51.1162,52.8955,57.9267,51.0718,50.9433,50.9452,0,0,32.6381,0,0,0,0,0,0,0,0,0,32.6381,0,0,0,0,0,0,0,18,19,22,23,13,10,3,0,0,44.25,70.875,109.688,81,68.3438,22.7813,0,0,132,452.438,3.42756,3.61309,23.0044,12.1654,12.4608,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,30,67,165,377,918,1581,12,24,0,96,0,450,13.7027,20.3431,20.8075,17.7355,11.1293,3.0637,0.274671,0,17.242,25.5967,30.9951,29.0019,22.0881,13.8842,4.82454,0,27.7392,47.0665,60.5369,80.5686,62.2382,48.6657,34.111,0,22.5241,33.3921,39.1093,34.9746,25.5268,15.2703,5.13282,0,1.05291,0.925759,0.805582,0.516857,0.531537,0,0,0,0.0353364,0.582338,0.301034,0.505191,1.68479,0,0,0,0.404098,0.792679,0.606576,0.717151,1.60895,0,0,0,0.780676,0.912784,0.912626,1.08295,1.2334,0,0,0,0.095704,0.0794437,0.122458,0.128997,0.0403393,0,0,0,0.523935,0.355027,0.543269,0.987407,0.446466,0,0,0,1.13025,0.756794,1.13739,1.67385,0.666865,0,0,0,0.259808,0.419618,0.597864,0.602928,0.287528,0,0,0,4.5,2,1.3125,0.791111,0.1875,0,0,0,0,0,0.409091,0.181818,0.119318,0.0719192,0.0170455,0,0,0,0,0,0.799192,8.00613,6.3204,6.21724,6.16409,6.12945,5.999,5.999,5.99869,20.9013,20.7968,20.7459,20.7092,20.579,20.5785,20.5785,20.449,3.47276,2.78884,2.68718,2.63202,2.59918,2.469,2.469,2.4681,1.25293,1.20822,1.10851,1.063,1.063,1.00946,0.862665,0.646059,8.88761,8.22955,7.96707,7.18004,7,6,6,5.94643,23.2457,22.5473,22.0226,21.6487,20.5983,20.5795,20.5795,19.5223,5.21359,4.43867,4.26474,3.57226,3.20744,2.47,2.47,2.37136,4.03984,3.17854,2.86843,2.36594,1.39985,1.33712,1.064,1.064,4,0,0,1,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,4,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.315737,0.5,3.10473,"2409-55-4","2-(TERT-BUTYL)-4-METHYLPHENOL","2-tert-Butyl-4-methylphenol","2-tert-butyl-4-methylphenol","Cc1ccc(O)c(c1)C(C)(C)C",-1.6021,17004,"2-tert-butyl-4-methyl-phenol","2-tert-butyl-4-methylphenol","2-<I>tert</I>-butyl-4-methylphenol","2-tert-butyl-4-methylphenol","2-tert-butyl-4-methyl-phenol","2-tert-butyl-4-methyl-phenol","InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(23)4/h5-712H1-4H3","IKEHOXWJQXIQAG-UHFFFAOYSA-N","C11H16O",164.24,"CC1=CC(=C(C=C1)O)C(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/17004","Validation"
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"Row570",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,7,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138.599,8.66241,16,9,16,9,1,0,1,64,20.3485,1.27178,2,0.0589256,5.66296,1.74194,1.87614,10,26.4045,19.1111,0.30932,11.5529,0.722056,15.3765,0.961029,15.4777,0.967358,19.328,1.208,15.1062,0.944138,40,81.6049,60,5,113.653,18.3333,365,551.716,303,634.556,8.77345,8.12404,86,2.38889,19.2833,14.9,66.6667,0,83.5,7.45,1.35758,166,515,5.7873,21.0524,247,58.4804,58.3743,63.119,61.8855,61.4812,62.4588,59.2804,2.29726,4.3568,4.35872,4.26308,4.29026,4.29876,4.27788,4.34209,0.403645,0.717932,2.1696,23.4638,17.679,1.96433,6.69023,4.34254,3.43007,2.8135,1.99955,1.20977,0.743359,0.482504,0.311824,0.216423,0.153812,0.100814,5.72775,3.09122,2.13284,1.46934,0.853524,0.417372,0.636417,0.343469,0.193894,0.113026,0.0656557,0.034781,6.3569,4.15008,3.18287,2.56014,1.79739,1.12238,1.03041,29.2306,2.03084,40.3139,14.9197,6.36801,2.69327,1.3301,1.90564,67,35,3.88889,0.592593,2.79012,14,46,12,0.548677,0.332997,0.158791,0.0630263,0.666667,2,0.704428,1.53049,2.07515,5.01744,74.7053,431.5,3.16992,3.14627,1.65774,3.70242,2.14778,1.52164,12.5418,0.517505,0.711014,1.6833,1.27178,20.3485,0.317946,2.72822,0.294263,1.92118,30.7389,0.480295,2.07882,0.444519,3.25,52,0.8125,0.75,0.751979,3.75,60,0.9375,0.25,0.867668,3.875,62,0.96875,0.125,0.896591,3.875,62,0.96875,0.125,0.896591,2.22158,1.79176,13.3712,13.3474,14.4878,13.5537,14.1784,14.0788,14.3212,0.647059,0.661208,0.0285714,0.540389,0.193038,0.246951,0.116608,26.0954,26.0336,28.9469,26.5671,28.1638,27.9106,28.5258,0,0,21.6571,0,0,0,0,0,0,0,0,0,21.6571,0,0,0,0,0,0,0,11,13,13,12,6,3,1,0,0,36.75,55.875,79.3125,50.625,37.9688,15.1875,0,0,77,319.219,4.1457,2.73113,17.5489,9.1771,9.55132,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,44,98,217,483,880,9,18,0,62,0,264,11.5391,15.9174,17.2289,10.7586,2.44971,0.286979,0.0140857,0,11.5529,15.526,15.8471,11.2762,5.58331,1.67369,0.247412,0,15.8745,23.7532,28.7568,24.1634,16.5807,7.17887,1.74928,0,19.621,26.6218,27.8606,19.6018,8.48275,2.07168,0.263222,0,0.572043,0.650482,0.781588,0.892524,0.448781,0,0,0,0.551993,0.30745,0.603025,1.19725,1.97116,0,0,0,0.776314,0.675574,0.869633,1.23848,1.71862,0,0,0,0.260173,0.335189,0.496794,0.6781,0.242486,0,0,0,0.534284,0.838835,1.31864,1.67731,0.00868726,0,0,0,0.129552,0.250658,0.248011,0.32017,0.28671,0,0,0,0.371562,0.70377,0.670358,0.83412,0.811083,0,0,0,0.253913,0.415493,0.685564,0.914085,0,0,0,0,1.5,1.11111,0.5,0.262222,0.0625,0,0,0,0,0,0.1875,0.138889,0.0625,0.0327778,0.0078125,0,0,0,0,0,0.429479,17.0011,6.31621,6.22468,6.14773,6.13193,5.86614,5.84973,5.77342,22.4559,20.8946,20.8042,20.7259,20.7108,20.4452,20.428,20.3529,3.2959,2.78253,2.69463,2.6141,2.59996,2.33527,2.3167,2.24339,1.69525,1.60664,1.52662,1.51234,1.24736,1.22909,1.15539,1.06969,17.0924,8.54908,7.73205,7.20034,6.94431,5.03859,4.75419,4.26795,23.3984,22.6497,22.3116,21.6533,21.3823,19.6008,19.2677,18.8475,5.14128,4.20205,4.07554,3.49243,2.94375,1.4823,1.11313,0.737949,4.06169,3.11405,3.02864,2.40918,1.91391,1.23448,0.395647,0.350051,0,0,0,0,0,0,0,4,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.848216,0.666667,3.70451,"2039-87-4","O-CHLOROSTYRENE","2-Chlorostyrene","1-chloro-2-ethenylbenzene","C=Cc1ccccc1Cl",-0.0173,14906,"1-chloro-2-vinyl-benzene","1-chloro-2-ethenylbenzene","1-chloro-2-ethenylbenzene","1-chloro-2-ethenylbenzene","1-chloranyl-2-ethenyl-benzene","1-chloro-2-vinyl-benzene","InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H1H2","ISRGONDNXBCDBM-UHFFFAOYSA-N","C8H7Cl",138.59,"C=CC1=CC=CC=C1Cl","https://pubchem.ncbi.nlm.nih.gov/compound/14906","Validation"
"Row572",0,0,0,0,1,0,0,0,0,0,0,7,1,8,0.533333,1,6,19,15,0,0,0,0,11,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,225.313,7.51042,30,15,30,15,1,0,0,147.207,48.5496,1.61832,5,0.0113402,8.9588,1.63636,1.81712,21,58.5462,50.6667,0.283643,19.6504,0.655014,29.149,0.971634,29.5587,0.98529,37.2,1.24,22.4098,0.746992,70,190.024,126,8,319.063,32.5,1491,2399.49,1313,3111.67,15.0941,96.8762,380,3.61905,41.7099,28.496,319,0,538.5,14.248,2.62454,562,2046,16.404,75.3571,905,263.003,263.075,331.804,285.635,280.698,283.399,404.436,2.45065,2.74883,2.74866,2.57338,2.68876,2.70147,2.69297,2.93513,2.08164,4.03825,12.2725,51.2247,33.9815,2.26543,11.4223,7.07892,6.11322,4.77607,3.79111,2.12644,0.761486,0.471928,0.305661,0.199003,0.135397,0.0759443,10.1959,5.85419,4.04633,3.10484,2.21131,0.861805,0.679729,0.390279,0.202317,0.129368,0.0789755,0.0307788,11.1866,6.70713,5.82001,4.35069,3.45871,1.97157,1.17084,50.0018,2.57957,88.7151,31.0936,12.2394,5.30706,3.06023,4.33035,197,103,6.86667,1.09333,9.51111,37,205,36,0.568333,0.338844,0.168587,0.0734771,0.8,2,0.520919,2.28925,2.8678,6.50382,301.119,2471.45,3.50689,3.87444,1.93291,4.2984,2.76552,1.85972,29.0153,0.422765,0.631709,1.2364,1.61832,48.5496,0.329806,3.28857,0.3181,2.4098,72.2941,0.491106,2.49709,0.473675,3.80624,114.187,0.775693,1.10065,0.74816,3.80624,114.187,0.775693,1.10065,0.74816,3.80624,114.187,0.775693,1.10065,0.74816,3.80624,114.187,0.775693,1.10065,0.74816,2.35039,1.79176,36.5926,36.6031,46.5991,56.7973,40.0123,39.2893,39.7224,1.26786,1.26641,-0.278061,-2.189,0.690254,0.80068,0.732506,72.2757,72.2991,93.4763,116.2,79.3343,77.7779,78.7123,0,0,43.5087,0,0,0,0,0,0,0,0,0,43.5087,0,0,0,0,0,0,0,20,24,28,28,29,22,18,6,0,53.25,86.125,127.313,147.938,124.313,128.25,32.0625,0,205,766.75,3.74024,6.334,29.0988,15.1362,15.3373,0,0,7,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,35,79,186,425,1007,1762,15,30,0,110,0,486,20.9402,27.9414,31.9868,26.1044,18.9152,15.3793,13.0597,6.94456,19.2251,26.1556,29.8982,30.081,26.0555,20.0748,13.5182,10.1505,30.9313,51.3092,53.8075,64.0038,61.8557,65.8684,38.8979,26.753,29.4171,41.2174,46.0897,43.4753,32.1449,25.8343,17.3878,13.2732,0.389397,0.559493,0.472394,0.151955,-0.0785804,0.0548231,-0.609412,0.173857,0.0951628,0.169352,0.0557324,0.937238,0.204913,0.414221,1.13765,0.641525,0.398743,0.441743,0.475688,0.975377,0.537756,0.43184,1.30259,0.739692,0.593534,0.56223,0.741881,0.602236,0.63754,0.697602,1.20276,1.27757,0.626768,0.530057,0.826368,0.318687,0.379742,0.545767,1.15147,1.18503,0.454823,0.503882,0.877389,0.628752,0.630779,1.39556,0.599194,1.6807,0.870426,0.873799,1.59858,0.794239,1.27363,1.67811,1.1788,2.23603,1.33397,0.65887,1.46387,0.916974,1.81764,1.52081,4.5429,3.0443,4,1.77778,1.5,0.764444,0.458333,0.263673,0.0902778,0.0246914,0,0,0.285714,0.126984,0.107143,0.0546032,0.0327381,0.0188338,0.00644841,0.00176367,0,0,0.634228,16.0022,8.02886,8.00304,7.02111,6.31692,6.18361,6.15725,6.0005,24.4347,20.8973,20.7631,20.7389,20.5919,20.5812,20.5793,20.5785,3.51598,3.46728,2.97044,2.80857,2.71846,2.65361,2.61056,2.47025,1.12968,1.07498,1.05756,1.02288,0.99924,0.639215,0.413638,-0.0178312,16.1991,9.28638,8.67509,8.16499,7.69849,7.58114,7.03227,6,24.9397,23.1091,22.1606,21.9179,21.2648,20.7076,20.5795,20.5795,5.30069,4.99556,4.30977,4.05114,3.68032,3.61743,3.10226,2.47,4.25012,3.6002,3.04225,2.90762,2.5818,1.57343,1.45816,1.24372,4,0,0,0,0,0,0,2,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,2,2,0,0,0,0,0,1,2,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4.24793,-0.716263,0.4,3.18979,"2032-65-7","METHIOCARB","Methiocarb","3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate","CNC(=O)Oc1cc(C)c(SC)c(C)c1",-6.5686,16248,"(35-dimethyl-4-methylsulfanyl-phenyl) N-methylcarbamate","N-methylcarbamic acid [35-dimethyl-4-(methylthio)phenyl] ester","(35-dimethyl-4-methylsulfanylphenyl) <I>N</I>-methylcarbamate","(35-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate","(35-dimethyl-4-methylsulfanyl-phenyl) N-methylcarbamate","N-methylcarbamic acid [35-dimethyl-4-(methylthio)phenyl] ester","InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H1-4H3(H1213)","YFBPRJGDJKVWAH-UHFFFAOYSA-N","C11H15NO2S",225.31,"CC1=CC(=CC(=C1SC)C)OC(=O)NC","https://pubchem.ncbi.nlm.nih.gov/compound/16248","Validation"
"Row575",0,0,0,0,0,0,0,0,0,0,0,1,0,12,0.923077,1,0,14,23,0,0,0,0,11,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,217.377,5.87506,37,14,36,13,0,0,0,192.75,50.6541,1.36903,4,0.0277778,7.16704,1.5,1.66851,15,53.4408,46.5714,0.294866,21.7494,0.587821,35.0392,0.947006,35.2672,0.953168,45.208,1.22184,22.8947,0.618777,58,112.024,90,4,146.132,29.5,1180,1480.49,953,1409.33,14.2558,181.956,326,3.58242,35.6881,24.219,326,-20.9844,441.5,12.1095,2.35017,326,883,24.219,91,326,264.902,264.932,329.12,297.223,294.201,296.06,290.307,4.0753,2.28301,2.28287,2.0822,2.2001,2.21088,2.20431,2.35438,1.78527,4.83479,11.6499,124.016,28.4815,2.03439,11.1378,6.46843,5.78514,3.09706,2.46288,1.68592,0.795559,0.497572,0.361571,0.206471,0.144875,0.10537,10.8562,6.37159,5.60686,2.49091,1.89851,1.3264,0.775445,0.490122,0.350429,0.16606,0.111677,0.0829001,10.9021,6.16568,5.30759,2.73795,2.16838,1.43369,1.47037,44.5041,2.4251,71.0541,34.9384,13.987,7.30124,7.02864,7.29447,142,81,5.78571,0.959184,8.65306,30,232,34,0.547959,0.264131,0.148142,0.0874384,0.75,2,0.543908,1.92417,2.71202,6.32793,246.794,2062.9,2.95021,3.77407,1.8092,3.82106,2.58041,1.82939,47.6384,0.77725,1.14809,2.32775,1.36903,50.6541,0.262797,3.84042,0.262797,1.90117,70.3433,0.364946,3.30828,0.364946,2.97693,110.146,0.571448,2.23252,0.571448,3.2696,120.975,0.627629,1.93985,0.627629,3.2696,120.975,0.627629,1.93985,0.627629,3.2696,120.975,0.627629,1.93985,0.627629,2.22158,0.00000000000000666134,39.6809,39.685,48.9236,43.2185,44.5395,44.0685,44.4148,1.01786,1.01714,-0.15964,-1.10768,0.431533,0.514552,0.446792,78.6973,78.7073,98.0069,87.9459,88.6475,87.6225,88.3828,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,15,17,16,10,4,0,0,0,18,20,20,10,4,0,0,0,105,118,1.12381,0.146581,26.1626,14.3242,14.3242,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,29,60,136,291,659,1202,14,26,0,90,0,356,19.0997,26.4562,24.7133,25.6853,28.8597,16.9477,8.56113,2.47895,20.4523,28.6175,32.5878,32.7466,33.7663,33.3643,25.7532,16.6059,35.6235,65.3436,81.0492,96.484,72.5817,96.5971,77.1215,80.1717,25.7792,36.037,40.5712,41.0013,42.0209,40.1089,26.5498,17.3931,0.350171,0.0616403,0.176051,0.376743,0.51624,0.283499,0.283499,0,0.424286,0.695106,0.163734,0.507391,0.514889,1.55948,2.12048,0,0.612893,0.798318,0.338466,0.688901,0.739446,1.50015,1.85606,0,0.715324,0.86743,0.751548,0.711008,1.00691,0.662294,0.725852,0,0.659578,0.626738,0.50738,0.516851,0.829534,0.0134168,0,0,0.390466,0.26649,0.938293,0.605883,0.878007,0.164532,0,0,0.674169,0.484183,1.24008,0.996118,1.50016,0.357794,0,0,1.94107,3.04325,2.14961,1.31976,2.27794,0,0,0,4,1.33333,1,0.8,0.444444,0.163265,0,0,0,0,0.307692,0.102564,0.0769231,0.0615385,0.034188,0.0125589,0,0,0,0,0.595465,16.002,8.02193,7.029,6.18633,6.1822,6.1093,5.999,5.999,24.4342,20.7701,20.7617,20.688,20.5874,20.5803,20.5785,20.5785,3.5041,2.98813,2.73357,2.6522,2.65166,2.55361,2.469,2.469,1.063,1.063,1.063,0.951558,0.883245,0.879798,0.415179,-0.0250203,16.2006,8.92444,8.21999,7.73205,7.37118,6.9478,6,6,24.9203,22.3732,22.3116,21.4913,20.9947,20.6185,20.5795,20.5795,5.07312,4.4106,4.20205,3.87618,3.59859,2.71721,2.47,2.47,3.97502,2.98696,2.79605,2.41372,1.74691,1.55244,1.50777,1.064,5,3,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,2,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3.80735,-0.765697,0,2.56613,"2008-41-5","BUTYLATE","Butylate","S-ethyl bis(2-methylpropyl)carbamothioate","CCSC(=O)N(CC(C)C)CC(C)C",-1.8861,16181,"S-ethyl NN-diisobutylcarbamothioate","NN-bis(2-methylpropyl)carbamothioic acid S-ethyl ester","<I>S</I>-ethyl <I>N</I><I>N</I>-bis(2-methylpropyl)carbamothioate","S-ethyl NN-bis(2-methylpropyl)carbamothioate","S-ethyl NN-bis(2-methylpropyl)carbamothioate","NN-diisobutylthiocarbamic acid S-ethyl ester","InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H6-8H21-5H3","BMTAFVWTTFSTOG-UHFFFAOYSA-N","C11H23NOS",217.37,"CCSC(=O)N(CC(C)C)CC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/16181","Validation"
"Row576",0,0,0,0,1,0,0,0,0,0,0,7,1,6,0.461538,1,6,17,6,0,0,0,0,8,0,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,221.042,11.6338,19,13,19,13,1,0,2,80.7106,34.446,1.81295,4,0.0196419,7.86019,1.65957,1.83057,15,47.9785,40.9231,0.311409,14.4364,0.759812,19.8275,1.04355,19.9838,1.05178,24.104,1.26863,18.3008,0.963197,60,193.21,98,7,276.306,29.6667,1065,2056.88,939,3136.31,13.3077,43.1856,266,3.41026,33.0619,23.4103,225.333,0,361.5,11.7052,2.83038,408,1492,12.907,54.9921,640,184.659,184.401,232.963,194.295,190.52,193.556,314.105,2.2539,2.92248,2.92393,2.7125,2.86706,2.88318,2.86478,3.17702,2.59662,3.24729,14.7553,58.0965,33.358,2.566,9.84494,6.09222,5.62678,3.72396,2.70435,2.00735,0.757303,0.468633,0.330987,0.206886,0.135218,0.0872762,7.97065,4.14601,3.10079,1.77554,1.1948,0.646473,0.613127,0.318924,0.1824,0.0986411,0.0597401,0.0281075,9.17827,5.70732,5.10743,3.31346,2.30583,1.76841,0.956772,44.9671,2.45494,69.6252,31.3508,10.4703,4.57689,3.32066,3.68627,155,81,6.23077,1.05325,7.14793,29,155,26,0.573443,0.290075,0.136664,0.0805257,1,2,0.569298,2.19969,2.77856,6.06715,216.727,1613.86,3.2389,3.66988,1.98777,4.13655,2.68007,1.76438,23.0041,0.407642,0.612925,1.17084,1.81295,34.446,0.426783,2.43498,0.400778,2.86032,54.3461,0.673345,1.38761,0.632316,3.78714,71.9557,0.891527,0.460784,0.837204,4.14266,78.7106,0.97522,0.105263,0.915797,4.14266,78.7106,0.97522,0.105263,0.915797,4.14266,78.7106,0.97522,0.105263,0.915797,2.28099,1.79176,29.4724,29.4313,37.3763,50.8641,31.0828,30.4609,30.9871,2.04412,2.07023,-0.29812,-2.86231,1.16224,1.35228,1.09036,56.9006,56.7924,75.0506,104.59,61.0034,59.5695,60.8838,0,0,36.627,0,0,0,0,0,0,0,0,0,36.627,0,0,0,0,0,0,0,17,18,20,23,19,11,11,5,2,42.25,64.875,104.438,92.25,59.9063,73.4063,53.1563,22.7813,152,572.563,3.76686,4.74204,25.2438,13.1451,13.36,0,0,0,0,0,0,0,0,6,0,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,13,30,65,149,330,756,1356,13,26,0,94,0,398,18.7629,28.2271,30.1273,27.0867,16.6472,17.8986,6.9809,7.96147,14.0509,19.2404,19.5433,15.3134,12.0657,9.61749,5.50426,2.15862,21.2453,33.1898,40.7759,30.4694,25.6228,23.3816,15.8407,6.40487,22.2457,31.3086,32.0701,27.0302,17.9167,12.6424,8.40662,3.03287,0.255534,0.382669,0.359466,0.605362,-0.119357,-0.567531,0.117447,-1.61626,0.0993261,0.460402,0.425925,0.573805,0.201029,0.786752,-0.0833949,0.349848,0.551087,0.631407,0.648913,0.980949,0.460303,0.500316,0.247808,0.226189,0.0318868,0.106055,0.177805,0.660588,0.157105,0.422301,0.0452164,1.24153,0.666151,0.926193,1.24081,1.06027,0.823698,1.13878,1.45931,2.6661,0.598069,0.696902,0.475098,0.325287,0.588331,0.673892,0.113297,0.256695,1.0788,0.872378,0.623262,0.842595,1.05247,0.655718,0.836199,0.624085,0.559739,0.62786,0.934761,0.918078,1.33848,2.45077,1.3967,5.77786,3.5,1.55556,0.6875,0.613333,0.368056,0.121633,0.118056,0,0,0,0.291667,0.12963,0.0572917,0.0511111,0.0306713,0.0101361,0.00983796,0,0,0,0.580344,17.0021,17.0001,8.02888,8.00981,7.99915,6.30153,6.14774,6.14587,22.457,22.4547,20.8801,20.7265,20.7245,20.6851,20.4851,20.4287,3.51567,3.48007,3.45917,3.29773,3.29387,2.76228,2.61446,2.60648,1.46666,1.23406,1.22863,1.08616,1.05983,0.651289,0.626085,0.411579,17.0936,17.0913,9.16782,8.88197,8.17814,8,7.20091,7.03416,23.4581,23.0071,22.3934,21.8727,21.5984,21.4478,19.9482,19.3254,5.26163,4.96957,4.49689,4.12834,3.71421,3.46,3.04693,2.88073,4.0969,3.31456,3.1325,2.88997,2.11727,2.03176,1.48906,1.32564,0,1,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,3,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.0442323,0.461538,2.35433,"2008-39-1","2,4-D, DIMETHYLAMINE SALT","2,4-D, Dimethylamine salt","C10H13Cl2NO3","CNC.OC(=O)COc1ccc(Cl)cc1Cl",-9,16180,"2-(24-dichlorophenoxy)acetic acid;N-methylmethanamine","2-(24-dichlorophenoxy)acetic acid;N-methylmethanamine","2-(24-dichlorophenoxy)acetic acid;<I>N</I>-methylmethanamine","2-(24-dichlorophenoxy)acetic acid;N-methylmethanamine","2-[24-bis(chloranyl)phenoxy]ethanoic acid;N-methylmethanamine","2-(24-dichlorophenoxy)acetic acid;dimethylamine","InChI=1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H4H2(H1112);3H1-2H3","IUQJDHJVPLLKFL-UHFFFAOYSA-N","C10H13Cl2NO3",266.12,"CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/16180","Validation"
"Row578",0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,7,15,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,179.102,7.78706,23,8,22,7,0,0,1,104.042,25.7871,1.12118,1,0.144338,3.8712,1.5,1.62239,5,23.6939,19.75,0.430798,13.5645,0.589763,21.5294,0.936061,21.5547,0.937159,27.712,1.20487,15.2735,0.664065,28,27.0672,28,1,24.0947,15.75,288,270.03,211,182.111,8.37019,12.8452,79,2.82143,14.1,10.8619,79,-9.16273,92.5,5.43095,2.99909,79,185,10.8619,28,79,73.6143,73.4771,78.473,78.0997,77.924,78.4307,74.7954,2.71584,2.40582,2.40804,2.31642,2.32422,2.32782,2.31731,2.38609,0.295173,0.391271,1.35029,35.3957,12.3981,1.54977,6.40578,3.77006,2.88963,1.38503,0.802586,0.433013,0.800722,0.538579,0.412804,0.277006,0.200646,0.144338,7.36974,4.3266,3.83971,1.6633,0.999354,0.572149,0.921217,0.618086,0.54853,0.33266,0.249838,0.190716,5.90578,3.48138,2.39683,1.24069,0.700524,0.360844,1.85426,30.9919,1.90945,25.922,14,8.48052,5.6142,7.66298,5.95142,65,39,4.875,0.90625,3.75,15,38,12,0.502083,0.211512,0.0867898,0.043006,1,2,0.75,1.90564,2.46209,4.58703,68.9384,362.376,2.25,2.96907,1.40564,2.89629,2.43336,1.38845,18.7517,0.680256,1.03795,1.81211,1.12118,25.7871,0.247853,3.40238,0.251417,1.54081,35.4386,0.340618,2.98275,0.345516,2.71879,62.5321,0.601028,1.80477,0.609672,3.58835,82.5321,0.793259,0.935208,0.804666,3.76227,86.5321,0.831705,0.761295,0.843665,3.76227,86.5321,0.831705,0.761295,0.843665,1.94986,0.00000000000000222045,19.0909,19.0576,20.3374,19.3825,20.2377,20.1909,20.3261,0.828571,0.84968,0.0810811,0.646864,0.138514,0.165541,0.0875912,37.8767,37.8677,40.5938,38.1182,40.3368,40.2163,40.5646,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,5,4,3,2,0,0,0,0,5,4,3,2,0,0,0,0,36,36,1,0,14.666,8.41185,8.41185,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,14,26,52,98,196,401,8,14,0,42,0,140,13.9113,20.9478,15.3682,12.3506,10.9868,9.62292,2.24177,0.0633856,12.5645,17.7091,17.7865,13.8961,10.9944,8.09266,4.5835,1.11336,21.2267,39.7093,50.5586,41.5808,33.3413,25.1019,16.8454,7.87177,14.2735,21.7137,22.6138,16.9491,13.9716,10.994,6.44313,1.1845,0.292605,0.42073,0.343855,0.388699,0.463438,0.612917,0,0,0.762795,0.759382,0.846334,0.828585,0.725233,1.10322,0,0,0.868961,0.929316,0.950118,0.947401,0.910923,1.22873,0,0,0.126665,0.243624,0.177874,0.208223,0.258319,0.417803,0,0,1.28311,2.45013,1.74191,2.17739,2.90452,4.22068,0,0,0.113569,0.172053,0.115718,0.144647,0.280725,0.312891,0,0,0.287809,0.607234,0.377114,0.471393,0.831387,1.18253,0,0,0.960616,1.92123,1.34486,1.68108,2.24144,3.36216,0,0,1.5,0.444445,0.25,0.16,0.111111,0,0,0,0,0,0.214286,0.0634921,0.0357143,0.0228571,0.015873,0,0,0,0,0,0.352222,35.0004,6.1913,6.14615,6.08144,5.999,5.91694,5.85165,5.81311,26.5238,20.7706,20.7252,20.6608,20.5785,20.4963,20.4308,20.3924,2.98588,2.65685,2.60807,2.54788,2.469,2.38475,2.31717,2.2804,3.01924,1.25437,1.2086,1.14474,1.063,0.980322,0.914337,0.876377,35.0345,7.8433,7.40519,6.7609,6,5.23047,4.57755,4.14808,26.6947,22.4023,21.9408,21.3197,20.5795,19.7963,19.1312,18.7138,4.46863,4.0751,3.38532,2.73906,2.47,1.62914,0.935829,0.546908,3.6116,2.81123,2.24666,1.71782,1.064,0.824829,0.423093,0.257616,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.828095,0,3.45133,"1974-04-5","2-BROMOHEPTANE",,,"CCCCCC(C)Br",0.3583,16090,"2-bromoheptane","2-bromoheptane","2-bromoheptane","2-bromoheptane","2-bromanylheptane","2-bromoheptane","InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H3-6H21-2H3","HLAUCEOFCOXKNF-UHFFFAOYSA-N","C7H15Br",179.1,"CCCCCC(C)Br","https://pubchem.ncbi.nlm.nih.gov/compound/16090","Validation"
"Row582",0,0,0,0,1,0,0,0,0,0,0,7,1,13,0.65,1,6,24,18,0,0,0,0,14,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,321.204,8.45275,38,20,38,20,1,0,2,199.421,61.0596,1.60683,4,0.00173611,12.7122,1.76471,1.88818,23,93.0164,107.1,0.341315,25.3719,0.667681,37.8667,0.996491,38.1619,1.00426,47.392,1.24716,29.2782,0.770479,88,261.21,128,7,348.306,44.6667,4236,6613.65,3998,9196.2,20.9524,131.662,1071,5.63684,58.302,37.2387,996.5,0,2370.5,18.6193,5.94551,1325,6826,26.3777,158.134,2054,837.767,837.629,1055.36,849.957,833.478,838.519,1551.61,2.00362,1.55746,1.5579,1.43198,1.53841,1.5476,1.54087,1.74616,2.0095,4.50213,20.3449,236.959,43.858,2.1929,14.7947,9.63023,7.89455,5.68988,4.07301,2.90528,0.739734,0.481511,0.32894,0.218842,0.145464,0.0937189,12.8755,7.19966,4.89345,2.90287,1.79655,0.985572,0.643774,0.359983,0.203894,0.111649,0.0641624,0.0317927,14.128,9.24533,7.37519,5.27939,3.67448,2.66634,1.07995,67.5261,3.36634,120.897,48.1739,17.4023,10.1318,7.65929,8.81581,455,231,11.55,1.895,18.92,79,562,88,0.543571,0.288005,0.136788,0.0722364,0.875,2,0.432193,2.94644,3.6464,7.28079,692.816,7797.73,3.78418,4.28786,1.78548,4.7297,3.48006,1.99745,50.2075,0.305212,0.502652,0.770656,1.60683,61.0596,0.306184,3.6411,0.297985,2.35113,89.343,0.448012,2.89679,0.436015,4.0503,153.911,0.771791,1.19763,0.751125,4.50412,171.157,0.858267,0.743807,0.835285,4.62925,175.911,0.88211,0.618678,0.85849,4.80701,182.666,0.915982,0.440918,0.891455,2.28385,1.79176,87.7399,87.7245,109.995,160.609,89.0726,87.385,87.9399,2.29412,2.3195,-0.416542,-3.94363,1.42096,1.63841,1.37607,173.186,173.129,220.408,325.161,176.724,173.132,174.504,0,0,66.0122,0,0,0,0,0,0,0,0,0,66.0122,0,0,0,0,0,0,0,24,26,28,31,28,22,23,20,17,51.25,73.875,113.438,103.25,75.9063,95.1563,90.7813,72.5938,320,1037.41,3.24189,8.0891,39.2333,20.1107,20.203,0,0,0,0,0,0,0,0,20,0,0,0,56,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,20,44,94,208,453,1010,1849,20,40,0,136,0,544,27.7382,38.293,41.4263,38.7613,28.4736,30.0153,22.8663,24.9324,24.5162,33.5104,34.8917,30.8087,27.0793,24.4199,22.8171,21.5004,40.2955,71.2134,85.9268,72.6686,73.6091,62.789,55.6055,54.7003,32.6076,45.587,47.6811,42.3744,32.806,28.4289,28.1845,26.5013,0.468803,0.600815,0.577182,0.677486,0.182538,-0.0165219,0.27589,0.00827694,0.596431,0.458347,0.577064,0.587138,0.423152,0.513617,0.512146,0.443645,0.662995,0.557758,0.659293,0.626644,0.489765,0.56389,0.631661,0.620218,0.339264,0.434196,0.524171,0.806528,0.44354,0.58077,0.427455,0.642961,0.534574,0.811409,1.00047,0.764821,0.539223,0.684039,0.70195,0.890383,0.462179,0.530392,0.336283,0.541136,0.608368,0.614127,0.71726,0.733495,0.509151,0.591518,0.398018,0.572603,0.717225,0.69956,0.95919,1.08219,0.552602,0.662506,0.893003,0.89984,1.06572,1.69746,0.996382,1.90819,3.5,1.77778,0.8125,0.693333,0.423611,0.203265,0.196181,0.106828,0.065625,0.053668,0.184211,0.0935673,0.0427632,0.0364912,0.0222953,0.0106982,0.0103253,0.00562252,0.00345395,0.00282463,0.412252,17.0021,17.0001,8.02921,8.01086,8.0088,8.00294,6.30174,6.16694,22.4571,22.4547,20.8804,20.7476,20.7265,20.7245,20.6862,20.6796,3.5161,3.48132,3.47879,3.46684,3.29773,3.29387,2.76244,2.63611,1.05974,1.01252,0.985515,0.901146,0.632564,0.62543,0.615331,0.411831,17.0936,17.0913,9.2458,8.92308,8.81301,8.2871,8.17449,7.54433,23.4581,23.0071,22.3934,22.2209,21.9036,21.7022,21.5981,21.4475,5.26734,5.06284,4.67756,4.50843,4.14902,4.05847,3.84116,3.70605,4.09693,3.32138,3.19385,2.90429,2.84172,2.50049,2.12296,2.0321,1,6,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,4,1,2,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,3,0,0,0,0,1,0,2,0,1,0,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.688782,0.3,3.15991,"1929-73-3","2,4-D, BUTOXYETHYL ESTER","2,4-D-Butotyl","2-butoxyethyl (2,4-dichlorophenoxy)acetate","CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl",-5.3468,16002,"2-butoxyethyl 2-(24-dichlorophenoxy)acetate","2-(24-dichlorophenoxy)acetic acid 2-butoxyethyl ester","2-butoxyethyl 2-(24-dichlorophenoxy)acetate","2-butoxyethyl 2-(24-dichlorophenoxy)acetate","2-butoxyethyl 2-[24-bis(chloranyl)phenoxy]ethanoate","2-(24-dichlorophenoxy)acetic acid 2-butoxyethyl ester","InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-59H2-36-810H21H3","ZMWGIGHRZQTQRE-UHFFFAOYSA-N","C14H18Cl2O4",321.2,"CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/16002","Validation"
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"Row586",0,0,0,0,1,0,0,0,0,0,0,7,1,6,0.461538,1,6,17,3,0,0,0,0,6,2,2,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,241.462,15.0914,16,13,16,13,1,0,3,64,34.9804,2.18628,6,0.0261891,7.28482,1.52941,1.75132,21,45.9059,34.7692,0.254803,13.2733,0.829578,17.4,1.0875,17.502,1.09388,20.432,1.277,16.4652,1.02908,64,192.815,126,9,312.959,30,895,1732.93,751,2524.48,12.6013,96.5609,226,2.89744,35.1833,24.9619,182,0,254,12.481,1.50209,386,1272,12.3698,50.1524,599,146.712,146.251,183.339,161.537,159.369,162.793,190.878,2.70075,3.74948,3.75225,3.43712,3.65222,3.66861,3.64624,3.93724,2.61633,3.77715,19.1114,81.1168,34.037,2.61823,10.1712,5.94726,5.69821,4.73186,3.12483,2.13842,0.782401,0.457482,0.299906,0.197161,0.120186,0.0763721,8.28171,4.11446,3.21195,2.40994,1.26207,0.694724,0.637054,0.316497,0.16905,0.100414,0.0485413,0.0248116,9.17121,5.36991,5.00657,3.83215,2.53291,1.71047,0.949491,47.0615,2.24993,75.9422,25.8411,10.6897,3.77397,1.92363,3.10328,119,63,4.84615,0.650888,6.05917,26,114,18,0.60815,0.371534,0.168159,0.082705,0.5,2,0.569298,1.54858,2.36671,6.13102,184.603,1385.61,3.54659,3.67537,1.61433,4.04077,2.35682,1.78896,22.647,0.515537,0.723701,1.67715,2.18628,34.9804,0.54657,1.81372,0.505857,2.60846,41.7353,0.652115,1.39154,0.60354,3.75,60,0.9375,0.25,0.867668,3.875,62,0.96875,0.125,0.896591,3.875,62,0.96875,0.125,0.896591,3.75,60,0.9375,0.25,0.867668,2.39876,1.79176,23.3439,23.272,29.4549,31.2418,25.7834,25.4082,26.0105,2.72689,2.7671,-0.344677,-1.55492,1.41892,1.6271,1.29259,44.4374,44.2735,59.2545,64.0385,50.5957,49.6256,51.2511,0,0,34.181,0,0,0,0,0,0,0,0,0,34.181,0,0,0,0,0,0,0,19,24,26,28,22,12,2,0,0,57.75,91.125,143.438,146.813,106.313,22.7813,0,0,159,631.719,3.97307,5.33013,24.9149,13.1546,13.4369,4,16,0,0,0,16,0,0,0,0,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,13,32,75,181,431,1037,1782,13,26,0,102,0,482,20.325,33.7283,51.0393,42.1869,26.5727,8.74011,0.261794,0,12.7606,18.1903,20.7486,16.6913,9.44458,3.5671,0.631088,0,18.873,27.5903,34.3739,32.3206,22.6221,12.2472,2.9912,0,23.1082,34.3019,43.1349,33.2002,17.2718,4.69847,1.05255,0,0.0269051,-0.0668676,-0.144588,0.0663295,0.286169,-1.06369,0,0,-0.0791607,-0.0473414,0.0253292,0.0281207,0.891846,0.361018,0,0,0.449025,0.418456,0.6643,0.585925,0.462541,0.243303,0,0,-0.111328,-0.152208,0.0558965,0.151182,0.501127,0.285115,0,0,0.756145,0.994459,1.23313,1.29926,0.939709,2.06257,0,0,0.29809,0.445838,0.504577,0.698706,1.04379,0.624539,0,0,0.687607,0.855465,1.19017,1.45725,1.07796,0.695213,0,0,0.704707,1.02667,1.50724,1.23631,1.0683,2.91008,0,0,3.5,2.44445,1.4375,1.11556,0.236111,0,0,0,0,0,0.291667,0.203704,0.119792,0.092963,0.0196759,0,0,0,0,0,0.727801,17.0032,17.0001,17.0001,8.02864,7.99917,7.04453,7.01243,6.2491,22.4585,22.4548,22.4542,20.8437,20.7414,20.6341,20.5328,20.41,3.51531,3.45918,3.30205,3.29474,3.29182,3.01788,2.95944,2.68162,1.45837,1.36286,1.21359,1.12448,0.651013,0.411901,-0.00788341,-0.0312999,17.1028,17.0924,17.0822,9.17569,8.65453,8,7.94955,7.20022,23.478,23.1059,22.7814,22.1405,21.7256,20.933,20.396,19.0237,5.41937,4.89624,4.43702,4.17846,3.51383,3.46834,3.46,2.67036,4.13368,3.48115,3.08417,2.77789,2.19679,1.92187,1.70859,1.51353,0,0,0,0,0,0,0,0,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,4,0,0,0,0,0,0,0,3,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,0.840699,0.461538,1.77911,"1918-02-1","PICLORAM","Picloram","C6H3Cl3N2O2","Nc1c(Cl)c([n]c(Cl)c1Cl)C(O)=O",-10.1421,15965,"4-amino-356-trichloro-pyridine-2-carboxylic acid","4-amino-356-trichloro-2-pyridinecarboxylic acid","4-amino-356-trichloropyridine-2-carboxylic acid","4-amino-356-trichloropyridine-2-carboxylic acid","4-azanyl-356-tris(chloranyl)pyridine-2-carboxylic acid","4-amino-356-trichloro-picolinic acid","InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H21011)(H1213)","NQQVFXUMIDALNH-UHFFFAOYSA-N","C6H3Cl3N2O2",241.5,"C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N","https://pubchem.ncbi.nlm.nih.gov/compound/15965","Validation"
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"Row607",0,0,0,0,2,0,0,0,0,0,0,9,2,3,0.1875,3,6,22,6,0,0,0,0,10,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,241.079,11.4799,21,15,22,16,2,0,2,92.2387,39.5096,1.88141,5,0.00567012,10.3451,1.83673,1.99306,23,57.47,46.9333,0.260124,16.5228,0.786798,21.349,1.01662,21.6599,1.03142,26.104,1.24305,19.9492,0.949964,76,205.21,142,11,330.306,32.6667,1514,2515.65,1460,3730.81,14.8771,34.4819,352,3.35238,43.7131,30.3325,261,14.631,461,15.1663,2.17778,686,2993,9.71417,57.9059,1624,252.272,251.947,304.715,262.008,260.937,260.621,287.737,1.95894,3.25826,3.25937,3.02085,3.22103,3.2271,3.22769,3.30247,1.60751,4.95753,12.2753,96.3495,33.358,2.22387,10.8365,7.19838,6.33481,5.61293,4.11657,3.09027,0.722433,0.449899,0.287946,0.193549,0.121076,0.0772568,9.03456,4.94279,3.64416,2.6257,1.41911,0.901758,0.602304,0.308924,0.165644,0.0905415,0.0417385,0.0225439,10.1698,6.81348,5.8654,5.01354,3.82187,2.86202,0.926773,51.1101,2.66638,97.2247,31.0936,10.3649,4.14711,1.94818,2.86563,192,93,6.2,0.906667,7.26222,33,209,30,0.582619,0.354546,0.176937,0.09129,1,2,0.520919,2.14926,2.71166,6.52056,284.724,2295.24,3.13957,3.88206,1.64022,4.62378,2.68435,1.86335,22.0015,0.344751,0.50462,1.05156,1.88141,39.5096,0.428341,2.51091,0.391361,2.43901,51.2191,0.555289,1.95331,0.507349,3.42258,71.8741,0.779219,0.969739,0.711946,3.88018,81.4838,0.883402,0.512137,0.807134,3.91613,82.2387,0.891586,0.47619,0.814612,4.01136,84.2387,0.913268,0.380952,0.834422,2.39051,3.58352,34.4203,34.371,41.6009,39.0996,35.9843,35.8029,35.8751,1.82983,1.85662,-0.254827,-0.314873,0.967165,1.09402,0.890265,68.5666,68.4582,84.5271,79.3162,72.4453,71.951,72.394,0,0,73.8129,0,0,0,0,0,0,0,0,0,73.8129,0,0,0,0,0,0,0,22,29,34,40,36,33,28,22,16,65.75,103.125,158.688,165.688,213.75,272.063,294.188,327.375,301,2060.88,6.84676,19.8434,30.1436,15.0865,15.3803,0,3,0,0,0,14,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,16,38,89,211,500,1191,2060,15,32,0,120,0,554,21.5972,32.876,46.1383,29.6846,20.9996,18.7249,11.3913,3.78575,16.8552,24.0613,25.8714,20.0529,17.0753,14.0279,8.06469,2.71731,23.6339,37.0747,47.3668,38.6948,31.4611,27.0922,17.6869,6.86354,29.1481,42.1423,46.1047,32.4594,28.2468,25.3615,16.0985,5.79681,0.249961,0.0863585,-0.154336,-0.451282,0.264402,0.534021,0.836815,1.01907,0.576081,0.485451,0.300672,0.500147,0.589759,0.645895,0.518523,0.734967,0.743699,0.598366,0.418792,0.393293,0.782149,0.966378,1.04181,1.12592,0.0416347,0.0672239,0.488429,0.208339,0.108487,0.220599,0.347323,0.459702,0.588,0.832569,0.872679,0.924046,1.01508,1.87979,3.15557,4.20464,0.25637,0.365303,0.522446,0.807344,0.647673,0.509326,0.35817,0.297365,0.450856,0.482694,0.65455,0.723743,0.970771,0.968165,0.984199,0.732891,0.729706,1.14248,1.78576,1.92395,0.671517,0.675385,0.916064,1.22142,2.5,2.22222,1.1875,0.795556,0.388889,0.222041,0.0746528,0.0204082,0,0,0.178571,0.15873,0.0848214,0.0568254,0.0277778,0.0158601,0.00533234,0.00145773,0,0,0.529376,17.0021,17.0001,8.02202,7.12768,6.93149,6.30068,6.23523,6.148,22.4577,22.454,20.8832,20.8164,20.7281,20.7275,20.6258,20.5448,3.50413,3.30105,3.29077,3.08262,2.90122,2.76394,2.68105,2.618,1.37299,1.23455,1.232,1.13851,1.08443,0.414963,0.0775288,-0.119265,17.1042,17.0806,9.18293,8.61129,8.36904,7.66135,7.30618,7.22474,23.422,23.0544,22.7741,21.8883,21.8042,21.7605,21.2886,20.3241,5.37645,4.97025,4.50596,4.40218,3.81203,3.69474,3.63188,2.89629,3.9938,3.86337,2.9661,2.80252,2.60674,2.47294,2.30415,1.89396,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,0,0,0,0,5,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,4.45943,-0.651148,0.375,2.23641,"1698-53-9","2-Phenyl-4,5-dichloro-3-pyridazinone","2-Phenyl-4,5-dichloro-3-pyridazinone","4,5-Dichloro-2-phenylpyridazin-3-one","O=C1C(Cl)=C(Cl)C=NN1c1ccccc1",-4.0458,72813,"45-dichloro-2-phenyl-pyridazin-3-one","45-dichloro-2-phenyl-3-pyridazinone","45-dichloro-2-phenylpyridazin-3-one","45-dichloro-2-phenylpyridazin-3-one","45-bis(chloranyl)-2-phenyl-pyridazin-3-one","45-dichloro-2-phenyl-pyridazin-3-one","InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H","VKWCOHVAHQOJGU-UHFFFAOYSA-N","C10H6Cl2N2O",241.07,"C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/72813","Validation"
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"Row626",0,0,0,0,1,0,0,0,0,0,0,6,1,9,0.6,0,6,18,17,0,0,0,0,9,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,211.27,6.60218,32,15,32,15,1,0,0,160,50.3742,1.57419,4,0.00982093,9.24648,1.69811,1.85231,18,58.6836,51.2,0.283323,19.4839,0.608871,31.2196,0.975613,31.8826,0.996331,39.816,1.24425,16.688,0.521499,68,208,116,7,341,33.5,1505,2532,1329,3372,15.1437,61.7819,384,3.65714,41.1071,27.9746,328.667,0,538.5,13.9873,2.31476,580,2183,16.3197,73.9595,932,285.625,285.75,359.167,280.769,280.717,273.676,405.453,2.42906,2.63832,2.63788,2.36118,2.65599,2.65525,2.6811,2.80395,1.35731,1.48119,11.8878,94.1008,33.3333,2.22222,11.2591,7.1514,6.13166,4.07901,3.53929,2.514,0.75061,0.47676,0.322719,0.194239,0.131085,0.0838001,9.53435,4.95805,3.29869,1.55013,1.00771,0.561557,0.635623,0.330537,0.173615,0.0738159,0.0373225,0.0187186,11.2591,7.1514,6.13166,4.07901,3.53929,2.514,0.99161,46.1109,2.64205,86.7979,34.2388,11.981,5.70829,3.87588,4.55939,181,95,6.33333,0.933333,9.94667,37,213,35,0.545556,0.289026,0.169245,0.0957224,0.6,2,0.520919,1.9656,2.82316,6.51788,296.432,2502.87,3.64022,3.87268,1.9899,4.18762,2.73142,1.866,28.8554,0.418263,0.622936,1.23038,1.57419,50.3742,0.314839,3.42581,0.306903,2.49646,79.8869,0.499293,2.50354,0.486708,3.64737,116.716,0.729474,1.35263,0.711087,3.88205,124.226,0.77641,1.11795,0.75684,4.09314,130.98,0.818628,0.906861,0.797994,4.09314,130.98,0.818628,0.906861,0.797994,2.3072,1.79176,40.4002,40.4174,50.5825,57.5301,39.7355,39.7211,38.7608,0.964286,0.961609,-0.602292,-2.05172,1.06464,1.07111,1.21405,80.1375,80.1737,101.767,117.112,78.749,78.7045,76.7068,0,0,42.2095,0,0,0,0,0,0,0,0,0,42.2095,0,0,0,0,0,0,0,19,21,27,30,30,24,17,6,2,45.75,79.875,123.188,131.625,119.813,95.625,30.375,10.125,206,698.875,3.3926,5.5574,29.2981,15.1317,15.3338,12,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,34,74,172,383,898,1591,15,30,0,106,0,444,18.78,25.2714,23.4606,24.1286,20.2107,17.6496,10.0898,4.82635,17.8182,23.5204,24.8802,23.8948,23.3238,22.3068,19.4504,15.7291,33.9111,58.2597,62.7928,63.5381,55.3547,56.3405,59.6598,49.42,22.894,30.9366,33.2684,31.2458,29.9354,27.0688,21.1816,16.2412,-0.642211,0.728652,-0.55951,0.254194,0.127984,-0.181892,0.753659,0.753659,0.380103,0.373853,0.0412219,0.119672,0.294971,0.771703,2.37803,3.05971,0.500951,0.453283,0.27771,0.327536,0.577943,0.756361,2.35665,2.81265,0.868302,0.957022,0.84168,1.00378,0.958371,1.16128,1.13471,1.23241,0.087279,0.0245896,0.110709,0.0420184,0.0886741,0.0179447,0.0180097,0,0.349954,0.359228,0.739888,1.09005,1.22193,1.60504,0.171886,0,0.461183,0.517304,1.11224,1.53623,1.78187,1.7391,0.353114,0,3.64924,0.724463,3.58807,1.45583,1.77292,1.82085,0,0,4,0.666667,1.1875,0.693333,0.548611,0.324082,0.0625,0,0,0,0.285714,0.0476191,0.0848214,0.0495238,0.0391865,0.0231487,0.00446429,0,0,0,0.534478,8.01116,7.09374,7.03359,7.02497,7.00729,7.00515,6.1505,6.10467,20.7369,20.6905,20.6018,20.5853,20.5849,20.5806,20.5785,20.4705,3.48296,3.09134,2.9972,2.98029,2.94705,2.94279,2.6123,2.56818,0.958887,0.914081,0.624375,-0.00555809,-0.00652006,-0.0195505,-0.0264182,-0.0642717,9.30525,8.7028,8.37055,7.90411,7.62653,7.52608,6.68841,6.51022,22.0901,21.7619,21.6312,21.0647,21.0272,20.6872,20.5795,19.6794,5.41497,4.63177,4.5468,4.09147,3.78422,3.61947,2.80993,2.73421,3.47681,2.78135,2.63894,2.38932,2.12107,2.06337,1.60111,1.27896,4,1,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,3,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.586034,0.4,-1.03815,"1610-17-9","ATRATONE","Atraton","N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine","CCNc1[n]c(NC(C)C)[n]c([n]1)OC",-5.5376,15359,"N4-ethyl-N2-isopropyl-6-methoxy-135-triazine-24-diamine","N4-ethyl-6-methoxy-N2-propan-2-yl-135-triazine-24-diamine","4-<I>N</I>-ethyl-6-methoxy-2-<I>N</I>-propan-2-yl-135-triazine-24-diamine","4-N-ethyl-6-methoxy-2-N-propan-2-yl-135-triazine-24-diamine","N4-ethyl-6-methoxy-N2-propan-2-yl-135-triazine-24-diamine","ethyl-[4-(isopropylamino)-6-methoxy-s-triazin-2-yl]amine","InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H5H21-4H3(H21011121314)","PXWUKZGIHQRDHL-UHFFFAOYSA-N","C9H17N5O",211.26,"CCNC1=NC(=NC(=N1)OC)NC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/15359","Validation"
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"Row650",0,0,0,2,0,0,0,0,0,0,0,1,3,3,0.25,1,0,13,16,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152.239,5.6385,27,11,28,12,2,0,0,128.382,31.1627,1.15417,6,0.0294628,7.04925,1.65,1.89808,17,34.1995,22.7273,0.233196,16.3423,0.605271,25.5373,0.945824,25.7895,0.955166,32.952,1.22044,16.5357,0.612434,66,108,174,14,224,23,567,762,492,817,10.1686,21.1896,125,2.27273,29.4167,22.3333,94.6286,7.15175,113.5,11.1667,0.831006,284,944,7.35952,26.4357,701,118.875,118.878,120.533,118.836,118.712,118.714,128.012,2.33894,4.54064,4.54052,4.4777,4.542,4.54627,4.54621,4.73369,1.25694,4.81028,10.3684,76.3101,23,2.09091,8.27602,4.96698,5.63681,4.99024,3.55098,2.33034,0.752366,0.413915,0.268419,0.172077,0.0986383,0.0629822,7.60692,4.5164,5.05119,3.89551,3.02616,1.94633,0.691538,0.376367,0.240533,0.134328,0.08406,0.0526036,8.27602,4.96698,5.63681,4.99024,3.55098,2.33034,1.1291,30.3792,2.09564,69.1919,23.7891,7.33119,1.70346,0.693174,1.13531,80,39,3.54545,0.495868,3.57025,18,52,9,0.653571,0.402734,0.178165,0.078603,0.333333,2,0.628988,0.99403,1.84764,5.66312,101.62,707.89,2.11808,3.43886,1.86763,3.43559,1.94271,1.68897,14.925,0.558928,0.727246,2.10563,1.15417,31.1627,0.242734,3.60071,0.237583,1.95823,52.8722,0.411835,2.79666,0.403095,2.87363,77.588,0.604353,1.88126,0.591527,3.29992,89.0977,0.694005,1.45497,0.679277,3.40195,91.8526,0.715464,1.35294,0.70028,3.70805,100.117,0.779839,1.04684,0.76329,2.59501,3.04452,22.1583,22.1588,22.4551,23.9082,22.1514,22.1298,22.1301,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,44.0665,44.0684,45.0286,49.5968,44.044,43.9734,43.9745,0,35.981,0,0,0,0,0,0,0,0,0,35.981,0,26.1833,0,0,0,0,0,0,21,29,36,37,28,9,0,0,0,35,40,42,36,14,0,0,0,183,214,1.1694,0.34954,21.7369,11.1035,11.6391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,33,83,220,561,1478,2398,11,24,0,108,20,582,13.6748,23.7627,23.7482,10.6824,2.30226,0.211285,0,0,17.3423,30.3553,35.9747,27.5838,12.3229,3.71119,0,0,27.3644,54.7427,78.7745,95.3829,52.0582,26.2392,0,0,17.9638,31.944,36.7795,26.9514,12.638,3.94832,0,0,0.869643,0.962458,0.470535,0.62962,0,0,0,0,0.192697,0.490949,0.638657,1.68818,0,0,0,0,0.508369,0.735878,0.733538,1.50715,0,0,0,0,0.815375,0.897379,1.10088,1.21822,0,0,0,0,0.0771043,0.0750417,0.0643809,0.0204355,0,0,0,0,0.472646,0.428382,0.920437,0.290532,0,0,0,0,1.00848,0.911076,1.28829,0.283302,0,0,0,0,0.542713,0.393829,0.83366,0.451546,0,0,0,0,5,3.11111,1.92361,0.333333,0,0,0,0,0,0,0.5,0.311111,0.192361,0.0333333,0,0,0,0,0,0,1.03681,8.02195,6.26168,6.17049,6.11398,6.05733,5.999,5.99008,5.96612,20.845,20.75,20.6976,20.6371,20.5821,20.5785,20.5481,20.4433,3.50364,2.72843,2.64045,2.58114,2.52719,2.469,2.45282,2.43235,1.14456,1.11941,1.063,1.03558,0.935185,0.866945,0.848542,0.412965,9.04687,8.19993,7.62665,7,6.5761,6,5.79371,5.53357,23.1528,22.2125,21.7969,21.1691,20.7148,20.5795,20.3093,19.2686,5.22331,4.30382,4.08781,3.36419,3.04003,2.47,2.24268,1.84991,3.76286,2.71058,2.54076,1.72683,1.58107,1.38768,1.064,0.975357,3,0,0,0,3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,7,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.877258,0,2.35745,"1195-79-5","FENCHONE","alpha-Fenchone","1,3,3-trimethylbicyclo[2.2.1]heptan-2-one","CC1(C)C2CC(C)(CC2)C1=O",-0.0876,14525,"133-trimethylnorbornan-2-one","133-trimethyl-2-bicyclo[2.2.1]heptanone","133-trimethylbicyclo[2.2.1]heptan-2-one","133-trimethylbicyclo[2.2.1]heptan-2-one","133-trimethylbicyclo[2.2.1]heptan-2-one","133-trimethylnorbornan-2-one","InChI=1S/C10H16O/c1-9(2)7-4-5-10(36-7)8(9)11/h7H4-6H21-3H3","LHXDLQBQYFFVNW-UHFFFAOYSA-N","C10H16O",152.23,"CC1(C2CCC(C2)(C1=O)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/14525","Validation"
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"Row678",0,0,0,2,0,1,0,0,0,0,0,3,6,6,0.272727,3,0,25,6,0,0,0,0,9,0,4,0,0,0,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,422.928,16.2665,26,20,28,22,3,0,6,122.211,54.6626,2.10241,12,0.00173611,12.7122,1.62162,1.88818,50,82.8475,64.1,0.19169,21.7017,0.834681,28.3412,1.09005,27.9838,1.0763,32.976,1.26831,30.4464,1.17102,124,254.074,372,25,641.942,46,2736,4068.74,2629,5381.48,18.4156,846.432,641,3.37368,74.9262,49.4143,465.141,38.5069,823.5,24.7071,1.41745,1833,10303,12.0634,72.7071,7152,471.614,470.095,625.779,555.374,542.116,561.808,620.003,2.09429,3.47882,3.48206,3.04696,3.21291,3.2531,3.18887,3.75664,5.62793,4.82625,27.3473,139.515,42.1481,2.10741,15.1378,8.99967,10.2223,9.62565,7.41508,5.7938,0.756891,0.409076,0.255557,0.155252,0.0862219,0.0512726,14.73,8.95621,9.37971,9.23554,6.76556,5.08818,0.736501,0.4071,0.234493,0.14896,0.0786693,0.0450282,12.9712,7.37907,7.75686,6.87176,5.38291,4.05853,1.2213,82.5915,2.74876,178.499,47.3191,16.0792,4.39051,1.6814,3.5298,246,118,5.9,0.74,10.19,48,322,41,0.657803,0.420579,0.207125,0.110656,0.75,2,0.432193,1.84644,2.62311,7.40388,498.391,4745.88,2.88418,4.29583,2.09047,4.45345,2.52273,2.03845,26.858,0.330829,0.464717,1.11317,2.10241,54.6626,0.447279,2.59803,0.424369,2.93988,76.437,0.625449,1.76056,0.593413,3.62352,94.2114,0.770889,1.07692,0.731403,3.62352,94.2114,0.770889,1.07692,0.731403,3.62352,94.2114,0.770889,1.07692,0.731403,3.62352,94.2114,0.770889,1.07692,0.731403,2.78189,4.95583,47.7058,47.5467,64.3256,63.7336,56.7064,55.2713,57.4221,5.50735,5.58973,-0.2467,-1.15269,2.20474,2.69764,1.81791,94.8063,94.4498,129.811,129.863,112.29,109.249,114.158,0,49.6718,0,39.5423,0,0,0,0,0,0,0,49.6718,0,75.7004,0,0,57.7613,0,0,0,40,62,86,113,133,136,130,121,102,76,112,157,197,227,238,250,234,1058,1782,1.68431,8.16344,39.9096,20.0335,20.3939,0,0,0,0,0,0,0,0,0,0,0,0,140,0,0,0,0,0,34,0,0,0,0,0,0,0,0,0,0,0,49,0,0,0,0,0,22,62,164,452,1225,3387,5332,20,44,0,204,20,1148,45.1012,84.9851,156.575,125.55,74.3867,64.0914,31.4539,0,23.4791,43.1015,60.037,48.1046,28.6729,15.6816,6.23795,0,32.4148,68.4254,95.1898,103.096,66.8673,30.254,14.8815,0,36.4693,69.2985,121.381,95.3992,63.6706,43.2477,7.52516,0,-0.410647,0.0665266,0.161283,0.187132,0.0363465,0.482683,-1.10525,0,0.465537,0.16528,0.334358,0.287828,0.112025,0.0137566,0.138934,0,0.445319,0.589285,0.556656,0.545374,0.150591,0.0262592,-0.222851,0,-0.127536,-0.115886,0.155951,0.467512,0.104747,0.575701,-0.0397155,0,0.955885,1.00358,1.19824,0.937329,1.21604,0.73025,1.83319,0,0.699101,0.403533,1.04338,0.905853,0.538481,0.389343,0.641374,0,0.628296,0.895779,1.46471,1.36264,0.437829,0.121351,0.00826371,0,1.81934,0.707653,0.777603,0.962621,1.93965,1.61054,2.82902,0,8,6.66667,5.54167,1.82444,0.982778,0.708753,0,0,0,0,0.421053,0.350877,0.291667,0.0960234,0.0517251,0.0373028,0,0,0,0,1.24865,17.0066,17.0008,17.0001,17.0001,17.0001,16.999,16.0135,8.00431,24.4401,22.4657,22.4577,22.4548,22.4546,22.4539,22.4483,20.8523,3.58223,3.46889,3.46755,3.459,3.31487,3.30107,3.29433,3.29283,1.02895,1.02451,0.880896,0.863302,0.638027,0.634555,0.459,0.433631,17.1849,17.1086,17.0951,17.0858,17.077,17,16.6928,8.59991,25.0159,23.83,23.2298,23.0443,22.8577,22.7005,22.4493,22.3128,5.63634,5.42841,4.51872,4.38087,4.32538,4.10641,3.78366,3.61375,5.07832,4.2147,3.41525,3.15513,2.99396,2.63472,2.54814,2.315,0,0,0,0,2,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,2,0,0,2,0,0,2,0,0,0,0,2,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.442789,0,2.31089,"1031-07-8","ENDOSULFAN SULFATE","Endosulfan sulfate","6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3,3-dioxide","O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl",-6.5528,13940,"1910111212-hexachloro-46-dioxa-5lambda6-thiatricyclo[7.2.1.028]dodec-10-ene 55-dioxide","1910111212-hexachloro-46-dioxa-5lambda6-thiatricyclo[7.2.1.028]dodec-10-ene 55-dioxide","1910111212-hexachloro-46-dioxa-5&lambda;<SUP>6</SUP>-thiatricyclo[7.2.1.0<SUP>28</SUP>]dodec-10-ene 55-dioxide","1910111212-hexachloro-46-dioxa-5lambda6-thiatricyclo[7.2.1.028]dodec-10-ene 55-dioxide","1910111212-hexakis(chloranyl)-46-dioxa-5lambda6-thiatricyclo[7.2.1.028]dodec-10-ene 55-dioxide","1910111212-hexachloro-46-dioxa-5lambda6-thiatricyclo[7.2.1.028]dodec-10-ene 55-dioxide","InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(1617)18-1-3(4)7(512)9(814)15/h3-4H1-2H2","AAPVQEMYVNZIOO-UHFFFAOYSA-N","C9H6Cl6O4S",422.9,"C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13940","Validation"
"Row681",0,0,0,0,0,0,0,0,0,0,0,1,0,15,0.9375,1,0,17,30,0,0,0,0,15,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,242.407,5.15759,47,17,46,16,0,0,0,261.066,53.2556,1.1331,1,0.00637888,10.1095,1.72881,1.81245,14,76.922,94.3529,0.425074,26.9812,0.574068,44.4196,0.945098,44.7368,0.951848,57.424,1.22179,27.2387,0.579547,64,130,64,1,148,36,3000,4271,2680,4979,18.7935,66.9701,802,5.89706,41.9099,27.4469,802,-42.2316,1871.5,13.7234,6.83249,802,3743,27.4469,136,802,788.25,788.267,796.724,788.049,787.419,787.429,824.114,2.89259,1.12596,1.12592,1.1039,1.12643,1.12793,1.12791,1.18118,2.32215,3.2814,12.0211,175.207,36.1667,2.12745,12.7697,8.27006,6.07161,3.63503,2.39358,1.56751,0.751161,0.516878,0.379476,0.259645,0.184121,0.130626,11.5479,7.48839,5.03283,3.2442,2.11722,1.3721,0.679285,0.468024,0.314552,0.231728,0.162863,0.114341,12.7697,8.27006,6.07161,3.63503,2.39358,1.56751,1.40407,50.775,3.19959,80.7835,21.3812,16.6364,13.7003,15.6364,13.4073,367,199,11.7059,2.07612,17.6678,71,397,64,0.50098,0.231888,0.10665,0.0527845,0.875,2,0.480878,2.98423,3.72161,6.78121,506.139,5438.53,3.26393,4.05501,0.834347,4.1875,3.56399,1.8977,68.7102,0.45275,0.775216,1.07903,1.1331,53.2556,0.203993,4.42149,0.203993,1.53359,72.0785,0.276093,4.021,0.276093,2.04352,96.0456,0.367898,3.51107,0.367898,2.63136,123.674,0.473727,2.92323,0.473727,3.2681,153.601,0.58836,2.28649,0.58836,3.81698,179.398,0.687176,1.73761,0.687176,1.99037,0.00000000000000521805,96.1427,96.145,97.3094,101.181,96.1154,96.0296,96.0309,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,191.785,191.792,194.856,205.225,191.713,191.487,191.49,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,14,13,12,11,10,9,8,7,15,14,13,12,11,10,9,8,153,169,1.10458,0.180408,32.6616,17.1829,17.1829,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,32,62,124,242,484,977,17,32,0,96,0,320,19.2096,22.2507,19.9673,18.5057,17.1418,15.778,14.4141,13.0503,25.8809,36.6161,39.6562,36.7505,33.8488,30.9471,28.0454,25.1437,45.2331,84.1306,117.214,109.414,101.174,92.935,84.6956,76.4561,26.4181,37.3719,40.4671,37.5959,34.6183,31.6407,28.6632,25.6856,0.890127,0.836355,0.887298,0.878902,0.869108,0.857532,0.843642,0.826664,0.909262,0.915403,0.956924,0.947751,0.93705,0.924402,0.909226,0.890676,0.980158,0.938099,0.987146,0.976292,0.96363,0.948666,0.930709,0.908761,0.930261,1.00157,0.967946,0.970261,0.972961,0.976152,0.979981,0.984661,0.0463241,0.0191034,0.0206762,0.0222667,0.0241222,0.0263152,0.0289467,0.032163,0.0526795,0.158968,0.171103,0.184265,0.19962,0.217767,0.239544,0.26616,0.160169,0.195008,0.197529,0.212724,0.230451,0.251401,0.276541,0.307268,0.617507,0.281047,0.301173,0.32434,0.351369,0.383311,0.421642,0.468491,1.5,0.444445,0.25,0.16,0.111111,0.0816326,0.0625,0.0493827,0.04,0.0330579,0.09375,0.0277778,0.015625,0.01,0.00694444,0.00510204,0.00390625,0.00308642,0.0025,0.00206612,0.170758,8.02864,7.99917,6.20662,6.18232,6.16499,6.13932,6.10899,6.0735,20.7866,20.7624,20.7458,20.7209,20.6915,20.6568,20.6193,20.5797,3.51521,3.45918,2.6763,2.652,2.63425,2.60812,2.5772,2.54119,0.997959,0.960159,0.927193,0.900416,0.880825,0.868961,0.650853,0.411619,9.09808,8,7.95638,7.82828,7.62323,7.35188,7.02692,6.66242,22.5438,22.4377,22.2637,22.0271,21.7353,21.3982,21.0281,20.6388,4.96501,4.42348,4.28874,4.07655,3.79921,3.46968,3.46,3.10181,3.19968,3.00859,2.85971,2.63596,2.34958,2.01284,1.63941,1.24417,1,13,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,13,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.365329,0,4.04469,"1002-84-2","PENTADECANOIC ACID","Pentadecanoic acid","pentadecanoic acid","CCCCCCCCCCCCCCC(O)=O",-6.3615,13849,"pentadecanoic acid","pentadecanoic acid","pentadecanoic acid","pentadecanoic acid","pentadecanoic acid","pentadecanoic acid","InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H21H3(H1617)","WQEPLUUGTLDZJY-UHFFFAOYSA-N","C15H30O2",242.4,"CCCCCCCCCCCCCCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/13849","Validation"
"Row686",0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,7,15,0,0,0,0,6,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150.726,6.55331,23,8,22,7,0,0,1,104.042,29.9288,1.30125,2,0.176777,3.46574,1.3913,1.54221,9,21.9795,16,0.331201,14.2517,0.619637,21.3686,0.929071,21.2834,0.925365,27.372,1.19009,13.6175,0.592064,32,15.8025,48,3,31.7431,15.6667,232,176.691,151,100.012,7.68953,15.2643,64,2.28571,15.25,11.8,64,-7.42297,59,5.9,1.30902,64,118,11.8,28,64,38.0966,38.0267,55.7572,76.8225,79.5,81.4488,54.0279,3.58321,4.14467,4.14906,3.57445,2.91426,2.79999,2.74874,3.46283,1.72891,0.417353,3.45782,10.5799,12.1451,1.51813,6.62132,3.68198,2.87132,2.56066,0.75,0,0.827665,0.525997,0.319036,0.284518,0.25,0,7.75521,7.00414,9.04001,8.10803,2.25,0,0.969402,1.00059,1.00445,0.900892,0.75,0,6.12132,3.05065,1.67851,1.4714,0.5,0,3.00177,31.0845,1.70313,29.3555,14.4902,8.72727,3.69592,2.73933,4.03191,41,26,3.25,0.5625,3,10,48,10,0.559821,0.361905,0.0833333,0,1,2,0.75,1.40564,1.89789,4.67509,53.1409,299.206,1.81128,2.96528,1.40564,2.80735,1.92509,1.43819,18.0793,1.01912,1.32174,3.75049,1.30125,29.9288,0.287661,3.22231,0.291798,1.56212,35.9288,0.34533,2.96144,0.350296,2.19535,50.493,0.485314,2.32821,0.492294,2.19535,50.493,0.485314,2.32821,0.492294,2.19535,50.493,0.485314,2.32821,0.492294,2.19535,50.493,0.485314,2.32821,0.492294,2.1889,0.00000000000000111022,10.3289,10.3132,14.6161,15.0604,19.9013,20.581,21.0622,1.21849,1.23355,0.219048,0.540389,-0.149067,-0.172589,-0.320174,20.3685,20.3449,29.0131,30.7598,39.9516,41.3347,42.4446,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,9,3,0,0,0,0,0,0,9,3,0,0,0,0,0,0,36,36,1,0,14.4301,8.57235,8.57235,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,16,34,76,163,364,668,8,14,0,50,0,224,18.1757,21.3907,19.2412,7.83154,1.76413,0.190157,0,0,15.9871,22.6658,23.9889,18.4891,10.7844,3.34007,0,0,20.0772,37.5741,50.3309,52.7296,48.3211,23.6153,0,0,8.44173,16.5483,23.9856,22.5667,11.2681,3.55349,0,0,-0.344594,0.394724,0.676758,0.345156,0,0,0,0,0.475831,0.273135,0.897018,1.8276,0,0,0,0,0.929606,0.809951,0.876169,1.42991,0,0,0,0,0.879621,0.719343,0.588121,0.340583,0,0,0,0,0.60935,1.37627,0.916204,0,0,0,0,0,0.150022,0.128551,0.374415,0,0,0,0,0,0.757065,1.24024,0.815511,0,0,0,0,0,3.1509,2.26478,1.31415,0,0,0,0,0,3,1.33333,0.375,0,0,0,0,0,0,0,0.428571,0.190476,0.0535714,0,0,0,0,0,0,0,0.672619,17.004,13.9997,6.11208,6.108,6.108,5.89,5.89,5.88817,38.7948,22.4486,20.6927,20.6875,20.6875,20.4695,20.4695,20.4687,3.28808,2.60254,2.578,2.578,2.38018,2.36,2.36,1.6932,2.3203,1.19137,1.172,1.172,0.96802,0.954,0.954,-0.0316966,17.3268,14.041,7,7,6.8106,5,5,4.82159,39.016,22.396,21.5795,21.5795,21.4915,19.5795,19.5795,19.4972,4.5034,3.47,3.47,3.35321,2.1126,1.47,1.47,0.00921079,3.12834,2.20527,2.064,2.064,1.58045,0.689846,0.064,0.064,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.709796,0,2.95734,"994-30-9","CHLOROTRIETHYLSILANE","Silane, chlorotriethyl-","chloro-triethylsilane","CC[Si](Cl)(CC)CC",0.8304,13819,"chloro(triethyl)silane","chloro(triethyl)silane","chloro(triethyl)silane","chloro(triethyl)silane","chloranyl(triethyl)silane","chloro(triethyl)silane","InChI=1S/C6H15ClSi/c1-4-8(75-2)6-3/h4-6H21-3H3","DCFKHNIGBAHNSS-UHFFFAOYSA-N","C6H15ClSi",150.72,"CC[Si](CC)(CC)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13819","Validation"
"Row692",0,0,0,0,2,0,0,0,0,0,0,12,3,2,0.142857,1,11,20.5,10,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,170.214,7.4006,23,13,24,14,2,0,0,104.042,27.8031,1.20883,4,0.00982093,9.24648,1.90244,2.03657,19,45.9318,34.7692,0.25609,16.232,0.705739,22.0392,0.958227,22.4696,0.976941,28.184,1.22539,19.3477,0.841206,66,164,126,10,279,27,994,1676,944,2510,12.7293,13.6382,226,2.89744,35.7167,25.6952,165.348,10.6433,256,12.8476,1.55351,612,2911,5.99343,32.3317,1386,161.292,161.296,163.318,161.244,161.093,161.095,172.459,2.02211,3.88837,3.88831,3.85196,3.88916,3.89163,3.8916,4.00006,1.54463,4.25936,8.5813,64.0791,29.6667,2.28205,9.25915,6.28769,5.54717,4.48649,3.81596,3.07484,0.712242,0.449121,0.291956,0.17946,0.119249,0.0809169,7.4497,4.27549,3.0829,2.16893,1.53241,1.01946,0.573054,0.305392,0.162258,0.0867572,0.0478878,0.026828,9.25915,6.28769,5.54717,4.48649,3.81596,3.07484,0.916177,38.3035,2.47925,79.9664,20.4542,7.99689,3.02147,1.33239,1.85864,130,63,4.84615,0.674556,4.86391,25,127,19,0.573443,0.341658,0.193044,0.102792,1,2,0.569298,1.77586,2.3898,6.12173,186.404,1383.51,3.2389,3.67848,1.5734,4.46464,2.39969,1.78377,16.2618,0.355412,0.503027,1.14506,1.20883,27.8031,0.26723,3.31473,0.245162,1.87701,43.1712,0.41494,2.64655,0.380675,3.04895,70.1258,0.674015,1.47461,0.618355,3.58835,82.5321,0.793259,0.935208,0.727752,4.14291,95.287,0.915852,0.380647,0.840222,4.31683,99.287,0.954298,0.206734,0.875493,2.38719,3.55535,25.6391,25.6398,25.9852,27.6576,25.631,25.6057,25.6061,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,51.0282,51.0302,52.0887,57.0955,51.0033,50.9253,50.9265,0,0,41.5915,0,0,0,0,0,0,0,0,0,41.5915,0,0,0,40.999,0,0,0,19,25,32,38,31,30,25,21,9,76.5,145.125,258.188,303.75,432.844,546.75,691.98,345.99,263,3220.12,12.2438,33.3429,26.3751,13.0693,13.4539,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,33,77,184,436,1043,1800,13,28,0,104,0,478,15.1713,21.1119,21.797,18.318,12.3741,4.17154,0.524945,0.0211285,17.232,24.7799,27.1885,24.0353,18.4298,9.80901,3.01905,0.371119,23.753,38.3243,47.7447,45.3269,43.2003,31.8509,14.672,2.62392,26.492,37.6912,40.0508,33.5911,23.5724,11.4639,3.38096,0.394832,0.892346,0.869353,0.798371,0.535241,0.164909,-0.298005,0,0,0.29409,0.23218,0.364537,0.642889,1.10203,1.3816,0,0,0.63986,0.558726,0.693989,0.85189,1.0382,1.121,0,0,0.848152,0.887712,0.903134,1.02573,1.19475,1.35197,0,0,0.0519429,0.0475112,0.0620137,0.0918496,0.111219,0.162636,0,0,0.260883,0.481089,0.365061,0.503046,0.678602,0.973332,0,0,0.630666,0.909261,0.793445,0.974962,1.04026,1.44878,0,0,0.264446,0.269587,0.38971,0.740448,1.23408,1.85112,0,0,2,1.55556,0.9375,0.675556,0.243056,0.08,0,0,0,0,0.166667,0.12963,0.078125,0.0562963,0.0202546,0.00666667,0,0,0,0,0.457639,8.02196,6.35498,6.24393,6.20263,6.14865,6.12073,6.06936,5.92396,20.935,20.8242,20.7841,20.7282,20.7083,20.6526,20.5068,20.4533,3.50371,2.82445,2.71333,2.67122,2.61864,2.58506,2.53581,2.39201,1.42779,1.28075,1.232,1.18242,1.13831,1.04261,1.02648,0.413163,9.03793,8.71807,7.98229,7.6214,7.22474,6.8703,6.44491,5.35303,23.4477,22.6447,22.3376,21.8042,21.7719,21.1981,20.0246,19.5508,5.37142,4.81971,4.40182,4.01076,3.69474,3.24715,2.76176,1.80259,4.25763,3.4858,3.18827,2.69002,2.60674,2.0295,1.51983,0.966736,1,0,0,0,0,0,0,7,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.35755,-0.897156,0.785714,3.12698,"941-98-0","ALPHA-NAPHTHYL METHYL KETONE","1'-Acetonaphthone","1-(1-naphthyl)ethanone","CC(=O)c1cccc2ccccc21",-3.4066,13663,"1-(1-naphthyl)ethanone","1-(1-naphthalenyl)ethanone","1-naphthalen-1-ylethanone","1-naphthalen-1-ylethanone","1-naphthalen-1-ylethanone","1-(1-naphthyl)ethanone","InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H1H3","QQLIGMASAVJVON-UHFFFAOYSA-N","C12H10O",170.21,"CC(=O)C1=CC=CC2=CC=CC=C21","https://pubchem.ncbi.nlm.nih.gov/compound/13663","Validation"
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"Row696",0,0,0,0,1,0,0,0,0,0,0,6,1,4,0.4,0,6,13,3,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,197.45,15.1884,13,10,13,10,1,0,3,48.1057,23.0862,1.77586,4,0.0555556,5.78074,1.57895,1.7826,13,30.7648,22,0.281091,11.0425,0.849425,13.7451,1.05732,13.5992,1.04609,16.088,1.23754,16.0329,1.2333,48,108.815,86,7,169.959,22,456,717.037,372,809.593,9.61283,20.1246,110,2.44444,23.2833,17.6,84,0,107.5,8.8,0.962493,208,634,7.09524,26.5238,314,66.7083,66.3537,85.6113,78.2117,76.604,79.9313,80.7447,2.48727,4.3686,4.37319,4.0869,4.20692,4.23126,4.18011,4.42752,1.11171,3.37417,7.25001,39.5942,20.7037,2.07037,7.72361,4.60906,4.39026,3.34344,2.35572,1.30467,0.772361,0.460906,0.31359,0.208965,0.138572,0.0815418,7.00359,3.57915,2.94232,1.98405,1.13418,0.609832,0.700359,0.357915,0.210166,0.124003,0.0667167,0.0381145,6.72361,4.03171,3.64868,2.59016,1.7997,0.978673,1.07374,37.758,2.02663,49.681,18.4644,8.13857,2.9638,1.7683,2.41211,76,40,4,0.4,3.6,18,40,10,0.597143,0.341688,0.153378,0.0647695,0.666667,2,0.664386,1.37095,2.06342,5.35024,92.8539,588.526,1.89546,3.30076,1.52193,3.54302,2.13624,1.60856,16.4503,0.597419,0.818407,1.96276,1.77586,23.0862,0.479905,1.92458,0.443965,2.4116,31.3508,0.651707,1.28884,0.602901,3.18083,41.3508,0.859582,0.519607,0.795208,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,2.30725,1.79176,13.6439,13.5675,17.891,17.0988,16.2088,15.8437,16.6052,2.19118,2.2329,-0.0327069,0.539841,0.837835,1.02698,0.635538,25.0966,24.902,35.8146,33.6577,31.5797,30.6603,32.5748,0,0,24.2667,0,0,0,0,0,0,0,0,0,24.2667,0,0,0,0,0,0,0,14,16,17,16,11,2,0,0,0,41.25,64.125,92.8125,75.9375,15.1875,0,0,0,96,337.813,3.51888,2.72655,19.225,10.173,10.5353,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,10,24,54,127,288,675,1188,10,20,0,76,0,344,16.4667,26.7937,37.3765,27.8557,9.65114,0.00704285,0,0,10.9422,15.7333,16.4572,9.54214,2.94412,0.123706,0,0,14.5651,21.4453,28.04,20.0843,7.73445,0.874641,0,0,20.5799,31.0557,35.1518,21.2542,7.79947,0.131611,0,0,0.0559332,0.0738857,0.15523,-0.0535171,2.90113,0,0,0,-0.148449,0.461815,0.0698861,0.832928,0.176067,0,0,0,0.599087,0.949296,0.69458,0.814781,0.713208,0,0,0,-0.117539,-0.159162,0.0682327,0.341515,3.1955,0,0,0,0.783179,1.06793,1.29208,1.53383,0,0,0,0,0.384698,0.29475,0.240555,0.175232,0,0,0,0,1.05997,0.691994,1.09127,0.750089,0,0,0,0,0.541307,0.773295,1.19575,2.12146,0,0,0,0,3,1.55556,1,0.524444,0,0,0,0,0,0,0.333333,0.17284,0.111111,0.0582716,0,0,0,0,0,0,0.675556,17.0032,17.0001,17.0001,8.00612,6.30111,6.1472,6.14558,5.84922,22.4585,22.4548,22.4542,20.8787,20.7267,20.7221,20.4289,20.4249,3.47283,3.30115,3.29469,3.29155,2.75763,2.61031,2.60358,2.31424,2.3251,1.67736,1.53113,1.51851,1.23634,1.22359,1.08226,0.646094,17.1028,17.0924,17.0821,8.77741,8.03788,7.15016,6.91541,4.71568,23.5652,23.0841,22.8269,22.1977,21.6081,21.201,19.3531,19.1185,5.28204,4.4234,4.32641,3.68443,3.15203,2.96401,2.54996,1.01453,4.16954,3.37138,3.086,2.51214,2.05332,1.6323,1.30396,0.834476,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,0.0428581,0.6,3.31388,"933-78-8","2,3,5-TRICHLOROPHENOL","2,3,5-Trichlorophenol","C6H3Cl3O","Oc1cc(Cl)cc(Cl)c1Cl",-1.6576,13619,"235-trichlorophenol","235-trichlorophenol","235-trichlorophenol","235-trichlorophenol","235-tris(chloranyl)phenol","235-trichlorophenol","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-210H","WWGQHTJIFOQAOC-UHFFFAOYSA-N","C6H3Cl3O",197.4,"C1=C(C=C(C(=C1O)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13619","Validation"
"Row702",0,0,0,0,0,0,0,0,0,0,0,1,0,9,0.9,1,0,11,18,0,0,0,0,8,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158.246,5.45677,29,11,28,10,0,0,0,140.881,39.8228,1.3732,1,0.051031,5.95064,1.60976,1.71767,10,38.5599,34.1818,0.369498,16.5617,0.571093,27.7098,0.95551,28.0324,0.966634,35.672,1.23007,14.9624,0.515945,40,112,44,1,107,24,682,1085,542,1145,11.6685,21.095,188,3.41818,23.4274,16.7706,188,-15.5636,253.5,8.38532,3.01486,188,507,16.7706,55,188,168.707,168.744,193.049,167.038,167.309,164.776,199.559,3.25134,2.20006,2.19973,1.99849,2.21326,2.21309,2.23233,2.3273,0.680556,3.19269,6.84096,76.4503,25,2.27273,8.5271,5.34607,3.55873,2.5092,1.53818,1.07015,0.775191,0.534607,0.355873,0.25092,0.170909,0.133769,7.54532,4.42924,2.74242,1.65503,0.874709,0.580877,0.685938,0.442924,0.274242,0.165503,0.0971899,0.0726096,8.5271,5.34607,3.55873,2.5092,1.53818,1.07015,1.32877,33.9535,2.28372,44.7188,18.544,10.5714,7.67591,5.98934,7.37684,116,67,6.09091,1.02479,6.92562,23,123,24,0.487879,0.272078,0.133674,0.0743802,1,2,0.628988,2.23127,2.76687,5.56907,152.178,1046.98,2.73216,3.42178,1.3093,3.57863,2.71126,1.65411,31.8015,0.678634,1.03341,1.88702,1.3732,39.8228,0.282669,3.48478,0.282669,1.66597,48.313,0.342934,3.19201,0.342934,2.94385,85.3717,0.605982,1.91413,0.605982,3.21971,93.3717,0.662768,1.63827,0.662768,3.21971,93.3717,0.662768,1.63827,0.662768,3.21971,93.3717,0.662768,1.63827,0.662768,2.07431,0,32.276,32.2826,36.5783,38.0298,31.9858,32.0331,31.5932,0.535714,0.534207,-0.31197,-2.09476,0.581089,0.60012,0.65705,64.0163,64.031,73.4686,78.1544,63.3905,63.4661,62.5294,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,10,9,8,5,2,1,0,0,12,11,10,7,2,1,0,0,66,76,1.15152,0.112755,20.6673,11.3378,11.3378,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,20,40,82,168,347,678,11,20,0,60,0,212,12.7561,13.8758,14.155,13.2383,11.5701,8.29352,3.98648,1.9519,14.9632,20.2692,21.7958,19.8997,17.3118,14.8502,10.9066,6.49649,28.2753,50.6557,65.4866,62.4874,54.2238,45.028,40.4464,24.3465,16.0003,21.9407,23.4202,21.07,18.0565,14.7086,10.6522,6.73359,0.553997,0.0982961,-0.0650259,-0.19089,0.203241,0.566874,1.06775,1.06775,0.754873,0.671543,0.610705,0.459875,0.74946,0.969946,1.56033,2.33489,0.809954,0.729279,0.640511,0.516413,0.767726,0.91506,1.5166,1.98767,0.958219,0.958218,0.979562,0.986637,1.02238,1.09651,1.02283,1.1424,0.00951003,0.0095101,0.0157775,0.0175625,0.0237395,0.0125924,0.0159273,0,0.233986,0.43934,0.663658,0.907158,0.799383,0.882255,0.14209,0,0.27924,0.491355,0.651143,0.985236,0.925003,0.99575,0.327023,0,1.26837,2.42834,2.69373,2.99303,1.9172,0.747594,0,0,1.5,0.666667,0.375,0.24,0.166667,0.0408163,0.03125,0,0,0,0.15,0.0666667,0.0375,0.024,0.0166667,0.00408163,0.003125,0,0,0,0.30204,8.04274,7.09045,6.88686,6.16862,6.16393,6.06443,6.05685,5.93357,20.7516,20.7434,20.6454,20.6439,20.515,20.5131,20.414,20.4136,3.53516,3.02021,2.8087,2.63434,2.63393,2.53443,2.51755,2.40357,1.12843,1.00512,0.997573,0.900419,0.898069,0.543927,0.0462669,-0.147044,9.24653,8.18198,7.61803,7.39718,6.61803,6.37201,5.73126,5.38197,22.2487,22.1975,21.3359,21.1975,20.1113,19.9615,19.026,18.9615,5.04704,4.29294,4.08803,3.70999,3.08803,2.64323,1.85197,1.80031,2.87834,2.68203,2.21341,1.83597,1.68203,1.66978,0.834712,0.800532,2,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,3.45943,-0.701807,0,1.22429,"924-16-3","N-NITROSODIBUTYLAMINE","N-Nitrosodibutylamine","N-butyl-N-nitrosobutan-1-amine","CCCCN(CCCC)N=O",-1.3288,13542,"NN-dibutylnitrous amide","NN-dibutylnitrous amide","<I>N</I><I>N</I>-dibutylnitrous amide","NN-dibutylnitrous amide","NN-dibutylnitrous amide","NN-dibutylnitrous amide","InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H21-2H3","YGJHZCLPZAZIHH-UHFFFAOYSA-N","C8H18N2O",158.24,"CCCCN(CCCC)N=O","https://pubchem.ncbi.nlm.nih.gov/compound/13542","Validation"
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"Row710",0,0,0,0,1,0,0,0,0,0,0,6,1,4,0.4,0,6,13,14,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,134.224,5.59267,24,10,24,10,1,0,0,110.039,23.5168,0.979869,3,0.0481125,6.06843,1.66667,1.83463,12,31.2574,23.2,0.301437,14.9241,0.621837,22.3686,0.932026,22.5911,0.941296,28.96,1.20667,16.8722,0.703008,46,82,76,6,135,20,480,636,400,643,9.82989,13.9284,116,2.57778,22.8167,17.2143,89.8333,0,121,8.60714,1.39303,210,655,7.27778,27.5857,320,91.6667,91.6667,91.6667,91.6667,91.6667,91.6667,91.6667,2.35556,3.8007,3.8007,3.8007,3.8007,3.8007,3.8007,3.8007,0.355046,0.234954,2.23269,29.9282,18.5,1.85,7.56048,4.73638,4.06384,3.13353,2.33458,1.3943,0.756048,0.473638,0.312603,0.208902,0.145911,0.0871439,6.93916,3.79869,2.78349,1.879,1.24249,0.600847,0.693916,0.379869,0.214115,0.125266,0.0776557,0.0375529,7.56048,4.73638,4.06384,3.13353,2.33458,1.3943,1.13961,28.4183,2.09745,48.1883,18.9546,7.32923,2.87001,1.60386,2.1035,84,44,4.4,0.88,3.84,18,52,14,0.567143,0.332035,0.159964,0.0716494,1,2,0.664386,1.92193,2.2475,5.32533,101.137,617.738,2.72193,3.29476,1.89546,3.60527,2.25889,1.59959,16.5348,0.555497,0.778646,1.7553,0.979869,23.5168,0.213714,3.60509,0.206076,1.76964,42.4715,0.385967,2.81532,0.372174,2.94812,70.7549,0.642998,1.63684,0.620019,3.57393,85.7744,0.779491,1.01103,0.751634,3.90727,93.7744,0.852192,0.677694,0.821737,3.90727,93.7744,0.852192,0.677694,0.821737,2.26718,1.79176,19.3053,19.3053,19.3053,19.3053,19.3053,19.3053,19.3053,0,0.0000000000000106581,0,0,0,0,0,38.6107,38.6107,38.6107,38.6107,38.6107,38.6107,38.6107,0,0,25.1905,0,0,0,0,0,0,0,0,0,25.1905,0,0,0,0,0,0,0,13,15,16,16,11,3,1,0,0,38.25,58.875,89.4375,67.5,22.7813,7.59375,0,0,95,330.938,3.48355,2.66031,19.398,10.1695,10.5034,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,51,117,262,600,1073,10,20,0,72,0,314,11.1749,14.6649,14.483,10.0218,4.57459,1.86153,0.545787,0.0633856,14.9241,20.9197,23.0658,20.7946,14.674,7.15382,2.85255,1.11336,23.0931,39.5156,45.2439,50.2285,46.6143,32.0971,10.8592,7.87177,20.4233,28.9414,30.6048,25.4817,16.9697,7.78102,2.96636,1.1845,1.10724,1.04368,0.862181,0.610542,0.533943,0.355213,0,0,0.221466,0.288737,0.508183,1.1455,0.899989,2.63006,0,0,0.515279,0.591762,0.7875,1.25123,1.11765,2.19481,0,0,0.864524,0.90202,0.984265,1.14506,1.11671,1.41776,0,0,0.0496248,0.0551387,0.0658601,0.0656413,0.0918979,0,0,0,0.410358,0.455954,0.544612,0.542802,0.759923,0,0,0,0.883416,0.981574,1.17244,1.16854,1.63596,0,0,0,0.124105,0.222752,0.275788,0.295487,0.206841,0,0,0,2.5,1.33333,0.6875,0.453333,0.118056,0,0,0,0,0,0.277778,0.148148,0.0763889,0.0503704,0.0131173,0,0,0,0,0,0.565803,6.32453,6.19853,6.16548,6.10194,5.99974,5.999,5.89698,5.8326,20.904,20.778,20.745,20.6814,20.5792,20.5785,20.4765,20.4121,2.79453,2.66853,2.63548,2.57194,2.46974,2.469,2.36698,2.3026,1.53534,1.27731,1.24541,1.16878,1.11631,1.02323,1.00099,0.936816,8.66327,7.75618,7.41421,6.90709,6,6,5.09291,4.58579,23.2428,22.3357,21.9937,21.4866,20.5795,20.5795,19.6724,19.1653,5.13327,4.22618,3.88421,3.37709,2.47,2.47,1.56291,1.05579,4.02028,3.05559,2.75351,2.04511,1.31368,1.17105,1.14522,0.484916,3,1,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.960253,0.6,3.56226,"874-41-9","1,3-DIMETHYL-4-ETHYLBENZENE","1,3-Dimethyl-4-ethylbenzene","1-Ethyl-2,4-dimethylbenzene","CCc1ccc(C)cc1C",-0.0685,13403,"1-ethyl-24-dimethyl-benzene","1-ethyl-24-dimethylbenzene","1-ethyl-24-dimethylbenzene","1-ethyl-24-dimethylbenzene","1-ethyl-24-dimethyl-benzene","1-ethyl-24-dimethyl-benzene","InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H4H21-3H3","MEMBJMDZWKVOTB-UHFFFAOYSA-N","C10H14",134.22,"CCC1=C(C=C(C=C1)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/13403","Validation"
"Row717",0,0,0,0,1,0,0,0,0,0,0,6,1,12,0.666667,0,6,21,21,0,0,0,0,11,5,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,271.388,6.95867,39,18,39,18,1,0,0,206.131,64.2286,1.64689,4,0.00347222,11.3259,1.74194,1.87614,21,77.7388,77.1111,0.297368,24.0778,0.617379,37.8235,0.969834,38.4575,0.986089,48.312,1.23877,22.9586,0.588683,80,216.024,128,7,328.063,39.5,2706,4105.72,2464,5442.33,18.4091,105.943,694,4.53595,52.2251,33.9824,617.167,0,1208.5,16.9912,3.60838,962,4207,21.9152,114.889,1578,522.348,522.514,659.893,544.633,542.012,535.675,684.607,2.31592,2.05738,2.05713,1.83647,2.02316,2.02686,2.03651,2.14844,1.66206,1.50603,15.1693,106.282,36.9815,2.05453,13.3805,8.6514,7.19232,4.84801,3.99083,2.92793,0.743359,0.480633,0.326923,0.202001,0.133028,0.0861156,12.1733,7.17261,4.81489,2.57132,1.6218,0.998101,0.676295,0.398478,0.218858,0.107138,0.0540601,0.0293559,13.1448,8.27961,6.86378,4.54445,3.72258,2.67498,1.19544,60.7794,3.02721,109.52,45.9392,15.3177,8.37707,6.13757,7.12873,301,156,8.66667,1.37037,15.4568,54,416,66,0.537963,0.278906,0.153752,0.0871867,0.833333,2,0.463325,2.55773,3.24348,7.02343,496.253,4874.26,3.72548,4.13106,1.92513,4.4477,3.11043,1.96065,41.7066,0.383944,0.596204,1.05972,1.64689,64.2286,0.311592,3.63851,0.305414,2.54245,99.1554,0.481032,2.74296,0.471494,4.23362,165.111,0.801002,1.05178,0.78512,4.21426,164.356,0.79734,1.07114,0.781531,4.43875,173.111,0.839813,0.846655,0.823161,4.43875,173.111,0.839813,0.846655,0.823161,2.30927,1.79176,61.6689,61.6887,77.5934,82.0027,64.1944,63.8307,63.1802,1.58929,1.58701,-0.546737,-1.40639,1.07627,1.14254,1.18946,122.416,122.459,155.734,165.816,127.654,126.851,125.568,0,0,54.6926,0,0,0,0,0,0,0,0,0,54.6926,0,0,0,0,0,0,0,22,24,30,34,35,32,27,20,14,48.75,82.875,128.188,140.125,138.563,126,86.0625,64.6875,290,967.188,3.33513,7.63561,35.3085,18.1122,18.2624,12,32,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,40,86,196,432,998,1788,18,36,0,124,0,504,25.4547,32.8843,30.5288,33.2632,28.5004,28.7488,21.287,16.8247,22.5992,30.009,31.9465,31.4184,30.7591,30.5621,28.4763,24.6867,40.8058,71.0886,77.409,83.434,71.6956,72.8619,71.5017,69.5503,31.6404,42.6844,45.232,44.9152,43.0274,43.8834,38.6692,28.9512,-0.0648537,0.169528,-0.035149,-0.1933,0.117874,0.292109,0.146653,0.271103,0.382573,0.478752,0.190671,0.193514,0.30103,0.466184,1.11821,0.790359,0.53786,0.541698,0.375421,0.417408,0.546973,0.742948,1.15534,0.98061,0.70285,0.722106,0.632338,0.830101,0.724827,0.923136,0.760917,0.86999,0.525308,0.386069,0.528848,0.567122,0.499736,0.695729,0.352463,0.397865,0.412437,0.368898,0.683835,0.874074,0.997381,0.901598,0.592155,0.479324,0.595289,0.474261,0.962533,1.31861,1.48353,1.49812,0.774416,0.922053,2.35885,1.7412,2.2525,2.91573,1.83902,1.98142,1.25464,1.27357,4,0.666667,1.1875,0.693333,0.548611,0.34449,0.137153,0.106828,0.075625,0.0330579,0.235294,0.0392157,0.0698529,0.0407843,0.0322712,0.0202641,0.00806781,0.00628399,0.00444853,0.00194458,0.458427,16.0022,8.01103,7.09401,7.03359,7.02511,7.00729,7.00514,6.15092,24.4347,20.7374,20.7219,20.6003,20.5851,20.5826,20.5823,20.5792,3.48203,3.09472,2.99717,2.98358,2.94714,2.94274,2.72887,2.61252,0.931929,0.91408,0.613868,-0.00555385,-0.00651541,-0.0194386,-0.0264144,-0.0641836,16.1994,9.15667,8.78398,8.37195,8.05173,7.69559,7.58271,6.8898,24.9102,22.0904,22.0787,21.6301,21.0611,20.8559,20.8075,20.6183,5.38402,4.6345,4.54146,4.41478,4.03465,3.8142,3.41046,3.08603,3.97201,3.24305,2.81265,2.69661,2.3645,2.04272,2.03751,1.9137,4,3,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,2,1,0,0,2,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,4.39232,-0.59989,0.333333,-0.443294,"841-06-5","METHOPROPTRYNE","Methoprotryne","N-(3-methoxypropyl)-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine","COCCCNc1[n]c([n]c(NC(C)C)[n]1)SC",-6.5452,13290,"N2-isopropyl-N4-(3-methoxypropyl)-6-methylsulfanyl-135-triazine-24-diamine","N4-(3-methoxypropyl)-6-(methylthio)-N2-propan-2-yl-135-triazine-24-diamine","4-<I>N</I>-(3-methoxypropyl)-6-methylsulfanyl-2-<I>N</I>-propan-2-yl-135-triazine-24-diamine","4-N-(3-methoxypropyl)-6-methylsulfanyl-2-N-propan-2-yl-135-triazine-24-diamine","N4-(3-methoxypropyl)-6-methylsulfanyl-N2-propan-2-yl-135-triazine-24-diamine","isopropyl-[4-(3-methoxypropylamino)-6-(methylthio)-s-triazin-2-yl]amine","InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H5-7H21-4H3(H21213141516)","DDUIUBPJPOKOMV-UHFFFAOYSA-N","C11H21N5OS",271.39,"CC(C)NC1=NC(=NC(=N1)NCCCOC)SC","https://pubchem.ncbi.nlm.nih.gov/compound/13290","Validation"
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"Row731",0,0,0,0,1,0,0,0,0,0,0,6,1,6,0.5,0,6,15,1,0,0,0,0,6,0,1,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184.067,14.159,13,12,13,12,1,0,5,48.1057,20.9863,1.61433,6,0.037037,6.59167,1.5,1.73205,21,40.2265,29,0.248965,10.2993,0.792253,15.7608,1.21237,16.6802,1.28309,16.088,1.23754,10.1711,0.782389,60,366,120,9,604,32.5,696,2302,570,5359,11.4436,72,174,2.63636,31.6,22.9,136,0,178.5,11.45,0.872678,318,1005,10.1714,39.9714,486,117.875,116.074,147.458,116.42,115.576,114.512,285.57,2.76025,4.02581,4.04215,3.72461,4.03906,4.04677,4.05632,4.91826,3.95574,4.16074,45.88,16.7523,56,4.66667,9.4641,5.4641,5.1547,4.97607,2.87293,1.65869,0.788675,0.455342,0.286372,0.207336,0.119706,0.0691121,5.33704,2.66852,1.91852,1.18663,0.593316,0.296658,0.444753,0.222376,0.106584,0.049443,0.0247215,0.0123607,9.4641,5.4641,5.1547,4.97607,2.87293,1.65869,0.66713,37.6921,2.11963,68.5443,15.9001,8.94925,2.72126,1.1798,2.02944,102,54,4.5,0.5,5,24,60,10,0.619048,0.403361,0.166428,0.0689825,0.25,2,0.597494,1,2.13392,5.91029,140.839,1028.39,1,3.56341,1,3.7312,2.2406,1.74282,21.5979,0.604932,0.828204,2.04414,1.61433,20.9863,0.436254,2.08611,0.403583,1.61433,20.9863,0.436254,2.08611,0.403583,2.28778,29.7412,0.618246,1.41266,0.571946,2.66123,34.5959,0.719165,1.03921,0.665307,3.08505,40.1057,0.8337,0.615385,0.771264,3.08505,40.1057,0.8337,0.615385,0.771264,2.41421,1.79176,20.2582,19.9268,25.7698,52.0449,19.9899,19.8332,19.6376,1.91667,2.08816,-0.900734,-14.0543,2.0552,2.13562,2.23693,38.5997,37.7654,52.4403,118.144,37.9245,37.5307,37.0383,0,0,31.3333,0,0,0,0,0,0,0,0,0,31.3333,0,0,0,0,0,0,0,18,24,24,24,18,6,0,0,0,56.25,84.375,126.563,121.5,45.5625,0,0,0,138,492.75,3.57065,3.99997,22.8975,12.1625,12.4892,0,0,0,0,0,0,0,0,0,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,0,0,0,0,0,0,0,0,0,12,30,72,174,420,1014,1734,12,24,0,96,0,468,15.3524,24.5652,35.8704,23.8952,7.46002,0.132741,0,0,10.199,14.2469,14.195,7.70228,2.10476,0.227406,0,0,16.6461,25.6073,38.0636,28.6961,11.1643,1.48424,0,0,12.9661,15.8282,11.895,4.41833,1.00145,0.100924,0,0,0.0748174,-0.268607,-0.156014,-0.0715695,0.812316,0,0,0,-0.14868,-0.317806,-0.0060315,0.2278,1.11166,0,0,0,0.373799,0.106325,-0.0704168,-0.202973,0.0226748,0,0,0,-0.198847,-0.38585,0.0705482,0.412847,1.58555,0,0,0,0.879928,1.17324,1.02057,0.906072,0.0522879,0,0,0,0.714311,0.952414,1.04524,1.11486,0.801106,0,0,0,0.828029,1.10404,1.09765,1.09285,0.529645,0,0,0,0.977728,1.30364,1.141,1.01902,0.0825935,0,0,0,3,2.66667,1.5,0.906667,0,0,0,0,0,0,0.272727,0.242424,0.136364,0.0824243,0,0,0,0,0,0,0.733939,9.00873,9.00316,9.00299,9.00277,9.00265,8.00611,6.29764,6.14384,20.8843,20.7292,20.7291,20.4313,20.4312,20.2823,14.7081,13.3081,3.93485,3.92807,3.92733,3.9264,3.92595,3.47268,2.76043,2.60893,1.24451,1.09976,0.646219,0.290196,0.285454,0.284026,0.282487,0.280781,9.72656,9.44949,9.37496,9.22474,9.19337,8.54039,7.5828,6.77526,23.1336,21.9278,21.9203,19.531,19.5158,18.341,14.5315,13.1998,5.5218,4.81369,4.75481,4.25253,4.20217,4.00526,3.23915,2.80105,4.09918,2.99656,2.97941,1.58509,1.31546,1.22903,0.873884,0.775776,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,0.0879274,0.5,3.69314,"771-61-9","PENTAFLUOROPHENOL","Pentafluorophenol","2,3,4,5,6-Pentafluorophenol","Oc1c(F)c(F)c(F)c(F)c1F",0.4639,13041,"23456-pentafluorophenol","23456-pentafluorophenol","23456-pentafluorophenol","23456-pentafluorophenol","23456-pentakis(fluoranyl)phenol","23456-pentafluorophenol","InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H","XBNGYFFABRKICK-UHFFFAOYSA-N","C6HF5O",184.06,"C1(=C(C(=C(C(=C1F)F)F)F)F)O","https://pubchem.ncbi.nlm.nih.gov/compound/13041","Validation"
"Row732",0,0,0,0,1,0,0,0,0,0,0,6,1,4,0.4,0,6,13,11,0,0,0,0,8,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,170.717,8.12936,21,10,21,10,1,0,1,92.2387,30.1849,1.43738,3,0.051031,5.95064,1.64384,1.81315,11,31.117,22.8,0.294811,14.8448,0.706894,19.6824,0.937255,19.7449,0.940235,25.004,1.19067,15.9596,0.75998,48,63.8025,86,7,114.743,19.6667,478,556.025,400,477.346,9.80931,18.1108,114,2.53333,23.0167,17.4,91.8333,0,116.5,8.7,1.72568,198,611,8.52857,29.6381,296,61.9706,61.8824,83.1871,108.041,111.155,113.608,74.9471,2.38921,4.28948,4.29207,3.95191,3.55873,3.49065,3.46039,3.88432,2.11222,0.534894,4.36806,14.1713,17.3117,1.73117,7.61288,4.60517,4.70096,2.82992,1.96861,1.36908,0.761288,0.460517,0.335783,0.202137,0.140615,0.0977916,8.02065,7.36152,9.19548,3.82115,2.19755,1.26379,0.802064,0.736152,0.65682,0.27294,0.156968,0.090271,7.11288,3.89784,3.48983,2.23472,1.54775,1.07148,2.20846,37.5357,2.07225,48.6812,19.6096,8.04857,2.90551,2.25609,2.33852,78,41,4.1,0.72,3.44,16,68,12,0.590833,0.2975,0.12865,0.0621546,0.666667,2,0.664386,1.57095,2.18113,5.33173,98.151,607.817,2.44644,3.30107,1.48548,3.62978,2.17789,1.59963,16.5145,0.567733,0.788383,1.84743,1.43738,30.1849,0.327248,2.95494,0.313498,1.93216,40.5753,0.439894,2.46016,0.421412,2.68402,56.3644,0.611071,1.7083,0.585396,3.04638,63.974,0.69357,1.34594,0.664429,3.17757,66.7289,0.723437,1.21475,0.693041,3.17757,66.7289,0.723437,1.21475,0.693041,2.28825,1.79176,12.6957,12.6785,17.0869,16.9751,22.4293,23.1046,23.6489,1.21849,1.23355,0.219048,0.540389,-0.149067,-0.172589,-0.320174,25.1032,25.0761,33.9548,34.0688,45.0076,46.3817,47.618,0,0,25.8381,0,0,0,0,0,0,0,0,0,25.8381,0,0,0,0,0,0,0,14,14,14,14,8,6,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,90,296.938,3.29931,2.33332,19.2995,10.1888,10.5139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,24,52,123,272,639,1130,10,20,0,76,0,344,20.84,24.5905,21.3331,14.9834,7.08466,1.0036,0.0422571,0,17.5802,24.2799,24.8124,19.1543,11.8806,4.6819,0.742237,0,19.3363,32.9457,43.9074,42.1718,33.6791,19.2194,5.24785,0,14.6551,26.3994,30.8871,23.5988,15.9506,5.92146,0.789665,0,-0.0243038,0.431537,0.429068,0.525697,0.76706,0,0,0,0.105319,0.462581,0.566334,0.777709,0.927545,0,0,0,0.820031,0.71241,0.807077,0.921579,0.902583,0,0,0,0.750229,0.473665,0.438485,0.518467,0.486684,0,0,0,0.477925,0.96695,0.978553,1.30038,1.24141,0,0,0,0.234356,0.478168,0.347963,0.467327,0.480604,0,0,0,1.02238,1.11983,0.807117,1.10571,1.16972,0,0,0,1.89677,1.14014,1.07898,1.15267,0.711447,0,0,0,3,1.33333,0.6875,0.248889,0.1875,0,0,0,0,0,0.333333,0.148148,0.0763889,0.0276543,0.0208333,0,0,0,0,0,0.606358,17.004,14.0002,6.30278,6.148,6.14759,5.999,5.99796,5.85,38.795,22.4486,20.8824,20.7275,20.7273,20.5791,20.5785,20.4295,3.28812,2.77508,2.62241,2.618,2.50135,2.469,2.32427,2.32,1.53219,1.53,1.23495,1.232,1.09094,1.07978,1.063,-0.0333414,17.3268,14.0413,8.42457,7.22474,7.18531,6,5.75839,4.77526,39.016,23.0201,22.3936,21.8042,21.7849,20.5795,20.4676,19.3548,5.02636,4.28568,3.69474,3.59097,2.93187,2.47,1.40125,1.24526,3.90734,3.05225,2.60674,2.51928,1.66242,1.60913,1.064,0.883702,2,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.768202,0.6,3.52688,"768-33-2","CHLORODIMETHYLPHENYLSILANE","Silane, chlorodimethylphenyl-","chloro-dimethyl-phenylsilane","C[Si](C)(Cl)c1ccccc1",-0.1403,13029,"chloro-dimethyl-phenyl-silane","chloro-dimethyl-phenylsilane","chloro-dimethyl-phenylsilane","chloro-dimethyl-phenylsilane","chloranyl-dimethyl-phenyl-silane","chloro-dimethyl-phenyl-silane","InChI=1S/C8H11ClSi/c1-10(29)8-6-4-3-5-7-8/h3-7H1-2H3","KWYZNESIGBQHJK-UHFFFAOYSA-N","C8H11ClSi",170.71,"C[Si](C)(C1=CC=CC=C1)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13029","Validation"
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"Row777",0,0,0,1,0,0,0,0,0,0,0,5,1,2,0.285714,0,5,9.5,9,0,0,0,0,6,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,113.203,7.0752,16,7,16,7,1,0,0,64,19.9609,1.24756,2,0.117851,4.27667,1.68,1.84218,4,17.1196,11.7143,0.328192,10.3525,0.647033,15.0078,0.93799,15.0769,0.942308,19.36,1.21,13.2801,0.830005,32,52.0625,50,5,68.25,14,186,230.563,142,185,6.40598,5.47723,41,1.95238,13.0833,10.7667,31.2,0,34,5.38333,1.10143,78,197,4.06667,11.9833,117,25.8125,25.809,30.8426,31.2306,30.7024,31.5505,25.6329,2.25715,5.74603,5.7463,5.30355,5.2649,5.31731,5.2324,5.76025,1.19753,0.280864,2.39506,8.6156,11.8889,1.69841,5.27602,3.28769,3.0234,1.957,1.49162,0.638071,0.753717,0.469671,0.335933,0.217445,0.149162,0.127614,6.1547,3.91068,4.56538,2.66068,2.07735,0.75,0.879243,0.558669,0.507265,0.295631,0.207735,0.15,5.04032,3.01553,2.48021,1.55267,1.10553,0.480936,1.67601,23.8086,1.79454,27.4216,13.6515,4.85052,1.66434,1.03161,1.15327,42,22,3.14286,0.489796,1.87755,10,12,5,0.571429,0.289796,0.141429,0.0458309,1,2,0.802101,1.37878,1.71704,4.25951,36.0579,174.64,1.55666,2.78472,1.55666,3.00536,1.88859,1.30731,8.49884,0.605268,0.782799,2.05144,1.24756,19.9609,0.311889,2.75244,0.29637,2.125,34,0.53125,1.875,0.504816,2.53064,40.4902,0.63266,1.46936,0.60118,2.53064,40.4902,0.63266,1.46936,0.60118,2.53064,40.4902,0.63266,1.46936,0.60118,2.53064,40.4902,0.63266,1.46936,0.60118,2.19869,1.60944,7.84554,7.8446,9.23857,7.79801,9.35036,9.19831,9.44293,0.625,0.625399,0.0555555,0.645333,0.0116279,0.0714286,-0.0245901,15.7949,15.7944,18.4216,15.767,18.6891,18.3252,18.9104,0,12.7833,0,0,0,0,0,0,0,0,0,12.7833,0,0,0,0,0,0,0,0,9,9,10,5,0,0,0,0,0,25.875,41.0625,23.625,0,0,0,0,0,47,124.313,2.64495,0.871735,13.4535,7.22969,7.72632,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,16,34,77,165,371,677,7,14,0,50,10,200,11.2344,16.7274,6.97418,2.2735,0.545787,0.0633856,0,0,10.6054,14.7111,12.3878,7.65595,2.85255,1.11336,0,0,15.6428,25.7782,26.0251,26.3381,10.8592,7.87177,0,0,19.1254,27.0667,19.6734,9.2226,2.96636,1.1845,0,0,0.548386,0.533992,0.113971,0.041322,0,0,0,0,0.0651299,0.550438,0.52018,2.9563,0,0,0,0,0.436036,0.825924,0.868304,2.31206,0,0,0,0,0.465731,0.758882,0.328034,0.478895,0,0,0,0,1.05497,1.3271,0.0529558,0,0,0,0,0,0.545191,0.255469,1.00458,0,0,0,0,0,1.09842,0.664149,2.23689,0,0,0,0,0,1.05132,1.94485,0.136849,0,0,0,0,0,2,0.666667,0.569444,0,0,0,0,0,0,0,0.333333,0.111111,0.0949074,0,0,0,0,0,0,0,0.539352,16.0045,6.25793,6.15096,6.04497,5.95337,5.8446,5.74367,0,24.4407,20.8349,20.7305,20.6237,20.5329,20.4202,20.3232,0,2.84762,2.63179,2.62096,2.49499,2.42337,2.2476,2.21367,0,3.02778,1.62313,1.4935,1.30571,1.16516,1.02338,1.01734,0,16.2989,8.016,7.33503,6.39672,5.56907,4.51311,3.87115,0,25.1887,22.3644,21.9145,20.9239,20.1486,18.9153,18.4507,0,5.11971,3.80503,3.36175,2.51534,2.03907,0.341155,0.297939,0,4.48783,2.73222,2.6283,1.3871,0.773603,0.748562,0.554417,0,2,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.24793,-0.802101,0.714286,2.88765,"638-02-8","2,5-DIMETHYLTHIOPHENE","2,5-Dimethylthiophene","2,5-Dimethylthiophene","Cc1ccc(C)[s]1",0.9938,12514,"25-dimethylthiophene","25-dimethylthiophene","25-dimethylthiophene","25-dimethylthiophene","25-dimethylthiophene","25-dimethylthiophene","InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H1-2H3","GWQOOADXMVQEFT-UHFFFAOYSA-N","C6H8S",112.19,"CC1=CC=C(S1)C","https://pubchem.ncbi.nlm.nih.gov/compound/12514","Validation"
"Row781",0,0,0,0,1,0,0,0,0,0,0,6,1,12,0.666667,0,6,21,30,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,246.442,5.1342,48,18,48,18,1,0,0,268.078,45.8128,0.954434,8,0.00617284,10.1752,1.54286,1.75996,29,73.9509,62.1111,0.230201,28.5516,0.594825,44.6118,0.929412,44.9393,0.936235,57.888,1.206,30.6767,0.639098,88,126,180,11,262,36,2148,2468,1872,2391,17.3196,928.586,559,3.65359,57.1762,37.281,469.5,0,760,18.6405,1.59649,847,3128,22.5556,108.54,1370,478,478,478,478,478,478,478,2.91495,2.54647,2.54647,2.54647,2.54647,2.54647,2.54647,2.54647,0.721192,0.472222,6.78361,127.82,32,1.77778,14.033,8.2518,8.10289,5.61377,4.39392,3.69295,0.779612,0.458433,0.31165,0.17543,0.109848,0.073859,13.4641,7.4282,6.72884,3.77671,2.66839,2.11902,0.748006,0.412678,0.258802,0.118022,0.0667098,0.0423803,14.033,8.2518,8.10289,5.61377,4.39392,3.69295,1.23803,49.5108,2.66936,123.446,27.5489,15.2788,5.90784,3.37995,5.01472,204,108,6,0.888889,11.4568,47,272,28,0.598148,0.339432,0.178307,0.111889,0.75,2,0.463325,1.83659,2.71118,7.09252,414.811,3964.72,1.53049,4.14103,1.53049,4.35021,2.64857,1.9824,41.11,0.51181,0.739597,1.61315,0.954434,45.8128,0.170894,4.63053,0.168259,1.64316,78.8715,0.294211,3.94181,0.289674,2.20915,106.039,0.395553,3.37581,0.389454,2.20915,106.039,0.395553,3.37581,0.389454,2.20915,106.039,0.395553,3.37581,0.389454,2.20915,106.039,0.395553,3.37581,0.389454,2.43828,1.79176,55.7248,55.7248,55.7248,55.7248,55.7248,55.7248,55.7248,-0.0000000000000852651,-0.0000000000000355271,-0.0000000000000852651,-0.0000000000000852651,-0.0000000000000852651,-0.0000000000000852651,-0.0000000000000852651,111.45,111.45,111.45,111.45,111.45,111.45,111.45,0,0,51.8667,0,0,0,0,0,0,0,0,0,51.8667,0,0,0,0,0,0,0,26,32,40,50,50,42,16,8,0,65.25,109.875,183.563,223.875,231.188,101.25,60.75,0,300,1052.25,3.5075,8.48198,34.6576,18.1297,18.3332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,44,102,250,600,1470,2502,18,36,0,140,0,648,20.5177,29.5259,34.54,36.4919,34.2748,25.4157,15.4039,4.70435,28.5516,43.0377,54.479,60.9755,63.5999,60.171,48.2607,28.7583,46.0567,84.4003,109.846,134.192,142.895,160.736,168.533,128.856,34.4182,53.4417,68.5142,74.3764,72.9361,64.3632,49.9204,30.0482,1.10335,1.15129,1.08252,0.871624,0.704679,0.561583,0.561583,0,0.319546,0.367651,0.263713,0.403408,0.882,1.38817,2.06755,0,0.549492,0.600103,0.56162,0.703141,1.04012,1.37753,1.81456,0,0.857262,0.882089,0.884111,0.95193,1.06812,1.1761,1.30859,0,0.0389167,0.0538847,0.0652191,0.0817251,0.0700501,0.0350251,0,0,0.305381,0.422836,0.511777,0.641301,0.549687,0.274843,0,0,0.647668,0.896771,1.0854,1.3601,1.1658,0.582901,0,0,0.111735,0.309419,0.416116,0.335204,0.15471,0,0,0,5,2.66667,1.75,1.88444,1.16667,0.326531,0,0,0,0,0.294118,0.156863,0.102941,0.11085,0.0686274,0.0192077,0,0,0,0,0.752606,6.33521,6.22709,6.19762,6.16926,6.14448,6.11596,6.09017,5.999,20.9147,20.8066,20.7771,20.7488,20.724,20.6955,20.6697,20.5785,2.80521,2.69709,2.66762,2.63926,2.61448,2.58596,2.56017,2.469,1.063,1.063,1.063,1.063,0.900865,0.8999,0.893687,0.888317,8.78546,8.09816,7.81808,7.60211,7.22474,6.96738,6.7287,6,23.365,22.6777,22.3976,22.1816,21.8042,21.5469,21.3082,20.5795,5.25546,4.56816,4.28808,4.07211,3.69474,3.43738,3.1987,2.47,4.11928,3.32977,3.03045,2.68939,2.3389,2.20196,1.92415,1.46877,8,0,4,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.981638,0.333333,5.65648,"635-11-0","BENZENE, 1,2,4,5-TETRAKIS(1-METHYLETHYL)-",,,"CC(C)c1cc(C(C)C)c(cc1C(C)C)C(C)C",-2.699,69456,"1245-tetraisopropylbenzene","1245-tetra(propan-2-yl)benzene","1245-tetra(propan-2-yl)benzene","1245-tetra(propan-2-yl)benzene","1245-tetra(propan-2-yl)benzene","1245-tetraisopropylbenzene","InChI=1S/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H1-8H3","ROXLYQQDLJJEBE-UHFFFAOYSA-N","C18H30",246.4,"CC(C)C1=CC(=C(C=C1C(C)C)C(C)C)C(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/69456","Validation"
"Row782",0,0,0,1,0,0,0,0,0,0,0,6,1,2,0.25,1,5,11.5,4,0,0,0,0,5,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,110.093,9.17446,12,8,12,8,1,0,0,43.0195,21.4099,1.78416,2,0.0833333,4.96981,1.71429,1.86121,6,21.7963,15.5,0.325373,8.59444,0.716204,12.3294,1.02745,12.7004,1.05837,15.44,1.28667,9.00188,0.750157,36,145,54,5,200,18.5,270,664,217,1063,7.6772,7.68115,62,2.21429,16,12.7333,51,0,57,6.36667,1.63146,106,286,6.12381,18.0833,159,43.7679,43.7785,49.5444,43.5109,43.2903,43.0219,63.1165,2.24204,4.87198,4.87147,4.56457,4.88605,4.89452,4.91077,5.38409,2.64352,2.99954,11.4539,24.1561,25.3333,3.16667,5.98313,3.80453,3.28855,2.34264,1.62406,0.638071,0.747891,0.475566,0.328855,0.212967,0.147642,0.106345,4.03473,2.11488,1.32768,0.7729,0.427054,0.116073,0.504341,0.26436,0.132768,0.0702636,0.0388231,0.0193455,5.98313,3.80453,3.28855,2.34264,1.62406,0.638071,0.793079,24.436,1.92677,33.4739,15.2451,5.06654,1.80235,0.965179,1.14146,51,27,3.375,0.625,2.5,11,36,8,0.563095,0.31014,0.138938,0.0400075,1,2,0.75,1.40564,1.92417,4.65534,53.8769,288.631,2.25,2.9771,1.75,3.43628,2.01532,1.42129,11.9384,0.620792,0.835497,2.07349,1.78416,21.4099,0.497679,1.8008,0.451207,2.62581,31.5098,0.732452,0.959148,0.664058,3.4183,41.0195,0.95351,0.166667,0.864473,3.58496,43.0195,1,0.000000000000000444089,0.906622,3.58496,43.0195,1,0.000000000000000444089,0.906622,3.58496,43.0195,1,0.000000000000000444089,0.906622,2.21051,1.60944,11.2366,11.2394,12.7918,16.5809,11.171,11.1074,11.0427,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,21.8303,21.8378,25.9172,36.3652,21.6634,21.4856,21.3283,0,15.4833,0,0,0,0,0,0,0,0,0,15.4833,0,0,0,0,0,0,0,0,10,11,11,6,4,0,0,0,0,30.375,45.5625,30.375,30.375,0,0,0,0,58,175.438,3.02478,1.32416,15.4201,8.22671,8.61594,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,39,87,191,424,775,8,16,0,56,10,226,9.35991,12.5382,8.59589,5.90841,0.622034,0.0140857,0,0,8.25209,10.5913,7.65549,4.80746,1.83278,0.247412,0,0,13.2898,19.0433,19.0145,13.0131,7.98536,1.74928,0,0,12.2751,15.3407,9.71857,5.0239,1.8405,0.263222,0,0,0.0629369,-0.0856798,0.422012,-0.445907,0,0,0,0,0.365594,0.227208,0.495696,1.39197,0,0,0,0,0.805556,0.592262,0.531684,0.592412,0,0,0,0,0.638285,0.807133,1.03626,1.17457,0,0,0,0,0.167949,0.145827,0.190416,0.356796,0,0,0,0,0.284975,0.493822,0.509086,0.894523,0,0,0,0,0.578523,0.894335,0.804709,0.302305,0,0,0,0,1.44114,1.58681,0.747828,1.51812,0,0,0,0,1.5,0.888889,0.277778,0.25,0,0,0,0,0,0,0.214286,0.126984,0.0396825,0.0357143,0,0,0,0,0,0,0.416667,8.02863,7.99917,7.04452,6.23415,6.11681,5.97858,5.84765,5.75049,20.8334,20.7037,20.585,20.4627,20.3313,15.5895,14.7094,14.7014,3.51524,3.45917,3.02274,2.68074,2.5823,2.42641,2.29408,2.21931,1.64395,1.51925,1.41419,1.29042,1.13547,0.651013,0.4119,-0.0311951,9.18501,8.64782,8,7.14726,6.86235,5.16369,4.17147,3.8224,22.8075,21.8091,20.8295,19.9637,18.5425,15.0317,14.7102,14.2223,5.26044,4.68899,3.46,3.41155,3.25079,1.35712,0.554131,0.216991,3.81044,2.96047,1.95497,1.58029,1.47494,0.913502,0.597722,0.481458,0,0,0,0,0,0,0,3,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.52356,0.0952,0.625,0.223639,"634-97-9","PYRROLE-2-CARBOXYLIC ACID","2-Pyrrolecarboxylic acid","1H-Pyrrole-2-carboxylic acid","OC(=O)c1ccc[nH]1",-5.6472,12473,"1H-pyrrole-2-carboxylic acid","1H-pyrrole-2-carboxylic acid","1<I>H</I>-pyrrole-2-carboxylic acid","1H-pyrrole-2-carboxylic acid","1H-pyrrole-2-carboxylic acid","1H-pyrrole-2-carboxylic acid","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-36H(H78)","WRHZVMBBRYBTKZ-UHFFFAOYSA-N","C5H5NO2",111.1,"C1=CNC(=C1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/12473","Validation"
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"Row840",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,13,0,0,0,0,6,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,115.177,5.48463,21,8,20,7,0,0,0,92.2387,28.6232,1.36301,3,0.204124,3.17805,1.31507,1.48774,5,22.2715,16.5,0.346263,12.0451,0.573577,20.0941,0.956863,20.3117,0.967226,25.864,1.23162,11.4474,0.545113,34,84,62,4,126,17.5,242,442,159,454,7.75227,22.7156,66,2.35714,15.1667,11.7667,66,-7.65494,63.5,5.88333,2.09694,66,127,11.7667,28,66,60.8214,60.8261,63.4843,60.6761,60.6211,60.436,67.6631,3.38892,3.45933,3.4591,3.32536,3.46481,3.46959,3.47521,3.68982,1.57755,3.37937,9.78986,46.5516,21.4167,2.67708,6.78446,3.4165,4.15863,1.02062,1.22474,0,0.848057,0.488072,0.415863,0.204124,0.204124,0,5.69271,2.69991,2.86737,0.704561,0.64162,0,0.711588,0.385701,0.286737,0.140912,0.106937,0,6.78446,3.4165,4.15863,1.02062,1.22474,0,1.1571,21.3264,1.68943,29.2216,17.2451,7.63636,2.2704,6.85205,2.1672,45,28,3.5,0.625,2.875,12,36,8,0.593452,0.179504,0.097166,0,1,2,0.75,1.29879,1.95056,4.65387,54.6158,307.156,1.90564,2.97322,1.5,2.92269,1.95478,1.42258,18.3633,0.931875,1.26942,3.0046,1.36301,28.6232,0.310316,3.02931,0.310316,2.25857,47.43,0.51421,2.13374,0.51421,2.74806,57.7093,0.625652,1.64425,0.625652,2.91044,61.1192,0.662621,1.48188,0.662621,2.91044,61.1192,0.662621,1.48188,0.662621,3.14162,65.974,0.715253,1.2507,0.715253,2.14896,0.00000000000000244249,15.667,15.6682,16.354,17.4495,15.6297,15.6163,15.5686,0.392857,0.391739,-0.215195,-1.75301,0.419905,0.443124,0.471382,30.9412,30.9447,32.9232,36.6521,30.8396,30.7895,30.6658,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,6,0,0,0,0,0,0,6,9,0,0,0,0,0,0,36,43,1.19444,0.0789283,14.2791,8.53649,8.53649,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,17,32,78,147,359,648,8,14,0,54,0,224,8.61704,12.4988,9.10591,8.60954,2.36279,0.169028,0,0,10.8749,15.34,17.3589,13.9176,7.7351,2.96895,0,0,20.0933,35.0097,46.2635,55.5466,26.9018,20.9914,0,0,11.9241,16.6797,18.929,14.8546,7.45271,3.15866,0,0,0.581722,0.135547,0.360121,0.0869675,0,0,0,0,0.00641374,1.03974,0.0066794,1.04316,0,0,0,0,0.417201,1.00969,0.413413,0.922384,0,0,0,0,0.763368,1.05252,0.795353,1.21317,0,0,0,0,0.146643,0.0213276,0.180739,0.00753248,0,0,0,0,0.731224,0.432688,0.804611,0.830795,0,0,0,0,1.57171,0.368495,1.76053,0.778955,0,0,0,0,1.4412,1.95219,2.28791,1.59589,0,0,0,0,4,0.666667,0.75,0,0,0,0,0,0,0,0.571429,0.0952382,0.107143,0,0,0,0,0,0,0,0.77381,8.02196,7.01244,6.19325,6.11627,5.99929,5.999,5.86261,5.79518,20.7835,20.7088,20.5788,20.5785,20.4545,20.3828,15.5961,14.7027,3.50367,2.95931,2.64948,2.57546,2.46929,2.469,2.32404,2.25976,1.48076,1.24926,1.06329,1.063,1.02073,0.883551,0.412957,-0.0105477,8.92651,8.18904,6.86111,6.58882,6,6,4.53275,3.90176,22.5718,21.8834,20.5795,20.5795,19.5742,18.8453,15.3818,14.3702,4.90905,4.43194,2.93519,2.77315,2.47,2.47,0.900559,0.320103,3.30655,2.73324,1.27789,1.064,1.064,0.852942,0.808021,0.317024,3,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,3,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.0230994,0,0.561325,"625-04-7","Diacetonamine","2-Pentanone, 4-amino-4-methyl-","4-Amino-4-methylpentan-2-one","CC(=O)CC(C)(C)N",-0.699,69361,"4-amino-4-methyl-pentan-2-one","4-amino-4-methyl-2-pentanone","4-amino-4-methylpentan-2-one","4-amino-4-methylpentan-2-one","4-azanyl-4-methyl-pentan-2-one","4-amino-4-methyl-pentan-2-one","InChI=1S/C6H13NO/c1-5(8)4-6(23)7/h47H21-3H3","CQTRUFMMCCOKTA-UHFFFAOYSA-N","C6H13NO",115.17,"CC(=O)CC(C)(C)N","https://pubchem.ncbi.nlm.nih.gov/compound/69361","Validation"
"Row843",0,0,0,0,0,0,0,0,0,0,0,2,0,1,0.333333,2,0,5,3,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,57.0525,8.15036,7,4,6,3,0,0,0,19.6515,12.8966,1.84237,0,0.5,1.38629,1.33333,1.41421,1,6.35611,5,0.527046,4.52792,0.646846,7.16078,1.02297,7.35628,1.0509,9,1.28571,4.72274,0.674678,10,78,4,0,57,9.5,38,156,19,135,3.1609,3.16228,10,1.66667,4.33333,3.83333,10,-2.49877,7.5,1.91667,1.70711,10,15,3.83333,6,10,5.60714,5.60962,7.05391,5.51595,5.50739,5.37878,9.8183,1.97474,5.39265,5.39152,4.70709,5.42776,5.44037,5.485,6.56415,1.19444,1.88194,3.76389,3.90545,14.5,3.625,3.41421,1.91421,1,0.5,0,0,0.853553,0.638071,0.5,0.5,0,0,2.35546,0.874945,0.314894,0.0912871,0,0,0.588865,0.291648,0.157447,0.0912871,0,0,3.41421,1.91421,1,0.5,0,0,0.874945,12.7959,1.3342,6.78174,8,3.38961,2.38961,4.95628,2.02496,14,10,2.5,0.5,1,4,4,2,0.416667,0.166667,0,0,0.5,2,1,1,1.45915,2.44644,8.75489,24.4644,1,1.97095,2,1.84912,1.75,0.561193,6.05561,1.08938,1.32785,3.1324,1.84237,12.8966,0.656266,0.964984,0.614124,2.12809,14.8966,0.758039,0.67927,0.709362,2.12809,14.8966,0.758039,0.67927,0.709362,2.12809,14.8966,0.758039,0.67927,0.709362,2.12809,14.8966,0.758039,0.67927,0.709362,2.12809,14.8966,0.758039,0.67927,0.709362,1.61803,0.00000000000000155431,2.93035,2.93165,3.69759,5.1087,2.88132,2.87855,2.80864,0.392857,0.391739,-0.215195,-2.12218,0.419905,0.443124,0.471382,5.46784,5.47156,7.61037,12.3396,5.34274,5.31398,5.1459,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,10,19,1.9,0.101479,6.87132,4.77073,4.77073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,8,13,21,34,88,4,6,0,14,0,36,3.91608,2.86806,1.58381,0.335361,0,0,0,0,3.28588,2.71268,1.76996,0.754225,0,0,0,0,6.57895,8.61379,4.20648,3.93021,0,0,0,0,3.45677,2.86692,1.52068,0.470525,0,0,0,0,-0.948657,0.751469,-0.186703,0,0,0,0,0,0.0573528,-0.0284186,0.492425,0,0,0,0,0,0.137867,0.475197,0.180138,0,0,0,0,0,0.786191,0.917844,1.36434,0,0,0,0,0,0.132357,0.123233,0.0185558,0,0,0,0,0,0.8577,0.787205,2.53629,0,0,0,0,0,0.916579,1.54263,2.25354,0,0,0,0,0,3.08785,0.372796,1.28546,0,0,0,0,0,0.5,0.222222,0,0,0,0,0,0,0,0,0.166667,0.0740741,0,0,0,0,0,0,0,0,0.240741,8.02229,7.04804,5.99563,5.93404,0,0,0,0,20.597,20.58,15.5881,14.7027,0,0,0,0,3.50588,3.0142,2.46173,2.34819,0,0,0,0,1.16546,1.07064,0.401582,-0.0486798,0,0,0,0,9.05454,7.76313,5.76542,4.41692,0,0,0,0,21.3347,20.6576,15.201,14.2744,0,0,0,0,4.98618,3.62112,2.09525,0.627448,0,0,0,0,2.80948,1.58019,1.44178,0.0830648,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2.32193,-0.430677,0,-0.899697,"624-83-9","METHYLISOCYANATE","Methyl isocyanate","isocyanatomethane","CN=C=O",2.5416,12228,"methylimino(oxo)methane","methylimino(oxo)methane","methylimino(oxo)methane","methylimino(oxo)methane","methylimino(oxidanylidene)methane","keto(methylimino)methane","InChI=1S/C2H3NO/c1-3-2-4/h1H3","HAMGRBXTJNITHG-UHFFFAOYSA-N","C2H3NO",57.05,"CN=C=O","https://pubchem.ncbi.nlm.nih.gov/compound/12228","Validation"
"Row848",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,7,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,214.004,15.286,14,7,13,6,0,0,1,53.303,23.6515,1.68939,1,0.204124,3.17805,1.44828,1.57461,5,18.4473,14.2857,0.409635,9.47161,0.676543,13.9098,0.993557,14.0121,1.00087,17.488,1.24914,12.984,0.92743,24,97.0242,24,1,115.024,15.4,182,368.824,122,319.178,6.94616,9.21954,50,2.38095,11.6167,9.2,50,-6.69468,49.5,4.6,2.19508,50,99,9.2,21,50,36.1226,36.038,49.0643,40.5633,40.067,40.8646,70.2803,2.83182,3.49304,3.49459,3.06313,3.38717,3.40506,3.38105,4.22744,1.68101,3.25053,8.72711,23.7357,18.1916,2.59879,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,0.814096,0.551343,0.383683,0.29568,0.232308,0.204124,6.26617,3.55043,1.70144,1.03725,0.419762,0.258775,0.895168,0.591738,0.283574,0.20745,0.139921,0.258775,5.09867,2.8838,2.05715,1.06024,0.574449,0.0816497,1.77521,37.951,1.72321,21.1945,15.6515,7.36364,4.52078,4.21196,4.75562,45,28,4,0.571429,2.61224,10,30,9,0.5,0.267177,0.0950448,0.0219156,0.666667,2,0.802101,1.55666,2.13593,4.21617,44.8546,210.809,2.80735,2.77331,1.37878,2.84912,2.20511,1.28857,14.7417,0.825971,1.15881,2.45966,1.68939,23.6515,0.443718,2.11796,0.443718,2.26082,31.6515,0.593803,1.54653,0.593803,3.18201,44.5481,0.835752,0.625349,0.835752,3.18201,44.5481,0.835752,0.625349,0.835752,3.18201,44.5481,0.835752,0.625349,0.835752,3.18201,44.5481,0.835752,0.625349,0.835752,1.96962,0.000000000000000444089,10.7732,10.7472,14.5994,20.7382,12.1882,12.0548,12.3175,1.38679,1.4039,-0.0954281,-2.05825,0.558795,0.584254,0.440207,20.8293,20.8259,29.2943,43.9384,23.8176,23.5254,24.1949,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,5,3,1,0,0,0,0,0,7,4,1,0,0,0,0,0,28,34,1.21429,0.0676529,12.6654,7.51655,7.51655,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,23,46,89,178,361,7,12,0,36,0,126,17.1491,19.9555,32.472,13.7086,13.122,2.70228,0,0,8.1864,9.93009,8.17905,6.25962,5.69903,2.40935,0,0,13.7611,23.6099,22.5252,12.5797,15.0102,8.08759,0,0,11.9238,17.4192,11.2852,9.70005,11.5928,6.32857,0,0,0.00102483,0.10762,-0.261484,0.0355479,0.118694,0,0,0,0.451056,0.198434,0.379205,0.967873,-0.0178513,0,0,0,0.64788,0.179056,0.456563,1.13332,1.76723,0,0,0,-0.0134073,-0.0339382,0.0180557,-0.0265881,-0.0172129,0,0,0,1.11042,1.14757,2.56512,2.21411,6.52415,0,0,0,0.38953,1.00631,0.945435,0.850055,0.29751,0,0,0,0.753678,0.994538,0.906704,1.47864,3.4236,0,0,0,1.10445,0.918282,3.06806,2.07331,6.10234,0,0,0,1.5,0.666667,0.25,0.08,0,0,0,0,0,0,0.25,0.111111,0.0416667,0.0133333,0,0,0,0,0,0,0.416111,53.0003,8.02875,8.003,6.10739,6.08657,5.88957,5.88446,0,32.516,20.6914,20.6826,20.4836,20.4703,14.708,14.7014,0,3.5154,3.467,2.61892,2.57468,2.45461,2.35563,2.31376,0,5.41778,1.46402,1.18342,1.0387,0.967858,0.62931,0.411908,0,53.0213,9.18734,8.31164,6.7856,6.38265,4.89969,4.41179,0,32.5988,21.8192,21.6157,19.816,19.6298,14.6092,14.1646,0,5.05565,4.08351,3.48012,2.97431,1.86337,1.26346,0.579574,0,5.64699,3.10196,2.26389,1.14913,0.860843,0.698213,0.30977,0,1,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.534734,0,1.37332,"623-48-3","ETHYL IODOACETATE","Acetic acid, iodo-, ethyl ester","ethyl 2-iodoacetate","CCOC(=O)CI",-0.1952,12183,"ethyl 2-iodoacetate","2-iodoacetic acid ethyl ester","ethyl 2-iodoacetate","ethyl 2-iodoacetate","ethyl 2-iodanylethanoate","2-iodoacetic acid ethyl ester","InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H21H3","MFFXVVHUKRKXCI-UHFFFAOYSA-N","C4H7IO2",214,"CCOC(=O)CI","https://pubchem.ncbi.nlm.nih.gov/compound/12183","Validation"
"Row851",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,12,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,120.197,5.72366,21,9,21,9,1,0,0,92.2387,20.6898,0.985228,2,0.0589256,5.66296,1.74194,1.87614,9,26.799,20,0.33101,13.2206,0.629554,19.5882,0.932773,19.7976,0.942741,25.344,1.20686,15.1466,0.721267,40,74,58,5,108,18,381,520,319,538,8.90921,8,90,2.5,19.0667,14.7476,68,0,93.5,7.37381,1.54422,162,487,5.8381,22.1238,247,70,70,70,70,70,70,70,2.1804,3.87578,3.87578,3.87578,3.87578,3.87578,3.87578,3.87578,0.360833,0.175926,1.87389,23.6637,16.8333,1.87037,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.743359,0.480633,0.321286,0.226065,0.14478,0.0981267,6.01651,3.38203,2.33915,1.52885,0.823781,0.566635,0.668501,0.375781,0.21265,0.127404,0.0686484,0.040474,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,1.12734,25.9542,2.05584,39.7458,16.5293,6.34242,2.67489,1.56318,1.88503,77,40,4.44444,0.938272,3.33333,16,36,12,0.551852,0.30822,0.136106,0.0784235,1,2,0.704428,1.97494,2.25014,4.98604,81.0049,448.744,2.72548,3.14264,1.83659,3.50326,2.29593,1.50762,12.6828,0.47976,0.68231,1.44891,0.985228,20.6898,0.224307,3.40709,0.214882,1.77234,37.2191,0.403509,2.61998,0.386555,2.79661,58.7289,0.636706,1.5957,0.609953,3.2728,68.7289,0.74512,1.11951,0.713813,3.46328,72.7289,0.788486,0.929037,0.755356,3.46328,72.7289,0.788486,0.929037,0.755356,2.19399,1.79176,16.399,16.399,16.399,16.399,16.399,16.399,16.399,0.0000000000000142109,-0.00000000000000710543,0.0000000000000142109,0.0000000000000142109,0.0000000000000142109,0.0000000000000142109,0.0000000000000142109,32.798,32.798,32.798,32.798,32.798,32.798,32.798,0,0,22.5619,0,0,0,0,0,0,0,0,0,22.5619,0,0,0,0,0,0,0,11,12,12,14,8,2,0,0,0,32.25,48.375,79.3125,47.25,15.1875,0,0,0,77,263.875,3.42695,2.1071,17.5496,9.17677,9.51947,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.0071,12.5599,11.1544,6.26648,3.21775,1.71363,0.545787,0.0633856,13.2206,18.1969,18.7826,14.6292,8.79906,4.55599,2.85255,1.11336,20.2227,33.9565,39.3777,38.8115,29.9014,13.7296,10.8592,7.87177,18.5072,25.4777,25.2538,18.3757,10.5767,5.0172,2.96636,1.1845,1.07455,1.02756,0.880093,0.648358,0.480617,0.312876,0,0,0.323636,0.394669,0.706244,0.544125,1.0547,3.08379,0,0,0.603024,0.674903,0.903798,0.886218,1.22263,2.41356,0,0,0.895391,0.927775,1.00859,1.0385,1.14352,1.45734,0,0,0.0375446,0.0392512,0.0375446,0.0985546,0.0938615,0,0,0,0.326468,0.341307,0.326468,0.856978,0.816169,0,0,0,0.74173,0.775445,0.74173,1.94704,1.85432,0,0,0,0.0888203,0.181678,0.266461,0.399691,0.199846,0,0,0,2,0.888889,0.25,0.342222,0.118056,0,0,0,0,0,0.25,0.111111,0.03125,0.0427778,0.0147569,0,0,0,0,0,0.449896,6.31762,6.19461,6.148,6.0979,5.99906,5.90132,5.85,5.80354,20.8971,20.7741,20.7275,20.6774,20.5786,20.4808,20.4295,20.383,2.78762,2.66461,2.618,2.5679,2.46906,2.37132,2.32,2.27354,1.5456,1.53,1.27116,1.232,1.16738,1.09907,1.00916,0.937835,8.60008,7.73205,7.22474,6.86,6,5.14,4.77526,4.26795,23.1796,22.3116,21.8042,21.4395,20.5795,19.7195,19.3548,18.8475,5.07008,4.20205,3.69474,3.33,2.47,1.61,1.24526,0.737949,3.96285,3.02576,2.60674,1.99398,1.24404,1.16064,0.470271,0.291085,2,1,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.954243,0.666667,3.25888,"622-96-8","P-ETHYLTOLUENE","4-Ethyltoluene","1-ethyl-4-methylbenzene","Cc1ccc(CC)cc1",0.4771,12160,"1-ethyl-4-methyl-benzene","1-ethyl-4-methylbenzene","1-ethyl-4-methylbenzene","1-ethyl-4-methylbenzene","1-ethyl-4-methyl-benzene","1-ethyl-4-methyl-benzene","InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H3H21-2H3","JRLPEMVDPFPYPJ-UHFFFAOYSA-N","C9H12",120.19,"CCC1=CC=C(C=C1)C","https://pubchem.ncbi.nlm.nih.gov/compound/12160","Validation"
"Row862",0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,1,0,7,7,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85.1069,6.54668,13,6,13,6,1,0,0,48.1057,20.4542,1.5734,1,0.144338,3.8712,1.8,1.90637,2,12.8971,8.66667,0.339935,7.9348,0.610369,12.7216,0.978582,12.9433,0.99564,16.232,1.24862,7.27068,0.559283,26,80,34,4,100,13.5,126,258,95,280,5.2363,3.31662,26,1.73333,10.1667,8.66667,19,0,19.5,4.33333,0.956172,54,131,2.66667,7.88333,79,21.7857,21.7905,24.5594,21.6125,21.5933,21.3504,25.4296,2.18411,5.2583,5.25769,4.89345,5.27661,5.28394,5.30686,5.44831,1.46296,3.13194,6.625,22.4336,15.6667,2.61111,4.40578,2.89385,2.38963,1.64385,1.12994,0.288675,0.734296,0.482308,0.341376,0.234835,0.161419,0.144338,3.52957,2.16123,1.45351,0.902784,0.565142,0.0721688,0.588261,0.360205,0.207644,0.128969,0.0807345,0.0360844,4.40578,2.89385,2.38963,1.64385,1.12994,0.288675,1.08062,18.3946,1.72625,20.9139,8.75489,3.81378,1.39204,0.791552,0.884823,29,15,2.5,0.5,1,7,10,4,0.544444,0.277493,0.125992,0.0226228,0.5,2,0.861654,1,1.42947,3.79622,21.4421,98.7017,1.9183,2.57036,0.650022,2.68246,1.68872,1.15436,8.08211,0.793037,0.980269,2.80336,1.5734,20.4542,0.425193,2.12704,0.413253,2.14162,27.8411,0.578747,1.55882,0.562495,2.93121,38.1057,0.792125,0.769231,0.769881,3.2389,42.1057,0.875275,0.461538,0.850696,3.2389,42.1057,0.875275,0.461538,0.850696,3.2389,42.1057,0.875275,0.461538,0.850696,2.11491,1.60944,7.32386,7.32543,8.2516,8.57087,7.26741,7.26015,7.18176,0.392857,0.391739,-0.215195,-1.0539,0.419905,0.443124,0.471382,14.2549,14.2591,16.7184,18.1957,14.1149,14.0772,13.8921,0,9.88333,0,0,0,0,0,0,0,0,0,9.88333,0,0,0,0,0,0,0,0,7,7,7,2,0,0,0,0,0,9,9,4,0,0,0,0,0,35,44,1.25714,0.101479,11.5755,6.24709,6.83763,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,13,27,58,121,259,490,6,12,0,40,10,150,7.26571,9.44157,4.30054,0.503491,0,0,0,0,7.60763,10.8974,8.00443,1.99528,0,0,0,0,13.494,24.5004,29.268,12.2374,0,0,0,0,8.77381,12.3505,8.20486,1.68025,0,0,0,0,-0.0271524,0.216379,-0.230152,0,0,0,0,0,0.760781,0.634871,0.370388,0,0,0,0,0,0.899931,0.708728,0.171377,0,0,0,0,0,0.875172,0.991686,1.18276,0,0,0,0,0,0.0834483,0.0357289,0.0662608,0,0,0,0,0,0.235395,0.606559,1.46742,0,0,0,0,0,0.465487,0.786509,1.1012,0,0,0,0,0,2.41827,1.57948,1.32558,0,0,0,0,0,1,0.444445,0.222222,0,0,0,0,0,0,0,0.2,0.0888889,0.0444444,0,0,0,0,0,0,0,0.333333,8.02201,7.01943,6.15401,6.05248,5.91645,5.83563,0,0,20.7448,20.6424,20.523,20.4193,15.5945,14.7027,0,0,3.50396,2.96895,2.61411,2.51515,2.36597,2.30186,0,0,1.46084,1.1979,1.05781,0.919674,0.414719,-0.0159445,0,0,9.01594,7.91188,7,6.27343,4.55746,4.24128,0,0,22.3385,21.3134,20.3478,19.0146,15.2872,14.3253,0,0,5.00107,3.96564,3.26659,2.51974,0.921034,0.595931,0,0,3.24464,2.19868,1.37972,1.30597,0.705266,0.222203,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.613855,0,-0.211828,"616-45-5","PYRROLIDONE","2-Pyrrolidinone","pyrrolidin-2-one","O=C1CCCN1",-2.0227,12025,"pyrrolidin-2-one","2-pyrrolidinone","pyrrolidin-2-one","pyrrolidin-2-one","pyrrolidin-2-one","2-pyrrolidone","InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2(H56)","HNJBEVLQSNELDL-UHFFFAOYSA-N","C4H7NO",85.1,"C1CC(=O)NC1","https://pubchem.ncbi.nlm.nih.gov/compound/12025","Validation"
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"Row879",0,0,0,0,3,0,0,0,0,0,0,14,6,1,0.0526316,2,12,27,8,0,0,0,0,14,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,224.219,8.96876,25,17,27,19,3,0,0,116.096,34.0385,1.36154,7,0.00189004,12.5423,1.92453,2.09129,31,67.2792,53.1765,0.224235,18.9582,0.758326,24.8784,0.995137,25.5466,1.02186,31.4,1.256,22.5752,0.903008,94,272,208,16,505,37,2027,3791,2055,6821,16.3318,28.3725,452,3.32353,55.6298,37.8992,303.181,29.2901,578,18.9496,1.3926,1528,9696,5.00032,43.6308,5407,341.708,341.731,352.945,341.442,340.607,340.619,392.801,1.82233,3.47763,3.47749,3.40435,3.47922,3.48419,3.48412,3.6809,1.88324,5.14241,27.3002,64.5198,45.6667,2.68627,11.9912,8.18154,7.57633,6.79352,5.83453,5.05256,0.705365,0.430607,0.270583,0.169838,0.106082,0.0682779,8.80516,5.19724,3.93372,2.90872,2.08739,1.48202,0.517951,0.273539,0.14049,0.072718,0.0379525,0.0200273,11.9912,8.18154,7.57633,6.79352,5.83453,5.05256,0.820617,50.8213,2.82246,129.552,28.1839,9.9426,3.37274,1.33295,1.97258,224,103,6.05882,0.899654,8.16609,41,207,33,0.594678,0.368718,0.210334,0.122322,1,2,0.480878,2.13339,2.65587,6.91184,361.199,3124.15,3.85217,4.06429,1.65788,5.00273,2.62991,1.94394,19.7711,0.277781,0.399038,0.882692,1.36154,34.0385,0.293192,3.28231,0.265445,2.20568,55.1419,0.474967,2.43818,0.430017,3.1076,77.69,0.669186,1.53625,0.605855,3.86347,96.5866,0.831952,0.780391,0.753217,4.16386,104.096,0.896638,0.48,0.811781,4.32386,108.096,0.931092,0.32,0.842975,2.5078,5.31812,41.1516,41.1545,42.6725,48.2447,41.1164,41.0058,41.0075,0.75,0.747816,-0.355263,-4.64219,0.776163,0.858382,0.857143,81.5532,81.5613,85.7002,101.132,81.4566,81.1533,81.1579,0,0,69.6094,0,0,0,0,0,0,0,0,0,69.6094,0,0,0,84.6714,0,0,0,28,40,55,74,77,81,84,87,63,102,186.75,335.25,423,604.125,810,1192.22,1328.91,750,10738,14.3173,112.619,35.0174,17.0316,17.3963,0,0,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,47,115,287,713,1785,2983,17,38,0,150,0,734,20.6954,31.2511,36.2506,32.2571,23.6873,12.2424,5.92993,2.01044,20.8578,31.5646,36.18,31.4875,23.0691,14.8211,8.77157,3.59474,28.0591,44.4332,59.8313,60.4377,49.0874,32.717,23.0176,13.0703,32.4516,48.0509,51.9453,41.7915,30.2268,20.4433,11.6911,4.27746,0.667151,0.554954,0.319045,0.0264521,0.331804,0.591891,0.144912,-0.691479,0.356684,0.35297,0.266335,0.309181,0.679286,1.18888,1.73778,2.60068,0.804543,0.716899,0.574865,0.482115,0.775927,1.23232,1.23147,1.04593,0.684137,0.73008,0.812154,0.928017,1.10721,1.12119,1.16093,1.61115,0.115597,0.134419,0.174179,0.229043,0.18968,0.170446,0.28737,0.557224,0.193216,0.284402,0.490402,0.672272,0.431909,0.204943,0.289043,0.328378,0.598071,0.632392,0.796288,0.879408,0.769202,0.784525,0.461981,0.248228,0.455318,0.617931,0.986403,1.43141,0.970253,0.46535,1.00642,2.01283,3,2.44445,1.8125,1.62222,0.5,0.2,0.046875,0.0204082,0,0,0.1875,0.152778,0.113281,0.101389,0.03125,0.0125,0.00292969,0.00127551,0,0,0.602903,8.02337,8.0207,8.00596,6.33272,6.29643,6.18499,6.16959,6.148,20.916,20.8767,20.7697,20.7539,20.7278,20.7275,20.6239,20.5427,3.50547,3.50199,3.47262,2.79889,2.76561,2.6507,2.63616,2.618,1.232,1.21459,1.20075,1.08526,1.06423,0.646105,0.414268,0.412711,9.19358,8.87119,8.75755,8.37922,8.0653,7.36496,7.29894,7.22474,23.391,23.0395,22.2859,22.2029,21.8269,21.8042,21.1599,20.3479,5.44652,4.99978,4.75612,4.57465,4.02893,3.69474,3.66683,3.62847,4.24862,3.86173,3.21698,3.1783,2.68413,2.60674,2.26806,1.75234,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.307669,0.631579,2.46846,"605-32-3","2-HYDROXYANTHRAQUINONE","2-Hydroxyanthraquinone","2-hydroxyanthracene-9,10-dione","Oc1cc2c(cc1)C(=O)c1ccccc1C2=O",-10.1646,11796,"2-hydroxyanthracene-910-dione","2-hydroxyanthracene-910-dione","2-hydroxyanthracene-910-dione","2-hydroxyanthracene-910-dione","2-oxidanylanthracene-910-dione","2-hydroxy-910-anthraquinone","InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-715H","GCDBEYOJCZLKMC-UHFFFAOYSA-N","C14H8O3",224.21,"C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O","https://pubchem.ncbi.nlm.nih.gov/compound/11796","Validation"
"Row889",0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,4,10,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74.1242,4.94161,15,5,14,4,0,0,0,58.6034,17.3841,1.15894,1,0.408248,1.79176,1.30435,1.43097,2,9.75731,7.2,0.43589,8.232,0.5488,14.2902,0.95268,14.3725,0.958165,18.456,1.2304,8.25188,0.550125,16,48,14,1,46,11,68,124,36,68,4.3015,5.19615,18,1.8,6.66667,5.66667,18,-3.48876,14,2.83333,1.542,18,28,5.66667,10,18,15.625,15.6319,19.125,15.5422,15.2818,15.2857,28.2726,2.53954,3.94842,3.94779,3.60246,3.95594,3.97941,3.97906,4.5755,0.949074,1.25,2.5,13.4944,10.8333,2.16667,4.28446,2.27006,1.8021,0.816497,0,0,0.856891,0.567514,0.450524,0.408248,0,0,3.9856,1.79865,1.28446,0.471405,0,0,0.79712,0.449663,0.321114,0.235702,0,0,4.28446,2.27006,1.8021,0.816497,0,0,1.34899,14.7357,1.40069,11.5054,6.85475,4.96104,2.2135,3.96104,2.19625,19,13,2.6,0.48,1.36,5,11,4,0.516667,0.2,0,0,0.5,2,0.928771,0.970951,1.52193,3.19716,15.2193,57.5489,1.92193,2.29079,1.37095,2.15564,1.73173,0.930825,8.3636,1.10562,1.32709,3.91556,1.15894,17.3841,0.29664,2.74795,0.304395,1.37528,20.6292,0.352014,2.53161,0.361216,2.42258,36.3387,0.620079,1.48431,0.636289,2.42258,36.3387,0.620079,1.48431,0.636289,2.42258,36.3387,0.620079,1.48431,0.636289,2.42258,36.3387,0.620079,1.48431,0.636289,1.84776,0.000000000000000888178,6.47449,6.47732,7.93175,11.8479,6.44052,6.33399,6.33559,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,12.699,12.7054,15.9819,24.7772,12.6223,12.3819,12.3855,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,15,15,1,0,8.6968,5.75032,5.75032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,8,14,27,48,92,198,5,8,0,24,0,80,5.5033,5.84599,3.5522,1.09157,0.126771,0,0,0,6.94679,8.36234,7.76788,5.7051,2.22671,0,0,0,14.1538,25.3954,24.4605,21.7184,15.7435,0,0,0,6.87594,8.24046,7.77587,5.93271,2.36899,0,0,0,0.722835,0.722835,1.24162,0,0,0,0,0,0.347688,0.650971,1.5946,0,0,0,0,0,0.468327,0.664929,1.51687,0,0,0,0,0,0.923278,1.03072,1.03133,0,0,0,0,0,0.0637437,0.0211925,0,0,0,0,0,0,0.746805,0.956458,0,0,0,0,0,0,0.91561,1.0557,0,0,0,0,0,0,0.606931,0.606931,0,0,0,0,0,0,1.5,0.444445,0,0,0,0,0,0,0,0,0.375,0.111111,0,0,0,0,0,0,0,0,0.486111,8.01104,6.15335,5.999,5.99405,5.84256,0,0,0,20.7365,20.5815,20.5785,20.4253,14.7064,0,0,0,3.48215,2.62041,2.469,2.45814,2.3103,0,0,0,1.23111,1.09096,1.063,0.92254,0.612393,0,0,0,8.82596,7.15244,6,5.61446,4.40714,0,0,0,22.0704,20.743,20.5795,19.2564,14.3788,0,0,0,4.67939,3.468,2.47,1.92889,0.793723,0,0,0,2.82611,1.73179,1.064,0.900886,0.198988,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.718596,0,0.799962,"598-53-8","METHYL ISOPROPYL ETHER","Ether, isopropyl methyl","2-Methoxypropane","COC(C)C",2.7817,11721,"2-methoxypropane","2-methoxypropane","2-methoxypropane","2-methoxypropane","2-methoxypropane","2-methoxypropane","InChI=1S/C4H10O/c1-4(2)5-3/h4H1-3H3","RMGHERXMTMUMMV-UHFFFAOYSA-N","C4H10O",74.12,"CC(C)OC","https://pubchem.ncbi.nlm.nih.gov/compound/11721","Validation"
"Row896",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,9,0,0,0,0,4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,103.122,6.44514,16,7,15,6,0,0,0,64,25.4707,1.59192,3,0.288675,2.48491,1.25373,1.42616,6,17.2496,12,0.329914,9.35304,0.584565,15.8902,0.993137,16.1417,1.00886,20.224,1.264,8.32143,0.520089,30,96,48,4,130,16.5,156,357,90,391,6.36704,15.0997,42,2,12.5,10,42,-5.62353,34.5,5,1.43459,42,69,10,21,42,34.3929,34.4049,42.0344,34.0013,33.8968,33.3855,60.4468,3.5412,4.61862,4.61772,4.0991,4.64591,4.65726,4.69145,5.50005,2,2.85417,9.875,5.05908,22.5833,3.22619,6.07735,2.94338,3.52073,1.73205,0,0,0.868193,0.490563,0.391192,0.288675,0,0,4.76371,2.05336,2.36153,0.523861,0,0,0.68053,0.342227,0.262392,0.0873102,0,0,6.07735,2.94338,3.52073,1.73205,0,0,1.02668,19.5366,1.50909,24.0292,12.8966,6.57143,1.58476,2.28938,1.48774,29,19,2.71429,0.408163,2,8,28,6,0.630952,0.285714,0,0,0.5,2,0.802101,0.863121,1.55666,4.28448,32.6898,179.948,1.84237,2.77979,1.37878,2.68246,1.71992,1.32463,14.3821,1.15855,1.41474,4.65633,1.59192,25.4707,0.397979,2.40808,0.397979,1.79474,28.7158,0.448684,2.20526,0.448684,1.79474,28.7158,0.448684,2.20526,0.448684,1.79474,28.7158,0.448684,2.20526,0.448684,1.79474,28.7158,0.448684,2.20526,0.448684,1.79474,28.7158,0.448684,2.20526,0.448684,2.17533,0.000000000000000444089,10.1681,10.1716,12.4128,18.1427,10.0569,10.0262,9.88211,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,19.6934,19.7021,25.1592,39.4889,19.4352,19.3231,19.0071,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,28,34,1.21429,0.0676529,12.2931,7.68883,7.68883,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,15,30,69,144,324,595,7,12,0,48,0,216,8.02811,11.7555,10.3836,2.20232,0,0,0,0,8.00702,11.4932,13.019,7.86542,0,0,0,0,15.9266,27.6114,35.2234,47.1966,0,0,0,0,8.25572,11.6799,12.86,7.00265,0,0,0,0,0.417321,-0.0380387,0.0225007,0,0,0,0,0,-0.00468014,0.816031,0.310994,0,0,0,0,0,0.338317,0.853374,0.199368,0,0,0,0,0,0.783428,0.969878,1.16713,0,0,0,0,0,0.0991217,0.0591457,0.0149209,0,0,0,0,0,0.632459,0.64575,2.00375,0,0,0,0,0,1.26289,0.741338,1.84576,0,0,0,0,0,1.62812,2.41018,1.4364,0,0,0,0,0,3.5,1.33333,0,0,0,0,0,0,0,0,0.583333,0.222222,0,0,0,0,0,0,0,0,0.805556,8.05442,7.99917,6.95703,6.18512,5.999,5.999,5.80626,0,20.772,20.5785,20.5785,20.391,15.6559,14.7094,14.6516,0,3.55264,3.45918,2.8678,2.64007,2.469,2.469,2.27231,0,1.26004,1.063,1.063,0.880994,0.687301,0.528539,-0.101877,0,9.45249,8,7.76881,6,6,5.75091,4.02779,0,22.3914,20.5795,20.5795,19.0211,16.7451,14.7102,13.31,0,5.227,4.07367,3.46,2.47,2.47,1.6403,0.389022,0,3.07891,1.88037,1.8211,1.064,1.064,0.594675,0.480851,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.534734,0,0.224392,"594-70-7","2-METHYL-2-NITROPROPANE","Propane, 2-methyl-2-nitro-","N,N-dihydroxy-2-methylpropan-2-amine","CC(C)(C)[N+]([O-])=O",1.0792,11672,"2-methyl-2-nitro-propane","2-methyl-2-nitropropane","2-methyl-2-nitropropane","2-methyl-2-nitropropane","2-methyl-2-nitro-propane","2-methyl-2-nitro-propane","InChI=1S/C4H9NO2/c1-4(23)5(6)7/h1-3H3","AIMREYQYBFBEGQ-UHFFFAOYSA-N","C4H9NO2",103.12,"CC(C)(C)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/11672","Validation"
"Row898",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,14,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,98.1904,4.67573,21,7,20,6,0,0,0,92.2387,19.2842,0.918296,3,0.288675,2.48491,1.25373,1.42616,6,17.2496,12,0.329914,11.9241,0.567813,19.4627,0.926797,19.5547,0.931174,25.312,1.20533,12.6767,0.603652,30,40,48,4,58,14,156,189,90,125,6.36704,15.0997,42,2,12.5,10,42,-5.62353,34.5,5,1.43459,42,69,10,21,42,39,39,39,39,39,39,39,3.5412,4.29253,4.29253,4.29253,4.29253,4.29253,4.29253,4.29253,0.944444,0.826389,2.73611,38.3863,13.9167,1.9881,6.07735,2.94338,3.52073,1.73205,0,0,0.868193,0.490563,0.391192,0.288675,0,0,5.70711,2.60355,3.03033,1.28033,0,0,0.815301,0.433926,0.336703,0.213388,0,0,6.07735,2.94338,3.52073,1.73205,0,0,1.30178,17.6603,1.50909,24.0292,9.65148,6.74026,1.68845,2.43709,1.62579,29,19,2.71429,0.408163,2,8,28,6,0.630952,0.285714,0,0,0.5,2,0.802101,0.863121,1.55666,4.28448,32.6898,179.948,1.84237,2.77979,1.37878,2.68246,1.71992,1.32463,14.3821,1.15855,1.41474,4.65633,0.918296,19.2842,0.209069,3.47402,0.209069,1.47313,30.9357,0.335388,2.91919,0.335387,2.02211,42.4642,0.460373,2.37021,0.460373,2.48569,52.1996,0.565919,1.90662,0.565918,2.48569,52.1996,0.565919,1.90662,0.565918,2.48569,52.1996,0.565919,1.90662,0.565918,2.17533,0.00000000000000188738,11.5097,11.5097,11.5097,11.5097,11.5097,11.5097,11.5097,-0.00000000000000355271,0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,23.0195,23.0195,23.0195,23.0195,23.0195,23.0195,23.0195,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,28,34,1.21429,0.0676529,12.2931,7.68883,7.68883,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,15,30,69,144,324,595,7,12,0,48,0,216,7.1749,10.2665,9.1051,3.00183,0.316928,0,0,0,10.9241,15.5322,19.0136,15.689,5.56678,0,0,0,19.0931,33.4635,40.6032,59.7255,39.3589,0,0,0,12.5806,17.8264,21.6207,17.2908,5.92248,0,0,0,1.00259,0.890526,0.864234,0,0,0,0,0,0.0186196,0.653881,1.31434,0,0,0,0,0,0.36057,0.842571,1.29894,0,0,0,0,0,0.798121,0.98613,1.14391,0,0,0,0,0,0.107171,0.0732338,0.00803785,0,0,0,0,0,0.784541,0.536103,0.0588405,0,0,0,0,0,1.6139,1.10283,0.121042,0,0,0,0,0,0.169936,0.283227,0.254904,0,0,0,0,0,3.5,1.33333,0,0,0,0,0,0,0,0,0.583333,0.222222,0,0,0,0,0,0,0,0,0.805556,6.27732,6.1627,5.99918,5.999,5.999,5.83653,5.72627,0,20.8568,20.7422,20.5787,20.5785,20.5785,20.416,20.3058,0,2.74732,2.6327,2.46918,2.469,2.469,2.30653,2.19627,0,1.61512,1.27536,1.18861,1.063,1.063,1.01793,0.860979,0,8.30278,7.30278,6,6,6,4.69722,3.69722,0,22.8823,21.8823,20.5795,20.5795,20.5795,19.2767,18.2767,0,4.77278,3.77278,2.47,2.47,2.47,1.16722,0.167224,0,3.52569,2.48079,1.17132,1.11733,1.064,1.064,0.104474,0,4,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.935785,0,2.81234,"594-56-9","2,3,3-TRIMETHYL-1-BUTENE","2,3,3-Trimethylbut-1-ene","2,3,3-Trimethylbut-1-ene","CC(=C)C(C)(C)C",2.0473,11669,"233-trimethylbut-1-ene","233-trimethyl-1-butene","233-trimethylbut-1-ene","233-trimethylbut-1-ene","233-trimethylbut-1-ene","233-trimethylbut-1-ene","InChI=1S/C7H14/c1-6(2)7(34)5/h1H22-5H3","AUYRUAVCWOAHQN-UHFFFAOYSA-N","C7H14",98.19,"CC(=C)C(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11669","Validation"
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"Row996",0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,4,10,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74.1242,4.94161,15,5,14,4,0,0,0,58.6034,17.3841,1.15894,0,0.353553,2.07944,1.42857,1.51572,2,10.2887,8,0.5,8.232,0.5488,14.2902,0.95268,14.3725,0.958165,18.456,1.2304,8.25188,0.550125,14,46,8,0,32,11,74,134,44,84,4.59316,4.24264,20,2,6.41667,5.43333,20,-3.8764,17.5,2.71667,2.09443,20,35,5.43333,10,20,17.625,17.6319,21.125,17.5422,17.2818,17.2857,30.2726,2.19061,3.20111,3.20062,2.93041,3.207,3.22536,3.22508,3.69177,0.611111,1.19097,2.55556,9.99127,10.5,2.1,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.824264,0.603553,0.451184,0.353553,0.353553,0,3.82246,1.90403,0.992799,0.408248,0.204124,0,0.764492,0.476008,0.330933,0.204124,0.204124,0,4.12132,2.41421,1.35355,0.707107,0.353553,0,1.42802,15.6924,1.50919,10.6901,7.60964,4.96104,3.96104,3.96104,3.93017,24,16,3.2,0.64,1.6,6,10,4,0.433333,0.2,0.0666667,0,1,2,0.928771,1.52193,1.84644,3.14644,18.4644,62.9288,1.52193,2.29065,0.970951,2.25,2.00193,0.892036,8.59288,0.852652,1.17505,2.34038,1.15894,17.3841,0.29664,2.74795,0.304395,1.42561,21.3841,0.364895,2.48129,0.374435,3.00624,45.0936,0.769471,0.900652,0.789587,2.60624,39.0936,0.667088,1.30065,0.684527,3.00624,45.0936,0.769471,0.900652,0.789587,3.00624,45.0936,0.769471,0.900652,0.789587,1.73205,0.000000000000000444089,7.29825,7.30111,8.76189,12.677,7.26402,7.15659,7.15821,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,14.3465,14.3529,17.6422,26.4353,14.2693,14.0271,14.0307,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,2,1,0,0,0,0,0,0,15,15,1,0,8.84987,5.61438,5.61438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,12,21,36,63,148,5,8,0,20,0,56,5.5033,4.70261,3.46526,1.83948,0.545787,0.0633856,0,0,6.94679,8.12696,6.97187,4.99729,2.85255,1.11336,0,0,14.1538,25.3653,23.1196,20.102,10.8592,7.87177,0,0,6.87594,8.07397,7.02078,5.07243,2.96636,1.1845,0,0,0.722835,0.895762,0.722835,1.24162,0,0,0,0,0.584017,0.820822,0.700004,1.71471,0,0,0,0,0.607393,0.84582,0.687676,1.56877,0,0,0,0,0.983545,0.963213,1.03493,1.03554,0,0,0,0,0.0211948,0.0283715,0.0141302,0,0,0,0,0,0.701163,0.395167,0.929311,0,0,0,0,0,0.664454,0.392754,1.00341,0,0,0,0,0,0.606931,0.40462,0.606931,0,0,0,0,0,0.5,0.222222,0.125,0,0,0,0,0,0,0,0.125,0.0555556,0.03125,0,0,0,0,0,0,0,0.211806,8.01101,6.14791,5.99927,5.99107,5.85074,0,0,0,20.7291,20.5822,20.5787,20.4317,14.7064,0,0,0,3.48199,2.61658,2.46926,2.45252,2.31966,0,0,0,1.21895,1.10241,1.06324,0.921537,0.613856,0,0,0,8.78165,7.28734,6,5.44759,4.48342,0,0,0,22.034,20.8224,20.5795,19.2093,14.383,0,0,0,4.59135,3.66577,2.47,1.7202,0.892683,0,0,0,2.71416,1.96101,1.064,0.790005,0.029166,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.718596,0,0.799962,"557-17-5","METHYL PROPYL ETHER","Propane, 1-methoxy-","1-Methoxypropane","CCCOC",2.6678,11182,"1-methoxypropane","1-methoxypropane","1-methoxypropane","1-methoxypropane","1-methoxypropane","1-methoxypropane","InChI=1S/C4H10O/c1-3-4-5-2/h3-4H21-2H3","VNKYTQGIUYNRMY-UHFFFAOYSA-N","C4H10O",74.12,"CCCOC","https://pubchem.ncbi.nlm.nih.gov/compound/11182","Validation"
"Row997",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,16,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.216,5.54678,26,10,25,9,0,0,0,122.211,32.2114,1.2389,2,0.0833333,4.96981,1.5,1.64375,8,33.2336,28.4,0.378431,15.0571,0.57912,24.9569,0.959879,25.1822,0.968546,32.112,1.23508,15.1598,0.583068,38,112,48,2,144,22,516,838,397,852,10.5079,30.348,142,3.15556,20.4524,15.0143,142,-12.9951,180.5,7.50714,3.10624,142,361,15.0143,45,142,125.375,125.41,143.243,124.952,123.623,123.643,192.741,3.16004,2.44373,2.44342,2.27403,2.44742,2.45893,2.45876,2.8249,1.73903,3.79014,10.335,63.8629,24,2.4,7.98313,4.6639,3.87695,1.92425,1.47517,0.667497,0.798313,0.518211,0.387695,0.240531,0.184397,0.133499,7.01517,3.82053,2.81844,1.04209,0.608156,0.273353,0.701517,0.424504,0.281844,0.130261,0.0760196,0.0546707,7.98313,4.6639,3.87695,1.92425,1.47517,0.667497,1.27351,29.469,2.10467,39.0422,21.7095,9.63636,5.42348,6.63636,5.22626,96,56,5.6,1,5.28,20,84,20,0.525,0.236429,0.119444,0.0496169,0.75,2,0.664386,1.97095,2.64489,5.27707,119.02,749.344,2.72193,3.28881,1.68548,3.36909,2.58418,1.57931,27.1677,0.698742,1.05882,1.93717,1.2389,32.2114,0.263571,3.46154,0.263571,1.87314,48.7017,0.398503,2.8273,0.398503,3.14162,81.6821,0.668367,1.55882,0.668367,3.61334,93.9468,0.768723,1.0871,0.768723,3.61334,93.9468,0.768723,1.0871,0.768723,3.61334,93.9468,0.768723,1.0871,0.768723,2.06978,0.00000000000000144329,26.2839,26.2909,29.8387,39.808,26.2003,25.9377,25.9416,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,52.0678,52.0832,59.9142,82.4779,51.8831,51.3031,51.3118,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,8,8,5,3,2,0,0,0,10,11,6,3,2,0,0,0,55,64,1.16364,0.101479,18.4872,10.3684,10.3684,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,37,79,156,334,644,10,18,0,58,0,210,11.3389,13.9248,12.1398,11.6399,7.76445,4.88821,3.31576,1.1127,13.7719,18.3804,19.0356,15.8945,12.2465,10.8274,9.39819,6.07622,25.166,45.8554,55.6525,54.0125,36.5926,29.0121,32.5859,24.3423,14.0996,18.7782,19.6297,15.9944,11.525,10.7903,9.71116,6.32754,0.700866,0.717019,0.696882,0.350525,0.721351,0.991286,0.991286,0,0.521568,0.738845,0.221188,0.376384,1.05633,1.23978,2.2259,0,0.679583,0.756941,0.397496,0.416052,1.08581,1.33446,1.95587,0,0.881687,1.00985,0.92564,1.06323,1.0065,0.962328,1.12013,0,0.0864306,0.0310416,0.0875113,0.0348948,0.0155578,0.0312623,0,0,0.358091,0.440098,0.884662,1.31864,0.514261,0.277637,0,0,0.574641,0.473295,1.2185,1.49433,0.651956,0.614343,0,0,1.13807,0.584739,1.06489,1.19284,0.459409,0,0,0,2.5,0.666667,0.625,0.24,0.111111,0.0816326,0,0,0,0,0.277778,0.0740741,0.0694444,0.0266667,0.0123457,0.00907029,0,0,0,0,0.469379,8.02876,8.003,6.19459,6.14773,6.06699,5.999,5.99633,5.90797,20.7765,20.7288,20.6619,20.5794,20.5785,20.5035,20.4317,20.3865,3.51541,3.46698,2.663,2.61647,2.52691,2.469,2.46365,2.36593,1.21723,1.07563,1.063,1.04665,0.922705,0.877586,0.629454,0.411885,9.19985,8.32747,7.7487,7.24943,6.34588,6,5.79999,4.80605,22.4654,22.0346,21.5496,20.6616,20.5795,20.014,19.2105,18.7676,5.07092,4.25576,4.06996,3.4657,2.68266,2.47,2.16905,1.16868,3.27849,2.7051,2.46345,1.47573,1.21604,1.064,0.929989,0.650229,3,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,2,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.768202,0,2.06007,"557-00-6","PROPYL ISOVALERATE","Propyl isovalerate","Propyl 3-methylbutanoate","CCCOC(=O)CC(C)C",0.4133,11176,"propyl 3-methylbutanoate","3-methylbutanoic acid propyl ester","propyl 3-methylbutanoate","propyl 3-methylbutanoate","propyl 3-methylbutanoate","3-methylbutyric acid propyl ester","InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H4-6H21-3H3","LSJMDWFAADPNAX-UHFFFAOYSA-N","C8H16O2",144.21,"CCCOC(=O)CC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11176","Validation"
"Row1003",0,0,0,0,0,0,0,0,0,0,0,0,0,9,1,0,0,9,12,0,0,0,0,6,1,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,204.529,9.29677,22,10,21,9,0,0,3,98.1075,34.8233,1.58288,1,0.0721688,5.2575,1.57895,1.69173,9,32.9107,27.6,0.361068,14.2512,0.647781,21.6902,0.985918,21.4413,0.974604,26.672,1.21236,16.8806,0.767302,36,50.8148,42,1,56.8148,21.5,498,524.815,381,389.889,10.4208,17.4929,138,3.06667,20.45,14.9429,138,-12.6291,166.5,7.47143,2.01957,138,333,14.9429,45,138,112.571,112.235,143.32,123.004,121.89,123.422,122.506,3.29508,2.43591,2.43827,2.18736,2.35636,2.36563,2.3517,2.35846,0.117541,0.664352,1.3287,52.5605,15.037,1.5037,7.81999,4.84607,3.23205,2.09077,1.65776,0.866025,0.781999,0.538452,0.359117,0.232308,0.184195,0.144338,8.09153,4.85403,3.04248,1.70932,1.41112,0.760639,0.809153,0.539337,0.338053,0.189925,0.156791,0.126773,6.81999,4.13896,2.73205,1.8021,1.24951,0.57735,1.61801,41.356,2.13032,38.8621,12.9546,10.8182,7.92003,6.30669,8.56804,81,48,4.8,0.84,5.28,18,96,18,0.48,0.272381,0.162987,0.0706897,1,2,0.664386,1.89546,2.50559,5.30431,112.751,731.995,1.89546,3.28406,1.29546,3.2391,2.43663,1.59467,26.8206,0.741595,1.09043,2.17584,1.58288,34.8233,0.35495,2.87655,0.360374,1.58288,34.8233,0.35495,2.87655,0.360374,2.40106,52.8233,0.538423,2.05837,0.54665,2.40106,52.8233,0.538423,2.05837,0.54665,2.40106,52.8233,0.538423,2.05837,0.54665,2.40106,52.8233,0.538423,2.05837,0.54665,2.07431,0.00000000000000244249,23.3265,23.2499,29.8968,25.3718,25.7517,25.4849,25.904,2.08403,2.12609,-0.0110601,1.64859,0.740298,0.89785,0.535491,44.569,44.3738,59.8046,49.0951,50.7632,50.072,51.2726,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,9,9,6,3,0,0,0,0,9,9,6,3,0,0,0,0,55,55,1,0,18.6699,10.3844,10.3844,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,9,18,36,75,153,321,622,10,18,0,54,0,192,16.3605,18.4761,19.4911,22.8086,21.8586,29.1939,0,0,12.7671,17.4109,18.0872,19.4709,18.3388,9.65849,0,0,21.7652,41.1209,46.5519,43.9086,55.0847,30.6889,0,0,16.9652,24.7289,25.618,26.3406,30.0384,25.2529,0,0,0.0987363,0.0987363,-0.472169,0.344575,0.477424,2.8897,0,0,0.688447,0.688447,1.1026,0.730296,0.274738,0.0459852,0,0,0.776878,0.776878,1.04179,0.937619,0.64183,0.269387,0,0,0.253236,0.253236,0.25309,0.405875,0.558481,3.09852,0,0,0.728777,0.728777,0.729083,1.45755,2.18633,0,0,0,0.609547,0.609547,0.0532228,0.360447,0.540671,0,0,0,0.873082,0.873082,0.00336099,0.796547,1.19482,0,0,0,1.21465,1.21465,2.41355,1.40961,2.11442,0,0,0,1.5,0.666667,0.375,0.24,0.166667,0,0,0,0,0,0.166667,0.0740741,0.0416667,0.0266667,0.0185185,0,0,0,0,0,0.327593,17.0031,17.0001,17.0001,7.02955,6.09746,6.09746,6.08785,5.89946,22.458,22.4547,22.4547,20.683,20.6742,20.6742,20.4793,20.4764,3.29764,3.29362,3.29362,2.99011,2.56008,2.56008,2.5311,2.3633,2.32348,1.17681,1.157,1.157,0.972774,0.959517,0.959517,-0.0266518,17.0909,17.0909,17.0909,8.45331,6.95148,6.95148,6.17138,4.95762,22.977,22.9595,22.9595,21.5586,21.2467,21.2467,19.6328,19.402,4.74736,4.17455,4.17455,3.82125,2.84446,2.84446,2.02347,1.20099,3.14819,3.01202,3.01202,2.33241,1.58936,1.58936,1.4499,0.412297,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.576152,0,2.59107,"555-77-1","TRIS(BETA-CHLOROETHYL)AMINE","Trichlomethine","2-chloro-N,N-bis(2-chloroethyl)ethanamine","ClCCN(CCCl)CCCl",-1.9586,5561,"2-chloro-NN-bis(2-chloroethyl)ethanamine","2-chloro-NN-bis(2-chloroethyl)ethanamine","2-chloro-<I>N</I><I>N</I>-bis(2-chloroethyl)ethanamine","2-chloro-NN-bis(2-chloroethyl)ethanamine","2-chloranyl-NN-bis(2-chloroethyl)ethanamine","tris(2-chloroethyl)amine","InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2","FDAYLTPAFBGXAB-UHFFFAOYSA-N","C6H12Cl3N",204.5,"C(CCl)N(CCCl)CCCl","https://pubchem.ncbi.nlm.nih.gov/compound/5561","Validation"
"Row1009",0,0,0,1,1,0,0,0,0,0,0,9,3,2,0.133333,3,6,21,4,0,0,0,0,9,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,192.13,10.6739,18,14,19,15,2,0,0,75.0586,26.9197,1.49554,6,0.00925926,9.36426,1.75,1.95204,21,51.5354,40.4286,0.258534,13.9809,0.776715,19.1255,1.06253,19.7571,1.09762,23.704,1.31689,15.6861,0.871449,74,292,154,12,489,33,1213,2894,1132,5940,13.7155,40.8779,283,3.10989,40.0024,28.3381,209.812,12.5733,347.5,14.169,1.75004,658,2920,8.60195,42.9314,1580,206.75,206.787,225.539,206.305,204.908,204.929,287.232,2.0203,3.63783,3.63748,3.44962,3.64192,3.65468,3.65449,4.09645,2.81949,4.01476,29.9202,244.808,46.5,3.32143,10.2925,6.59222,6.33513,5.14383,4.16515,3.09888,0.735181,0.439482,0.28796,0.177374,0.112572,0.0720671,6.81226,3.73226,2.74249,1.89174,1.21831,0.739835,0.48659,0.248817,0.124659,0.0652325,0.0329274,0.0172055,10.2925,6.59222,6.33513,5.14383,4.16515,3.09888,0.746452,42.6792,2.513,90.4785,25.0383,8.75326,2.83915,1.28444,1.77513,158,77,5.5,0.928571,6.77551,30,146,24,0.601531,0.355067,0.180929,0.0958781,0.75,2,0.543908,1.98523,2.57666,6.32059,234.476,1788.73,3.6645,3.78034,1.78845,4.52749,2.52317,1.82385,21.2312,0.396518,0.571571,1.23317,1.49554,26.9197,0.358649,2.67439,0.322047,2.51579,45.2842,0.603318,1.65414,0.541746,3.30827,59.5489,0.793365,0.861654,0.712397,3.83659,69.0586,0.920062,0.333333,0.826165,4.05881,73.0586,0.973354,0.111111,0.874018,4.16992,75.0586,1,0.00000000000000177636,0.897944,2.45417,3.3673,30.4582,30.4641,33.506,43.7547,30.3869,30.1631,30.1664,1.25,1.24636,-0.592106,-7.50395,1.2936,1.43064,1.42857,59.6664,59.6819,67.6041,95.814,59.4801,58.8955,58.9043,0,20.5016,25.8361,0,0,0,0,0,0,0,0,20.5016,25.8361,0,0,41.6107,0,0,0,0,22,29,37,43,43,43,34,20,6,68.25,117.375,192.938,243,316.406,253.125,217.688,60.75,306,1543.03,5.04259,13.9481,28.0077,14.0708,14.4214,0,0,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,37,88,216,523,1284,2177,14,30,0,118,10,552,17.3558,26.9027,26.0264,20.7514,12.5999,11.3801,3.85616,0.111787,14.5954,21.2836,21.8216,16.9594,9.65311,5.2667,1.87641,0.251408,21.5206,33.8382,38.2819,39.7426,25.4965,16.1067,7.4799,1.31007,20.94,30.1561,28.39,19.4522,9.81512,4.28049,1.31116,0.156842,0.304038,0.494034,-0.0796735,-0.248949,-0.711731,-0.0083793,0.899842,0,0.0339103,0.0600489,0.624614,0.491554,-0.0471723,0.372887,0.806542,0,0.697609,0.705996,0.568928,0.197128,0.0834045,0.0127147,-0.0710392,0,0.357611,0.606494,0.587743,0.742728,0.575131,1.62589,2.40527,0,0.340203,0.242655,0.345214,0.420981,0.722924,0.394684,0.0235357,0,0.36924,0.423638,1.03074,1.01152,0.557841,0.362026,0.378144,0,0.847626,0.993153,0.701324,0.658712,1.08128,1.15053,0.913497,0,0.874444,0.614381,1.35122,1.52882,2.06223,1.05148,0.0666203,0,3.5,2.22222,1.57639,0.608333,0.527778,0.192744,0,0,0,0,0.269231,0.17094,0.121261,0.0467949,0.0405983,0.0148264,0,0,0,0,0.663651,8.03511,8.02741,8.02066,7.99915,7.999,6.31886,6.18385,6.15975,20.9013,20.7704,20.7417,20.62,20.5869,20.5517,20.4169,20.39,3.52523,3.51415,3.50165,3.45916,3.459,2.78627,2.64878,2.62807,1.22331,1.20081,1.06999,0.651012,0.642979,0.41328,0.41253,0.410365,9.42483,9.13584,8.79833,8.38009,8,8,7.34419,7.27387,23.2696,22.3931,22.0159,21.2448,20.9297,20.6025,19.2501,18.9871,5.46725,5.07491,4.61275,4.54402,3.67323,3.64875,3.46,3.46,4.15386,3.47983,2.97372,2.7164,2.27501,2.09682,1.425,1.20747,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,3,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.0887074,0.4,1.24302,"552-30-7","TRIMELLITIC ANHYDRIDE","Trimellitic anhydride","1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid","OC(=O)c1cc2c(cc1)C(=O)OC2=O",-5.0061,11089,"13-dioxoisobenzofuran-5-carboxylic acid","13-dioxo-5-isobenzofurancarboxylic acid","13-dioxo-2-benzofuran-5-carboxylic acid","13-dioxo-2-benzofuran-5-carboxylic acid","13-bis(oxidanylidene)-2-benzofuran-5-carboxylic acid","trimellitic anhydride","InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H(H1011)","SRPWOOOHEPICQU-UHFFFAOYSA-N","C9H4O5",192.12,"C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O","https://pubchem.ncbi.nlm.nih.gov/compound/11089","Validation"
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"Row1053",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,9,0,0,0,0,5,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136.58,8.03411,17,8,16,7,0,0,1,69.4869,27.3479,1.6087,2,0.166667,3.58352,1.41176,1.56508,7,22.7133,17.5,0.371154,10.6859,0.628584,16.9961,0.999769,17.0567,1.00333,21.264,1.25082,11.7961,0.693885,30,103.605,36,2,125,18.3333,254,481.16,175,456.222,7.97766,17.3205,70,2.5,14.7333,11.3667,70,-8.11887,71.5,5.68333,2.22929,70,143,11.3667,28,70,54.9191,54.8486,69.8077,57.613,56.4541,57.3135,96.9839,3.17082,3.37768,3.37905,3.01754,3.31892,3.34542,3.32487,3.96968,1.71202,3.5615,9.53349,43.7692,20.3457,2.54321,6.56891,3.68074,3.00998,1.88209,0.788675,0.333333,0.821114,0.52582,0.376247,0.26887,0.197169,0.166667,5.73485,2.92471,2.0227,0.78956,0.320083,0.177824,0.716856,0.417816,0.252838,0.112794,0.0800208,0.0889122,6.23558,3.48829,2.70641,1.69241,0.73312,0.277778,1.25345,26.7455,1.7885,27.7912,20,7.92208,3.86818,3.60266,3.8305,54,33,4.125,0.65625,3.125,12,44,12,0.541667,0.287691,0.0924311,0.0317029,0.666667,2,0.75,1.56128,2.18939,4.63638,61.303,324.546,2.25,2.96743,1.81128,3.01163,2.22227,1.41627,18.3975,0.849206,1.18983,2.60998,1.6087,27.3479,0.393569,2.47876,0.393569,2.29162,38.9575,0.560646,1.79584,0.560646,3.05748,51.9771,0.748013,1.02999,0.748013,3.41042,57.9771,0.83436,0.677046,0.83436,3.41042,57.9771,0.83436,0.677046,0.83436,3.41042,57.9771,0.83436,0.677046,0.83436,2.07431,0.000000000000000111022,14.3761,14.3587,18.1881,25.2167,15.0773,14.7797,15.011,1.14706,1.15975,-0.208271,-2.32137,0.71048,0.819206,0.688036,27.6052,27.5576,36.5844,52.7548,29.444,28.7403,29.334,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,7,4,2,0,0,0,0,0,10,5,2,0,0,0,0,0,36,43,1.19444,0.0789283,14.496,8.49247,8.49247,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,30,63,129,269,521,8,14,0,46,0,176,10.7031,15.0336,15.6446,7.68153,5.55182,1.31004,0.0633856,0,9.40072,12.1067,10.9839,7.92724,7.02532,4.3747,1.11336,0,16.9474,30.1573,32.7468,20.8206,18.9083,17.2089,7.87177,0,10.7358,15.4494,13.057,8.57345,8.75318,5.72916,1.1845,0,0.229469,0.536858,-0.149467,0.37273,0.727333,0,0,0,0.486907,0.124715,0.258587,0.919704,1.70768,0,0,0,0.621341,0.329576,0.322483,1.04165,1.76261,0,0,0,0.373208,0.522805,0.709213,0.562332,0.912173,0,0,0,0.592299,0.949503,0.839245,0.885109,1.5883,0,0,0,0.364515,0.842883,1.13827,0.912628,0.60826,0,0,0,0.464122,1.20219,1.28864,1.25736,1.23153,0,0,0,1.07044,0.987237,2.4005,1.13263,1.83704,0,0,0,2,1.11111,0.375,0.16,0,0,0,0,0,0,0.285714,0.15873,0.0535714,0.0228571,0,0,0,0,0,0,0.520873,17.0011,8.02875,8.003,6.14257,6.10739,5.98458,5.88766,5.84495,22.4558,20.7276,20.6901,20.5835,20.4703,20.4304,14.708,14.7014,3.51548,3.467,3.29509,2.59858,2.57463,2.44078,2.35545,2.30299,2.3248,1.46522,1.18346,1.1541,0.968314,0.939944,0.629285,0.411871,17.0917,9.19258,8.31312,7.09777,6.72396,5.50397,4.84202,4.23491,23.0682,21.7351,21.6047,20.7987,19.6697,19.1174,14.6092,14.1642,5.10456,4.21612,3.94208,2.98773,2.85203,1.74875,1.21842,0.480325,3.43771,2.6824,2.20286,1.52878,1.21102,0.799474,0.375809,0.0126018,2,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.591497,0,1.37332,"535-13-7","ETHYL ALPHA-CHLOROPROPIONATE","UNII-SQ49R2F429","C5H9ClO2","CCOC(=O)[C@H](C)Cl",0.5569,6993097,"ethyl (2S)-2-chloropropanoate","(2S)-2-chloropropanoic acid ethyl ester","ethyl (2<I>S</I>)-2-chloropropanoate","ethyl (2S)-2-chloropropanoate","ethyl (2S)-2-chloranylpropanoate","(2S)-2-chloropropionic acid ethyl ester","InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H3H21-2H3/t4-/m0/s1","JEAVBVKAYUCPAQ-BYPYZUCNSA-N","C5H9ClO2",136.58,"CCOC(=O)C(C)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/6993097","Validation"
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"Row1166",0,0,0,0,1,0,0,0,0,0,0,8,1,5,0.384615,2,6,18,4,0,0,0,0,6,2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184.11,10.83,17,13,17,13,1,0,0,69.4869,32.3675,1.90397,5,0.0226805,7.5725,1.59184,1.79051,18,46.9668,37.8462,0.284662,12.4968,0.735106,18.5176,1.08927,19.2065,1.12979,22.808,1.34165,11.9812,0.704777,62,254,112,8,395,32,977,2460,839,5608,12.9625,66,246,3.15385,34.1381,24.2,198.333,0,308,12.1,1.95855,384,1279,13.0294,54.0857,611,168.339,168.402,206.994,166.417,165.684,163.271,297.527,2.46485,3.3956,3.39507,3.09226,3.41044,3.41873,3.43632,3.91736,2.33111,3.21521,28.0325,35.9667,47.6667,3.66667,10.0081,6.01974,5.7023,4.07534,3.05713,1.92928,0.769852,0.463057,0.316795,0.194064,0.132919,0.0803868,6.20668,3.06837,2.12784,1.32017,0.75347,0.412237,0.477437,0.236029,0.118214,0.062865,0.0327595,0.0171765,10.0081,6.01974,5.7023,4.07534,3.05713,1.92928,0.708086,40.4933,2.34601,72.8584,25.8411,9.41298,3.36864,1.91596,2.43915,135,71,5.46154,1.11243,6.91124,29,115,20,0.592033,0.333659,0.154163,0.0720906,0.75,2,0.569298,1.95006,2.60364,6.09089,203.084,1498.36,3.08505,3.67036,1.92202,4.26735,2.52273,1.77422,22.869,0.457581,0.666514,1.38741,1.90397,32.3675,0.465807,2.18349,0.426953,2.66013,45.2222,0.650802,1.42733,0.596518,3.10188,52.732,0.758877,0.985582,0.695578,3.38158,57.4869,0.827305,0.705882,0.758299,3.85217,65.4869,0.942435,0.235294,0.863825,3.85217,65.4869,0.942435,0.235294,0.863825,2.33441,1.79176,26.81,26.8208,33.5323,49.7801,26.4822,26.3536,25.9449,1.53571,1.53129,-0.785654,-7.48834,1.61597,1.74463,1.79991,52.0842,52.1102,67.8503,107.048,51.3485,50.9625,50.09,0,0,36.2381,0,0,0,0,0,0,0,0,0,36.2381,0,0,0,0,0,0,0,18,21,23,24,23,19,2,0,0,53.25,84.375,129.938,151.875,174.656,22.7813,0,0,156,680.375,4.36138,5.91258,25.0899,13.1508,13.3959,5,31,0,0,0,0,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,31,70,165,379,892,1563,13,26,0,98,0,440,16.2412,22.7929,23.6221,21.0303,11.4387,6.44398,7.09732,0,11.7045,16.8046,17.7103,14.345,7.58397,2.79369,2.04375,0,20.5358,29.6209,36.4094,40.5994,26.5194,10.1415,7.84907,0,17.133,23.3553,22.9856,15.4773,7.18557,2.56012,1.11596,0,0.527623,-0.00631466,-0.329105,-0.464189,0.0598024,0.493381,0.123616,0,0.0449401,0.239055,0.550393,0.729852,0.261817,0.0583149,0.261179,0,0.821067,0.702409,0.43219,0.0791053,-0.0437163,-0.00412259,0.00366258,0,0.528001,0.549209,0.603749,0.931686,0.994356,1.16279,1.89219,0,0.176741,0.279275,0.346381,0.374156,0.408493,0.173026,0,0,0.262298,0.614032,1.21994,1.22502,0.447229,0.0101835,0,0,0.897011,0.913121,0.923698,0.802722,0.719616,0.0969657,0,0,0.935004,1.37504,1.74485,1.58244,0.853641,0.703069,0.0448415,0,3.5,2,1.1875,0.733333,0.361111,0.163265,0,0,0,0,0.291667,0.166667,0.0989583,0.0611111,0.0300926,0.0136054,0,0,0,0,0.662101,8.05697,8.05201,8.00606,7.99928,7.999,6.9579,6.95639,6.29646,20.8836,20.729,20.7279,20.4311,20.4299,20.2816,15.6576,15.6543,3.55559,3.54987,3.47265,3.45931,3.459,2.87767,2.86622,2.74198,1.09054,0.689998,0.686303,0.646048,0.530193,0.528427,-0.10008,-0.100415,9.49529,9.44162,8.74403,8.07354,8,8,7.33774,6.97322,23.0972,21.9335,21.8355,19.5724,19.4018,18.3336,16.7563,16.7251,5.41944,5.18687,4.7289,4.11316,3.65997,3.46,3.46,3.0873,3.99711,3.028,2.72469,2.10166,1.85899,1.78958,1.73959,0.959613,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,0.105294,0.461538,-0.405507,"329-71-5","2,5-DINITROPHENOL","2,5-Dinitrophenol","2,5-dinitrophenol","[O-][N+](=O)c1ccc(cc1O)[N+]([O-])=O",-3.9136,9492,"25-dinitrophenol","25-dinitrophenol","25-dinitrophenol","25-dinitrophenol","25-dinitrophenol","25-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-39H","UWEZBKLLMKVIPI-UHFFFAOYSA-N","C6H4N2O5",184.11,"C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/9492","Validation"
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"Row1643",0,0,0,0,0,0,0,0,0,0,0,3,0,6,0.666667,3,0,12,15,0,0,0,0,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,137.227,5.4891,25,10,24,9,0,0,0,116.096,28.9637,1.15855,1,0.0721688,5.2575,1.57895,1.69173,9,32.9107,27.6,0.361068,15.0338,0.601351,23.4549,0.938196,23.7126,0.948502,30.32,1.2128,16.235,0.649399,36,76,42,1,79,20.5,498,766,381,858,10.4208,17.4929,138,3.06667,20.45,14.9429,138,-12.6291,166.5,7.47143,2.01957,138,333,14.9429,45,138,115.571,115.596,130.548,114.426,114.688,112.896,122.786,3.29508,2.60867,2.60848,2.48473,2.61759,2.61556,2.62939,2.55078,0.599167,0.654722,4.30333,50.2657,21.5,2.15,7.81999,4.84607,3.23205,2.09077,1.65776,0.866025,0.781999,0.538452,0.359117,0.232308,0.184195,0.144338,6.42191,3.39817,2.08457,1.1619,0.771329,0.316228,0.642191,0.377575,0.231619,0.129099,0.0857033,0.0527046,7.81999,4.84607,3.23205,2.09077,1.65776,0.866025,1.13272,29.6888,2.13032,38.8621,12.9546,9.18182,6.30404,4.76305,5.78826,81,48,4.8,0.84,5.28,18,96,18,0.48,0.272381,0.162987,0.0706897,1,2,0.664386,1.89546,2.50559,5.30431,112.751,731.995,1.89546,3.28406,0.970951,3.83659,2.43663,1.59467,26.8206,0.741595,1.09043,2.17584,1.15855,28.9637,0.24948,3.48531,0.243654,1.72914,43.2284,0.372349,2.91472,0.363654,2.64229,66.0573,0.568987,2.00156,0.5557,2.64229,66.0573,0.568987,2.00156,0.5557,2.64229,66.0573,0.568987,2.00156,0.5557,2.64229,66.0573,0.568987,2.00156,0.5557,2.07431,0.00000000000000244249,23.9606,23.9654,26.9346,25.3916,23.7337,23.7856,23.4308,0.142857,0.142468,-0.0967743,0.0274223,0.161184,0.156997,0.185668,47.7784,47.7884,53.9659,50.7558,47.3063,47.4141,46.6759,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,9,9,6,3,0,0,0,0,12,15,12,12,0,0,0,0,55,85,1.54545,0.338264,18.6699,10.3844,10.3844,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,18,36,75,153,321,622,10,18,0,54,0,192,10.7572,11.6384,11.8906,11.2668,8.60216,4.70075,1.09157,0.0845142,13.5497,16.9466,18.9994,19.8994,18.036,12.671,5.7051,1.48447,23.587,38.2969,45.8279,53.4818,44.5524,43.4493,21.7184,10.4957,18.46,22.0873,23.8554,26.0823,24.5369,17.0964,7.23382,1.57933,0.423361,-0.0713955,0.0337666,0.880386,1.27,1.27,0,0,0.555366,1.01068,0.555366,1.10897,0.748753,1.47317,0,0,0.676403,0.943093,0.676403,1.10808,0.918728,1.34936,0,0,0.987121,1.02904,0.987121,0.992226,0.945415,1.0711,0,0,0.0117986,0.00584627,0.0117986,0,0.0176977,0,0,0,0.507188,0.156665,0.507188,0,0.164918,0,0,0,0.747093,0.0913912,0.747093,0,0.427471,0,0,0,1.31189,2.13934,2.24692,0.215151,0,0,0,0,1.5,0.666667,0.375,0.24,0.166667,0,0,0,0,0,0.166667,0.0740741,0.0416667,0.0266667,0.0185185,0,0,0,0,0,0.327593,7.02959,6.2348,6.23026,6.23026,5.999,5.999,5.97611,5.76774,20.8186,20.8098,20.8098,20.584,20.5785,20.5785,20.348,20.3472,2.99111,2.70026,2.70026,2.69913,2.469,2.469,2.42245,2.23774,1.59934,1.20898,1.2039,1.2039,1.04577,1.02176,1.02176,-0.0266144,8.53209,7.73205,7.73205,7.3473,6,6,5.12061,4.26795,22.4014,22.3116,22.3116,20.9449,20.5795,20.5795,18.9531,18.8475,4.7816,4.20205,4.20205,3.7066,2.47,2.47,1.45998,0.737949,3.24768,3.06761,3.06761,2.06732,1.45943,1.17159,1.17159,0.411199,0,3,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.864227,0,2.24188,"102-70-5","TRIALLYLAMINE","Triallylamine","N,N-di(prop-2-en-1-yl)prop-2-en-1-amine","C=CCN(CC=C)CC=C",0.5611,7617,"NN-diallylprop-2-en-1-amine","NN-bis(prop-2-enyl)-2-propen-1-amine","<I>N</I><I>N</I>-bis(prop-2-enyl)prop-2-en-1-amine","NN-bis(prop-2-enyl)prop-2-en-1-amine","NN-bis(prop-2-enyl)prop-2-en-1-amine","triallylamine","InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H1-37-9H2","VPYJNCGUESNPMV-UHFFFAOYSA-N","C9H15N",137.22,"C=CCN(CC=C)CC=C","https://pubchem.ncbi.nlm.nih.gov/compound/7617","Validation"
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"Row1648",0,0,0,0,2,0,0,0,0,0,0,0,2,2,0.142857,0,0,14,23,0,0,0,0,12,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,181.325,5.03681,36,13,37,14,2,0,0,186.117,39.0558,1.08488,2,0.0073657,9.82184,2.10811,2.12873,14,47.9487,40.6154,0.309556,20.8475,0.579098,33.6078,0.933551,33.8745,0.940958,43.568,1.21022,20.344,0.565111,62,74,94,8,114,26.5,1180,1252,1182,1306,13.4127,3.60555,264,3.38462,33.6964,24.2183,200.667,12.9168,357.5,12.1091,2.82857,504,2227,6.89176,43.3951,1164,252.071,252.104,272.081,250.541,250.891,248.497,261.71,1.68721,2.3697,2.36961,2.31578,2.37358,2.37269,2.37871,2.34451,0.46125,1.35778,2.71556,47.3063,20.1667,1.55128,8.93287,6.44949,5.24377,4.11616,3.31709,2.63299,0.687144,0.460678,0.308457,0.205808,0.138212,0.0940355,8.72577,6.21034,4.83653,3.68175,2.87184,2.22053,0.671213,0.443596,0.284502,0.184087,0.11966,0.0793045,8.93287,6.44949,5.24377,4.11616,3.31709,2.63299,1.33079,39.1052,2.69216,73.4785,12.8864,9.51354,4.99537,2.9786,3.65566,174,82,6.30769,0.946746,6.20118,30,138,22,0.54359,0.297436,0.163547,0.0898,1,0,0,2.16198,2.76577,6.06201,215.73,1600.37,2.16198,3.67805,0.619382,3.68201,2.75636,1.75871,16.5169,0.280765,0.425979,0.795551,1.08488,39.0558,0.209845,4.08504,0.208253,1.4664,52.7905,0.283641,3.70352,0.281489,2.00469,72.169,0.387761,3.16523,0.384818,2.57135,92.5684,0.497366,2.59858,0.493592,3.00326,108.117,0.580909,2.16667,0.576502,2.87744,103.588,0.556574,2.29248,0.55235,2.23607,3.58352,39.9106,39.9155,42.9317,41.3649,39.6799,39.7326,39.3718,0.142857,0.142468,-0.0967743,0.0274223,0.161184,0.156997,0.185668,79.6784,79.6886,85.9602,82.7024,79.1987,79.3083,78.5579,0,0,64.3478,0,0,0,0,0,0,0,0,0,64.3478,0,0,0,0,0,0,0,17,20,24,28,20,20,20,16,12,20,24,28,20,20,20,16,12,216,216,1,0,26.5915,13.0941,13.3741,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,31,68,152,336,754,1368,13,28,0,96,0,400,16.2764,21.7911,19.9393,14.6493,13.1626,11.3862,6.93904,2.56812,21.5203,33.9812,37.9462,31.0756,26.0714,24.8291,19.7084,10.5861,36.0568,71.7304,107.116,97.6435,73.9813,68.0284,65.4142,43.9521,22.4106,35.8629,40.7636,33.2751,27.1135,25.4708,20.347,11.0161,0.637732,0.435871,0.325765,0.512945,0.9497,0.9497,0.9497,0.9497,0.908858,0.893828,0.808987,0.865924,1.07686,1.19399,1.19399,1.19399,0.947709,0.897652,0.832412,0.895511,1.0913,1.16413,1.16413,1.16413,0.980408,1.00189,0.998277,0.99186,0.991962,1.01457,1.01457,1.01457,0.0144916,0.00794428,0.0120692,0.0101442,0.00339155,0,0,0,0.0541896,0.138915,0.19059,0.148748,0.0306706,0,0,0,0.112678,0.149349,0.236596,0.204288,0.0773413,0,0,0,0.965663,1.5905,1.93133,1.35193,0,0,0,0,1.5,0.444445,0.375,0.302222,0.0138889,0.0783674,0.0486111,0,0,0,0.125,0.0370371,0.03125,0.0251852,0.00115741,0.00653061,0.00405093,0,0,0,0.230211,7.02013,6.20485,6.197,6.098,6.098,6.098,6.09092,5.9,20.7892,20.7765,20.6788,20.6775,20.6775,20.6775,20.4808,20.4795,2.97401,2.66869,2.667,2.568,2.568,2.568,2.55155,2.37,1.162,0.970634,0.964,0.964,0.964,0.868378,0.865,-0.0177422,8.45619,8,7.60528,7,7,7,6.36831,5,22.6341,22.5795,21.6898,21.5795,21.5795,21.5795,19.7337,19.5795,4.78263,4.47,3.96778,3.47,3.47,3.47,2.65065,1.47,3.20699,3.064,2.34092,2.064,2.064,2.064,1.41419,0.936,0,0,0,0,10,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,10,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.897156,0,3.07496,"101-83-7","DICYCLOHEXYLAMINE","Dicyclohexylamine","N-cyclohexylcyclohexanamine","C1CCCCC1NC1CCCCC1",-1.4711,7582,"N-cyclohexylcyclohexanamine","N-cyclohexylcyclohexanamine","<I>N</I>-cyclohexylcyclohexanamine","N-cyclohexylcyclohexanamine","N-cyclohexylcyclohexanamine","dicyclohexylamine","InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H1-10H2","XBPCUCUWBYBCDP-UHFFFAOYSA-N","C12H23N",181.32,"C1CCC(CC1)NC2CCCCC2","https://pubchem.ncbi.nlm.nih.gov/compound/7582","Validation"
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"Row1715",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,10,0,0,0,0,5,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118.134,6.56301,18,8,17,7,0,0,0,75.0586,25.4748,1.41527,2,0.166667,3.58352,1.41176,1.56508,7,22.7133,17.5,0.371154,10.6616,0.592311,17.9725,0.998475,18.2186,1.01215,22.856,1.26978,10.6071,0.589286,30,128,36,2,160,19,254,590,175,718,7.97766,17.3205,70,2.5,14.7333,11.3667,70,-8.11887,71.5,5.68333,2.22929,70,143,11.3667,28,70,57.5,57.5262,70.7632,57.1861,56.1994,56.2143,107.525,3.17082,3.32178,3.32118,2.99209,3.32895,3.35131,3.35097,4.03782,2.32412,3.2706,13.3248,24.6966,25,3.125,6.56891,3.68074,3.00998,1.88209,0.788675,0.333333,0.821114,0.52582,0.376247,0.26887,0.197169,0.166667,5.04817,2.52825,1.42802,0.627708,0.26286,0.120601,0.631021,0.361179,0.178503,0.0896726,0.065715,0.0603006,6.56891,3.68074,3.00998,1.88209,0.788675,0.333333,1.08354,24.1474,1.7885,27.7912,20,7.5974,3.58109,3.30933,3.40088,54,33,4.125,0.65625,3.125,12,44,12,0.541667,0.287691,0.0924311,0.0317029,0.666667,2,0.75,1.56128,2.18939,4.63638,61.303,324.546,2.25,2.96743,1.81128,3.01163,2.22227,1.41627,18.3975,0.849206,1.18983,2.60998,1.41527,25.4748,0.339399,2.75466,0.339399,2.47385,44.5293,0.59326,1.69607,0.59326,3.19716,57.5489,0.766719,0.972765,0.766719,3.53049,63.5489,0.846656,0.639432,0.846656,3.53049,63.5489,0.846656,0.639432,0.846656,3.53049,63.5489,0.846656,0.639432,0.846656,2.07431,0.000000000000000111022,15.0431,15.0498,18.4452,27.9491,14.9631,14.7119,14.7157,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,29.3362,29.3518,37.2456,59.8413,29.1501,28.5654,28.5742,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,7,4,2,0,0,0,0,0,10,5,2,0,0,0,0,0,36,43,1.19444,0.0789283,14.496,8.49247,8.49247,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,30,63,129,269,521,8,14,0,46,0,176,9.19524,11.7423,11.097,6.30661,3.74428,1.00028,0.0845142,0,9.27607,11.574,10.8766,8.42511,6.73644,4.57703,1.48447,0,18.3303,31.3065,35.9005,26.1376,20.0527,20.0978,10.4957,0,9.41054,11.6821,10.6946,7.79983,6.43842,4.66639,1.57933,0,0.541107,0.481598,0.323549,0.476543,0.607208,0,0,0,0.499122,0.244308,0.279524,1.02336,2.09852,0,0,0,0.639149,0.355735,0.359906,1.05721,1.74049,0,0,0,0.80696,0.938193,1.06944,0.987805,1.14676,0,0,0,0.125839,0.115837,0.0390717,0.0569192,0.0301892,0,0,0,0.366149,0.848062,1.12903,0.920438,0.637873,0,0,0,0.443938,1.06691,1.36295,1.02824,0.425357,0,0,0,1.59,1.24913,0.918702,0.817304,0.498341,0,0,0,2,1.11111,0.375,0.16,0,0,0,0,0,0,0.285714,0.15873,0.0535714,0.0228571,0,0,0,0,0,0,0.520873,8.02896,8.0059,8.00297,6.13977,6.10739,5.98454,5.88765,5.84282,20.7321,20.6901,20.5835,20.4703,20.4344,14.7087,14.7078,14.7012,3.51578,3.47198,3.46699,2.60044,2.57463,2.44086,2.35546,2.30386,1.4673,1.18354,1.16853,0.969224,0.96283,0.635005,0.62778,0.411794,9.22932,8.48119,8.28947,6.83914,6.68889,5.47131,4.82991,4.17076,22.1834,21.6541,20.8195,19.6751,19.3858,14.6103,14.54,14.1599,5.11137,4.26652,3.9744,2.99937,2.91154,1.75806,1.22194,0.486803,3.28989,2.39395,1.94652,1.24889,0.86792,0.795252,0.469875,0.148766,2,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,2,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0.0952,0,0.159831,"97-64-3","ETHYL LACTATE","Ethyl lactate","ethyl 2-hydroxypropanoate","CCOC(=O)C(C)O",0.574,7344,"ethyl 2-hydroxypropanoate","2-hydroxypropanoic acid ethyl ester","ethyl 2-hydroxypropanoate","ethyl 2-hydroxypropanoate","ethyl 2-oxidanylpropanoate","2-hydroxypropionic acid ethyl ester","InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h46H3H21-2H3","LZCLXQDLBQLTDK-UHFFFAOYSA-N","C5H10O3",118.13,"CCOC(=O)C(C)O","https://pubchem.ncbi.nlm.nih.gov/compound/7344","Validation"
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"Row1832",0,0,0,1,1,0,0,0,0,0,0,10,3,1,0.0909091,0,10,16,8,0,0,0,0,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,130.171,7.23175,18,10,19,11,2,0,0,75.0586,22.5293,1.25163,3,0.0240563,7.45472,2,2.10744,12,30.4188,21.2,0.272166,12.5717,0.698429,17.1137,0.950763,17.4777,0.970985,21.92,1.21778,14.2932,0.794069,52,119,98,9,212,20.5,501,795,472,1064,9.61149,5.19615,106,2.35556,24.2,18.6667,71.3341,5.90542,101.5,9.33333,1.05684,314,1294,2.61984,16.2103,698,72.3095,72.3132,74.586,72.1354,72.1752,71.9028,76.9133,2.01461,4.97567,4.97551,4.87258,4.98308,4.98139,4.9929,5.05323,0.569444,1.21824,2.9387,23.7521,20,2,6.97469,4.87701,4.26303,3.69157,3.03494,2.13675,0.697469,0.443365,0.284202,0.184579,0.121397,0.08547,5.83396,3.34783,2.45836,1.72617,1.15558,0.672224,0.583396,0.304348,0.163891,0.0863087,0.0462234,0.0268889,6.97469,4.87701,4.26303,3.69157,3.03494,2.13675,0.913045,29.7162,2.22404,54.8355,16.8548,5.54345,1.87618,0.749604,1.04005,83,39,3.9,0.54,2.64,16,52,11,0.57631,0.347727,0.189199,0.0858958,0.666667,2,0.664386,1.48548,2.04327,5.34426,91.947,566.491,3.12193,3.30463,1.29546,3.89605,2.13525,1.6039,10.8498,0.397587,0.541604,1.33798,1.25163,22.5293,0.300156,2.9183,0.272986,1.92745,34.6941,0.462227,2.24247,0.420385,3.35021,60.3038,0.803422,0.819716,0.730695,3.68354,66.3038,0.883359,0.486383,0.803396,3.79465,68.3038,0.910005,0.375271,0.82763,3.90576,70.3038,0.936651,0.26416,0.851864,2.37595,3.3673,14.9146,14.9153,15.3541,15.8191,14.8816,14.8892,14.8378,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,29.6863,29.6881,30.8049,31.9799,29.6021,29.6213,29.4899,0,11.9956,14.7143,0,0,0,0,0,0,0,0,11.9956,14.7143,0,0,25.6798,0,0,0,0,15,20,25,25,19,17,14,3,0,64.125,119.813,177.188,201.234,267.68,333.176,76.8867,0,159,1298.35,8.16573,12.8467,20.433,10.083,10.5912,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,26,61,145,343,816,1412,10,22,0,82,10,370,12.0036,16.6245,14.128,8.11734,2.2311,0.392029,0.0211285,0,13.3297,19.1322,18.2425,13.6887,6.58117,2.39653,0.371119,0,18.8542,30.5147,33.126,32.0052,19.5151,10.738,2.62392,0,20.7545,29.641,27.0093,19.2324,8.34857,2.82929,0.394832,0,0.449546,0.381976,0.315462,0.351299,0.383376,0,0,0,0.219421,0.259459,0.431893,0.983913,2.14331,0,0,0,0.538755,0.579296,0.690512,1.12214,2.08499,0,0,0,0.897176,0.914464,1.03291,1.08933,1.3148,0,0,0,0.0383541,0.0479819,0.0414094,0.0413907,0.099427,0,0,0,0.344571,0.392416,0.748286,0.488515,0.989409,0,0,0,0.682051,0.817274,1.28817,0.950699,2.36655,0,0,0,0.986998,1.09503,1.18931,0.97475,0.280007,0,0,0,1.5,1.33333,0.791667,0.137222,0.0625,0,0,0,0,0,0.166667,0.148148,0.087963,0.0152469,0.00694444,0,0,0,0,0,0.424969,7.0449,6.32037,6.22208,6.1421,6.11233,5.99214,5.87658,5.84341,20.9102,20.8038,20.7286,20.6922,20.5801,20.4683,20.4306,20.3543,3.02681,2.77445,2.68918,2.60477,2.58178,2.45606,2.34087,2.30496,1.53376,1.48528,1.30616,1.23548,1.19034,1.08121,1.00764,-0.0312852,9.03576,8.04836,7.68984,6.96822,6.87117,5.75372,4.89257,4.48396,23.3055,22.4737,21.8702,21.5308,20.7109,19.8087,19.4042,18.753,5.40968,4.45441,4.06831,3.42937,3.24307,2.17778,1.35365,0.898,4.17477,3.28303,2.76609,2.31235,1.67359,1.52775,1.1575,0.733133,1,0,0,0,0,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.864227,0.909091,2.68751,"83-34-1","3-METHYLINDOLE","3-Methylindole","3-methyl-1H-indole","Cc1c[nH]c2ccccc21",-2.2561,6736,"3-methyl-1H-indole","3-methyl-1H-indole","3-methyl-1<I>H</I>-indole","3-methyl-1H-indole","3-methyl-1H-indole","skatole","InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-610H1H3","ZFRKQXVRDFCRJG-UHFFFAOYSA-N","C9H9N",131.17,"CC1=CNC2=CC=CC=C12","https://pubchem.ncbi.nlm.nih.gov/compound/6736","Validation"
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"Row1995",0,1,0,4,0,0,0,0,0,0,0,1,15,6,0.26087,1,0,24,8,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.916,14.108,27,19,31,23,5,0,6,128.382,45.8526,1.69825,14,0.000771605,14.3341,1.824,2.12639,42,76.8958,58.3158,0.195273,22.0737,0.817544,27.9451,1.035,27.5628,1.02084,32.984,1.22163,29.1786,1.08069,128,177.63,414,29,501.918,41,2665,3057.52,2852,3631.3,17.6457,399.89,554,3.23977,71.0476,48.4452,383.944,63.7149,696,24.2226,1.11743,1750,10300,9.16618,57.5909,10622,472.683,471.211,544.073,520.204,514.063,527.756,507.183,1.65684,3.67882,3.6825,3.46243,3.54961,3.56847,3.52766,3.71059,0.573857,2.40404,6.87876,74.8452,28.1574,1.48197,13.533,8.77573,9.94612,9.91731,7.924,5.89227,0.712264,0.381553,0.226048,0.13968,0.076932,0.0439722,13.8828,8.51693,9.58183,9.73825,7.41087,5.34842,0.730675,0.370301,0.217769,0.137158,0.0719502,0.0399136,11.533,7.72416,8.36877,7.73581,6.42467,4.75782,1.1109,70.8217,2.92765,183.242,38.0814,12.9101,3.19236,1.12296,2.16913,265,114,6,0.736842,9.42382,42,310,40,0.667863,0.425984,0.21105,0.0987905,0.75,2,0.44715,1.82383,2.60065,7.24137,444.711,4011.72,3.43162,4.22142,1.89902,4.18699,2.51824,2.00718,17.204,0.23055,0.323095,0.781493,1.69825,45.8526,0.357158,3.05664,0.339649,2.46695,66.6075,0.518823,2.28794,0.493389,3.71785,100.382,0.781901,1.03704,0.74357,3.71785,100.382,0.781901,1.03704,0.74357,3.866,104.382,0.813058,0.888889,0.7732,3.866,104.382,0.813058,0.888889,0.7732,2.85867,7.04578,51.2888,51.1351,59.2636,55.9207,56.4333,55.7399,57.2704,4.13235,4.21652,0.0530073,2.16101,1.41695,1.76783,0.985361,104.996,104.656,123.699,115.109,117.227,115.586,119.307,0,87.3457,0,0,0,0,0,0,0,0,0,87.3457,29.8841,64.7178,36.3385,0,0,0,0,0,44,71,103,134,152,163,182,200,182,81,124,167,196,220,257,298,298,1456,2063,1.4169,6.84421,38.5915,19.0215,19.4487,0,0,0,0,0,0,0,0,0,0,0,0,39,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,49,0,0,0,0,0,23,67,189,540,1540,4400,6778,19,46,6,222,90,1324,36.0454,78.6087,147.562,120.514,60.3352,26.2568,0.495417,0,25.7885,49.5525,62.9387,49.0603,32.2862,12.9103,0.76735,0,33.251,69.3554,105.409,92.3496,63.2269,34.3215,2.48383,0,34.7902,72.6769,117.872,95.3759,56.8578,24.9329,1.57865,0,0.0315227,0.0831113,0.507592,0.727228,-0.132541,-0.397717,-0.842424,0,0.797482,0.666934,0.230917,0.254641,0.310748,0.312736,0.32459,0,0.849171,0.844841,0.581268,0.70882,0.756778,0.517848,0.25286,0,-0.0712701,-0.0139385,0.398139,0.795099,-0.0665108,-0.0121408,0.102051,0,0.678105,0.874659,1.30441,0.898538,1.28406,1.56103,2.01369,0,0.245433,0.257042,0.398368,0.549708,0.630317,0.481198,0.466655,0,0.321412,0.500759,0.766891,1.2205,1.44574,0.747942,0.236286,0,0.562595,0.742743,1.11644,0.940876,1.40089,2.16991,3.4333,0,6,6.07278,4.46485,1.41207,1.08928,0.756338,0.334427,0,0,0,0.333333,0.337377,0.248047,0.0784486,0.0605156,0.0420188,0.0185793,0,0,0,1.11832,17.0066,17.0008,17.0001,17.0001,17.0001,16.999,8.01051,6.28647,22.4657,22.4577,22.4548,22.4546,22.4539,22.4483,20.8615,20.8024,3.48233,3.315,3.3011,3.29433,3.29283,3.29021,3.279,2.74008,1.15181,1.10093,1.04366,0.92717,0.905404,0.867693,0.841476,0.625067,17.1849,17.1086,17.0951,17.0858,17.077,17,9.1878,8.47822,23.8399,23.23,23.045,23.0345,22.7558,22.7006,22.4493,21.9304,5.49333,5.18726,4.50953,4.32151,4.28662,3.73789,3.62614,3.43925,4.23114,3.61579,3.39215,3.15386,2.85043,2.63418,2.48616,2.315,0,0,0,0,1,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,4,2,0,0,1,0,1,4,0,0,0,0,2,0,0,2,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.620765,0,5.36367,"60-57-1, 72-20-8","DIELDRIN, ENDRIN","Dieldrin",,"ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@H]54)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl |o1:3,5,6,8,9,11,12,13|",-5.3764,969491,"(1R2S3S6R7R8S9S11R)-34561313-hexachloro-10-oxapentacyclo[6.3.1.136.027.0911]tridec-4-ene","(1R2S3S6R7R8S9S11R)-34561313-hexachloro-10-oxapentacyclo[6.3.1.136.027.0911]tridec-4-ene","(1<I>R</I>2<I>S</I>3<I>S</I>6<I>R</I>7<I>R</I>8<I>S</I>9<I>S</I>11<I>R</I>)-34561313-hexachloro-10-oxapentacyclo[6.3.1.1<SUP>36</SUP>.0<SUP>27</SUP>.0<SUP>911</SUP>]tridec-4-ene","(1R2S3S6R7R8S9S11R)-34561313-hexachloro-10-oxapentacyclo[6.3.1.136.027.0911]tridec-4-ene","(1R2S3S6R7R8S9S11R)-34561313-hexakis(chloranyl)-10-oxapentacyclo[6.3.1.136.027.0911]tridec-4-ene","(1R2S3S6R7R8S9S11R)-34561313-hexachloro-10-oxapentacyclo[6.3.1.136.027.0911]tridec-4-ene","InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(815)12(1117)18/h2-7H1H2/t2-3+4+5-6-7+10+11-","DFBKLUNHFCTMDC-PICURKEMSA-N","C12H8Cl6O",380.9,"C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/969491","Validation"
"Row2004",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,7,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142.587,8.91167,16,9,16,9,1,0,1,64,24.697,1.54356,3,0.0680414,5.37528,1.63636,1.81712,10,26.2146,18.6667,0.301744,11.2677,0.704231,15.7647,0.985294,15.8826,0.992662,19.704,1.2315,14.1325,0.883282,42,101.605,68,6,157.653,19.3333,357,606.494,291,728.222,8.6536,11.2694,84,2.33333,19.5333,15.1333,62.6667,0,80,7.56667,1.05968,162,481,5.63571,20.8952,243,57.2721,57.1714,64.6739,60.6118,60.0019,60.9826,68.057,2.34623,4.39748,4.39919,4.25265,4.33569,4.34754,4.32771,4.4852,1.29503,2.95568,5.95555,32.1951,20.3457,2.26063,6.85337,4.19838,3.87279,2.86037,1.81676,1.3316,0.761486,0.466486,0.322733,0.220028,0.139751,0.0951143,5.81316,3.02859,2.34069,1.56561,0.746419,0.452039,0.645906,0.33651,0.195057,0.120431,0.0574169,0.0322885,6.52004,4.00593,3.6256,2.57446,1.71585,1.15933,1.00953,28.943,1.97527,41.2348,19.0195,6.58563,2.37528,1.43615,1.73808,67,35,3.88889,0.592593,2.88889,15,33,9,0.585185,0.321501,0.134756,0.0709718,0.666667,2,0.704428,1.53049,2.03748,5.02138,73.3491,421.796,2.72548,3.14932,1.58496,3.43409,2.13846,1.52209,12.5715,0.53084,0.72818,1.70778,1.54356,24.697,0.385891,2.45644,0.363369,2.43628,38.9804,0.60907,1.56372,0.573522,3.40564,54.4902,0.85141,0.594361,0.801718,3.70282,59.2451,0.925705,0.29718,0.871677,3.70282,59.2451,0.925705,0.29718,0.871677,3.70282,59.2451,0.925705,0.29718,0.871677,2.24583,1.79176,13.1641,13.1408,15.0359,16.1216,13.9799,13.8247,14.0746,0.897059,0.91048,-0.0898497,-0.540937,0.451759,0.533078,0.402322,25.4312,25.3712,30.1616,32.7842,27.5081,27.1164,27.7469,0,0,21,0,0,0,0,0,0,0,0,0,21,0,0,0,0,0,0,0,12,13,13,14,7,1,0,0,0,35.25,52.875,82.6875,50.625,7.59375,0,0,0,78,272.531,3.49399,2.19343,17.382,9.17997,9.56519,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,21,46,105,233,528,951,9,18,0,66,0,288,11.899,17.4277,18.2562,9.01539,4.80584,0.289965,0,0,11.1674,15.4996,15.9882,10.6531,4.26281,1.12591,0,0,16.6502,25.4336,30.5505,29.1197,15.7749,6.48976,0,0,17.7862,25.1003,25.4413,16.0683,5.30544,1.57899,0,0,0.543195,0.535979,0.524591,0.361327,-1.0817,0,0,0,0.0579751,0.37023,0.44213,1.15077,0.30379,0,0,0,0.522304,0.699316,0.828343,0.983946,0.347674,0,0,0,0.229583,0.320322,0.528809,0.461197,2.17978,0,0,0,0.552298,0.777084,1.25234,1.23199,2.88167,0,0,0,0.372519,0.403691,0.596464,0.767868,0.0012254,0,0,0,0.910372,0.806521,1.30147,1.16618,0.627811,0,0,0,0.392698,0.589046,1.07879,0.978632,6.47804,0,0,0,2.5,1.33333,0.5625,0.413333,0,0,0,0,0,0,0.3125,0.166667,0.0703125,0.0516667,0,0,0,0,0,0,0.601146,17.0011,8.00612,6.30968,6.17046,6.14608,5.99918,5.84839,5.82629,22.4559,20.8895,20.7506,20.7263,20.5782,20.4285,20.4065,20.2725,3.47275,3.29588,2.77405,2.63953,2.6097,2.46791,2.31469,2.29501,1.68764,1.53865,1.52965,1.25204,1.23446,1.10912,1.00873,0.646105,17.0924,8.81731,8.14556,7.40013,6.93574,5.98985,4.69539,4.49578,23.3857,22.6518,22.023,21.5902,20.5232,19.3268,19.1414,18.0445,5.18532,4.42498,3.88862,3.47018,2.8801,2.34303,1.10073,0.886584,4.05531,3.15665,2.77056,2.14022,1.28579,1.09804,0.837751,0.404224,1,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.0928263,0.666667,2.46067,"59-50-7","3-METHYL-4-CHLOROPHENOL","4-Chloro-3-methylphenol","4-chloro-3-methylphenol","Cc1cc(O)ccc1Cl",-1.301,1732,"4-chloro-3-methyl-phenol","4-chloro-3-methylphenol","4-chloro-3-methylphenol","4-chloro-3-methylphenol","4-chloranyl-3-methyl-phenol","4-chloro-3-methyl-phenol","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-49H1H3","CFKMVGJGLGKFKI-UHFFFAOYSA-N","C7H7ClO",142.58,"CC1=C(C=CC(=C1)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/1732","Validation"
"Row2009",0,0,0,0,0,0,0,0,0,0,0,1,0,18,0.947368,1,0,20,36,0,0,0,0,18,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,284.488,5.08015,56,20,55,19,0,0,0,325.212,62.0359,1.10778,1,0.00225527,12.189,1.76471,1.83942,17,97.0997,131.3,0.423398,32.0915,0.573063,52.7608,0.942157,53.1174,0.948525,68.272,1.21914,32.4154,0.578847,76,142,76,1,160,42,4948,6726,4511,7794,21.8864,95.483,1313,6.91053,52.4022,33.1326,1313,-58.4978,3564,16.5663,8.06566,1313,7128,33.1326,190,1313,1296.63,1296.65,1306.76,1296.39,1295.63,1295.64,1339.53,2.92352,0.951688,0.95166,0.936298,0.952023,0.953067,0.953051,0.990216,2.31973,3.33321,12.2411,246.87,40.6667,2.03333,14.8911,9.77006,7.13227,4.38503,2.92391,1.94251,0.744553,0.514213,0.375383,0.257943,0.182744,0.129501,13.6692,8.98839,6.09349,3.9942,2.64755,1.7471,0.683459,0.473073,0.32071,0.234953,0.165472,0.116473,14.8911,9.77006,7.13227,4.38503,2.92391,1.94251,1.41922,59.775,3.58703,101.605,22.4386,19.6364,16.69,18.6965,16.3866,521,279,13.95,2.455,24.76,99,646,90,0.500833,0.234605,0.109403,0.0542419,1,2,0.432193,3.28418,3.97371,7.25249,755.005,9522.52,3.42193,4.28903,0.747585,4.41887,3.79994,1.98676,91.0776,0.424985,0.736571,0.999792,1.10778,62.0359,0.190755,4.69957,0.190755,1.4587,81.687,0.251181,4.34866,0.251181,1.91346,107.154,0.32949,3.89389,0.32949,2.44342,136.831,0.420746,3.36394,0.420746,3.0214,169.199,0.520272,2.78595,0.520272,3.53604,198.018,0.608891,2.27131,0.60889,1.99317,0.0000000000000479616,134.545,134.547,135.753,139.761,134.516,134.427,134.429,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,268.589,268.595,271.742,282.383,268.515,268.282,268.286,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,17,16,15,14,13,12,11,10,18,17,16,15,14,13,12,11,210,229,1.09048,0.214234,38.6616,20.1552,20.1552,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,38,74,148,290,580,1169,20,38,0,114,0,380,22.7131,26.2789,24.0588,22.5973,21.2334,19.8696,18.5057,17.1418,30.9912,44.2078,48.3613,45.4556,42.5539,39.6522,36.7505,33.8488,53.8445,100.977,141.933,134.132,125.893,117.653,109.414,101.174,31.5948,45.1201,49.3998,46.5286,43.551,40.5735,37.5959,34.6183,0.907926,0.862438,0.907432,0.901819,0.895458,0.888188,0.8798,0.870014,0.92523,0.930409,0.967132,0.961073,0.954206,0.946359,0.937303,0.926739,0.984644,0.949947,0.993028,0.985909,0.977841,0.968621,0.957982,0.945571,0.940857,1.0009,0.972017,0.973567,0.975325,0.977333,0.97965,0.982353,0.0393496,0.0162272,0.0171758,0.0182493,0.0194659,0.0208564,0.0224607,0.0243324,0.0441547,0.133243,0.140251,0.149016,0.158951,0.170304,0.183405,0.198688,0.135105,0.164492,0.162943,0.173127,0.184668,0.197859,0.213079,0.230836,0.527148,0.239922,0.251431,0.267146,0.284956,0.30531,0.328795,0.356194,1.5,0.444445,0.25,0.16,0.111111,0.0816326,0.0625,0.0493827,0.04,0.0330579,0.0789474,0.0233918,0.0131579,0.00842105,0.00584795,0.00429646,0.00328947,0.00259909,0.00210526,0.00173989,0.143796,8.02864,7.99917,6.21049,6.18653,6.1744,6.15567,6.13363,6.107,20.7905,20.7664,20.7547,20.7365,20.7151,20.6891,20.6604,20.6289,3.51522,3.45918,2.6802,2.65634,2.64396,2.62492,2.60251,2.5755,0.960799,0.932859,0.90903,0.889977,0.876148,0.867791,0.650851,0.411616,9.09808,8,7.96965,7.87989,7.73432,7.53833,7.29857,7.02258,22.5539,22.4775,22.3519,22.1796,21.9644,21.7116,21.4273,21.1189,4.96501,4.43795,4.34396,4.19333,3.9926,3.74886,3.46973,3.46,3.19968,3.02665,2.92281,2.7632,2.55513,2.30535,2.02121,1.71079,1,16,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,16,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.32193,-0.414138,0,4.77488,"57-11-4","STEARIC ACID","Octadecanoic acid","octadecanoic acid","CCCCCCCCCCCCCCCCCC(O)=O",-6.1414,5281,"stearic acid","octadecanoic acid","octadecanoic acid","octadecanoic acid","octadecanoic acid","stearic acid","InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H21H3(H1920)","QIQXTHQIDYTFRH-UHFFFAOYSA-N","C18H36O2",284.5,"CCCCCCCCCCCCCCCCCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5281","Validation"
"Row2010",0,0,0,0,0,0,0,0,0,0,0,1,0,16,0.941176,1,0,18,32,0,0,0,0,16,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,256.434,5.12868,50,18,49,17,0,0,0,282.193,56.1928,1.12386,1,0.00451055,10.8027,1.74194,1.82239,15,83.5401,106,0.424485,28.6846,0.573693,47.2,0.944,47.5304,0.950607,61.04,1.2208,28.9643,0.579286,68,134,68,1,152,38,3578,5008,3221,5828,19.8406,75.8947,954,6.23529,45.3531,29.3366,954,-47.3634,2347.5,14.6683,7.24448,954,4695,29.3366,153,954,939.375,939.393,948.401,939.161,938.49,938.5,977.585,2.9038,1.06104,1.06101,1.04162,1.06146,1.06278,1.06276,1.10967,2.32123,3.30065,12.1033,197.76,37.6667,2.09259,13.4768,8.77006,6.42516,3.88503,2.57035,1.69251,0.748714,0.515886,0.377951,0.259002,0.183597,0.130193,12.255,7.98839,5.38638,3.4942,2.29399,1.4971,0.680831,0.469905,0.316846,0.232946,0.163857,0.115161,13.4768,8.77006,6.42516,3.88503,2.57035,1.69251,1.40972,53.775,3.33039,87.6125,21.7557,17.6364,14.6965,16.7047,14.3996,415,224,12.4444,2.22222,20,80,468,72,0.500926,0.232894,0.107669,0.0533243,1,2,0.463325,3.12799,3.81076,6.94701,583.047,6627.45,3.28104,4.13731,0.803072,4.26908,3.64511,1.92968,75.8624,0.44252,0.761145,1.0496,1.12386,56.1928,0.199129,4.52,0.199129,1.5062,75.3098,0.266873,4.13766,0.266873,1.99625,99.8124,0.353703,3.64761,0.353703,2.56359,128.18,0.454227,3.08027,0.454227,3.17999,158.999,0.563442,2.46387,0.563442,3.71856,185.928,0.658869,1.92529,0.658869,1.99147,0.00000000000000155431,108.244,108.246,109.425,113.347,108.216,108.129,108.131,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,215.988,215.994,219.088,229.556,215.915,215.686,215.69,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,15,14,13,12,11,10,9,8,16,15,14,13,12,11,10,9,171,188,1.09942,0.191683,34.6616,18.1726,18.1726,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,34,66,132,258,516,1041,18,34,0,102,0,340,20.3774,23.5934,21.3311,19.8696,18.5057,17.1418,15.778,14.4141,27.5843,39.1467,42.5579,39.6522,36.7505,33.8488,30.9471,28.0454,48.1036,89.7461,125.454,117.653,109.414,101.174,92.935,84.6956,28.1436,39.9546,43.4446,40.5735,37.5959,34.6183,31.6407,28.6632,0.896777,0.846081,0.894912,0.887639,0.879246,0.869454,0.857882,0.843996,0.915284,0.921068,0.960898,0.952986,0.943857,0.933207,0.92062,0.905516,0.981892,0.942609,0.989538,0.980202,0.969429,0.956861,0.942007,0.924183,0.934193,1.0013,0.969418,0.971425,0.97374,0.976442,0.979634,0.983465,0.0437384,0.0180371,0.0193594,0.0207422,0.0223378,0.0241993,0.0263992,0.0290391,0.049494,0.149355,0.159417,0.170804,0.183942,0.199271,0.217386,0.239125,0.150842,0.183652,0.184476,0.197653,0.212857,0.230595,0.251558,0.276714,0.584146,0.265863,0.282528,0.302708,0.325993,0.35316,0.385265,0.423791,1.5,0.444445,0.25,0.16,0.111111,0.0816326,0.0625,0.0493827,0.04,0.0330579,0.0882353,0.0261438,0.0147059,0.00941177,0.00653595,0.00480192,0.00367647,0.00290487,0.00235294,0.00194458,0.160713,8.02864,7.99917,6.20796,6.18397,6.16868,6.1457,6.11856,6.08641,20.788,20.764,20.7493,20.727,20.7007,20.6693,20.635,20.5983,3.51521,3.45918,2.67765,2.6537,2.63806,2.61468,2.58704,2.55442,0.983557,0.949506,0.920061,0.896307,0.878982,0.8685,0.650852,0.411618,9.09808,8,7.96163,7.84864,7.66683,7.4246,7.13206,6.80055,22.5478,22.4532,22.2981,22.0863,21.8239,21.5187,21.1803,20.8199,4.96501,4.42923,4.31055,4.12238,3.87459,3.57767,3.46,3.24285,3.19968,3.01581,2.88463,2.68584,2.42963,2.12591,1.78565,1.42091,1,14,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,14,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.383253,0,4.29408,"57-10-3","PALMITIC ACID","Hexadecanoic acid","hexadecanoic acid","CCCCCCCCCCCCCCCC(O)=O",-6.4202,985,"palmitic acid","hexadecanoic acid","hexadecanoic acid","hexadecanoic acid","hexadecanoic acid","palmitic acid","InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H21H3(H1718)","IPCSVZSSVZVIGE-UHFFFAOYSA-N","C16H32O2",256.42,"CCCCCCCCCCCCCCCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/985","Validation"
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"Row2025",0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,7,11,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156.057,8.21351,19,8,18,7,0,0,2,80.7106,29.0472,1.5288,1,0.144338,3.8712,1.5,1.62239,6,23.2521,18.75,0.403271,11.8086,0.621505,18.5294,0.975232,18.3927,0.968037,23.056,1.21347,13.3421,0.702216,28,43.2099,30,1,41.2099,17.1667,272,302.099,195,211.519,8.21993,11.6189,75,2.67857,14.3167,11.0143,75,-8.69879,82.5,5.50714,2.52446,75,165,11.0143,28,75,61.374,61.2042,78.1608,66.6073,66.0593,66.7072,66.974,2.91961,2.73335,2.73558,2.45188,2.65898,2.66732,2.65827,2.63941,0.157236,0.442901,1.33772,31.281,12.6914,1.58642,6.40578,3.80806,2.68252,1.56295,1.12994,0.288675,0.800722,0.544009,0.383217,0.260491,0.225987,0.144338,6.54343,3.68324,2.43717,1.27053,0.977465,0.253546,0.817928,0.526177,0.348167,0.211756,0.195493,0.126773,5.73911,3.33666,2.34919,1.3705,0.801403,0.19245,1.57853,31.3235,1.87875,26.5104,14,8.53247,5.66523,5.53247,6.04229,61,37,4.625,0.875,3.3125,13,46,12,0.491667,0.255243,0.125887,0.0319865,1,2,0.75,1.90564,2.3637,4.61204,66.1835,345.903,1.90564,2.96457,1.40564,2.89629,2.37086,1.40461,18.5204,0.755739,1.10261,2.16497,1.5288,29.0472,0.359894,2.71913,0.366626,1.71878,32.6569,0.404617,2.52914,0.412186,2.83978,53.9557,0.668508,1.40815,0.681014,2.83978,53.9557,0.668508,1.40815,0.681014,2.83978,53.9557,0.668508,1.40815,0.681014,2.83978,53.9557,0.668508,1.40815,0.681014,2,0.00000000000000111022,15.8432,15.795,20.3097,17.2851,17.3642,17.1995,17.4322,1.43697,1.46488,-0.0396315,1.1082,0.54726,0.650899,0.418883,30.2495,30.1251,40.6591,33.462,34.1812,33.7481,34.4455,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,6,5,2,1,0,0,0,0,6,5,2,1,0,0,0,0,36,36,1,0,14.6585,8.44686,8.44686,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,7,14,27,55,107,219,437,8,14,0,42,0,146,12.3249,13.6322,13.4976,14.4299,8.85695,9.73131,0,0,10.3245,13.7782,14.1684,13.6737,9.89947,3.2195,0,0,18.502,34.366,36.646,37.14,36.3087,10.2296,0,0,13.4267,18.9998,19.2554,18.3389,16.3281,8.41763,0,0,0.0925732,0.15704,-0.433099,0.55884,0.664955,3.29042,0,0,0.484627,0.820587,1.06193,0.471126,0.217968,0.0375574,0,0,0.611009,0.886687,1.0322,0.785223,0.564476,0.244875,0,0,0.329514,0.333436,0.362466,0.678173,0.743969,3.49541,0,0,0.696922,0.697672,0.814291,1.86045,2.43655,0,0,0,0.754088,0.497674,0.097761,0.652847,0.469272,0,0,0,1.01228,0.713036,0.122205,1.3962,0.974943,0,0,0,1.404,1.16045,2.69017,1.8854,2.35675,0,0,0,1.5,0.666667,0.375,0.08,0.0555556,0,0,0,0,0,0.214286,0.0952381,0.0535714,0.0114286,0.00793651,0,0,0,0,0,0.38246,17.0021,17.0001,7.03141,6.09746,6.09161,5.98859,5.89946,5.88926,22.4569,22.4547,20.6802,20.6742,20.5818,20.4783,20.4764,15.5921,3.29629,3.29362,2.99305,2.56008,2.54435,2.44645,2.3633,2.34285,2.32587,2.32348,1.17156,1.157,1.07436,0.967663,0.959517,-0.0284598,17.0909,17.0909,8.40879,6.95148,6.57325,5.56021,4.95762,4.36683,22.9711,22.9595,21.5008,21.2467,20.7274,19.5429,19.402,15.044,4.68,4.17455,3.90316,2.84446,2.6608,1.73861,1.20099,0.637426,3.10745,3.01202,2.33508,1.58936,1.40094,1.28511,0.180301,0.158381,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.591497,0,1.94034,"51-75-2","Mechlorethamine","Nitrogen mustard","2-chloro-N-(2-chloroethyl)-N-methylethanamine","CN(CCCl)CCCl",-0.7696,4033,"2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine","2-chloro-N-(2-chloroethyl)-N-methylethanamine","2-chloro-<I>N</I>-(2-chloroethyl)-<I>N</I>-methylethanamine","2-chloro-N-(2-chloroethyl)-N-methylethanamine","2-chloranyl-N-(2-chloroethyl)-N-methyl-ethanamine","bis(2-chloroethyl)-methyl-amine","InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H21H3","HAWPXGHAZFHHAD-UHFFFAOYSA-N","C5H11Cl2N",156.05,"CN(CCCl)CCCl","https://pubchem.ncbi.nlm.nih.gov/compound/4033","Validation"
"Row2034",0,0,0,1,1,0,0,0,0,0,0,12,2,14,0.538462,1,11,32.5,13,0,0,0,0,15,2,2,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,444.635,11.7009,38,25,39,26,2,0,6,199.421,80.7122,2.124,12,0.000514403,15.145,1.60428,1.83272,42,118.183,115.28,0.222374,27.4837,0.723256,39.9137,1.05036,40.9757,1.07831,46.976,1.23621,29.8816,0.786357,132,503.672,300,19,888.783,59.0833,5763,11939,5457,22201,23.6043,14929.3,1441,4.80333,93.4189,56.8674,1192.13,40.612,2585.5,28.4337,3.375,2224,11147,31.1656,202.807,5880,1073.62,1069.72,1238.69,1094.67,1087.81,1087.77,1636.76,2.14698,2.19034,2.19403,2.02278,2.16918,2.17368,2.17574,2.45352,5.84089,6.41988,58.9196,225.96,76.1605,3.04642,19.1019,11.4294,11.9883,8.37254,7.80521,4.78366,0.764077,0.439594,0.299707,0.167451,0.114783,0.064644,15.5137,8.02676,6.52491,4.11125,3.05617,1.62116,0.620549,0.308722,0.163123,0.082225,0.0449437,0.0219075,18.2686,10.9483,11.4078,7.75762,6.92051,4.36609,0.926165,85.7013,3.30345,207.909,65.3024,19.9032,7.0675,4.05408,5.62663,437,219,8.76,1.3088,19.6512,80,882,82,0.612524,0.34108,0.18764,0.0884232,0.833333,2,0.371508,2.5045,3.2758,8.01547,982.739,11550.3,4.37366,4.61499,1.77391,5.1444,3.12025,2.13766,47.3936,0.298401,0.451351,0.871357,2.124,80.7122,0.404732,3.12392,0.385636,3.09597,117.647,0.589941,2.15196,0.562107,4.43162,168.402,0.844452,0.816304,0.804609,4.3194,164.137,0.823067,0.928532,0.784233,4.53689,172.402,0.86451,0.711041,0.823721,4.53689,172.402,0.86451,0.711041,0.823721,2.51534,3.4012,89.6857,89.348,104.052,142.144,91.2617,90.6361,90.6486,3.59468,3.76548,-0.946589,-12.7364,2.60855,2.77833,2.70794,176.338,175.575,209.05,297.025,179.915,178.494,178.589,0,57.3927,72.1873,0,0,0,0,0,0,0,0,57.3927,72.1873,0,0,0,0,0,0,0,40,50,68,74,86,91,92,94,81,112.625,206.438,312.938,461.438,639,863.156,1174.92,1273.22,849,7386.63,8.70039,73.7149,48.9592,25.0631,25.2516,0,26,0,0,30,13,6,0,0,0,0,66,8,14,0,0,0,0,0,0,0,0,0,0,0,0,21,31,17,0,0,7,0,0,0,0,26,66,156,396,955,2426,4050,25,52,0,212,10,1012,38.8903,67.6294,84.0265,116.377,69.344,65.9731,82.8088,39.7941,27.4458,41.2772,47.4744,48.7936,41.3618,40.2293,37.389,26.6347,43.3748,79.1257,92.6985,104.619,87.4992,78.4877,93.1224,65.262,39.2071,59.7383,69.7077,64.5781,57.3392,56.1143,50.4229,30.8861,0.282524,0.213549,0.0725467,-0.0547426,0.0776729,0.112844,0.111077,-0.119697,0.259594,0.225202,0.0472919,0.1629,0.228951,0.274401,0.0619599,0.257214,0.456352,0.382991,0.330091,0.255901,0.567823,0.531224,0.303235,0.279057,0.0134403,0.0381684,0.0645124,0.243871,0.0979352,0.0570681,0.396277,0.0626285,0.698651,0.887381,1.58201,1.97269,1.44528,1.13343,1.32772,0.929555,0.339383,0.524231,0.577162,0.934486,0.510368,0.800798,0.872401,1.71009,0.467745,0.666912,0.823424,1.00762,0.876981,1.19453,1.24586,2.00244,0.720545,0.961324,1.5416,1.97994,1.41313,1.26367,1.50784,1.36184,8,4,3.56944,1.94944,1.37889,0.813061,0.63113,0.388771,0.149383,0.0991736,0.333333,0.166667,0.148727,0.0812269,0.0574537,0.0338775,0.0262971,0.0161988,0.00622428,0.00413223,0.874137,35.0004,17.0011,9.01443,9.00372,8.999,8.999,8.02877,8.00302,26.5238,22.4559,20.8987,20.8121,20.75,20.7363,20.7322,20.6416,3.94705,3.92831,3.919,3.919,3.51553,3.4671,3.2959,3.13066,0.627849,0.412112,0.295,0.295,0.28463,0.25284,0.125762,-0.1683,35.0346,17.0924,9.86366,9.44556,9.23561,9.12979,9,9,26.7003,23.4263,22.8681,22.4836,22.1576,22.0463,21.7825,21.257,5.55476,5.33384,5.0735,4.93944,4.47776,4.21846,4.15727,3.96128,4.22546,3.99121,3.32171,3.13577,3.07306,2.73171,2.55854,2.31688,3,0,1,1,0,0,0,2,7,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,6,3,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,4,3,0,0,0,0,0,0,0,1,2,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.02237,-0.592777,0.423077,4.89097,"174514-07-9","ISOPROPAZOL","Fluazolate","isopropyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate","CC(C)OC(=O)c1cc(-c2[n][n](C)c(c2Br)C(F)(F)F)c(F)cc1Cl",-7.1506,3083545,"isopropyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoate","5-[4-bromo-1-methyl-5-(trifluoromethyl)-3-pyrazolyl]-2-chloro-4-fluorobenzoic acid propan-2-yl ester","propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate","propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate","propan-2-yl 5-[4-bromanyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloranyl-4-fluoranyl-benzoate","5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid isopropyl ester","InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(1920)21)23(3)22-12/h4-6H1-3H3","FKLQIONHGSFYJY-UHFFFAOYSA-N","C15H12BrClF4N2O2",443.62,"CC(C)OC(=O)C1=C(C=C(C(=C1)C2=NN(C(=C2Br)C(F)(F)F)C)F)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3083545","Validation"
"Row2036",0,0,0,1,2,0,0,0,0,0,0,13,3,11,0.392857,1,12,35,23,0,0,0,0,21,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.422,7.33513,49,26,51,28,3,0,2,275.121,74.8402,1.52735,10,0.000136402,17.7998,1.80347,1.98299,42,126.02,129.846,0.23336,32.5702,0.664699,48.1137,0.981913,49.1377,1.00281,60.096,1.22645,35.0338,0.714976,138,398,292,20,725,57.5,7088,12019,7117,19352,24.7604,954.456,1688,5.19385,97.6918,59.3828,1312.97,84.5148,3298,29.6914,3.67208,2858,17144,25.4931,200.191,11921,1310.46,1308.97,1443.01,1303.98,1299.98,1293.07,1766.65,1.63139,1.94783,1.94903,1.86239,1.95125,1.9543,1.95732,2.10874,2.34953,5.99048,36.3165,284.046,63.25,2.43269,18.897,12.3079,11.8846,9.22208,7.82527,5.74053,0.726807,0.439567,0.289869,0.174001,0.11341,0.0700065,15.4753,8.73145,7.29333,4.36607,2.92878,1.89409,0.595204,0.311837,0.177886,0.0823786,0.0424461,0.0230986,18.897,12.3079,11.8846,9.22208,7.82527,5.74053,0.935512,77.8041,3.60377,220.781,64.5599,18.6928,7.26364,3.87252,5.22222,519,249,9.57692,1.53254,22.8462,93,958,76,0.592857,0.341949,0.183107,0.0957909,1,2,0.361572,2.69026,3.4189,8.11101,1111.14,13691.4,3.93121,4.67275,1.95006,5.29421,3.22361,2.14999,44.2276,0.238539,0.367818,0.674022,1.52735,74.8402,0.272027,4.08736,0.26073,2.48811,121.918,0.443142,3.1266,0.424739,3.94044,193.082,0.701807,1.67427,0.672662,4.55269,223.082,0.81085,1.06202,0.777177,4.5935,225.082,0.81812,1.02121,0.784144,4.5935,225.082,0.81812,1.02121,0.784144,2.46047,5.19296,104.457,104.33,115.106,143.797,103.949,103.626,103.093,1.30952,1.37657,-0.646542,-7.69359,1.39722,1.46905,1.53758,207.634,207.311,230.858,295.651,206.56,205.889,204.777,0,56.1024,143.451,0,0,0,0,0,0,0,0,56.1024,143.451,0,0,0,0,0,0,0,41,53,69,82,95,108,105,117,127,114,197.75,315.875,402.375,547.594,686.906,957.563,1389.94,1350,19475.4,14.4262,204.373,52.3765,26.0381,26.2361,0,4,0,0,8,0,0,0,5,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,28,69,163,403,969,2398,4056,26,56,0,220,10,1034,32.7541,49.2001,53.5247,57.3564,47.7077,37.8407,39.3292,38.0694,33.7578,50.5316,58.7435,58.7693,55.4346,50.436,49.2414,47.7517,52.6599,93.2239,117.727,135.621,127.504,119.281,106.704,129.619,44.3415,65.511,74.3775,72.4839,67.7121,60.6523,58.9696,56.5603,0.601634,0.491382,0.248617,0.299968,0.287223,0.511105,0.377047,0.46197,0.22298,0.405746,0.31718,0.298574,0.373725,0.689118,0.84792,0.23424,0.484919,0.592057,0.548917,0.505838,0.530091,0.8833,0.872302,0.405072,0.750538,0.815475,0.822514,1.00358,0.94034,0.82955,0.926832,1.02688,0.128236,0.138936,0.199616,0.139949,0.129215,0.126637,0.163797,0.175915,0.439341,0.470346,0.403506,0.576482,0.875088,0.502931,0.633815,0.900629,0.712509,0.71749,0.655193,0.893762,1.13967,0.892738,0.851379,1.18615,0.878795,1.12964,1.61525,1.31453,1.0778,0.758742,1.15213,0.980859,6.5,3.77778,2.5,1.43167,1.31,0.732245,0.4375,0.29506,0.239375,0.210693,0.26,0.151111,0.1,0.0572667,0.0524,0.0292898,0.0175,0.0118024,0.009575,0.00842771,0.697373,9.00517,9.00296,8.01134,8.00885,7.04797,6.32256,6.30375,6.22038,20.9052,20.8858,20.8009,20.7482,20.7307,20.7283,20.7279,20.6901,3.92986,3.92723,3.48246,3.47917,3.02205,2.78926,2.77074,2.68952,0.968633,0.963646,0.862577,0.627278,0.625277,0.28517,0.283966,-0.0367328,9.5191,9.34521,9.14738,8.99483,8.44488,8.18363,8.03683,7.8037,23.2556,23.1576,22.6399,22.1441,21.9606,21.8641,21.8544,21.6426,5.41674,5.25539,4.96532,4.64093,4.61299,4.28957,4.08881,3.78993,4.07683,4.03234,3.36982,3.1435,2.8207,2.80498,2.65574,2.37358,4,1,0,1,1,1,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,4,4,0,0,1,0,2,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,3,3,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5.12928,-0.798443,0.428571,5.10795,"153233-91-1","ETOXAZOLE","Etoxazole","4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole","CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C",-7.7852,153974,"4-(4-tert-butyl-2-ethoxy-phenyl)-2-(26-difluorophenyl)-45-dihydrooxazole","4-(4-tert-butyl-2-ethoxyphenyl)-2-(26-difluorophenyl)-45-dihydrooxazole","4-(4-<I>tert</I>-butyl-2-ethoxyphenyl)-2-(26-difluorophenyl)-45-dihydro-13-oxazole","4-(4-tert-butyl-2-ethoxyphenyl)-2-(26-difluorophenyl)-45-dihydro-13-oxazole","2-[26-bis(fluoranyl)phenyl]-4-(4-tert-butyl-2-ethoxy-phenyl)-45-dihydro-13-oxazole","4-(4-tert-butyl-2-ethoxy-phenyl)-2-(26-difluorophenyl)-2-oxazoline","InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(23)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-1117H512H21-4H3","IXSZQYVWNJNRAL-UHFFFAOYSA-N","C21H23F2NO2",359.4,"CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F","https://pubchem.ncbi.nlm.nih.gov/compound/153974","Validation"
"Row2040",0,0,0,1,3,0,0,0,0,0,0,20,4,6,0.193548,2,18,42,18,0,0,0,0,22,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.401,8.13916,46,28,49,31,4,0,0,254.084,70.9177,1.54169,9,0.0000295318,20.8601,1.98817,2.10645,45,141.313,159.357,0.251525,32.7061,0.711002,45.3412,0.985678,46.4534,1.00986,57.472,1.24939,36.6203,0.796093,150,424,306,22,760,61,9814,16620,10452,29253,26.9923,87.0115,2231,5.90212,107.034,64.5047,1689,149.32,5077.5,32.2523,4.43854,3522,22225,23.2204,238.176,16515,1694.53,1695.04,1979.07,1681.08,1672.65,1657.25,2298.82,1.29359,1.79719,1.79702,1.7011,1.80112,1.80462,1.80864,1.91527,2.66256,5.90478,31.3327,103.926,66.75,2.38393,19.5623,13.5595,12.3369,10.6762,8.74736,6.94766,0.698652,0.437403,0.280384,0.180952,0.115097,0.074706,15.1631,8.7883,6.4591,4.48399,2.94642,1.8828,0.54154,0.283494,0.146798,0.0759998,0.0387687,0.0202452,19.5623,13.5595,12.3369,10.6762,8.74736,6.94766,0.850481,85.0357,4.01818,244.304,49.303,18.2312,7.46666,3.65999,4.86165,740,339,12.1071,2.05102,31.2194,113,1298,122,0.58434,0.346245,0.184903,0.0995347,1,2,0.343382,3.05309,3.70385,8.29031,1400.06,18495.7,4.30735,4.77194,1.59791,5.85208,3.53282,2.1758,41.2077,0.175341,0.277217,0.475246,1.54169,70.9177,0.279111,3.98187,0.260998,2.43009,111.784,0.43995,3.09347,0.4114,3.61992,166.516,0.655359,1.90364,0.61283,4.47433,205.819,0.810044,1.04923,0.757476,4.79509,220.574,0.868115,0.728473,0.811779,4.8115,221.329,0.871086,0.712063,0.814557,2.53243,6.98472,125.686,125.723,146.725,171.006,124.687,124.082,122.93,1.28571,1.28202,-0.667233,-5.66868,1.35725,1.4585,1.51419,250.087,250.164,294.118,348.176,248.018,246.705,244.346,0,65.7289,252.357,0,0,0,0,0,0,0,0,65.7289,252.357,0,0,0,0,0,0,0,44,59,76,93,92,106,122,132,136,125.75,207.125,339.438,341.25,494.125,729.188,986.625,1248.33,1685,27570.2,16.3621,291.867,57.5477,28.0333,28.2109,0,24,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,75,178,434,1049,2580,4375,28,62,0,238,10,1112,35.3751,52.892,56.6553,49.7219,48.1925,44.4004,35.6674,30.6933,34.383,50.2952,55.9037,52.7089,51.1466,47.8333,40.8902,37.0479,51.3789,84.9317,111.204,113.325,105.333,102.685,87.5181,75.0502,51.2658,72.87,77.0871,71.6903,70.3605,63.931,54.8685,51.9333,0.479029,0.360055,0.212595,0.0642179,0.128142,0.185242,0.42977,0.581613,0.353001,0.384774,0.503338,0.534195,0.418948,0.599893,0.52348,0.815392,0.686646,0.602254,0.56611,0.588488,0.57141,0.651143,0.777126,0.967119,0.821705,0.941689,1.01579,0.970535,0.93086,0.984426,0.936351,0.935182,0.116359,0.0994778,0.105779,0.114979,0.11283,0.106062,0.112104,0.0627864,0.248697,0.455367,0.659008,0.63118,0.607115,0.589194,0.454197,0.361513,0.611713,0.829001,0.996766,0.859534,0.769608,0.728143,0.953219,0.716251,0.889601,1.05443,1.28609,1.52868,1.39787,1.17215,0.748383,0.564524,6,3.55556,2.61111,1.57444,1.00056,0.622902,0.497414,0.187461,0.206258,0.126522,0.222222,0.131687,0.0967078,0.0583128,0.0370576,0.0230705,0.0184227,0.00694299,0.00763917,0.00468599,0.606749,8.02968,8.02152,8.00988,8.00297,7.11362,6.91579,6.31771,6.30047,20.9006,20.8808,20.8768,20.7708,20.7281,20.728,20.7275,20.7275,3.5174,3.50304,3.48075,3.46701,3.05501,2.86958,2.78347,2.76937,1.08145,0.945433,0.635006,0.628233,0.416188,0.412109,0.0885105,-0.109403,9.45496,9.09357,8.84538,8.67375,8.52943,8.33669,8.07876,8.04502,23.1786,23.0531,23.0491,22.4408,21.8611,21.8562,21.8042,21.8042,5.45965,5.22328,5.0363,4.93723,4.63184,4.45257,4.1798,3.98868,4.02933,3.88884,3.87838,3.49743,2.96667,2.74977,2.71524,2.60674,1,0,0,0,0,0,1,14,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,14,1,3,0,0,0,0,1,1,0,1,1,0,0,0,0,0,2,1,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,5.39232,-0.777526,0.580645,3.9349,"131807-57-3","Famoxadone","Famoxadone","5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione","CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(cc1)Oc1ccccc1",-8.3188,213032,"3-anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-24-dione","3-anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-24-dione","3-anilino-5-methyl-5-(4-phenoxyphenyl)-13-oxazolidine-24-dione","3-anilino-5-methyl-5-(4-phenoxyphenyl)-13-oxazolidine-24-dione","5-methyl-5-(4-phenoxyphenyl)-3-phenylazanyl-13-oxazolidine-24-dione","3-anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-24-quinone","InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-1523H1H3","PCCSBWNGDMYFCW-UHFFFAOYSA-N","C22H18N2O4",374.4,"CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4","https://pubchem.ncbi.nlm.nih.gov/compound/213032","Validation"
"Row2051",0,1,0,0,1,0,0,0,0,0,0,4,2,4,0.235294,4,0,21,12,0,0,0,0,11,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,224.216,8.00772,28,16,29,17,2,0,0,134.606,41.923,1.49725,7,0.00534584,10.4629,1.71429,1.92308,25,63.1557,52.875,0.256106,18.7946,0.671237,28.3098,1.01106,28.9069,1.03239,35.736,1.27629,19.3929,0.692602,78,272,148,10,440,37,1788,3596,1700,6440,15.8199,122.947,423,3.525,47.8405,32.5444,343.333,18.0792,578,16.2722,2.24504,662,2473,16.8378,81.2738,1353,360.5,360.537,378.921,360.064,358.693,358.714,441.748,1.98928,2.87837,2.87814,2.75599,2.88103,2.88933,2.8892,3.20292,2.79939,4.5912,38.5495,218.464,50,3.125,11.8699,7.50291,7.20397,5.29004,4.34723,2.84064,0.741867,0.441348,0.288159,0.176335,0.117493,0.0710161,8.6023,5.22704,4.32428,2.70202,1.81725,1.12651,0.537644,0.307473,0.172971,0.0900674,0.0491148,0.0281626,11.8699,7.50291,7.20397,5.29004,4.34723,2.84064,0.922418,47.9042,2.72997,107.427,35.6355,11.182,3.92726,2.28639,2.74466,202,98,6.125,1.26563,9.26563,38,238,32,0.602976,0.333777,0.17025,0.0821668,1,2,0.5,2.22722,2.77156,6.71221,332.588,2839.27,3.03064,3.97023,1.79618,4.41658,2.63462,1.9038,22.7698,0.320026,0.469785,0.973809,1.49725,41.923,0.31145,3.3101,0.296815,2.5365,71.0221,0.52763,2.27085,0.502836,3.52164,98.6059,0.732553,1.28571,0.69813,3.95021,110.606,0.821702,0.857143,0.783089,3.95021,110.606,0.821702,0.857143,0.783089,3.95021,110.606,0.821702,0.857143,0.783089,2.44701,2.89037,46.7481,46.753,49.2459,58.0086,46.69,46.5076,46.5103,1.25,1.24636,-0.592106,-7.50395,1.2936,1.43064,1.42857,92.2463,92.2596,99.084,123.521,92.0864,91.5846,91.5921,0,0,46.1079,0,0,0,0,0,0,0,0,0,46.1079,0,0,0,0,0,0,0,25,30,37,40,39,34,24,16,4,50,72,82,88,82,64,48,16,282,574,2.03546,3.29244,31.223,16.1171,16.362,0,0,0,0,0,0,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,42,100,246,593,1457,2471,16,34,6,134,40,634,19.723,27.4729,32.4736,32.6771,25.4139,9.96055,9.09481,6.33488,19.594,28.1654,32.2407,29.7584,23.7365,15.9339,9.84365,6.36966,30.9764,52.1127,72.1625,73.925,64.1419,47.3148,32.8867,20.3283,22.6431,32.6002,35.8461,30.7563,22.6247,15.6933,10.2727,5.87971,0.634354,0.626025,0.316364,0.136969,0.169273,0.13698,0.299731,-0.308937,0.476818,0.274461,0.363866,0.388875,0.958384,0.441222,0.491591,1.29104,0.876081,0.593018,0.531549,0.507691,0.850548,0.839159,0.507531,0.599323,0.690336,0.795076,0.844445,0.979428,1.14195,0.782136,1.21402,1.29951,0.141043,0.130358,0.173671,0.166462,0.0942619,0.246158,0.121287,0.138535,0.260669,0.624552,0.720099,0.631905,0.567913,0.17166,0.595522,1.544,0.693283,1.03623,0.979526,0.881732,0.531542,0.765927,1.00259,0.884258,1.06819,0.948857,1.356,1.34688,0.822246,1.50518,0.58368,1.19552,4,2.05556,1.75,1.23444,0.514444,0.18771,0.0841837,0.0625,0,0,0.266667,0.137037,0.116667,0.0822963,0.0342963,0.012514,0.00561224,0.00416667,0,0,0.659256,8.02968,8.02246,8.02066,8.00589,7.99913,6.27485,6.19834,6.16721,20.862,20.7821,20.751,20.6812,20.6308,20.5517,20.4832,20.4795,3.5161,3.50493,3.50169,3.47255,3.45915,2.73764,2.66474,2.63403,0.964,0.946295,0.905765,0.650917,0.645535,0.413956,0.413153,0.411045,9.17518,9.07349,8.81361,8.64984,8,8,7.58111,7.19445,23.0938,22.6815,22.2231,21.732,21.2623,20.5845,19.7582,19.5795,5.30209,4.98422,4.70894,4.63463,4.12288,3.75143,3.46,3.18413,3.93064,3.35536,3.09225,2.80752,2.44051,1.8488,1.47257,1.10636,0,0,0,0,4,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,2,0,1,0,2,2,3,1,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,0.521078,0,-0.145702,"104273-73-6","TRINEXAPAC","PUBCHEM_14371531","C11H12O5","OC(=O)C1CC(=O)C(C(=O)C1)=C(O)C1CC1",-7.762,14371531,"4-[cyclopropyl(hydroxy)methylene]-35-dioxo-cyclohexanecarboxylic acid","4-[cyclopropyl(hydroxy)methylidene]-35-dioxo-1-cyclohexanecarboxylic acid","4-[cyclopropyl(hydroxy)methylidene]-35-dioxocyclohexane-1-carboxylic acid","4-[cyclopropyl(hydroxy)methylidene]-35-dioxocyclohexane-1-carboxylic acid","4-[cyclopropyl(oxidanyl)methylidene]-35-bis(oxidanylidene)cyclohexane-1-carboxylic acid","4-[cyclopropyl(hydroxy)methylene]-35-diketo-cyclohexanecarboxylic acid","InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-614H1-4H2(H1516)","DFFWZNDCNBOKDI-UHFFFAOYSA-N","C11H12O5",224.21,"C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/14371531","Validation"
"Row2052",0,0,0,1,3,0,0,0,0,0,0,11,6,4,0.137931,4,6,38,15,0,0,0,0,19,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,354.342,8.64249,41,26,44,29,4,1,1,219.66,70.3456,1.71575,11,0.0000742477,19.0162,1.90244,2.07797,49,124.298,121.923,0.220521,29.2975,0.714573,41.2549,1.00622,42.4049,1.03426,51.424,1.25424,32.3327,0.788603,144,454,330,23,832,58.5,6902,12614,7174,23143,24.4874,310.316,1585,4.87692,101.904,62.518,1129.2,107.104,2964.5,31.259,2.92037,3761,27192,14.7976,142,19396,1246.97,1246.41,1427.67,1235.11,1234.88,1218.04,1524.94,1.50235,2.25322,2.25388,2.12198,2.25952,2.26256,2.26989,2.41284,2.4323,6.62304,51.9542,239.459,71,2.73077,18.4219,12.5241,11.4514,10.3851,9.22726,7.75808,0.708535,0.431865,0.266311,0.164843,0.103677,0.06688,13.8801,8.33601,6.35396,4.85203,3.60514,2.56365,0.533849,0.287448,0.147766,0.0770163,0.0405072,0.0221004,18.4219,12.5241,11.4514,10.3851,9.22726,7.75808,0.862345,79.6882,3.60337,237.833,58.7275,16.8118,6.26487,2.55067,4.05092,544,253,9.73077,2.03846,21.3846,82,1038,99,0.589973,0.373014,0.219128,0.123802,1.33333,2,0.361572,3.08989,3.37659,8.10834,1097.39,12851.7,4.46967,4.66781,1.69859,5.54193,3.21727,2.15073,32.6741,0.192496,0.291531,0.563307,1.71575,70.3456,0.320248,3.6418,0.299541,2.64054,108.262,0.492864,2.71701,0.460995,4.26597,174.905,0.796253,1.09158,0.744768,4.57706,187.66,0.85432,0.780488,0.79908,4.62584,189.66,0.863425,0.731707,0.807596,4.62584,189.66,0.863425,0.731707,0.807596,2.54955,6.92264,100.571,100.531,114.56,123.245,99.6544,99.6455,98.3395,1.61905,1.6498,-0.823696,-8.96238,1.71655,1.8284,1.90444,203.022,202.911,232.52,260.405,201.089,201.107,198.344,0,37.481,155.186,0,0,0,0,0,0,0,0,37.4811,155.186,0,0,87.2864,89.0347,0,0,0,43,63,89,116,124,143,156,158,159,118.25,205.875,344.063,428.25,607.813,837.219,1025.59,1188.53,1995,12924.1,6.47826,123.231,53.4516,26.0226,26.2629,4,28,0,0,8,0,0,0,37,0,0,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,72,178,449,1129,2861,4744,26,58,0,230,10,1120,33.4976,51.7044,61.1965,59.5754,54.6279,44.2933,42.9746,33.58,31.0441,47.8422,56.8584,56.2121,49.8667,41.5227,38.9274,33.3538,46.7368,83.5212,110.004,116.209,110.53,85.9004,84.4818,77.1966,40.9251,63.1897,71.4094,68.2554,58.9228,49.513,44.2502,36.4992,0.096267,0.227109,0.156167,0.230419,0.153036,0.244458,0.150079,0.255864,0.399639,0.249164,0.317133,0.182224,0.265217,0.291643,0.216052,0.243918,0.619588,0.504882,0.488989,0.374208,0.402416,0.492405,0.428785,0.439556,0.719505,0.774684,0.846688,0.884615,0.958718,0.85526,0.970617,1.03064,0.149645,0.151396,0.174266,0.196412,0.217653,0.212358,0.227063,0.194699,0.454564,0.546987,0.627869,0.742004,0.613487,0.644899,0.722457,0.991765,0.722076,0.867436,0.84531,0.974624,0.752945,0.91691,1.08169,1.39293,1.64762,1.53347,1.4734,1.25341,1.38622,1.23266,1.14172,0.770262,4.5,3.77778,3.23611,2.17167,1.13874,0.705726,0.465718,0.29044,0.0847143,0.0964887,0.18,0.151111,0.129444,0.0868667,0.0455497,0.028229,0.0186287,0.0116176,0.00338857,0.00385955,0.658695,9.00407,8.02501,8.02081,8.02065,8.00964,7.03124,7.02738,6.32581,20.9071,20.8847,20.8618,20.7293,20.7281,20.7231,20.6849,20.6785,3.92855,3.5083,3.50279,3.50163,3.47986,2.99529,2.9849,2.79368,0.739138,0.626462,0.416824,0.414385,0.413248,0.284582,-0.0212527,-0.023301,9.47468,9.25763,9.19932,8.79099,8.76462,8.39425,8.15718,8.11901,23.132,23.0468,22.6021,22.0549,21.9909,21.8561,21.8006,21.74,5.49179,5.31511,4.97651,4.58473,4.56953,4.49973,4.42904,4.2413,4.07878,3.90123,3.29088,3.06556,2.88333,2.75566,2.75009,2.67183,0,1,0,0,5,0,0,2,4,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,7,0,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,2,0,3,0,1,1,0,2,0,4,0,0,0,0,3,0,4,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,5.24793,-0.722401,0.206897,3.29601,"103361-09-7","Flumioxazin","Flumioxazin","2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione","C#CCN1c2cc(c(F)cc2OCC1=O)N1C(=O)C2CCCCC=2C1=O",-5.618,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Validation"
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"Row2067",0,0,0,0,3,0,0,0,0,0,0,18,4,10,0.357143,1,17,37.5,17,0,0,0,0,19,2,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,372.813,8.67006,43,26,45,28,3,0,1,233.329,73.1319,1.70074,8,0.0000964506,18.493,1.90244,2.03657,38,130.521,154.692,0.287268,30.4452,0.708028,42.8157,0.995714,43.6721,1.01563,53.824,1.25172,34.1306,0.793736,132,393.605,240,17,664.653,57.3333,8532,14417.8,8728,24323.9,25.743,265.383,2011,6.18769,91.7841,56.1433,1560.65,100.458,4861,28.0716,5.11922,3257,21907,23.8087,209.069,13795,1411.32,1411.58,1743.95,1412.51,1391.78,1389.8,2496.73,1.35268,1.67086,1.67086,1.56751,1.6685,1.67311,1.67461,1.8188,2.05774,4.59907,26.571,138.173,59.3457,2.28253,18.5183,12.546,11.2189,9.03736,7.10738,5.91157,0.712242,0.448073,0.295233,0.192284,0.122541,0.079886,15.0646,8.46217,5.86331,3.69481,2.40125,1.60073,0.579407,0.30222,0.154298,0.078613,0.0414008,0.0216315,18.185,12.3536,10.9467,8.86257,6.95091,5.73677,0.906661,82.4327,3.88852,204.249,62.0306,18.4281,8.34427,4.84869,5.9142,710,336,12.9231,2.08876,27.9763,115,1032,116,0.574725,0.326316,0.167707,0.0942082,0.888889,2,0.361572,3.12276,3.79246,8.05071,1232.55,16190,4.46967,4.66902,1.8516,5.56144,3.64047,2.13149,44.7731,0.190105,0.308638,0.493046,1.70074,73.1319,0.313428,3.72552,0.294849,2.59154,111.436,0.477592,2.83473,0.449281,4.28298,184.168,0.789305,1.14329,0.742518,4.62941,199.065,0.853149,0.796853,0.802577,4.83301,207.82,0.890671,0.593251,0.837874,4.71914,202.923,0.869685,0.707125,0.818133,2.38202,5.34711,113.176,113.193,140.069,200.927,113.45,111.755,111.673,1.93277,1.94323,-0.638662,-5.16752,1.55029,1.70545,1.6308,224.617,224.64,280.777,407.022,225.573,222.021,221.972,0,0,201.655,0,0,0,0,0,0,0,0,0,201.655,0,0,0,119.336,0,0,0,38,47,58,74,72,83,93,101,98,120,212,392.25,487.469,733.969,1130.27,1680.96,1877.45,1390,43342.2,31.1814,473.031,52.8413,26.0319,26.1952,3,60,0,0,0,9,0,0,27,0,0,0,49,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,66,151,356,826,1948,3401,26,56,0,208,0,926,34.3672,50.1288,51.9413,44.0505,42.0309,33.9103,31.123,27.475,31.1055,43.6099,46.5341,42.4938,41.7204,38.4033,32.76,30.075,47.7773,79.948,98.7652,85.2067,85.3993,89.8415,72.735,61.1108,45.1729,63.1968,66.4759,59.4303,57.9615,52.7049,44.8868,42.4726,0.252159,0.243935,0.339599,0.0202916,0.0644678,0.242334,0.32103,0.614543,0.377467,0.195018,0.290965,0.57574,0.61526,0.254912,0.619306,0.454342,0.574051,0.356944,0.444702,0.687791,0.656867,0.516008,0.779439,0.767403,0.437211,0.54022,0.549112,0.543836,0.60089,0.464297,0.575645,0.51952,0.373292,0.4638,0.47245,0.552841,0.540967,0.411268,0.310045,0.463722,0.344744,0.651816,0.645101,0.530485,0.619094,0.581954,0.427153,0.393895,0.477272,0.747093,0.803644,0.692042,0.67239,0.830429,0.610395,0.852398,1.0625,1.18487,1.03418,1.58066,1.52359,1.09792,0.888887,0.440373,6,2.66667,1.375,1.56889,0.465278,0.54449,0.256944,0.205089,0.20375,0.0949903,0.24,0.106667,0.055,0.0627556,0.0186111,0.0217796,0.0102778,0.00820358,0.00815,0.00379961,0.535244,17.0011,8.02922,8.01098,8.00885,8.00297,7.05228,7.03669,6.30388,22.4559,20.8897,20.8769,20.7367,20.7311,20.7285,20.728,20.7275,3.51612,3.48217,3.47909,3.46698,3.29589,3.04436,2.99648,2.76891,0.968746,0.958888,0.636275,0.630479,0.623797,0.411798,-0.0273918,-0.0353567,17.0924,9.2736,9.24203,8.95746,8.78106,8.3133,8.15682,8.08769,23.362,23.0731,22.7187,22.1937,22.1154,21.887,21.8387,21.8042,5.47113,5.24109,5.08185,4.83213,4.54166,4.27137,4.17625,4.02797,4.11756,3.95959,3.46208,3.30853,3.04154,2.85033,2.72028,2.60674,2,1,1,0,0,0,0,8,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,8,0,4,0,0,0,0,1,0,0,0,2,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.22882,-0.722401,0.607143,3.47956,"76578-14-8","QUIZALOFOP-ETHYL","Quizalofop-ethyl","ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate","CCOC(=O)C(C)Oc1ccc(cc1)Oc1c[n]c2cc(Cl)ccc2[n]1",-8.1878,53518,"ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid ethyl ester","ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate","ethyl 2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate","2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propionic acid ethyl ester","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/h4-12H3H21-2H3","OSUHJPCHFDQAIT-UHFFFAOYSA-N","C19H17ClN2O4",372.8,"CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/53518","Validation"
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"Row2077",0,0,0,0,2,0,0,0,0,0,0,13,2,11,0.458333,1,12,31,16,0,0,0,0,17,1,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,323.319,8.29023,39,23,40,24,2,0,3,206.131,65.8889,1.68946,8,0.000578704,14.9094,1.73585,1.91217,33,107.452,108.87,0.25185,26.7547,0.686019,39.4353,1.01116,40.5142,1.03882,48.032,1.23159,28.5808,0.732842,116,414,228,15,704,53,5114,10083,4964,18133,22.44,678.177,1252,4.94862,79.3701,49.3062,1082,39.9981,2343,24.6531,4.3036,2044,11636,25.8437,165.37,4990,973.643,971.63,1121.69,965.903,962.312,953.563,1394.39,1.90064,1.99758,1.99992,1.89668,2.00193,2.00493,2.0089,2.19918,5.83677,5.16315,44.0342,111.102,67.9167,2.9529,17.0352,10.7699,10.662,7.06395,6.11359,4.64497,0.74066,0.448745,0.313589,0.181127,0.122272,0.0814907,12.6465,7.01432,5.1919,2.94078,2.04607,1.24054,0.54985,0.292263,0.152703,0.0754046,0.0409214,0.0217638,17.0352,10.7699,10.662,7.06395,6.11359,4.64497,0.876789,68.6713,3.35946,173.834,47.1062,17.202,6.94907,4.65465,5.1973,419,207,9,1.3913,17.2439,78,710,75,0.588043,0.309302,0.169288,0.0914635,0.833333,2,0.393353,2.51205,3.3424,7.75102,845.628,9704.28,4.05596,4.49715,1.89732,5.19737,3.15501,2.08878,45.2193,0.288589,0.447369,0.805034,1.68946,65.8889,0.319646,3.59594,0.304156,2.69648,105.163,0.510175,2.58892,0.485451,3.92593,153.111,0.742787,1.35948,0.70679,4.31683,168.356,0.816745,0.968575,0.777164,4.66323,181.866,0.882285,0.622171,0.839528,4.66323,181.866,0.882285,0.622171,0.839528,2.40223,3.58352,87.5877,87.3901,101.413,130.335,86.8909,86.5196,85.7614,1.64286,1.74435,-0.803004,-10.6181,1.75652,1.83894,1.92783,173.533,173.036,203.628,271.289,172.025,171.2,169.595,0,0,132.4,0,0,0,0,0,0,0,0,0,132.4,0,0,0,0,0,0,0,34,39,50,57,51,53,53,53,51,89,153,241.125,236.813,298.969,352.688,442.125,538.313,661,6560.07,9.92447,66.5149,45.6219,23.066,23.2412,0,4,0,0,15,0,0,0,6,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,58,131,318,733,1776,3063,23,48,0,184,0,834,28.4303,45.2987,42.4442,45.7257,43.4966,30.1941,29.5288,28.0526,27.1424,38.7218,42.4899,41.2271,38.7862,34.624,31.7319,27.8097,42.4738,74.4154,89.088,92.567,92.5174,80.8223,69.5632,71.5605,37.4147,51.8007,55.0623,49.617,46.6391,44.6785,40.1271,31.5336,0.504235,0.450602,0.0910704,-0.14188,0.43581,0.4549,0.287777,0.0364186,0.340688,0.463034,0.178884,0.492558,0.407831,0.604177,0.29866,0.315936,0.658931,0.569532,0.466509,0.528361,0.535865,0.793009,0.5045,0.441591,0.635776,0.904219,0.700123,0.847738,0.975385,0.73249,0.791732,0.871212,0.196711,0.132489,0.243816,0.295894,0.195289,0.174493,0.266192,0.334686,0.250946,0.410778,0.441337,0.56815,0.535461,0.437085,0.68174,0.998571,0.525315,0.521148,0.687765,0.573084,0.775748,0.677558,0.753888,1.23237,0.883755,1.03602,1.69279,1.98021,1.03819,0.985971,1.19948,1.39656,6.5,2.44445,2.25,1.38222,0.854167,0.448163,0.321181,0.24263,0.1725,0.136415,0.295455,0.111111,0.102273,0.0628283,0.0388258,0.0203711,0.0145991,0.0110287,0.00784091,0.00620067,0.670533,9.01409,8.999,8.999,8.02214,8.00995,7.01985,6.31656,6.29772,20.8991,20.8803,20.7534,20.7399,20.7362,20.7284,20.7278,20.6091,3.94681,3.919,3.919,3.50411,3.48057,2.97325,2.78327,2.76169,1.04141,0.924842,0.62404,0.414929,0.295,0.295,0.252767,-0.0139599,9.85472,9.09533,9,9,8.99692,8.44917,8.37193,7.6828,23.2066,23.0747,22.1431,22.079,22.0223,21.8681,21.8241,21.1483,5.39184,5.20592,5.00243,4.68848,4.51449,3.94271,3.92,3.92,4.04778,3.94062,3.12913,2.98983,2.93426,2.68884,2.55214,2.34028,2,0,1,1,0,0,0,8,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,8,2,2,0,0,0,0,0,0,0,1,2,0,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.9542,-0.729232,0.5,4.98313,"66332-96-5","Flutolanil","Flutolanil","N-[3-(propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide","CC(C)Oc1cc(ccc1)NC(=O)c1ccccc1C(F)(F)F",-7.3116,47898,"N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide","N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide","<I>N</I>-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide","N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide","N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide","N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide","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(1819)20/h3-11H1-2H3(H2122)","PTCGDEVVHUXTMP-UHFFFAOYSA-N","C17H16F3NO2",323.31,"CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F","https://pubchem.ncbi.nlm.nih.gov/compound/47898","Validation"
"Row2081",0,0,0,0,2,0,0,0,0,0,0,14,2,14,0.5,2,12,36,7,0,0,0,0,14,3,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,577.938,16.9982,34,27,35,28,2,0,6,172.974,77.7546,2.2869,13,0.000296991,16.2436,1.59606,1.82506,48,128.915,120.741,0.194798,27.401,0.805913,36.8706,1.08443,38.1093,1.12086,43.12,1.26824,31.5686,0.928488,142,507.202,322,20,881.389,63.25,6500,13230.3,6156,25675.8,24.7808,39689.9,1630,4.64387,107.558,63.8468,1358.67,42.9183,2745,31.9234,2.88139,2730,14348,33.3145,225.669,6596,1158.73,1154.75,1419.56,1198.63,1196.37,1184.68,1696.59,2.38016,2.28743,2.29072,2.08672,2.2553,2.25927,2.26455,2.53056,6.19235,5.6655,63.472,164.491,84.4444,3.12757,20.6793,12.3401,12.9009,9.07877,7.86653,6.03202,0.765899,0.440719,0.30002,0.168125,0.107761,0.0641704,17.8098,9.07345,7.71506,5.06293,5.13601,2.11503,0.659623,0.324052,0.17942,0.0937579,0.0703563,0.0225004,19.1793,11.4741,11.751,8.22247,6.62625,5.57179,0.972155,105.825,3.33946,238.825,69.588,22.0852,8.03515,4.62113,6.57253,461,231,8.55556,1.08642,19.9726,80,1100,92,0.613007,0.345013,0.184817,0.110921,0.833333,2,0.352214,2.32956,3.13872,8.27605,1101.69,13490,4.0323,4.72798,1.78479,5.3992,2.97153,2.18525,55.531,0.342368,0.505557,1.05089,2.2869,77.7546,0.449517,2.80056,0.42145,2.91346,99.0576,0.572674,2.174,0.536918,3.96203,134.709,0.778783,1.12543,0.730158,4.33718,147.464,0.852522,0.750287,0.799293,4.45482,151.464,0.875647,0.63264,0.820974,4.396,149.464,0.864085,0.691464,0.810133,2.51436,3.58352,88.2528,87.9334,108.921,135.162,91.6353,91.4243,90.6107,4.91429,5.07686,-0.990152,-12.2228,3.01187,3.22181,3.13337,173.446,172.905,218.832,282.547,180.259,179.627,178.088,0,0,156.643,0,0,0,0,0,0,0,0,0,156.643,0,0,0,0,0,0,0,43,54,73,94,106,100,91,86,68,121.5,216.75,376.875,515.25,629.438,754.313,941.625,1127.67,938,10864.8,11.583,111.93,52.8618,27.0674,27.2589,12,40,0,0,42,0,57,0,24,0,0,72,0,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,69,0,0,0,0,12,0,0,28,71,168,426,1038,2632,4390,27,56,0,228,0,1100,50.334,88.3575,107.217,236.626,106.432,137.452,159.071,61.5783,27.2249,41.8557,50.5687,56.9255,54.8602,51.8559,38.734,21.3213,40.4808,68.9591,80.6849,101.758,108.879,132.031,74.9515,53.6439,44.645,69.451,84.7298,101.033,77.2144,73.0008,58.0244,32.747,0.208767,0.133373,-0.0778512,0.441822,0.154359,0.0889152,-0.461802,-0.520473,-0.0597666,0.0677851,0.0440119,0.383421,0.245121,0.222443,0.308042,-0.0151787,0.282483,0.475325,0.197897,0.778027,0.0602745,0.436527,-0.156088,0.129678,-0.0481978,-0.0599982,-0.084301,0.439431,-0.0485749,-0.0958043,-0.0380988,-0.163594,0.67667,0.860566,1.03485,0.810042,0.597569,1.17257,2.15281,2.01498,0.533795,0.498789,1.0715,0.714923,1.34705,0.425992,1.54362,0.587597,0.820747,0.902736,1.28243,1.48734,1.51863,0.63622,0.773856,0.353488,0.608155,0.755089,1.13354,0.772352,0.649597,1.00953,2.29132,2.26956,8.5,4,3.375,2.94667,2.46528,1.05796,0.494792,0.423028,0.07125,0.0577492,0.326923,0.153846,0.129808,0.113333,0.0948184,0.0406907,0.0190304,0.0162703,0.00274038,0.00222112,0.899682,35.0024,34.9994,34.9994,9.0141,8.999,8.999,8.05686,8.05201,26.5259,26.5228,26.5228,20.8939,20.8781,20.748,20.7291,20.727,3.94685,3.919,3.919,3.55555,3.54985,3.45935,3.459,3.01257,0.530163,0.528483,0.295,0.295,0.252749,-0.0245846,-0.100166,-0.100345,35.0347,35.0345,35.0345,9.8561,9.49792,9.43264,9,9,26.7158,26.6923,26.6922,23.1848,22.9203,22.1289,21.9472,21.7566,5.51163,5.25747,5.20522,5.16131,4.71205,4.37177,4.174,3.97489,4.30049,4.06493,3.65775,3.64031,3.11269,3.01481,2.74204,2.40259,1,0,0,1,0,0,0,4,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,5.16993,-0.512859,0.428571,5.09204,"63333-35-7","BROMETHALIN","Bromethalin","2,4,6-tribromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methylaniline","CN(c1c(Br)cc(Br)cc1Br)c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O",-7.0132,44465,"N-methyl-24-dinitro-N-(246-tribromophenyl)-6-(trifluoromethyl)aniline","N-methyl-24-dinitro-N-(246-tribromophenyl)-6-(trifluoromethyl)aniline","<I>N</I>-methyl-24-dinitro-<I>N</I>-(246-tribromophenyl)-6-(trifluoromethyl)aniline","N-methyl-24-dinitro-N-(246-tribromophenyl)-6-(trifluoromethyl)aniline","N-methyl-24-dinitro-6-(trifluoromethyl)-N-[246-tris(bromanyl)phenyl]aniline","[24-dinitro-6-(trifluoromethyl)phenyl]-methyl-(246-tribromophenyl)amine","InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(1819)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H1H3","USMZPYXTVKAYST-UHFFFAOYSA-N","C14H7Br3F3N3O4",577.93,"CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br","https://pubchem.ncbi.nlm.nih.gov/compound/44465","Validation"
"Row2084",0,0,0,2,1,0,0,0,0,0,0,11,3,8,0.333333,0,11,29.5,18,0,0,0,0,15,3,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,343.237,8.58092,40,22,42,24,3,0,2,212.877,70.4602,1.76151,7,0.000354382,15.8903,1.92701,2.05913,32,98.6908,90.9091,0.225649,27.2162,0.680404,39.5686,0.989216,40.0688,1.00172,49.552,1.2388,29.5207,0.738017,116,294.21,246,17,502.306,48.1667,4282,6563.32,4316,9606.09,21.1531,58.2495,1000,4.329,77.7512,49.1602,804.234,60.7817,1608.5,24.5801,2.31693,1640,7704,20.3005,145.479,4299,784.295,783.925,924.36,797.97,791.272,791.599,1135.55,1.73316,2.40798,2.40844,2.22383,2.39032,2.39724,2.39798,2.59512,2.00047,2.87741,17.8082,103.504,43.608,1.98218,15.5791,10.627,9.61648,7.83063,6.96334,4.74748,0.708143,0.44279,0.282838,0.174014,0.112312,0.0678212,13.6795,7.91326,6.08113,4.12901,3.15625,1.85314,0.621795,0.329719,0.178857,0.0917558,0.0509073,0.0264735,14.9125,10.2421,9.09712,7.44314,6.50251,4.48838,0.989157,73.2945,3.32907,177.051,57.8428,15.7539,6.54859,3.30628,4.68937,354,168,7.63636,1.12397,16.5455,58,724,76,0.575036,0.335801,0.195366,0.0993325,1,2,0.405403,2.40855,3.07062,7.65688,709.313,7656.88,3.97057,4.4252,1.91969,4.98904,2.92186,2.08123,34.0553,0.275995,0.409728,0.835797,1.76151,70.4602,0.33099,3.56042,0.316257,2.82564,113.026,0.530944,2.49628,0.50731,4.68418,187.367,0.880167,0.637744,0.840988,4.90306,196.122,0.921293,0.418872,0.880284,4.93418,197.367,0.927142,0.387744,0.885873,5.00306,200.122,0.940083,0.318872,0.898238,2.50653,5.01064,74.4095,74.374,87.6275,107.622,75.7821,75.1473,75.2251,2.22269,2.24836,-0.470022,-2.10712,1.38707,1.53715,1.36165,146.596,146.5,175.725,217.352,150.177,148.757,149.088,0,101.408,62.1183,0,0,0,0,0,0,0,0,101.408,62.1183,0,0,0,0,0,0,0,34,45,62,70,82,85,82,74,53,85.625,144.438,192.313,243.375,296.906,378.344,452.531,455.906,680,3094.87,4.55128,27.2288,44.6929,22.0771,22.2946,0,24,0,0,0,42,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,24,58,137,339,820,2054,3454,22,48,0,184,20,846,31.9466,49.4573,50.3225,63.833,51.6534,51.3253,41.3185,26.831,27.651,42.3381,46.9772,48.0967,48.637,48.3682,41.3403,29.6763,44.6056,81.8379,103.725,106.9,109.556,109.255,96.8497,78.2888,38.5648,58.6523,64.0104,66.0867,65.1793,69.0375,61.562,44.3121,0.267606,0.43934,0.400146,0.248458,-0.0108745,0.0103569,-0.00402492,0.143844,0.564628,0.440506,0.458824,0.52288,0.481831,0.56414,0.600033,0.707212,0.652883,0.573188,0.638886,0.590962,0.653273,0.777401,0.825636,0.957012,0.330718,0.399411,0.41703,0.719304,0.423117,0.559454,0.624291,0.692701,0.47786,0.622904,0.847675,0.670493,0.590011,0.881372,1.269,1.41327,0.377278,0.485632,0.459641,0.509642,0.516183,0.529789,0.653048,0.978854,0.454193,0.628625,0.701161,0.616538,0.783947,0.848526,1.10236,1.82983,0.918759,0.680095,0.813981,1.29253,1.56259,1.95285,2.32608,2.11601,5.5,2.66667,2.10417,1.05833,1.05306,0.370567,0.33429,0.147644,0.0850077,0,0.261905,0.126984,0.100198,0.0503968,0.0501455,0.017646,0.0159186,0.00703068,0.00404799,0,0.634273,17.0021,17.0001,8.01637,8.00366,7.17964,7.03602,6.8807,6.30994,22.4571,22.4547,20.8881,20.7585,20.7531,20.7258,20.6833,20.6622,3.4924,3.46797,3.29792,3.29389,3.13941,2.9892,2.85119,2.77173,0.978497,0.974884,0.89704,0.632322,0.600359,0.130916,-0.0335314,-0.167401,17.0936,17.0913,9.32591,9.16137,8.44057,8.32925,7.84635,7.6225,23.4889,23.0236,22.5471,22.3603,21.9743,21.6403,21.5803,21.4559,5.40518,5.25046,4.99522,4.34657,4.16037,3.94513,3.882,3.78197,4.12531,3.44263,3.21356,3.12809,2.89573,2.57512,2.19288,2.03401,1,3,0,0,1,1,1,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,2,1,3,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,2,0,0,0,0,0,0,2,1,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.88264,-0.672152,0.458333,2.26757,"60207-90-1","PROPICONAZOLE","Propiconazole","1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole","CCCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl",-6.3768,43234,"1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","1-[[2-(24-dichlorophenyl)-4-propyl-13-dioxolan-2-yl]methyl]-124-triazole","InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-128-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-69-1012H2-37-8H21H3","STJLVHWMYQXCPB-UHFFFAOYSA-N","C15H17Cl2N3O2",342.2,"CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/43234","Validation"
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"Row2092",0,0,0,0,0,0,0,0,0,0,0,1,0,12,0.923077,1,0,14,21,0,0,0,0,11,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,220.743,6.30694,35,14,34,13,0,0,1,179.525,47.2325,1.3495,1,0.0180422,8.03008,1.68,1.7746,11,57.7927,63.4286,0.427019,20.9066,0.597331,33.6784,0.962241,33.8178,0.966223,42.96,1.22743,22.1494,0.632841,52,125.605,52,1,136.653,30.3333,1646,2409.83,1425,2723.11,15.541,43.6807,444,4.87912,31.945,21.8192,444,-28.58,866,10.9096,5.58785,444,1732,21.8192,91,444,409.787,409.667,446.439,414.777,411.952,413.614,519.824,2.85192,1.42199,1.42235,1.33949,1.40689,1.41301,1.40781,1.54965,1.6624,3.50133,10.3223,582.09,29.0123,2.07231,10.6484,6.77006,5.01095,2.88503,1.86325,1.19251,0.760601,0.520774,0.385458,0.262275,0.186325,0.132502,9.81435,5.97098,3.86958,2.32254,1.46551,0.911271,0.701025,0.459306,0.29766,0.21114,0.146551,0.101252,10.3151,6.57761,4.68242,2.7888,1.7952,1.1444,1.37792,45.2814,2.79532,61.0488,22.7736,13.9221,10.9995,13.0136,10.9382,239,132,9.42857,1.71429,11.9184,48,216,42,0.50119,0.228007,0.102718,0.0507026,1,2,0.543908,2.75343,3.41395,6.21749,310.67,2760.57,2.95021,3.77546,0.946373,3.90817,3.27404,1.78326,49.1188,0.492154,0.827567,1.19498,1.3495,47.2325,0.263097,3.77978,0.263097,1.67877,58.7569,0.327291,3.45051,0.327291,2.66458,93.2602,0.519484,2.4647,0.519484,3.0245,105.857,0.589653,2.10479,0.589653,3.96486,138.77,0.772985,1.16443,0.772985,4.36486,152.77,0.850968,0.764425,0.850968,1.98542,0.00000000000000532907,60.5613,60.5422,66.1417,77.4146,61.364,60.9359,61.2061,1.14706,1.15975,-0.208271,-2.32137,0.71048,0.819206,0.688036,119.975,119.925,132.492,157.151,122.018,121.053,121.724,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,11,10,9,8,7,6,5,4,12,11,10,9,8,7,6,5,105,118,1.12381,0.146581,26.6616,14.2233,14.2233,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,26,50,100,194,388,785,14,26,0,78,0,260,17.7101,23.383,17.0442,16.3993,15.0355,13.6716,12.3078,10.9439,19.6214,26.7861,28.0343,26.4027,23.501,20.5993,17.6976,14.7959,34.17,63.8025,80.7189,77.5834,69.3439,61.1045,52.865,44.6255,21.4406,27.9462,29.8992,28.814,25.8364,22.8589,19.8813,16.9037,0.536418,0.255292,0.506923,0.512814,0.520014,0.529013,0.540584,0.556011,0.92034,0.837548,0.908209,0.875907,0.836426,0.787076,0.723625,0.639023,0.938337,0.863605,0.957091,0.926574,0.889276,0.842653,0.782709,0.702784,0.572739,0.807817,0.637192,0.651445,0.668865,0.690641,0.718637,0.755966,0.456387,0.596161,0.434833,0.478317,0.531463,0.597896,0.68331,0.797195,0.122584,0.181053,0.335813,0.369394,0.410438,0.461743,0.527706,0.615657,0.113048,0.213595,0.427126,0.469838,0.522042,0.587298,0.671197,0.783063,0.657031,1.77401,0.710007,0.781008,0.867786,0.97626,1.11573,1.30168,1.5,0.444445,0.25,0.16,0.111111,0.0816326,0.0625,0.0493827,0.04,0.0330579,0.115385,0.0341881,0.0192308,0.0123077,0.00854701,0.00627943,0.00480769,0.00379867,0.00307692,0.00254291,0.210164,17.0011,8.02866,8.003,6.19856,6.1673,6.13155,6.08287,6.02742,22.4558,20.7783,20.7471,20.7118,20.6634,20.6081,20.5821,20.5497,3.51769,3.467,3.29032,2.66836,2.63703,2.60099,2.55212,2.49659,1.09625,1.03822,0.982402,0.93344,0.89597,0.87276,0.62961,0.412304,17.0929,9.09043,8.31653,7.90442,7.64107,7.24707,6.75935,6.21849,22.9499,22.5005,22.2699,21.9057,21.4365,20.903,20.5639,20.3097,5.09568,4.40261,4.2306,3.97669,3.6125,3.33745,3.1464,2.62611,3.41875,2.98781,2.7728,2.44555,2.0531,1.75611,1.43931,1.10172,1,9,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,8,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,8,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.765697,0,3.25317,"55488-51-2","n-Decyl Chloroformate","Decyl chloroformate","Decyl chloroformate","CCCCCCCCCCOC(=O)Cl",-1.5901,108727,"decyl carbonochloridate","carbonochloridic acid decyl ester","decyl carbonochloridate","decyl carbonochloridate","decyl carbonochloridate","chlorocarbonic acid decyl ester","InChI=1S/C11H21ClO2/c1-2-3-4-5-6-7-8-9-10-14-11(12)13/h2-10H21H3","AZZCHVHSWUYCQA-UHFFFAOYSA-N","C11H21ClO2",220.73,"CCCCCCCCCCOC(=O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/108727","Validation"
"Row2093",0,0,0,1,1,0,0,0,0,0,0,7,3,16,0.592593,1,6,31,32,0,0,0,0,20,2,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.556,6.5613,58,26,59,27,2,0,0,339.763,86.5694,1.49258,8,0.000204603,16.9889,1.76271,1.9221,36,128.221,141.385,0.254698,36.1024,0.622456,55.7725,0.961596,56.4696,0.973614,71.512,1.23297,38.2011,0.65864,128,298.024,248,15,525.132,56,7455,10314.8,7252,13300.7,25.2224,911.151,1838,5.65538,92.5773,55.6346,1680.28,55.0809,3885.5,27.8173,5.13995,2784,16685,34.0685,234.696,6814,1345.6,1346.03,1832.85,1493.28,1467.29,1473.03,2038.88,1.85154,1.62923,1.62906,1.49084,1.59729,1.60463,1.60304,1.73195,2.24394,5.63145,22.9231,124.859,53.0648,2.04095,19.1565,12.3585,11.2638,8.2468,6.59945,5.44811,0.736788,0.457722,0.304428,0.187427,0.11578,0.0789581,17.5257,10.2847,8.59356,5.25955,3.76684,2.75988,0.674066,0.380914,0.232258,0.119535,0.0660849,0.0399982,18.9208,12.0863,10.7782,7.74155,6.13989,5.00317,1.14274,81.661,3.68809,201.783,67.8309,21.3917,9.86142,6.34343,8.11354,551,271,10.4231,1.6213,23.645,101,1050,100,0.567811,0.311833,0.166332,0.10129,0.857143,2,0.361572,2.73047,3.55818,8.10384,1156.41,14894.9,4.00813,4.6716,1.89726,5.01905,3.37054,2.14803,54.9767,0.265655,0.418703,0.722515,1.49258,86.5694,0.254794,4.3654,0.249708,2.2715,131.747,0.387761,3.58648,0.380022,4.06921,236.014,0.694644,1.78877,0.68078,4.52377,262.379,0.772241,1.33421,0.756828,4.62049,267.988,0.788751,1.23749,0.773009,4.62049,267.988,0.788751,1.23749,0.773009,2.47266,3.3673,108.968,109,146.498,162.816,120.311,118.331,118.757,1.66071,1.65815,-0.49325600000000003,-3.24291,1.11016,1.2438,1.20389,216.782,216.85,293.489,330.545,239.512,235.417,236.309,0,47.3742,67.6588,0,0,0,0,0,0,0,0,47.3742,67.6588,0,0,109.968,0,0,0,0,37,44,57,69,67,70,74,60,58,72.75,118.375,185.688,206.75,253.25,329.438,249.031,242.438,850,3030.03,3.56474,24.5809,51.6152,26.0592,26.2081,0,20,0,0,0,0,0,0,8,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,64,145,350,817,1987,3416,26,54,0,202,10,894,36.2363,52.9402,56.2533,51.1099,54.2914,49.5413,44.0938,37.5019,35.6603,52.7966,60.1436,58.068,58.1245,59.6317,54.6683,51.4029,60.2311,109.466,140.392,147.892,129.92,150.652,146.677,133.862,46.1911,69.6195,79.4179,76.3577,77.4119,76.7943,67.4527,62.4814,-0.0423943,0.60095,0.209008,0.334832,0.388173,0.199239,0.352514,0.319009,0.397299,0.493886,0.273114,0.360199,0.523951,0.431478,0.596821,0.610657,0.566629,0.625743,0.451421,0.547859,0.665183,0.552027,0.724553,0.738369,0.745739,0.858381,0.884143,0.796841,0.901321,0.86384,0.876593,0.891458,0.395272,0.540731,0.497076,0.475815,0.560017,0.508212,0.562471,0.36332,0.400365,0.402965,0.646818,0.563988,0.655934,0.819913,0.839082,0.866349,0.61991,0.60931,0.934282,0.879309,0.972078,1.09295,1.22334,1.23637,2.42696,1.35523,2.32266,1.70845,1.77293,1.99862,1.6821,1.4776,6.5,2.88889,2.10417,1.57333,0.889167,0.6678,0.434063,0.152431,0.180633,0.147336,0.26,0.115556,0.0841667,0.0629333,0.0355667,0.026712,0.0173625,0.00609725,0.00722531,0.00589344,0.621513,16.0022,8.02906,8.00999,8.00296,7.02011,7.01872,6.30936,6.19478,24.4313,20.8922,20.7772,20.7512,20.7434,20.7303,20.7283,20.6454,3.51629,3.48087,3.46702,3.0243,2.96937,2.7759,2.66211,2.6389,0.900381,0.898069,0.891654,0.639845,0.622352,0.413624,-0.0184194,-0.0235143,16.2217,9.32704,9.07537,8.46601,8.17824,8.07197,7.62994,7.61803,24.663,23.1864,22.4517,22.2438,22.1975,21.9112,21.8501,21.3257,5.40015,5.11414,4.73397,4.5843,4.19048,4.08803,4.00196,3.75891,4.06411,3.73131,3.19676,3.0226,2.78374,2.68203,2.65768,2.55998,5,6,0,0,1,0,1,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,4,5,0,0,1,2,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,3,1,2,0,0,0,0,0,1,4,0,5,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9542,-0.760422,0.222222,3.87089,"55285-14-8","Carbamic acid, [(dibutylamino)thio]methyl-, 2,3-","Carbosulfan","2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate","CN(SN(CCCC)CCCC)C(=O)Oc1cccc2CC(C)(C)Oc21",-6.5129,41384,"(22-dimethyl-3H-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methyl-carbamate","N-[(dibutylamino)thio]-N-methylcarbamic acid (22-dimethyl-3H-benzofuran-7-yl) ester","(22-dimethyl-3<I>H</I>-1-benzofuran-7-yl) <I>N</I>-(dibutylamino)sulfanyl-<I>N</I>-methylcarbamate","(22-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate","(22-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methyl-carbamate","N-[(dibutylamino)thio]-N-methyl-carbamic acid (22-dimethylcoumaran-7-yl) ester","InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(34)25-18(16)17/h10-12H6-913-15H21-5H3","JLQUFIHWVLZVTJ-UHFFFAOYSA-N","C20H32N2O3S",380.5,"CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/41384","Validation"
"Row2113",0,0,0,0,0,0,0,0,0,0,0,3,0,8,0.727273,3,0,14,11,0,0,0,0,8,1,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,208.09,9.04738,23,12,22,11,0,0,2,104.042,39.9882,1.73862,3,0.0481125,6.06843,1.5,1.65815,14,42.4276,35.1667,0.308102,15.5234,0.67493,22.7922,0.990963,22.8462,0.993311,28.296,1.23026,18.2688,0.794295,48,121.21,70,3,148,26.1667,760,1228.99,591,1408.54,12.2131,69.7209,211,3.19697,28.25,19.8714,211,-15.9468,259.5,9.93571,2.20222,211,519,19.8714,66,211,167.019,166.76,203.057,174.888,173.989,174.191,189.627,3.89385,2.74894,2.75044,2.50869,2.69708,2.70623,2.6992,2.829,1.3733,4.53503,11.562,143.978,27.6914,2.30761,9.56048,5.62943,4.44056,3.11407,1.95603,1.19936,0.796706,0.511766,0.341582,0.222433,0.150464,0.119936,8.18373,4.29116,3.21753,1.57068,0.980193,0.471695,0.681977,0.390106,0.247502,0.112191,0.0753995,0.0471695,8.89381,5.24453,3.89759,2.76355,1.77459,1.07106,1.17032,41.2797,2.22109,55.6841,28.2647,11.6883,6.23157,4.35243,6.06971,101,59,4.91667,0.777778,6.5,23,146,24,0.534127,0.311,0.154837,0.0750739,1,2,0.597494,1.85539,2.52323,5.87174,166.533,1238.94,2.9183,3.55059,1.78416,3.99293,2.4264,1.73169,36.4998,0.810507,1.17417,2.48668,1.73862,39.9882,0.384347,2.78495,0.374391,2.52122,57.9882,0.557354,2.00234,0.542916,3.39313,78.0419,0.750101,1.13043,0.73067,3.39313,78.0419,0.750101,1.13043,0.73067,3.39313,78.0419,0.750101,1.13043,0.73067,3.39313,78.0419,0.750101,1.13043,0.73067,2.21432,0.00000000000000321965,28.8661,28.8203,35.0152,32.6132,30.3179,30.1488,30.2419,1.68697,1.71415,-0.158053,-0.672235,0.805981,0.937026,0.704598,56.0452,55.9264,70.1886,65.8987,59.8298,59.3606,59.7792,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,14,13,10,5,0,0,0,0,20,19,20,12,0,0,0,0,78,114,1.46154,0.405917,22.3289,12.3701,12.3701,0,0,0,0,0,6,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,51,113,247,549,1007,12,22,0,74,0,298,16.6569,28.0054,27.5484,23.5687,22.2429,15.3292,2.3737,0.0281714,14.0393,18.803,19.827,21.2736,20.6858,13.4852,5.46593,0.494825,22.9028,38.6184,44.6439,48.38,48.5,37.3634,20.6733,3.49857,20.2168,30.6634,26.8637,29.511,33.9114,23.4443,9.2523,0.526443,0.0873497,0.464434,-0.479376,0.301127,0.630179,1.22146,0,0,0.519968,0.620015,0.468835,0.681189,0.672491,0.823945,0,0,0.679495,0.682455,0.505812,0.901463,0.78983,1.09561,0,0,0.258497,0.613593,0.448941,0.401373,0.419051,0.812269,0,0,0.636381,0.585822,0.819025,0.972898,1.37435,2.49446,0,0,0.442231,0.344752,0.646305,0.460632,0.493607,0.544422,0,0,0.66528,0.473077,0.728021,0.876018,0.61944,1.26873,0,0,1.24956,0.959338,2.59475,1.0457,0.87506,1.13176,0,0,2.5,1.55556,0.875,0.56,0.277778,0,0,0,0,0,0.227273,0.141414,0.0795455,0.0509091,0.0252525,0,0,0,0,0,0.524394,17.0032,16.999,8.02201,7.02911,6.23327,6.23026,6.08364,5.999,22.4632,22.4483,20.8157,20.8098,20.6779,20.5821,20.5785,20.4776,3.5041,3.31013,3.279,2.98766,2.70026,2.69944,2.52365,2.469,1.45704,1.20704,1.2039,1.03796,1.02256,1.02176,0.414706,-0.0250146,17.1804,17,9.03215,8.22307,7.73205,7.37958,6.36185,6,23.3148,22.4493,22.3748,22.3116,21.4454,20.7866,20.5795,19.3858,5.11886,4.48622,4.20205,4.13526,3.59878,3.28,2.47,2.10528,3.56236,3.181,3.06761,2.60456,2.315,1.72105,1.57454,1.17159,0,2,1,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,0,1,0,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,3.80735,-0.645862,0,2.07047,"37764-25-3","ACETAMIDE, 2,2-DICHLORO-N,N-DI-2-PROPENYL-","Dichlormid","2,2-dichloro-N,N-di(prop-2-en-1-yl)acetamide","C=CCN(CC=C)C(=O)C(Cl)Cl",-2.2218,37829,"NN-diallyl-22-dichloro-acetamide","22-dichloro-NN-bis(prop-2-enyl)acetamide","22-dichloro-<I>N</I><I>N</I>-bis(prop-2-enyl)acetamide","22-dichloro-NN-bis(prop-2-enyl)acetamide","22-bis(chloranyl)-NN-bis(prop-2-enyl)ethanamide","NN-diallyl-22-dichloro-acetamide","InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-47H1-25-6H2","YRMLFORXOOIJDR-UHFFFAOYSA-N","C8H11Cl2NO",208.08,"C=CCN(CC=C)C(=O)C(Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/37829","Validation"
"Row2133",0,0,0,0,2,0,0,0,0,0,0,12,2,5,0.294118,0,12,23,7,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,273.549,11.8934,23,16,24,17,2,0,3,104.042,36.616,1.592,5,0.00400938,11.0382,1.84615,1.9935,20,64.7938,58.375,0.288133,18.4494,0.802148,23.1804,1.00784,23.2348,1.01021,28.184,1.22539,25.2773,1.09901,80,180.815,142,11,302.959,34,1994,2882.81,1953,3850.09,16.2429,32.5423,467,3.89167,46.3202,31.6484,359.833,18.9481,714.5,15.8242,3.10792,813,3736,11.4735,72.0782,1983,308.895,308.371,382.404,327.541,321.729,327.451,481.947,1.75812,2.6918,2.69323,2.55197,2.63921,2.65043,2.63343,2.79551,0.719328,2.36552,6.77643,59.996,29.8704,1.8669,11.5436,7.63103,7.14508,5.07824,4.34231,3.13742,0.721475,0.448884,0.310655,0.195317,0.131585,0.0825636,10.3514,5.66251,4.47044,2.57382,1.85819,1.04102,0.646961,0.333089,0.194367,0.0989931,0.0563086,0.0273952,10.5436,7.05368,6.32858,4.57152,3.76692,2.78783,0.999266,56.129,2.85969,101.863,27.984,11.7366,5.05989,3.37826,3.71163,240,116,7.25,1.15625,9.04688,43,246,40,0.579167,0.304786,0.1627,0.0879338,0.8,2,0.5,2.28064,2.9922,6.67509,359.064,3117.27,3.25,3.97502,1.749,4.6688,2.88771,1.88755,22.9844,0.273183,0.418958,0.767493,1.592,36.616,0.351935,2.93156,0.324442,2.10324,48.3744,0.464951,2.42033,0.428629,2.90785,66.8807,0.642824,1.61571,0.592606,3.44726,79.287,0.762068,1.0763,0.702535,3.56704,82.0419,0.788547,0.956522,0.726945,3.82791,88.0419,0.846216,0.695652,0.780109,2.30649,3.58352,39.5254,39.4487,49.2108,61.0109,42.3024,41.5254,42.392,2.19118,2.2329,-0.0327069,0.539841,0.837835,1.02698,0.635538,76.8596,76.6646,98.4543,121.482,83.767,82.0238,84.1486,0,0,87.2124,0,0,0,0,0,0,0,0,0,87.2124,0,0,0,0,0,0,0,23,26,33,38,35,30,32,32,24,69,119.25,193.5,192.375,202.5,318.938,440.438,512.578,334,3095.93,9.26926,31.1421,32.1562,16.0814,16.3184,0,0,0,0,0,0,0,0,0,0,0,0,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,17,40,89,209,469,1101,1941,16,34,0,126,0,550,24.1065,37.213,36.1605,37.7722,21.2956,23.8775,23.5682,14.6427,19.1642,27.3284,27.8835,21.2092,17.7448,18.5215,16.0919,9.31977,25.332,39.664,51.105,40.0338,29.4115,30.2961,29.7861,19.2534,33.6425,48.7272,49.5708,38.918,30.6609,34.2788,32.1002,19.8752,0.210392,0.237943,0.250716,0.217994,0.0936951,0.410611,0.554993,0.689062,0.184593,0.777806,0.324903,0.706765,0.637605,0.49333,0.840774,-0.0442217,0.670137,0.775313,0.566934,0.718938,0.901143,0.933879,1.01844,0.420276,0.00729556,0.0753702,0.0365963,0.481613,0.0785805,0.0810891,0.151908,0.0212543,0.646879,0.865967,1.06108,0.951659,0.741885,1.28615,1.96589,2.86128,0.358987,0.47047,0.430357,0.311031,0.255882,0.337025,0.174918,0.134287,1.01441,0.547244,0.751364,0.350223,0.64892,0.964929,0.406369,0.479245,0.497705,0.735737,0.846098,1.32026,0.798124,0.777695,1.2132,1.6176,4.5,1.11111,1.1875,0.715556,0.291667,0.323265,0.142361,0.127236,0.015625,0,0.3,0.0740741,0.0791667,0.0477037,0.0194444,0.021551,0.00949074,0.0084824,0.00104167,0,0.560955,17.0031,17.0001,17.0001,8.01011,6.30656,6.29672,6.148,6.14773,22.4582,22.4547,22.4547,20.8869,20.8746,20.7275,20.7271,20.7255,3.48098,3.2991,3.2946,3.29389,2.76768,2.76088,2.618,2.61383,1.52268,1.24064,1.232,1.22918,1.22644,1.08701,1.08043,0.634982,17.0936,17.0924,17.0913,9.08725,8.42153,8.05939,7.22474,7.19942,23.456,23.3385,23.0033,22.6426,22.4044,21.8042,21.6257,21.5161,5.29499,5.07781,4.55926,4.28765,4.00534,3.69474,3.30335,3.03846,4.10581,3.98862,3.25176,3.22214,2.92489,2.60674,2.08358,2.00867,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.733952,0.705882,4.9905,"24910-73-4","3,4',5-Trichlorodiphenyl ether","3,4',5-Trichlorodiphenyl ether","1,3-dichloro-5-(4-chlorophenoxy)benzene","Clc1ccc(cc1)Oc1cc(Cl)cc(Cl)c1",-3.7645,90650,"13-dichloro-5-(4-chlorophenoxy)benzene","13-dichloro-5-(4-chlorophenoxy)benzene","13-dichloro-5-(4-chlorophenoxy)benzene","13-dichloro-5-(4-chlorophenoxy)benzene","13-bis(chloranyl)-5-(4-chloranylphenoxy)benzene","13-dichloro-5-(4-chlorophenoxy)benzene","InChI=1S/C12H7Cl3O/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H","CCEZFZGXWFJQEF-UHFFFAOYSA-N","C12H7Cl3O",273.5,"C1=CC(=CC=C1OC2=CC(=CC(=C2)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/90650","Validation"
"Row2134",0,0,0,1,1,0,0,0,0,0,0,12,2,4,0.25,1,11,22.5,11,0,0,0,0,12,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,201.228,7.73953,26,15,27,16,2,0,0,122.211,39.1381,1.50531,4,0.00491046,10.6328,1.91489,2.03166,18,58.7937,51.2,0.287139,18.0565,0.69448,25.451,0.978884,26.0202,1.00078,32.352,1.24431,20.3346,0.782099,74,229,128,10,354,32.5,1665,2997,1643,4939,15.2608,15.3623,384,3.65714,42.1679,29.2405,319.2,17.8935,550.5,14.6202,3.24261,655,2889,12.2372,65.4001,1455,292.857,292.913,325.728,290.693,290.659,287.526,334.005,1.77034,2.86901,2.86878,2.7341,2.87434,2.87947,2.88472,3.04506,1.8438,4.70491,14.1552,54.6987,36.1667,2.41111,10.6734,7.27086,6.28906,5.08859,4.1429,2.54154,0.711557,0.454429,0.299479,0.195715,0.133642,0.0876394,8.32766,4.64402,3.16906,2.10374,1.31463,0.661324,0.555178,0.290251,0.150908,0.080913,0.0424074,0.0228043,10.6734,7.27086,6.28906,5.08859,4.1429,2.54154,0.870753,45.519,2.79154,92.7291,27.3422,9.68852,4.11434,2.14321,2.65746,205,98,6.53333,1.03111,7.57333,37,213,31,0.568333,0.32915,0.173564,0.074072,1,2,0.520919,2.17356,2.86001,6.49581,300.301,2494.39,3.05656,3.88409,1.64022,4.71753,2.76608,1.85269,22.1595,0.3028,0.459244,0.865443,1.50531,39.1381,0.320249,3.19513,0.297135,2.35926,61.3407,0.501922,2.34118,0.465696,3.5843,93.1919,0.762546,1.11614,0.707509,4.10391,106.702,0.873091,0.59653,0.810075,4.13294,107.457,0.879268,0.567496,0.815806,4.10391,106.702,0.873091,0.59653,0.810075,2.32891,3.4012,40.0291,40.0365,44.3942,45.7123,39.7437,39.7376,39.3253,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,79.4154,79.432,89.122,94.4405,78.8088,78.7459,77.8936,0,33.0664,41.4044,0,0,0,0,0,0,0,0,33.0664,41.4044,0,0,0,0,0,0,0,21,26,31,29,25,24,23,20,16,67.125,110.438,131.438,119.25,138.375,182.25,212.625,250.594,264,1810.46,6.85782,17.4371,30.1742,15.1027,15.3419,0,4,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,37,84,195,446,1038,1831,15,32,0,116,10,500,18.2655,25.0234,22.461,20.5321,15.0168,14.3459,10.608,4.88487,18.4441,25.6283,25.3342,22.0688,18.4117,16.8381,15.1139,9.73046,28.0365,44.5916,52.195,50.1821,45.0227,32.3537,32.2503,28.7957,27.783,37.9044,35.4339,29.5365,24.8705,23.6874,20.5761,12.4167,0.408325,0.381513,-0.00743407,0.0491394,0.602909,0.584423,0.565938,0.397948,0.277838,0.337715,0.555779,0.513122,0.190649,0.785865,1.03255,1.23897,0.630114,0.562485,0.759631,0.421381,0.580381,0.958841,1.14537,1.2354,0.828235,0.918948,0.927085,1.13654,0.844006,0.946745,0.991998,1.07589,0.108355,0.0871726,0.134302,0.0682056,0.0996667,0.0772327,0.0823423,0.105702,0.299268,0.494657,0.440007,0.737629,0.528015,0.495258,0.554676,0.692033,0.693722,0.828895,0.928125,0.784564,0.940825,0.711681,0.8602,1.02812,1.06942,1.13519,1.80365,1.64155,0.569368,0.512,0.454632,0.606176,2.5,1.55556,0.9375,0.561111,0.260278,0.151927,0.0660077,0.0299745,0,0,0.178571,0.111111,0.0669643,0.0400794,0.0185913,0.010852,0.00471483,0.00214104,0,0,0.433025,8.02362,8.02086,7.01984,6.30092,6.2582,6.148,6.14443,6.12832,20.8839,20.8484,20.7281,20.7275,20.7082,20.6312,20.5362,20.4533,3.50678,3.50228,2.97316,2.76474,2.71779,2.618,2.6093,2.59801,1.23454,1.232,1.14241,1.08442,1.02495,0.603508,0.414925,-0.0139501,9.3264,8.97655,8.54208,7.72493,7.51281,7.22474,7.11137,6.76614,23.0568,22.9437,21.8688,21.8042,21.7008,21.3791,20.3013,19.7481,5.39341,5.0662,4.73196,3.95192,3.69474,3.6071,3.55382,2.91144,3.97096,3.87173,2.93322,2.63993,2.60674,2.41499,1.71142,1.5078,1,0,0,0,0,0,0,7,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,7,2,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.49185,-0.781378,0.6875,2.62041,"24691-80-3","Fenfuram","Fenfuram","2-methyl-N-phenyl-3-furamide","Cc1occc1C(=O)Nc1ccccc1",-6.8239,90590,"2-methyl-N-phenyl-furan-3-carboxamide","2-methyl-N-phenyl-3-furancarboxamide","2-methyl-<I>N</I>-phenylfuran-3-carboxamide","2-methyl-N-phenylfuran-3-carboxamide","2-methyl-N-phenyl-furan-3-carboxamide","2-methyl-N-phenyl-3-furamide","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H1H3(H1314)","JFSPBVWPKOEZCB-UHFFFAOYSA-N","C12H11NO2",201.22,"CC1=C(C=CO1)C(=O)NC2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/90590","Validation"
"Row2138",0,0,0,0,0,0,0,0,0,0,0,3,0,10,0.769231,3,0,16,13,0,0,0,0,7,3,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,219.265,8.12091,27,14,26,13,0,0,0,128.382,51.115,1.89315,4,0.0277778,7.16704,1.5,1.66851,17,53.9412,48.1429,0.309356,17.1777,0.636211,27.1176,1.00436,27.6316,1.02339,34.28,1.26963,16.9211,0.626706,58,226.024,84,4,292.063,32.5,1224,2418.64,997,3504.67,14.3802,189.958,337,3.7033,35.4833,24.1484,337,-21.6925,480.5,12.0742,3.35629,337,961,24.1484,91,337,231.313,231.423,325.738,250.132,246.134,245.357,426.617,3.89858,2.48919,2.48879,2.15172,2.41944,2.43494,2.43556,2.81074,2.32472,4.41158,19.1918,38.2061,38.6481,2.76058,11.1378,6.52327,5.36223,4.04669,2.08585,1.21755,0.795559,0.50179,0.335139,0.238041,0.148989,0.101462,9.34392,4.9737,3.22383,1.83393,0.952464,0.484433,0.667423,0.382593,0.20149,0.107878,0.0680332,0.0403694,10.9021,6.15149,5.05136,3.67993,1.76387,1.02048,1.14778,48.5352,2.43383,70.6238,30.5481,13.2597,6.67488,4.92001,6.32194,161,91,6.5,1,8.57143,33,212,34,0.557823,0.323021,0.121977,0.0541854,1,2,0.543908,2.15597,2.85081,6.30519,259.423,2124.85,3.18201,3.77733,1.92417,4.1117,2.76043,1.81879,48.0573,0.732848,1.10797,2.09609,1.89315,51.115,0.398148,2.86174,0.389698,2.61509,70.6075,0.54998,2.13979,0.538309,3.44806,93.0977,0.725162,1.30682,0.709773,3.75416,101.362,0.789538,1.00072,0.772783,3.75416,101.362,0.789538,1.00072,0.772783,3.75416,101.362,0.789538,1.00072,0.772783,2.22006,0.00000000000000155431,34.6494,34.6663,48.5629,63.4518,37.3405,36.7501,36.6451,1.80357,1.80062,-0.590031,-4.28376,1.27134,1.4008,1.38956,67.8414,67.8792,97.7159,131.586,73.4096,72.0995,71.9007,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,17,14,12,10,7,2,0,0,30,28,28,32,20,4,0,0,105,195,1.85714,1.01479,26.1516,14.3095,14.3095,12,22,8,0,0,0,0,0,10,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,29,62,137,299,662,1216,14,26,0,90,0,368,19.9902,25.1846,29.6329,24.7146,21.6025,16.8978,10.9712,4.57936,15.0953,18.7663,20.3662,19.9102,17.6877,16.4375,14.4867,9.84685,28.4674,46.0342,44.7006,54.4355,42.9131,39.9936,46.5562,33.8809,22.446,28.4491,26.5979,27.7065,25.7959,20.3429,17.5423,10.0658,0.0698564,0.0101292,-0.00278631,0.25126,-0.310968,0.340378,-0.195647,0.244618,0.130202,0.222078,0.113592,0.124634,0.618911,0.197652,1.05972,3.32397,0.296822,0.44842,0.234802,0.335305,0.757411,0.500066,0.856232,3.12279,0.593657,0.579165,0.79279,0.78714,0.757442,0.693192,0.622185,0.597995,0.686967,0.594948,0.618494,0.850927,0.598195,0.379806,0.00658099,0,0.600792,0.479293,1.1054,1.2305,0.753968,1.0176,1.82295,0,0.801103,0.830782,1.30163,1.5925,1.01057,1.65563,1.71888,0,2.0101,1.80193,2.07822,1.89338,2.57899,0.859817,0.923712,0,3.5,2,0.875,0.56,0.333333,0.244898,0.0625,0,0,0,0.269231,0.153846,0.0673077,0.0430769,0.025641,0.0188383,0.00480769,0,0,0,0.582749,16.0022,8.0308,8.02164,8.00648,7.03466,7.02727,7.02091,6.0624,24.4347,20.6871,20.5924,20.5851,20.5807,20.5785,20.576,20.487,3.51889,3.50362,3.47367,3.0006,2.98603,2.97008,2.72887,2.49229,1.063,1.05758,0.666878,0.41529,0.413549,-0.0176603,-0.0285348,-0.04185,16.1993,9.34758,9.03939,8.5584,8,7.70906,7.34279,6,24.9177,21.8661,21.2762,20.9439,20.7083,20.5795,20.3817,19.9021,5.28447,5.01053,4.48324,3.94407,3.78329,3.6509,3.03779,2.47,4.00457,3.06899,2.98805,2.06504,1.70348,1.67794,1.5411,1.40552,4,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,2,1,0,1,0,0,0,0,0,0,2,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,4,-0.487262,0,0.349122,"23135-22-0","OXAMYL","Oxamyl","methyl 2-(dimethylamino)-N-[(methylcarbamoyl)oxy]-2-oxoethanimidothioate","CNC(=O)ON=C(SC)C(=O)N(C)C",-3.6383,31657,"methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxo-ethanimidothioate","2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioic acid methyl ester","methyl 2-(dimethylamino)-<I>N</I>-(methylcarbamoyloxy)-2-oxoethanimidothioate","methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate","methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxidanylidene-ethanimidothioate","2-(dimethylamino)-2-keto-N-(methylcarbamoyloxy)thioacetimidic acid methyl ester","InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3(H812)","KZAUOCCYDRDERY-UHFFFAOYSA-N","C7H13N3O3S",219.26,"CNC(=O)ON=C(C(=O)N(C)C)SC","https://pubchem.ncbi.nlm.nih.gov/compound/31657","Validation"
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VIOLET 2","Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methyl-",,"Cc1cc(Cl)cc2c1SC(=C1Sc3c(cc(Cl)cc3C)C1=O)C2=O",-9.5229,21614,"5-chloro-2-(5-chloro-7-methyl-3-oxo-benzothiophen-2-ylidene)-7-methyl-benzothiophen-3-one","5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one","5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one","5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one","5-chloranyl-2-(5-chloranyl-7-methyl-3-oxidanylidene-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one","5-chloro-2-(5-chloro-3-keto-7-methyl-benzothiophen-2-ylidene)-7-methyl-benzothiophen-3-one","InChI=1S/C18H10Cl2O2S2/c1-7-3-9(19)5-11-13(21)17(23-15(7)11)18-14(22)12-6-10(20)4-8(2)16(12)24-18/h3-6H1-2H3","HUGACAUYNJDGTB-UHFFFAOYSA-N","C18H10Cl2O2S2",393.3,"CC1=CC(=CC2=C1SC(=C3C(=O)C4=C(S3)C(=CC(=C4)Cl)C)C2=O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/21614","Validation"
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"Row2176",0,0,0,1,0,0,0,0,0,0,0,0,1,3,0.375,0,0,8,16,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,112.218,4.67573,24,8,24,8,1,0,0,110.039,22.0391,0.918296,3,0.102062,4.56435,1.57377,1.76923,6,21.2626,14.5,0.300934,13.6275,0.567813,22.2431,0.926797,22.3482,0.931174,28.928,1.20533,13.8045,0.575188,40,40,80,7,80,16,254,254,193,193,7.4187,9.05539,58,2.07143,16.5,13.2,45.4,0,50,6.6,1.11509,104,266,5.8,17.0833,157,58,58,58,58,58,58,58,2.43544,4.11988,4.11988,4.11988,4.11988,4.11988,4.11988,4.11988,0.583912,0.371528,2.19792,26.613,13.0833,1.63542,6.19867,3.60095,4.01218,2.21496,1.78458,0.901048,0.774834,0.450119,0.334349,0.20136,0.137276,0.112631,6.19867,3.60095,4.01218,2.21496,1.78458,0.901048,0.774834,0.450119,0.334349,0.20136,0.137276,0.112631,6.19867,3.60095,4.01218,2.21496,1.78458,0.901048,1.35036,21.6057,1.82113,35.3294,14.4902,6.125,1.75,1.4876,1.33984,49,26,3.25,0.5625,2.375,11,28,8,0.610119,0.286797,0.13649,0.0530102,1,2,0.75,1.40564,1.78845,4.67644,50.0766,271.234,2.5,2.97633,1.81128,2.82782,1.89642,1.43302,11.8851,0.697884,0.904305,2.46885,0.918296,22.0391,0.200284,3.66667,0.200284,1.52206,36.5293,0.331967,3.06291,0.331967,2.66667,64,0.581611,1.9183,0.581611,3.40727,81.7744,0.74314,1.17769,0.74314,3.40727,81.7744,0.74314,1.17769,0.74314,3.40727,81.7744,0.74314,1.17769,0.74314,2.3113,1.60944,14.9302,14.9302,14.9302,14.9302,14.9302,14.9302,14.9302,-0.00000000000000355271,0,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,-0.00000000000000355271,29.8604,29.8604,29.8604,29.8604,29.8604,29.8604,29.8604,0,14.4833,0,0,0,0,0,0,0,0,0,14.4833,0,0,0,0,0,0,0,0,12,11,13,8,0,0,0,0,0,11,13,8,0,0,0,0,0,60,60,1,0,15.243,8.22802,8.68364,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,20,43,106,231,563,979,8,16,0,64,10,286,9.34275,14.0986,10.2736,4.56932,1.17609,0.126771,0,0,13.6275,21.9257,24.9467,17.9485,7.18958,2.22671,0,0,22.9636,44.941,62.3822,74.4211,32.2141,15.7435,0,0,13.8045,22.2861,25.5868,18.6709,7.51204,2.36899,0,0,1,1,1,1,0,0,0,0,0.292213,0.921152,0.810172,1.78899,0,0,0,0,0.575163,0.981456,0.948324,1.56521,0,0,0,0,0.875663,1.00914,1.01639,1.21181,0,0,0,0,0.065229,0.0163073,0.0543575,0,0,0,0,0,0.50328,0.12582,0.4194,0,0,0,0,0,1.10858,0.277144,0.923813,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5,1.11111,0.916667,0,0,0,0,0,0,0,0.5,0.15873,0.130952,0,0,0,0,0,0,0,0.789683,6.24181,6.15048,6.07346,5.99929,5.999,5.94151,5.81248,5.78196,20.8213,20.73,20.653,20.5788,20.5785,20.521,20.392,20.3615,2.71181,2.62048,2.54346,2.46929,2.469,2.41151,2.28248,2.25196,1.30581,1.21448,1.13746,1.06329,1.063,1.00551,0.876482,0.845961,8.3113,7.42686,6.73534,6,6,5.46622,4.1635,3.89678,22.8908,22.0064,21.3148,20.5795,20.5795,20.0457,18.743,18.4763,4.7813,3.89686,3.20534,2.47,2.47,1.93622,0.633496,0.366777,3.3753,2.49086,1.79934,1.064,1.064,1.03922,0.772504,0.530219,3,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.946395,0,2.89886,"4516-69-2","1,1,3-TRIMETHYLCYCLOPENTANE",,,"CC1CC(C)(C)CC1",1.0461,20615,"113-trimethylcyclopentane","113-trimethylcyclopentane","113-trimethylcyclopentane","113-trimethylcyclopentane","113-trimethylcyclopentane","113-trimethylcyclopentane","InChI=1S/C8H16/c1-7-4-5-8(23)6-7/h7H4-6H21-3H3","OBKHYUIZSOIEPG-UHFFFAOYSA-N","C8H16",112.21,"CC1CCC(C1)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/20615","Validation"
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"Row2387",0,0,0,0,1,0,0,0,0,0,0,3,1,8,0.5,3,0,19,18,0,0,0,0,12,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226.276,6.65518,34,16,34,16,1,0,0,172.974,46.8955,1.37928,5,0.00850517,9.53416,1.64103,1.81464,20,64.8345,58.875,0.290055,21.1902,0.62324,33.3569,0.981084,33.8462,0.995475,42.56,1.25176,21.8383,0.642304,76,236,144,9,379,36,1852,3202,1658,4501,16.2492,131.179,471,3.925,45.4206,30.5841,414.5,0,723.5,15.2921,3.35837,673,2654,18.6864,88.7725,1060,390.75,390.885,458.908,389.136,384.066,384.143,646.833,2.39269,2.35939,2.3591,2.19759,2.36291,2.37389,2.37372,2.71707,2.21336,4.53852,24.5803,102.509,41.25,2.57813,12.1818,7.44349,7.14648,4.4887,3.80543,2.55662,0.761362,0.465218,0.32484,0.195161,0.131222,0.0824717,10.0388,5.55086,4.50291,2.21052,1.46098,0.758401,0.627423,0.346929,0.204678,0.0961094,0.0503785,0.0244645,12.1818,7.44349,7.14648,4.4887,3.80543,2.55662,1.04079,47.4857,2.70906,96.3875,35.2451,13.0796,5.37414,4.19804,4.39323,229,118,7.375,1.25,10.3594,41,286,52,0.572917,0.292238,0.1529,0.0831683,0.8,2,0.5,2.25786,3.00198,6.68071,360.238,3146.61,3.5,3.96546,1.70282,4.28891,2.84222,1.89346,34.5707,0.42453,0.646009,1.20761,1.37928,46.8955,0.271114,3.70818,0.264765,2.24722,76.4053,0.441716,2.84025,0.431372,3.67455,124.935,0.722275,1.41291,0.705362,4.19733,142.709,0.825033,0.890137,0.805713,4.19733,142.709,0.825033,0.890137,0.805713,4.19733,142.709,0.825033,0.890137,0.805713,2.37036,1.79176,51.4031,51.4201,60.0983,84.4341,51.1991,50.5587,50.5683,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,101.806,101.843,120.67,175.55,101.363,99.9728,99.9937,0,0,47.3402,0,0,0,0,0,0,0,0,0,47.3402,0,0,0,0,0,0,0,22,23,29,31,28,21,14,12,7,37,52,65,60,45,24,21,12,224,389,1.73661,1.86045,31.0056,16.1342,16.3076,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,38,83,200,447,1084,1884,16,32,0,120,0,530,19.5028,28.5079,28.1381,26.012,22.6307,14.2953,11.4748,8.86402,20.6197,29.5629,33.1804,29.6909,23.8403,19.3828,17.8781,16.9364,35.2389,64.3414,84.3081,83.1393,63.9199,55.6236,42.1667,49.2696,22.9909,31.9898,35.8609,32.3472,24.5666,19.5998,18.6201,17.6164,0.699057,0.521024,0.626194,0.378474,0.296582,0.597644,0.63443,0.63127,0.327036,0.63352,0.153232,0.251379,0.251751,0.744254,0.939521,0.998584,0.563626,0.642399,0.397337,0.418924,0.310983,0.900997,1.06229,1.2135,0.810202,0.964054,0.88669,0.968499,1.114,0.96811,0.979818,0.961081,0.124685,0.0712561,0.109503,0.120757,0.0493269,0.0512254,0.0419663,0.0708043,0.429016,0.545629,0.634808,0.913857,1.27184,0.859553,0.777652,0.794253,0.755729,0.523301,1.04802,1.2712,1.45171,1.17793,1.07716,1.39812,1.01227,1.09709,1.17466,1.35357,0.87185,0.612947,0.466943,0.398988,5,1.77778,1.5,1.08444,0.375,0.182857,0.137153,0.106828,0.015625,0,0.333333,0.118519,0.1,0.0722963,0.025,0.0121905,0.00914352,0.00712186,0.00104167,0,0.678646,8.02948,8.02161,8.00974,8.00298,6.24121,6.18882,6.16643,6.07021,20.8314,20.7705,20.7469,20.6658,20.6446,20.5844,20.5785,20.5139,3.51636,3.50334,3.48015,3.46697,2.70175,2.65665,2.63561,2.53168,1.04409,1.00728,0.901813,0.895269,0.629954,0.622218,0.41367,0.411681,9.3123,9.01373,8.76687,8.325,7.62432,7.50691,7.15266,6.47162,22.8001,22.3451,22.2173,21.6527,21.2576,20.7967,20.5795,20.0399,5.31423,4.92246,4.57047,4.25835,3.9481,3.72015,3.10577,2.80811,3.79393,3.14838,2.82023,2.72784,2.26136,1.82497,1.46234,1.0855,3,3,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,3,0,0,0,1,0,0,0,0,1,0,0,0,0,1,1,0,2,0,0,0,0,0,0,0,0,0,1,0,1,0,2,0,3,1,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.733952,0,1.01337,"532-34-3","INDALONE","Butopyronoxyl","butyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate","CCCCOC(=O)C1=CC(=O)CC(C)(C)O1",-3.5229,10760,"butyl 22-dimethyl-4-oxo-3H-pyran-6-carboxylate","22-dimethyl-4-oxo-3H-pyran-6-carboxylic acid butyl ester","butyl 22-dimethyl-4-oxo-3<I>H</I>-pyran-6-carboxylate","butyl 22-dimethyl-4-oxo-3H-pyran-6-carboxylate","butyl 22-dimethyl-4-oxidanylidene-3H-pyran-6-carboxylate","4-keto-22-dimethyl-3H-pyran-6-carboxylic acid butyl ester","InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(23)16-10/h7H4-68H21-3H3","OKIJSNGRQAOIGZ-UHFFFAOYSA-N","C12H18O4",226.27,"CCCCOC(=O)C1=CC(=O)CC(O1)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/10760","Validation"
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"Row2412",0,0,0,0,0,0,0,0,0,0,0,1,0,20,0.952381,1,0,22,1,0,0,0,0,7,0,2,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,364.064,15.8289,23,22,22,21,0,0,13,104.042,34.2847,1.49064,13,0.0090211,9.41638,1.30693,1.53421,51,96.0837,80.1818,0.196386,17.1865,0.74724,30.3843,1.32106,32.3887,1.4082,28.496,1.23896,12.3346,0.536286,120,810,312,19,1336,65.5,3186,11460,2625,32092,20.3079,146287,882,3.81818,81.4929,50.7452,882,-35.6388,1249.5,25.3726,3.12893,882,2499,50.7452,231,882,775.042,765.884,916.809,767.857,764.196,758.785,1602.93,6.23571,2.43967,2.45644,2.14453,2.45295,2.45993,2.46973,3.34855,9.33271,4.63792,119.376,17.3291,126.167,5.73485,18.5774,9.19338,11.6264,9.61672,4.02711,1.62293,0.844425,0.43778,0.298113,0.188563,0.0958836,0.0491797,9.269,4.3845,3.67488,2.20198,0.90382,0.353325,0.421318,0.208786,0.0942276,0.0431761,0.0215195,0.0107068,18.5774,9.19338,11.6264,9.61672,4.02711,1.62293,0.626357,66.065,2.56802,174.349,30.3503,20.7922,4.89379,2.53433,4.62512,255,142,6.45455,1,11.6529,54,576,50,0.680339,0.426907,0.132611,0.0438677,1,2,0.405403,2.1581,2.80951,7.68642,648.996,6779.42,3.4474,4.43583,1.14332,4.26814,2.7124,2.08766,104.239,1.03003,1.47313,3.35568,1.49064,34.2847,0.329528,3.03292,0.329528,1.75767,40.4264,0.388559,2.76589,0.388559,2.66578,61.3129,0.589309,1.85778,0.589309,3.46858,79.7773,0.76678,1.05499,0.76678,3.88205,89.287,0.858183,0.641517,0.858183,3.88205,89.287,0.858183,0.641517,0.858183,2.62808,0.0000000000000113243,72.379,71.544,85.6999,152.303,71.7182,71.3685,70.8762,4.83333,5.27966,-2.27086,-36.5915,5.1883,5.38093,5.6446,139.925,137.808,173.671,341.198,138.248,137.356,136.108,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,51,42,33,24,15,6,0,0,54,45,36,27,18,9,0,0,253,274,1.083,0.236785,40.2023,22.3056,22.3056,0,0,0,0,0,0,0,0,0,0,0,148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,310,0,0,0,0,0,0,0,0,0,21,60,150,396,1026,2694,4369,22,42,0,198,0,1116,29.3383,65.9168,100.381,83.2003,65.866,48.5317,31.1974,12.9909,16.0862,25.5073,29.3627,24.3077,19.0494,13.791,8.53263,3.57948,30.7433,67.3508,103.505,87.7404,70.3173,52.8943,35.4713,17.2426,11.5139,14.2802,13.6173,11.24,8.8176,6.39525,3.75717,1.44628,-0.0529895,-0.240878,0.00576022,0.00647137,0.00757042,0.00949375,-0.101072,0.0166679,-0.261241,-0.254794,0.0283813,0.0330467,0.0402571,0.0528751,0.0806348,0.982879,0.191993,-0.10145,0.00618675,0.00548417,0.00439837,0.0024982,-0.00168215,-0.465814,-0.335633,-0.313329,0.0972985,0.103919,0.11415,0.132055,0.171445,0.19979,1.5119,1.40372,0.916473,0.894305,0.860046,0.800092,0.668194,0.305297,1.3132,1.27492,0.892283,0.891589,0.890517,0.888641,0.884514,1.45991,1.33521,1.20241,0.828643,0.86299,0.916072,1.00897,1.21333,1.29964,1.53344,1.39321,0.921873,0.921384,0.92063,0.919309,1.0312,0.286118,11,8.22223,3.875,2,1.05556,0.530612,0.1875,0,0,0,0.52381,0.391535,0.184524,0.0952381,0.0502646,0.0252672,0.00892857,0,0,0,1.27957,9.0225,9.00975,9.00717,9.00692,9.00665,9.00648,8.999,8.999,20.7717,20.7227,20.6597,20.5837,20.5078,20.4428,20.3992,14.7094,3.95496,3.94098,3.93634,3.93527,3.93418,3.93353,3.919,3.919,0.295,0.295,0.278767,0.268472,0.265683,0.261429,0.257747,0.249952,9.98553,9.88019,9.71802,9.56309,9.4528,9.39153,9,9,22.6521,22.2555,21.6537,20.9292,20.1859,19.5377,19.0933,14.7102,5.57295,5.3906,5.12438,4.84767,4.63106,4.49815,4.4373,3.92,3.57938,3.31785,2.88574,2.36457,1.86962,1.77654,1.5386,1.49941,0,0,0,6,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,15,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,0.142669,0,3.65775,"375-85-9","Heptanoic acid, tridecafluoro-","Perfluoroheptanoic acid","tridecafluoroheptanoic acid","OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",-0.8761,67818,"2233445566777-tridecafluoroheptanoic acid","2233445566777-tridecafluoroheptanoic acid","2233445566777-tridecafluoroheptanoic acid","2233445566777-tridecafluoroheptanoic acid","2233445566777-tridecakis(fluoranyl)heptanoic acid","2233445566777-tridecafluoroenanthic acid","InChI=1S/C7HF13O2/c8-2(91(21)22)3(1011)4(1213)5(1415)6(1617)7(1819)20/h(H2122)","ZWBAMYVPMDSJGQ-UHFFFAOYSA-N","C7HF13O2",364.06,"C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","https://pubchem.ncbi.nlm.nih.gov/compound/67818","Validation"
"Row2420",0,0,0,0,0,0,0,0,0,0,0,1,0,23,0.958333,1,0,25,1,0,0,0,0,8,0,2,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,414.072,15.9259,26,25,25,24,0,0,15,122.211,37.6081,1.44646,15,0.00451055,10.8027,1.31004,1.5405,60,114.67,99.84,0.188856,19.4796,0.749217,34.4275,1.32413,36.7206,1.41233,32.112,1.23508,13.891,0.534268,138,924,366,22,1534,74.5,4530,15999,3816,45457,22.774,1348210,1248,4.16,99.1202,59.8786,1248,-44.251,1917,29.9393,3.51615,1248,3834,59.8786,300,1248,1109.75,1097.63,1295.3,1100.29,1095.6,1088.44,2196.49,6.49948,2.22611,2.24158,1.95777,2.23828,2.24446,2.2535,3.0546,9.72083,4.82542,141.849,22.0588,143.417,5.73667,21.0774,10.4434,13.2514,11.1792,4.80836,2.01355,0.843094,0.435141,0.294475,0.18632,0.0942816,0.0479418,10.5249,5.01246,4.24927,2.59632,1.10099,0.45191,0.420997,0.208853,0.0944282,0.043272,0.021588,0.0107598,21.0774,10.4434,13.2514,11.1792,4.80836,2.01355,0.626558,75.065,2.74917,212.768,33.493,23.6623,5.57829,2.81154,5.27982,329,181,7.24,1.0688,14.6208,68,796,63,0.682698,0.432249,0.136998,0.0460958,0.8,2,0.371508,2.2383,2.9689,8.0534,890.671,10050.6,3.89366,4.6202,1.12386,4.44267,2.86263,2.14835,130.534,1.01719,1.47205,3.24544,1.44646,37.6081,0.30773,3.25398,0.30773,1.69064,43.9566,0.359677,3.0098,0.359677,2.55527,66.437,0.543623,2.14517,0.543623,3.36371,87.4565,0.715617,1.33673,0.715617,3.90217,101.457,0.830172,0.798265,0.830172,4.05602,105.457,0.862902,0.644419,0.862902,2.64839,0.00000000000000410783,91.2722,90.3032,106.551,183.333,90.5097,90.1168,89.5455,5.5,6.01522,-2.58378,-41.7807,5.90689,6.12072,6.42509,177.044,174.591,215.687,408.447,175.113,174.113,172.666,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,60,51,42,33,24,15,6,0,63,54,45,36,27,18,9,0,325,349,1.07385,0.270611,45.7856,25.2772,25.2772,0,0,0,0,0,0,0,0,0,0,0,186,0,0,0,0,0,0,0,0,0,0,0,0,0,0,458,0,0,0,0,0,0,0,0,0,24,69,174,462,1206,3186,5146,25,48,0,228,0,1296,33.5017,75.7455,117.715,100.535,83.2003,65.866,48.5317,31.1974,18.3793,29.5116,34.621,29.5661,24.3077,19.0494,13.791,8.53263,34.9174,77.2177,120.928,105.163,87.7404,70.3173,52.8943,35.4713,13.0703,16.4704,16.0396,13.6623,11.24,8.8176,6.39525,3.75717,-0.0471914,-0.242822,0.00444432,0.00488852,0.00552308,0.00650377,0.00821997,-0.103799,-0.241605,-0.257484,0.0224902,0.0255063,0.029815,0.0364738,0.0481268,0.0737633,0.170631,-0.118603,0.00501884,0.004577,0.0039458,0.0029703,0.00126319,-0.00249246,-0.304763,-0.318756,0.0753552,0.0794634,0.0853323,0.0944025,0.110275,0.145195,1.51739,1.42358,0.933984,0.918433,0.896218,0.861885,0.801803,0.669623,1.33749,1.30405,0.906686,0.906192,0.905488,0.904399,0.902494,0.898302,1.35051,1.22747,0.839983,0.865083,0.900941,0.956357,1.05334,1.26669,1.52821,1.40438,0.930233,0.929889,0.929396,0.928635,0.927303,1.04017,12.5,9.55556,4.625,2.48,1.38889,0.77551,0.40625,0.148148,0,0,0.520833,0.398148,0.192708,0.103333,0.0578704,0.0323129,0.0169271,0.00617284,0,0,1.32831,9.02452,9.00992,9.00724,9.00704,9.00678,9.00659,9.00646,8.999,20.7757,20.7341,20.6827,20.6178,20.5492,20.4841,20.4309,20.396,3.95699,3.94139,3.93666,3.93577,3.93472,3.93397,3.93346,3.919,0.295,0.280461,0.269136,0.267094,0.263715,0.260358,0.257237,0.249913,9.98871,9.90498,9.76887,9.62568,9.50909,9.43017,9.38624,9,22.6799,22.3605,21.8663,21.2514,20.585,19.9456,19.4131,19.0591,5.58422,5.43407,5.20857,4.95706,4.73563,4.57613,4.47967,4.43473,3.59335,3.38084,3.02465,2.57521,2.11094,1.79284,1.71256,1.59701,0,0,0,7,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,17,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,0.121379,0,4.17019,"335-67-1","Perfluorooctanoic Acid","PFOA","pentadecafluorooctanoic acid","OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",-0.2798,9554,"223344556677888-pentadecafluorooctanoic acid","223344556677888-pentadecafluorooctanoic acid","223344556677888-pentadecafluorooctanoic acid","223344556677888-pentadecafluorooctanoic acid","223344556677888-pentadecakis(fluoranyl)octanoic acid","223344556677888-pentadecafluorocaprylic acid","InChI=1S/C8HF15O2/c9-2(101(24)25)3(1112)4(1314)5(1516)6(1718)7(1920)8(2122)23/h(H2425)","SNGREZUHAYWORS-UHFFFAOYSA-N","C8HF15O2",414.07,"C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O","https://pubchem.ncbi.nlm.nih.gov/compound/9554","Validation"
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"Row2451",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,14,0,0,0,0,7,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146.189,6.09119,24,10,23,9,0,0,0,110.039,32.3298,1.34707,2,0.0833333,4.96981,1.5,1.64375,9,33.3096,28.6,0.382648,14.0685,0.586187,23.5333,0.980556,23.8057,0.991903,30.088,1.25367,14.0583,0.585761,38,136,44,2,168,23,520,1000,401,1204,10.5322,32.5576,143,3.17778,20.4524,15.0286,143,-13.0866,184,7.51429,3.23692,143,368,15.0286,45,143,123.25,123.294,145.724,122.718,121.046,121.071,207.257,3.1296,2.45102,2.45065,2.24456,2.45551,2.46951,2.4693,2.89579,2.32236,3.54542,14.7123,49.9915,28,2.8,7.98313,4.68074,3.71708,2.40109,1.04965,0.607711,0.798313,0.520082,0.371708,0.266788,0.174941,0.121542,6.46238,3.52825,2.19702,1.08332,0.4377,0.228576,0.646238,0.392028,0.219702,0.120369,0.07295,0.0457152,7.98313,4.68074,3.71708,2.40109,1.04965,0.607711,1.17608,30.1474,2.10422,39.067,24.4644,9.5974,5.38754,5.15192,5.17063,98,57,5.7,0.96,5.2,21,76,20,0.533333,0.273645,0.0885884,0.0428455,0.75,2,0.664386,1.97095,2.6608,5.27047,119.736,753.677,2.64644,3.28947,1.68548,3.36909,2.60909,1.57579,27.2601,0.689245,1.05248,1.884,1.34707,32.3298,0.293802,3.23789,0.293802,2.2991,55.1785,0.501444,2.28586,0.501444,3.52206,84.5293,0.768175,1.06291,0.768175,3.93872,94.5293,0.859052,0.646241,0.859052,3.93872,94.5293,0.859052,0.646241,0.859052,3.93872,94.5293,0.859052,0.646241,0.859052,2.08862,0.00000000000000555112,25.8396,25.8483,30.2861,42.6118,25.735,25.4064,25.4114,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,50.9292,50.9488,60.9274,89.1666,50.6938,49.9545,49.9656,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,9,6,5,4,2,0,0,0,12,7,6,5,2,0,0,0,55,64,1.16364,0.101479,18.4891,10.3647,10.3647,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,38,79,162,337,654,10,18,0,58,0,216,11.5309,14.4278,14.1288,9.26834,7.42607,6.18872,3.80062,1.00028,12.6829,16.6352,16.4951,13.2867,11.048,9.89292,7.72609,4.57703,24.0712,42.5375,52.4054,43.6458,32.2567,30.011,27.0498,20.0978,12.8617,16.8476,16.4102,12.8344,11.0613,9.81764,7.49131,4.66639,0.661456,0.600459,0.382636,0.646355,0.755346,0.472169,0.599076,0,0.638747,0.479986,0.443569,0.643649,0.696402,0.979687,1.99179,0,0.758175,0.57492,0.458514,0.702541,0.833495,0.961103,1.57652,0,0.849546,0.950562,1.07628,0.951356,0.920427,1.02989,1.18611,0,0.0988353,0.0997126,0.0306068,0.0510512,0.0736732,0.057478,0.0304855,0,0.276287,0.570146,0.919837,0.82771,0.694905,0.89298,0.618844,0,0.349197,0.753697,1.01283,0.894719,0.96132,1.03989,0.430176,0,1.28896,1.04155,0.860182,0.850471,0.812801,0.85186,0.519411,0,2,1.11111,0.375,0.24,0.166667,0.0816326,0,0,0,0,0.222222,0.123457,0.0416667,0.0266667,0.0185185,0.00907029,0,0,0,0,0.441601,8.02897,8.0059,8.00297,6.16721,6.13958,6.06259,5.98456,5.93186,20.7483,20.731,20.6446,20.5835,20.5139,20.4344,20.4138,14.7087,3.51579,3.47198,3.46697,2.6363,2.60043,2.53073,2.44102,2.39983,1.16886,1.13594,1.00742,0.96394,0.901792,0.635035,0.627922,0.411792,9.23066,8.48475,8.30157,7.51153,6.79412,6.45415,5.51022,5.19424,22.2353,22.1629,21.2614,20.8163,20.021,19.3944,18.9859,14.6102,5.11474,4.33292,4.083,3.72415,2.94041,2.79806,1.85046,1.53466,3.29536,2.74024,2.14162,1.79311,1.25535,0.886934,0.85733,0.664454,2,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,2,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,2,1,2,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.0531672,0,0.890766,"138-22-7","BUTYL LACTATE","Butyl lactate","butyl 2-hydroxypropanoate","CCCCOC(=O)C(C)O",-0.3979,8738,"butyl 2-hydroxypropanoate","2-hydroxypropanoic acid butyl ester","butyl 2-hydroxypropanoate","butyl 2-hydroxypropanoate","butyl 2-oxidanylpropanoate","2-hydroxypropionic acid butyl ester","InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h68H3-5H21-2H3","MRABAEUHTLLEML-UHFFFAOYSA-N","C7H14O3",146.18,"CCCCOC(=O)C(C)O","https://pubchem.ncbi.nlm.nih.gov/compound/8738","Validation"
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"Row2469",0,0,0,0,0,0,0,0,0,0,0,2,0,9,0.818182,2,0,13,14,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174.199,6.69997,26,12,25,11,0,0,0,122.211,36.9085,1.41956,2,0.0416667,6.35611,1.56522,1.69838,11,44.1924,40.6667,0.369274,15.7833,0.607049,25.8588,0.99457,26.2348,1.00903,32.896,1.26523,15.7895,0.607287,46,194,56,2,244,28,890,1826,723,2657,12.7811,41.6653,244,3.69697,26.8421,18.9087,244,-18.4408,358,9.45436,3.73697,244,716,18.9087,66,244,207.25,207.325,245.197,206.352,203.529,203.571,351.368,3.26737,2.1831,2.18272,1.97643,2.18759,2.20161,2.2014,2.65268,2.02264,3.72176,19.3818,151.615,34.3333,2.86111,9.39734,5.70191,4.36504,2.71521,1.84331,0.941044,0.783112,0.518355,0.363754,0.246838,0.184331,0.117631,7.46142,4.01517,2.11004,1.1439,0.670437,0.29984,0.621785,0.365015,0.175837,0.103991,0.0670437,0.03748,9.39734,5.70191,4.36504,2.71521,1.84331,0.941044,1.09505,37.1826,2.37274,51.8553,23.0195,11.2727,6.95093,6.7405,6.52966,148,84,7,1,7.33333,30,128,26,0.516667,0.266316,0.12573,0.0522204,0.8,2,0.597494,2.25163,2.93128,5.81178,193.464,1418.07,2.58496,3.55204,1.25163,3.81569,2.87636,1.70475,37.2101,0.642556,1.00407,1.72023,1.41956,36.9085,0.302005,3.28088,0.298547,2.03494,52.9085,0.432926,2.6655,0.427968,3.02699,78.7017,0.643979,1.67345,0.636605,3.02699,78.7017,0.643979,1.67345,0.636605,3.02699,78.7017,0.643979,1.67345,0.636605,3.02699,78.7017,0.643979,1.67345,0.636605,2.08508,0.00000000000000532907,35.9294,35.9428,42.72,61.6426,35.769,35.2653,35.2729,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,70.8588,70.8884,85.9137,129.009,70.5032,69.3862,69.403,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,11,10,8,6,5,2,1,0,15,14,13,8,7,2,1,0,78,101,1.29487,0.259336,22.4758,12.3069,12.3069,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,23,46,97,197,416,802,12,22,0,70,0,256,14.1671,17.5691,15.3413,14.5086,13.335,8.64392,7.8105,3.67713,14.2129,17.8843,17.6016,16.2298,14.8728,12.2574,9.46525,6.42377,26.498,47.1501,53.2219,41.2188,43.5406,38.1892,33.1908,21.4617,14.669,18.2815,18.029,15.4987,14.2377,12.8554,9.05231,5.75057,0.449136,0.49876,0.599569,0.16094,0.676537,0.431081,0.03702,0.952142,0.548594,0.166184,0.39755,0.773609,0.542576,0.176304,0.61266,2.0769,0.658066,0.270491,0.513588,0.777246,0.654573,0.344238,0.468379,2.03603,0.847779,1.00069,0.913078,0.923632,1.084,0.955175,1.15374,0.966696,0.122823,0.0466279,0.0628478,0.111984,0.0207144,0.0933855,0.0129462,0.0165715,0.427125,1.05552,0.982572,0.556486,0.206561,1.36617,1.9199,0.165249,0.526253,1.20348,1.10184,0.589431,0.461671,1.71603,1.95371,0.369336,1.68016,0.87925,1.0233,1.96598,0.202714,1.18525,1.19252,0,2.5,1.11111,0.5,0.32,0.166667,0.122449,0.03125,0.0246914,0,0,0.227273,0.10101,0.0454545,0.0290909,0.0151515,0.0111317,0.00284091,0.00224467,0,0,0.434197,8.03106,8.02648,8.00313,8.00286,6.15522,6.10919,6.10559,6.04106,20.7456,20.692,20.6883,20.6463,20.5241,20.4703,20.4703,20.4208,3.51813,3.5127,3.46717,3.46681,2.61761,2.57634,2.57311,2.49306,1.13315,0.968691,0.967975,0.945714,0.629688,0.628901,0.412725,0.411041,9.22274,9.16981,8.31828,8.30906,7.23865,6.75952,6.71438,5.83824,22.3272,21.7034,21.6532,21.4846,20.3254,19.6737,19.6571,19.1048,5.11335,4.99511,4.10602,4.0527,3.46666,2.99004,2.96294,2.08667,3.33504,3.06208,2.35026,2.2457,1.59686,1.25742,1.0886,0.807802,2,4,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,2,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.645862,0,1.121,"123-25-1","DIETHYL SUCCINATE","Diethyl butanedioate","diethyl butanedioate","CCOC(=O)CCC(=O)OCC",-1.3575,31249,"diethyl butanedioate","butanedioic acid diethyl ester","diethyl butanedioate","diethyl butanedioate","diethyl butanedioate","succinic acid diethyl ester","InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H21-2H3","DKMROQRQHGEIOW-UHFFFAOYSA-N","C8H14O4",174.19,"CCOC(=O)CCC(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/31249","Validation"
"Row2473",0,0,0,0,1,0,0,0,0,0,0,8,1,3,0.272727,2,6,16,10,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146.191,6.9615,21,11,21,11,1,0,0,92.2387,25.8001,1.22858,2,0.0294628,7.04925,1.78378,1.89808,10,37.7973,31.6364,0.344496,14.232,0.677714,20.102,0.957236,20.4453,0.973588,25.752,1.22629,16.75,0.797619,48,132,66,5,165,23,717,1272,637,1850,11.4325,14.3178,174,3.16364,25.1024,18.4762,148.667,0,223,9.2381,2.9054,270,950,9.8746,38.9079,412,129.875,129.878,131.533,129.836,129.712,129.714,139.012,2.04692,3.09605,3.09598,3.05774,3.09688,3.09948,3.09944,3.21354,1.58902,3.53026,7.06052,63.9396,26.3333,2.39394,8.10445,5.28769,4.47523,2.87701,2.04485,1.65869,0.736768,0.480699,0.344249,0.221308,0.146061,0.103668,6.4497,3.52549,2.35467,1.31006,0.777729,0.511814,0.586336,0.320499,0.181128,0.100774,0.0555521,0.0319884,8.10445,5.28769,4.47523,2.87701,2.04485,1.65869,0.961498,32.3035,2.35339,51.85,16.4023,7.74014,3.71937,2.80903,2.61713,120,62,5.63636,0.942149,5.12397,23,95,18,0.543939,0.263039,0.128027,0.0781723,0.75,2,0.628988,1.98083,2.64879,5.55979,145.683,967.404,2.91398,3.43333,1.49111,4.15535,2.60584,1.64453,17.5899,0.392211,0.594255,1.09876,1.22858,25.8001,0.27971,3.16374,0.261375,1.77942,37.3679,0.405122,2.61289,0.378565,3.04163,63.8741,0.692488,1.35069,0.647094,3.49923,73.4838,0.79667,0.89309,0.744447,3.78494,79.4838,0.861719,0.607376,0.805231,3.6897,77.4838,0.840036,0.702614,0.78497,2.16645,1.79176,24.3912,24.3918,24.7226,26.2945,24.3834,24.3591,24.3594,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,48.5323,48.5344,49.5636,54.3694,48.5081,48.432,48.4332,0,0,30.227,0,0,0,0,0,0,0,0,0,30.227,0,0,0,0,0,0,0,13,13,14,16,10,8,6,4,0,38.75,58.125,96.1875,75.9375,91.125,91.125,91.125,0,106,594.875,5.61203,5.5123,21.5384,11.1632,11.3885,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,50,109,231,503,939,11,22,0,74,0,292,12.1713,15.1119,12.4928,8.93388,8.6506,6.91584,3.36021,0.489731,14.232,18.7799,18.3733,14.0588,11.4119,9.52416,6.24903,2.40052,20.753,32.3243,38.7187,32.4814,25.9608,22.2684,19.5604,10.2988,21.4308,27.5688,25.9581,19.5392,15.1498,11.5541,7.11939,2.72291,0.894875,0.818805,0.870891,0.757825,0.380939,0.07943,-0.184391,0,0.317425,0.567384,0.646175,0.300459,0.768635,0.937243,1.16942,0,0.680266,0.736132,0.832357,0.669771,0.830988,0.88393,0.991914,0,0.86291,0.965978,0.918986,0.890827,1.05454,1.15074,1.25324,0,0.0579227,0.0303605,0.0307035,0.0847235,0.0877242,0.118405,0.142496,0,0.290541,0.46445,0.193741,0.389705,0.553544,0.728161,0.8517,0,0.728684,0.698662,0.323847,0.971363,0.925277,1.17379,1.31524,0,0.313602,0.367127,0.344962,0.492802,0.985605,1.37985,1.72481,0,2,0.666667,0.1875,0.311111,0.201389,0.082449,0.0555556,0,0,0,0.2,0.0666667,0.01875,0.0311111,0.0201389,0.0082449,0.00555556,0,0,0,0.350467,8.02196,6.31707,6.23411,6.148,6.14544,6.08172,5.90522,5.85,20.8969,20.8165,20.7288,20.7275,20.6692,20.4923,20.431,20.4295,3.5037,2.78678,2.70185,2.618,2.61284,2.54514,2.37042,2.32,1.52835,1.4369,1.24416,1.232,1.15469,1.07201,1.0321,0.413169,8.94298,8.55572,7.75465,7.22474,7.0704,6.45758,5.25147,4.77526,23.1622,22.554,21.9334,21.8042,21.2785,19.9816,19.3582,19.3548,5.08379,4.84983,4.12254,3.69474,3.42859,2.76362,1.68523,1.24526,3.9686,3.44139,2.8271,2.60674,2.13785,1.23207,0.997166,0.887384,1,0,0,0,0,0,0,5,1,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,5,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.877258,0.545455,2.63699,"122-57-6","METHYL STYRYL KETONE","Methyl styryl ketone","4-phenylbut-3-en-2-one","CC(=O)C=Cc1ccccc1",-1.9066,15909,"4-phenylbut-3-en-2-one","4-phenyl-3-buten-2-one","4-phenylbut-3-en-2-one","4-phenylbut-3-en-2-one","4-phenylbut-3-en-2-one","4-phenylbut-3-en-2-one","InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H1H3","BWHOZHOGCMHOBV-UHFFFAOYSA-N","C10H10O",146.19,"CC(=O)C=CC1=CC=CC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/15909","Validation"
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"Row2479",0,0,0,0,1,0,0,0,0,0,0,6,1,6,0.5,0,6,15,8,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,207.058,10.3529,20,12,20,12,1,0,2,86.4386,34.4386,1.72193,3,0.0240563,7.45472,1.71429,1.86121,14,42.4396,35.1667,0.316917,14.4251,0.721254,20.2824,1.01412,20.3482,1.01741,24.912,1.2456,18.2951,0.914756,54,145.21,86,6,204.306,26.6667,850,1430.99,742,1920.31,12.2776,20.4206,211,3.19697,29.3107,21.1373,175.167,0,271.5,10.5687,2.4688,337,1188,10.792,44.781,526,147.162,146.915,185.571,156.094,153.071,155.837,241.263,2.24634,3.08248,3.08427,2.88208,3.01603,3.03183,3.01017,3.25514,1.40879,2.56949,9.4767,78.662,26.1914,2.18261,8.97469,5.73638,4.79782,3.53762,2.62326,1.89704,0.747891,0.478032,0.319854,0.208095,0.138066,0.090335,7.76951,4.18095,2.99045,1.77325,1.21091,0.664675,0.647459,0.348413,0.199363,0.104309,0.0637323,0.0316512,8.30802,5.35148,4.27846,3.12712,2.22473,1.65088,1.04524,42.3845,2.37825,61.5541,29.5098,9.79965,4.66989,2.94359,3.81361,140,73,6.08333,0.944444,6.22222,25,122,28,0.550397,0.304568,0.154436,0.0874838,1,2,0.597494,2.18872,2.68975,5.83158,177.524,1230.46,3.25163,3.55018,2,3.88684,2.64181,1.71431,21.9833,0.461932,0.685374,1.34847,1.72193,34.4386,0.398417,2.6,0.380658,2.66387,53.2773,0.61636,1.65806,0.588887,3.58418,71.6837,0.829302,0.737744,0.792337,4.12193,82.4386,0.953724,0.2,0.911213,4.12193,82.4386,0.953724,0.2,0.911213,4.12193,82.4386,0.953724,0.2,0.911213,2.27639,1.79176,25.7856,25.7444,32.7203,43.2176,27.3652,26.8164,27.3263,1.79412,1.82096,-0.179699,-1.08187,0.903518,1.06616,0.804644,49.7771,49.6678,65.6203,87.5171,53.8269,52.5667,53.8479,0,0,32.7659,0,0,0,0,0,0,0,0,0,32.7659,0,0,0,0,0,0,0,15,17,19,21,16,9,7,3,1,40.25,62.875,98.4375,80.25,46.4063,39.6563,22.7813,7.59375,132,450.75,3.41477,3.59406,23.41,12.1498,12.3909,0,0,0,0,0,0,0,0,3,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,12,27,59,134,299,682,1225,12,24,0,84,0,354,17.5987,25.5192,28.2834,25.9225,14.3188,12.0362,5.6213,4.52516,14.0396,19.3446,19.5232,15.302,12.043,9.57838,5.48491,2.14623,21.7149,35.192,42.7514,30.939,26.5621,25.3837,17.1887,7.02852,21.9243,31.4046,32.184,26.6347,17.1433,13.5435,8.34998,3.67088,0.400104,0.486249,0.397999,0.72694,-0.154992,-0.253978,-0.0058855,-1.03524,0.629274,0.333152,0.30124,0.604349,0.758019,0.673695,0.247146,0.39625,0.715126,0.550981,0.56658,0.980392,1.00037,0.768384,0.735328,0.408639,0.128142,0.198033,0.284452,0.763463,0.354303,0.517221,0.443201,1.43785,0.643558,0.958045,1.22507,1.0649,0.862633,1.14098,1.65338,2.32355,0.417392,0.519209,0.446562,0.355741,0.486983,0.523928,0.481261,0.00150185,0.456131,0.641079,0.689809,0.94612,1.1851,1.24987,1.80338,0.880192,0.424032,0.649634,1.06394,0.936413,1.58705,2.14199,2.05444,5.38324,2.5,1.33333,0.6875,0.533333,0.201389,0.101224,0.0590278,0,0,0,0.227273,0.121212,0.0625,0.0484849,0.0183081,0.00920223,0.00536616,0,0,0,0.492346,17.0021,17.0001,8.01051,8.00559,6.30154,6.14774,6.14588,6.09402,22.457,22.4547,20.8801,20.7265,20.7245,20.6813,20.4814,20.4287,3.48123,3.47156,3.29775,3.29387,2.76228,2.61446,2.60657,2.55724,1.52493,1.23463,1.22871,1.18443,1.0833,0.994915,0.637668,0.622742,17.0936,17.0913,8.99187,8.47194,8.17015,7.20102,7.05689,6.34792,23.4581,23.0071,22.3931,21.7325,21.5964,21.4432,19.7845,19.3239,5.25019,4.6274,4.27801,4.06727,3.69373,3.04701,2.92221,2.37927,4.09648,3.30256,2.93153,2.56705,2.04321,2.01927,1.32195,1.30859,0,2,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.0735383,0.5,2.46847,"120-67-2","2-(2,4-DICHLOROPHENOXY)ETHANOL",,,"OCCOc1ccc(Cl)cc1Cl",-3.7009,8444,"2-(24-dichlorophenoxy)ethanol","2-(24-dichlorophenoxy)ethanol","2-(24-dichlorophenoxy)ethanol","2-(24-dichlorophenoxy)ethanol","2-[24-bis(chloranyl)phenoxy]ethanol","2-(24-dichlorophenoxy)ethanol","InChI=1S/C8H8Cl2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2511H3-4H2","PCCMNBRZMKANQD-UHFFFAOYSA-N","C8H8Cl2O2",207.05,"C1=CC(=C(C=C1Cl)Cl)OCCO","https://pubchem.ncbi.nlm.nih.gov/compound/8444","Validation"
"Row2484",0,0,0,0,1,0,0,0,0,0,0,7,1,5,0.416667,1,6,16,10,0,0,0,0,9,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166.179,7.55359,22,12,22,12,1,0,0,98.1075,31.604,1.43655,3,0.0240563,7.45472,1.71429,1.86121,15,41.8886,33.5,0.296714,14.6616,0.666436,21.8471,0.993048,22.2672,1.01215,27.72,1.26,16.4004,0.745472,54,186,88,6,282,27,812,1602,706,2444,12.1048,20.7123,201,3.04545,29.7095,21.3929,171.667,0,242,10.6964,2.32231,329,1156,11.4325,44.9381,497,151.333,151.378,174.175,150.793,149.093,149.119,237.371,2.3603,3.28749,3.28719,3.124,3.29104,3.30213,3.30196,3.64267,2.15685,4.08329,16.9997,35.049,33,2.75,8.97469,5.75322,4.69155,3.65274,2.85972,1.74069,0.747891,0.479435,0.31277,0.20293,0.142986,0.0916153,6.78022,3.70499,2.23762,1.3994,0.855097,0.476945,0.565018,0.308749,0.149175,0.0777442,0.0427549,0.0251024,8.97469,5.75322,4.69155,3.65274,2.85972,1.74069,0.926247,36.5823,2.34268,62.4929,28.2647,8.91062,3.99841,2.14934,2.96903,127,66,5.5,0.833333,5.5,23,126,26,0.549306,0.325089,0.173003,0.0772019,0.75,2,0.597494,1.9183,2.54595,5.85861,168.033,1177.58,3.25163,3.55496,1.95915,4.0708,2.51769,1.72406,21.8173,0.49351,0.714746,1.51063,1.43655,31.604,0.322136,3.02289,0.305619,2.58288,56.8233,0.579194,1.87655,0.549497,3.69785,81.3526,0.829219,0.761586,0.786702,4.06148,89.3526,0.910762,0.397949,0.864064,4.15239,91.3526,0.931148,0.30704,0.883405,4.15239,91.3526,0.931148,0.30704,0.883405,2.28664,1.79176,26.3002,26.3085,30.5036,42.2622,26.2016,25.8921,25.8967,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,51.8505,51.8691,61.3625,88.4674,51.6271,50.9258,50.9363,0,0,32.7564,0,0,0,0,0,0,0,0,0,32.7563,0,0,0,0,0,0,0,15,18,20,19,13,9,6,3,1,43.75,67.875,95.0625,73.5,70.0313,48.0938,22.7813,7.59375,128,483.188,3.7749,4.00491,23.3826,12.161,12.4122,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,27,60,137,309,709,1266,12,24,0,84,0,360,14.1952,18.8612,19.2578,17.4077,9.97434,5.97522,2.40581,0.413158,14.2761,19.0066,19.4097,16.1143,12.5468,10.0156,7.08821,2.76764,23.3303,37.1781,43.4764,39.9068,33.2793,25.3581,24.0247,13.3619,19.5414,25.7166,24.8572,18.3715,14.0368,11.9147,8.38335,3.22412,0.778874,0.740774,0.350119,0.0640288,0.208525,0.489404,0.704025,0,0.499156,0.185862,0.210576,0.372551,0.929627,1.89373,1.8457,0,0.695889,0.453264,0.449528,0.420182,1.05686,1.76712,2.12232,0,0.783242,0.839658,0.87623,1.14196,1.00441,1.10494,0.961517,0,0.109637,0.113796,0.175452,0.119892,0.1234,0.0669378,0.0826843,0,0.246459,0.410869,0.549177,0.911208,0.856526,1.01995,0.965573,0,0.366477,0.677509,0.852203,1.16779,1.2744,1.60073,2.23304,0,0.657093,0.695204,1.24775,1.27371,1.06517,0.447514,0.390653,0,2,1.55556,1,0.382222,0.208333,0.0604082,0.0277778,0,0,0,0.181818,0.141414,0.0909091,0.0347475,0.0189394,0.00549165,0.00252525,0,0,0,0.475845,8.02888,8.00605,8.00296,6.30754,6.16463,6.14638,6.10733,5.97897,20.8898,20.7481,20.728,20.6903,20.5858,20.4703,20.43,20.4111,3.51556,3.47266,3.46696,2.77482,2.63194,2.61438,2.57456,2.42999,1.23742,1.21942,1.18306,1.08291,0.968,0.646081,0.629372,0.4121,9.2477,8.76746,8.31149,8.07674,7.28645,6.97086,6.73113,5.34348,23.1419,22.1065,21.8398,21.6582,20.9079,19.6683,19.4088,19.1941,5.28376,4.82705,4.14401,4.07145,3.6651,3.09717,2.96733,1.65673,4.0121,3.16024,2.74711,2.48832,2.10987,1.39807,0.927327,0.917551,1,1,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.154271,0.5,1.78294,"118-61-6","ETHYL 2-HYDROXYBENZOATE","Ethyl salicylate","ethyl 2-hydroxybenzoate","CCOC(=O)c1ccccc1O",-1.0724,8365,"ethyl 2-hydroxybenzoate","2-hydroxybenzoic acid ethyl ester","ethyl 2-hydroxybenzoate","ethyl 2-hydroxybenzoate","ethyl 2-oxidanylbenzoate","2-hydroxybenzoic acid ethyl ester","InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-610H2H21H3","GYCKQBWUSACYIF-UHFFFAOYSA-N","C9H10O3",166.17,"CCOC(=O)C1=CC=CC=C1O","https://pubchem.ncbi.nlm.nih.gov/compound/8365","Validation"
"Row2485",0,0,0,0,3,0,0,0,0,0,0,14,6,1,0.0526316,2,12,27,9,0,0,0,0,14,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,223.234,8.58593,26,17,28,19,3,0,0,122.211,38.3791,1.47612,7,0.00189004,12.5423,1.92453,2.09129,31,67.2792,53.1765,0.224235,19.353,0.744348,25.5765,0.98371,26.2632,1.01012,32.384,1.24554,22.3139,0.858227,94,256,208,16,481,36.5,2027,3627,2055,6255,16.3318,28.3725,452,3.32353,55.6298,37.8992,303.181,29.2901,578,18.9496,1.3926,1528,9696,5.00032,43.6308,5407,343.369,343.386,352.61,342.954,342.608,342.17,375.615,1.82233,3.47294,3.47282,3.40544,3.47498,3.4786,3.47981,3.63983,1.80324,5.19796,24.0314,69.0756,43.6667,2.56863,11.9912,8.18154,7.57633,6.79352,5.83453,5.05256,0.705365,0.430607,0.270583,0.169838,0.106082,0.0682779,8.9353,5.26231,4.00885,2.94919,2.11702,1.51152,0.525606,0.276964,0.143173,0.0737298,0.0384912,0.0204259,11.9912,8.18154,7.57633,6.79352,5.83453,5.05256,0.830891,50.5326,2.82246,129.552,23.8354,9.9426,3.37274,1.33295,1.97258,224,103,6.05882,0.899654,8.16609,41,207,33,0.594678,0.368718,0.210334,0.122322,1,2,0.480878,2.13339,2.65587,6.91184,361.199,3124.15,3.85217,4.06429,1.65788,5.00273,2.62991,1.94394,19.7711,0.277781,0.399038,0.882692,1.47612,38.3791,0.314039,3.22432,0.285521,2.27911,59.257,0.484873,2.42132,0.440841,3.14635,81.8051,0.669373,1.55409,0.608587,3.87314,100.702,0.823995,0.827299,0.749168,4.16198,108.211,0.885444,0.538462,0.805036,4.31582,112.211,0.918175,0.384615,0.834794,2.5078,5.31812,41.4028,41.405,42.6199,45.509,41.3446,41.3077,41.2409,0.642857,0.641011,-0.333616,-3.53345,0.678626,0.729251,0.757096,82.1628,82.169,85.5733,94.5515,82.0106,81.8861,81.7246,0,0,69.6094,0,0,0,0,0,0,0,0,0,69.6094,0,0,0,84.6714,0,0,0,28,40,55,74,77,81,84,87,63,102,186.75,335.25,423,604.125,810,1192.22,1328.91,750,10738,14.3173,112.619,35.0174,17.0316,17.3963,0,11,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,47,115,287,713,1785,2983,17,38,0,150,0,734,20.6134,31.0102,36.0588,32.0933,23.3094,11.9692,5.86383,1.99157,21.1828,32.1263,37.0001,32.5399,24.0135,15.8931,9.82793,4.49541,28.7532,45.8139,60.8712,63.4276,51.1027,35.1678,25.5683,15.1994,33.4962,49.7036,54.2308,44.1936,32.5253,22.7671,13.9868,6.16963,0.551506,0.439678,0.261407,0.0146113,0.242825,0.383042,-0.409685,-1.68399,0.280423,0.356474,0.24981,0.248521,0.554734,1.08878,1.87666,3.0728,0.74675,0.728823,0.579166,0.485388,0.747935,1.26633,1.66764,2.08222,0.735635,0.774377,0.857979,0.971541,1.11826,1.09106,1.11084,1.45307,0.0920851,0.108726,0.145127,0.190397,0.142112,0.0973794,0.154105,0.291942,0.206822,0.230249,0.442816,0.641779,0.542233,0.402227,0.129867,0.0422915,0.62078,0.586943,0.757826,0.911425,1.05105,1.33457,1.0201,1.51381,0.549531,0.745792,0.990858,1.37053,1.19412,1.29552,2.76193,5.52387,3,2.44445,1.8125,1.62222,0.5,0.2,0.046875,0.0204082,0,0,0.1875,0.152778,0.113281,0.101389,0.03125,0.0125,0.00292969,0.00127551,0,0,0.602903,8.0232,8.0207,7.01262,6.33208,6.29564,6.18398,6.16936,6.148,20.916,20.8767,20.7697,20.7539,20.7279,20.7275,20.6239,20.5427,3.50534,3.50199,2.96203,2.7959,2.76183,2.64815,2.63545,2.618,1.232,1.21426,1.19939,1.0839,1.06348,0.414275,0.412711,-0.00789342,9.18785,8.87044,8.54646,8.35592,7.72332,7.35073,7.29074,7.22474,23.3915,23.0408,22.2891,22.2031,21.83,21.8042,21.1608,20.3492,5.44315,4.97416,4.75569,4.53625,3.91877,3.69474,3.66628,3.62675,4.24696,3.85592,3.20276,3.17682,2.66668,2.60674,2.26342,1.7431,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.307669,0.631579,2.46846,"117-79-3","2-AMINOANTHRAQUINONE","2-Aminoanthraquinone","2-aminoanthracene-9,10-dione","Nc1cc2c(cc1)C(=O)c1ccccc1C2=O",-10.301,8341,"2-aminoanthracene-910-dione","2-aminoanthracene-910-dione","2-aminoanthracene-910-dione","2-aminoanthracene-910-dione","2-azanylanthracene-910-dione","2-amino-910-anthraquinone","InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H15H2","XOGPDSATLSAZEK-UHFFFAOYSA-N","C14H9NO2",223.23,"C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N","https://pubchem.ncbi.nlm.nih.gov/compound/8341","Validation"
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"Row2624",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,10,0,0,0,0,9,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150.18,7.15141,21,11,21,11,1,0,0,92.2387,28.4901,1.35667,2,0.0294628,7.04925,1.78378,1.89808,12,37.1206,29.8182,0.32064,13.9468,0.664133,20.4902,0.975724,20.8502,0.992867,26.128,1.24419,15.7763,0.751253,48,154,70,5,213,24,673,1235,589,1739,11.2351,11.7898,164,2.98182,25.5929,18.8119,138.667,0,196.5,9.40595,2.38856,260,873,9.97222,38.4873,392,123.5,123.533,140.447,123.099,121.838,121.857,187.887,2.20502,3.30981,3.30954,3.16429,3.31297,3.32284,3.32269,3.64024,1.92306,4.02245,10.6229,33.088,27.3333,2.48485,8.10445,5.34254,4.16405,3.19858,2.39425,1.58378,0.736768,0.485685,0.320311,0.213239,0.14964,0.0989861,6.41035,3.56471,2.0865,1.28492,0.788663,0.458019,0.582759,0.324065,0.1605,0.0856616,0.0492915,0.0286262,8.10445,5.34254,4.16405,3.19858,2.39425,1.58378,0.972195,33.5408,2.30705,53.2341,22.4441,7.95859,3.88922,2.16887,2.81389,116,60,5.45455,0.859504,4.92562,21,97,22,0.533766,0.30661,0.161106,0.0772239,0.75,2,0.628988,1.93626,2.54549,5.58379,140.002,915.741,2.84535,3.42977,1.78993,4.00039,2.54783,1.65719,17.4395,0.433761,0.634999,1.2909,1.35667,28.4901,0.308873,3.03565,0.292143,2.16237,45.4097,0.492307,2.22995,0.465641,3.19615,67.1192,0.727669,1.19616,0.688254,3.55852,74.7289,0.810169,0.833799,0.766285,3.6897,77.4838,0.840036,0.702614,0.794534,3.6897,77.4838,0.840036,0.702614,0.794534,2.22158,1.79176,23.3794,23.386,26.7537,36.3081,23.3003,23.0517,23.0555,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,46.2588,46.2735,53.7442,75.478,46.0831,45.5312,45.5395,0,0,29.8897,0,0,0,0,0,0,0,0,0,29.8897,0,0,0,0,0,0,0,13,15,16,16,10,8,4,2,0,37.75,56.625,83.4375,56.8125,62.4375,25.3125,15.1875,0,106,387.063,3.65153,3.16911,21.5266,11.1732,11.421,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,52,115,253,562,1028,11,22,0,74,0,304,12.8353,16.281,15.2409,12.3662,8.29989,4.42665,1.99357,0.392029,13.6616,17.9288,17.4893,13.7979,10.9541,8.92171,6.10597,2.39653,21.5547,35.3117,39.7738,33.5857,27.0736,22.2118,20.0339,10.738,18.9756,24.5666,22.8019,16.0213,12.5631,10.9695,7.47298,2.82929,0.805325,0.831366,0.471457,0.0734159,0.235407,0.640112,0.640112,0,0.58878,0.247376,0.222361,0.460105,1.08053,1.59458,1.79449,0,0.712721,0.493387,0.432478,0.509216,1.11502,1.71741,1.87548,0,0.864149,0.905723,0.934453,1.06999,1.04551,1.00167,1.04604,0,0.0727614,0.0647813,0.0957862,0.11171,0.0958672,0.0619415,0.0825887,0,0.2449,0.404365,0.680273,0.97127,0.608585,0.661563,0.882084,0,0.291578,0.633191,0.905575,1.21616,0.975666,1.64854,2.19805,0,0.523352,0.48427,1.03717,1.42529,1.11325,0.381591,0.381591,0,1.5,1.11111,0.5625,0.191111,0.152778,0.0604082,0.0277778,0,0,0,0.15,0.111111,0.05625,0.0191111,0.0152778,0.00604082,0.00277778,0,0,0,0.360569,8.02876,8.003,6.30883,6.16491,6.148,6.10733,5.97945,5.88759,20.8894,20.748,20.7275,20.6903,20.5857,20.4703,20.4295,20.411,3.51545,3.467,2.77789,2.63252,2.618,2.57457,2.43093,2.3552,1.42485,1.232,1.21861,1.18306,1.07854,0.967998,0.629374,0.412101,9.2316,8.45541,8.28996,7.29874,7.22474,6.73667,5.37569,4.82242,23.1214,22.1042,21.8042,21.6579,20.8908,19.6679,19.3548,19.1875,5.22493,4.75658,4.07526,3.69474,3.65636,2.97771,1.69366,1.24526,3.96016,3.15996,2.60674,2.47544,2.08032,1.34136,0.877673,0.800538,1,1,0,0,0,0,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.789532,0.545455,2.35072,"93-89-0","ETHYL BENZOATE","Ethyl benzoate","ethyl benzoate","CCOC(=O)c1ccccc1",-0.5735,7165,"ethyl benzoate","benzoic acid ethyl ester","ethyl benzoate","ethyl benzoate","ethyl benzoate","benzoic acid ethyl ester","InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H2H21H3","MTZQAGJQAFMTAQ-UHFFFAOYSA-N","C9H10O2",150.17,"CCOC(=O)C1=CC=CC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/7165","Validation"
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"Row2710",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,6,0,0,0,0,3,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,199.99,13.3327,15,9,14,8,0,0,1,58.6034,30.3387,2.02258,3,0.144338,3.8712,1.36709,1.53746,12,26.342,19.1111,0.30429,10.0162,0.667749,16.0784,1.0719,16.4008,1.09339,19.792,1.31947,10.313,0.687531,38,151.067,62,4,187.13,22.25,310,813.993,208,1344.56,8.66621,28.2666,86,2.38889,18.75,14.1667,86,-8.79823,81.5,7.08333,1.45868,86,163,14.1667,36,86,65.5,65.3697,87.4632,69.9799,69.2268,69.0738,123.182,3.91921,3.91596,3.9185,3.37514,3.81539,3.83353,3.83942,4.59074,2.57176,3.05512,20.2454,37.6503,32.6481,3.62757,7.49156,4.0647,3.51584,3.0092,1.0665,0,0.832396,0.508087,0.319622,0.250767,0.213299,0,6.03631,2.87491,2.89368,1.56366,0.16044,0,0.670701,0.359363,0.263062,0.130305,0.0320879,0,6.99156,3.8147,3.01795,2.36697,1.0665,0,1.07809,34.9288,1.76631,36.9093,19.7744,8.97403,3.22042,1.98487,3.21113,48,30,3.33333,0.592593,3.45679,12,64,12,0.587037,0.38254,0.0984127,0,1,2,0.704428,1.39215,1.92873,5.04186,69.4344,433.6,2.50326,3.13789,1.53049,3.125,1.93766,1.53803,22.0585,1.03118,1.35052,3.79447,2.02258,30.3387,0.517696,1.88431,0.517695,2.84022,42.6034,0.726978,1.06667,0.726978,2.84022,42.6034,0.726978,1.06667,0.726978,2.84022,42.6034,0.726978,1.06667,0.726978,2.84022,42.6034,0.726978,1.06667,0.726978,2.84022,42.6034,0.726978,1.06667,0.726978,2.26382,0.00000000000000122125,15.2475,15.2262,20.2503,29.2668,16.1287,15.9463,15.9165,1.97143,1.98923,-0.489378,-4.71929,1.33458,1.46705,1.41612,29.0896,29.115,40.9899,63.253,30.9229,30.4255,30.4169,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,12,5,0,0,0,0,0,0,15,7,0,0,0,0,0,0,45,53,1.17778,0.0902038,16.261,9.54084,9.54084,0,6,0,0,0,0,0,0,20,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,19,42,96,216,491,881,9,16,0,60,0,280,16.1486,32.4621,49.7006,11.7214,0.698894,0.00704285,0,0,8.46958,12.8037,14.5418,8.20958,2.00327,0.123706,0,0,16.8706,27.3572,36.4735,35.3615,11.359,0.874641,0,0,9.97449,17.2607,19.3121,8.15552,1.74572,0.131611,0,0,0.171602,-0.08862,-0.152609,0.0147166,0,0,0,0,0.475218,0.301885,0.546996,0.563809,0,0,0,0,0.665859,0.798469,0.415532,0.141766,0,0,0,0,-0.0206312,0.0232079,0.144172,0.021136,0,0,0,0,0.908475,1.86357,2.10256,0.00125112,0,0,0,0,0.573139,0.553519,1.11271,0.233098,0,0,0,0,0.716578,1.02122,0.89714,0.518614,0,0,0,0,0.838624,2.04839,2.39827,0.0189187,0,0,0,0,3.5,2,0.625,0,0,0,0,0,0,0,0.4375,0.25,0.078125,0,0,0,0,0,0,0,0.765625,35.0004,8.05453,8.00711,8.00492,7.99913,6.95681,6.13228,5.99308,26.5238,20.7224,20.5805,20.4397,15.6559,14.7099,14.7086,14.7072,3.55278,3.47352,3.47086,3.45915,2.98861,2.85816,2.574,2.45714,1.21891,1.09077,0.946156,0.687686,0.635226,0.633271,0.528547,-0.10182,35.0346,9.44262,8.54401,8.41421,8,7.12606,5.66698,5.58579,26.6974,22.0367,20.7452,19.3631,16.7571,14.7102,14.5445,14.5351,5.26793,4.46225,4.08081,3.60773,3.46,2.50335,1.84919,1.55627,3.71362,2.48837,1.98117,1.8838,1.81704,0.675514,0.657945,0.580449,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,1.18018,0,-1.16182,"52-51-7","1,3-Propanediol, 2-bromo-2-nitro-","Bronopol","2-bromo-2-nitropropane-1,3-diol","[O-][N+](=O)C(Br)(CO)CO",-4.8996,2450,"2-bromo-2-nitro-propane-13-diol","2-bromo-2-nitropropane-13-diol","2-bromo-2-nitropropane-13-diol","2-bromo-2-nitropropane-13-diol","2-bromanyl-2-nitro-propane-13-diol","2-bromo-2-nitro-propane-13-diol","InChI=1S/C3H6BrNO4/c4-3(1-62-7)5(8)9/h6-7H1-2H2","LVDKZNITIUWNER-UHFFFAOYSA-N","C3H6BrNO4",199.99,"C(C(CO)([N+](=O)[O-])Br)O","https://pubchem.ncbi.nlm.nih.gov/compound/2450","Validation"
"Row6",0,0,0,0,2,0,0,0,0,0,0,12,2,5,0.294118,0,12,23,7,0,0,0,0,12,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,273.549,11.8934,23,16,24,17,2,0,3,104.042,36.616,1.592,5,0.00400938,11.0382,1.84615,1.9935,22,64.2359,56.375,0.276323,18.4494,0.802148,23.1804,1.00784,23.2348,1.01021,28.184,1.22539,25.2773,1.09901,80,180.815,142,11,302.959,34,1926,2798.81,1881,3751.32,16.1083,29.2404,451,3.75833,46.879,31.9992,351.833,18.5268,662.5,15.9996,2.9668,829,3912,11.4064,69.5362,1983,298.228,297.704,371.737,316.875,311.063,316.785,471.281,1.82684,2.81142,2.81303,2.66015,2.75296,2.76515,2.74628,2.9194,0.696481,2.49487,6.9001,60.5763,29.8704,1.8669,11.5436,7.6647,6.91093,5.52166,4.16513,3.34254,0.721475,0.450865,0.300475,0.197202,0.126216,0.0835634,10.3514,5.67447,4.3576,2.79973,1.8011,1.11719,0.646961,0.333793,0.189461,0.0999902,0.0545789,0.0279297,10.5436,7.08735,6.14437,4.85133,3.62957,2.91438,1.00138,56.331,2.82499,103.337,27.984,11.7366,5.05989,2.90073,3.71163,236,114,7.125,1.01563,8.70313,41,246,40,0.580729,0.33012,0.163642,0.0914615,0.8,2,0.5,2.22722,2.92393,6.68811,350.872,3016.34,2.875,3.97518,1.749,4.6688,2.8375,1.89256,22.9091,0.286919,0.434014,0.825794,1.592,36.616,0.351935,2.93156,0.324442,2.10324,48.3744,0.464951,2.42033,0.428629,2.8209,64.8807,0.623601,1.70266,0.574885,3.39313,78.0419,0.750101,1.13043,0.691502,3.654,84.0419,0.80777,0.869565,0.744666,3.654,84.0419,0.80777,0.869565,0.744666,2.33761,3.58352,38.2114,38.1386,47.7617,59.6644,40.8797,40.114,40.9533,2.19118,2.2329,-0.0327069,0.539841,0.837835,1.02698,0.635538,74.2316,74.0442,95.556,118.789,80.9217,79.201,81.271,0,0,85.947,0,0,0,0,0,0,0,0,0,85.947,0,0,0,0,0,0,0,23,28,33,40,33,30,34,28,20,72,117.75,198,182.25,207.563,324,410.063,444.234,334,3268.05,9.78457,33.0828,32.1525,16.0814,16.3314,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,0,0,0,17,40,91,213,491,1148,2016,16,34,0,126,0,562,24.1065,37.213,43.3191,36.3491,27.031,24.8401,17.8327,24.8737,19.1642,27.3284,28.4202,22.1508,19.2231,19.5613,14.6136,8.41421,25.332,39.664,51.4707,40.4536,30.1969,31.7652,29.0006,18.0419,33.6425,48.7272,50.5182,42.6803,35.3705,36.9097,27.3906,20.4238,0.210392,0.237943,0.0500969,0.565397,0.190953,0.410611,0.487959,2.13364,0.459458,0.433927,0.476827,0.09685,0.739939,1.19665,0.494879,0.343739,0.760828,0.669904,0.501807,0.536153,0.99719,1.23778,0.817888,0.738769,0.00840882,0.0517828,0.140184,0.367968,0.131054,0.0841722,0.0163954,2.20087,0.645348,0.897002,1.15658,1.09322,1.04003,1.28314,1.78912,1.31189,0.234287,0.419541,0.547735,0.438459,0.29479,0.0924219,0.150176,0.222607,0.63647,0.764917,0.6024,0.976032,0.716673,0.223587,0.500309,0.592162,0.497705,0.735737,1.34478,0.781562,0.961308,0.777695,1.011,0.808802,3.5,2,0.9375,1.03556,0.291667,0.200816,0.229167,0.037037,0.015625,0,0.233333,0.133333,0.0625,0.069037,0.0194444,0.0133878,0.0152778,0.00246914,0.00104167,0,0.549825,17.0031,17.0001,17.0001,8.01011,6.30656,6.29672,6.148,6.14773,22.4582,22.4547,22.4547,20.8868,20.8746,20.7275,20.7271,20.7255,3.48105,3.29897,3.29459,3.29389,2.76793,2.76101,2.618,2.61373,1.52268,1.24021,1.232,1.22922,1.22644,1.08723,1.08046,0.634964,17.0936,17.0924,17.0913,9.08112,8.42108,8.07527,7.22474,7.19908,23.4647,23.338,23.0033,22.6386,22.3712,21.8042,21.6704,21.5101,5.32869,5.06954,4.4726,4.28765,3.95557,3.69474,3.57279,3.00096,4.12832,3.98382,3.25176,3.17671,2.86789,2.60674,2.2681,1.97718,0,0,0,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.733952,0.705882,4.9905,"157683-72-2","2,4',6-Trichlorodiphenyl ether","2,4',6-Trichlorodiphenyl ether","1,3-dichloro-2-(4-chlorophenoxy)benzene","Clc1ccc(cc1)Oc1c(Cl)cccc1Cl",-3.6556,14896031,"13-dichloro-2-(4-chlorophenoxy)benzene","13-dichloro-2-(4-chlorophenoxy)benzene","13-dichloro-2-(4-chlorophenoxy)benzene","13-dichloro-2-(4-chlorophenoxy)benzene","13-bis(chloranyl)-2-(4-chloranylphenoxy)benzene","13-dichloro-2-(4-chlorophenoxy)benzene","InChI=1S/C12H7Cl3O/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h1-7H","ZMRFCSWFCKICQE-UHFFFAOYSA-N","C12H7Cl3O",273.5,"C1=CC(=C(C(=C1)Cl)OC2=CC=C(C=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/14896031","Blind"
"Row20",0,0,0,0,3,0,0,0,0,0,0,21,3,11,0.34375,2,18,45,17,0,0,0,0,22,3,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,403.4,8.58297,47,30,49,32,3,1,0,261.066,77.1068,1.64057,8,0.0000241127,21.2655,1.91489,2.03166,46,154.454,175.333,0.235203,33.8271,0.719726,46.9412,0.998748,48.2227,1.02601,59.24,1.26043,37.9765,0.808011,148,500,272,17,801,66.5,10974,20502,11102,37943,28.2881,286.679,2630,6.04598,116.143,67.5157,2254.83,126.4,5891.5,33.7579,5.19524,4560,33808,32.1686,268.848,18046,1902.79,1903.55,2292.46,1892.36,1865.46,1863.15,3281.15,1.56247,1.70646,1.70628,1.60439,1.71027,1.71452,1.71799,1.86142,2.24285,5.1267,35.6771,255.741,74.8333,2.49444,21.3467,14.6557,12.1294,10.2691,8.46829,6.86258,0.711557,0.457992,0.288795,0.186711,0.120976,0.0807362,16.2337,8.73489,5.76154,3.87171,2.5353,1.62497,0.541125,0.272965,0.137179,0.0703947,0.0362186,0.0191172,21.3467,14.6557,12.1294,10.2691,8.46829,6.86258,0.818896,93.729,4.05483,257.05,62.2591,21.0056,10.1743,5.22154,7.12391,698,336,11.2,1.73333,28.6222,126,1480,112,0.555476,0.338065,0.192634,0.106537,1,2,0.327126,2.88592,3.65538,8.52626,1590.09,22424.1,4.54839,4.88081,1.72549,6.11612,3.46872,2.21582,55.1709,0.214138,0.336561,0.58626,1.64057,77.1068,0.295354,3.91402,0.275532,2.50053,117.525,0.450174,3.05406,0.419961,4.10695,193.027,0.739379,1.44764,0.689757,4.63715,217.946,0.834833,0.917434,0.778804,5.05438,237.556,0.909947,0.500208,0.848877,5.13949,241.556,0.925269,0.415102,0.863171,2.38521,5.37528,131.19,131.242,157.958,226.477,130.487,128.626,128.493,1.67857,1.67376,-0.882428,-6.76181,1.77716,1.90163,1.98557,261.186,261.294,316.798,459.715,259.748,255.888,255.645,0,0,250.28,0,0,0,0,0,0,0,0,0,250.28,0,0,0,0,0,0,0,42,55,70,85,82,88,97,102,108,138.75,236.875,388.438,436.438,619.313,894.375,1214.16,1717.88,1681,96470.8,57.3889,1068.8,60.849,30.0333,30.197,14,107,0,0,0,0,0,0,54,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,74,171,404,949,2255,3915,30,64,0,232,0,1030,37.2457,50.3427,55.7604,58.0269,59.4966,55.244,47.4945,38.8814,34.2022,46.594,52.1803,52.6001,55.6516,57.3091,51.2194,40.5133,52.4372,83.2651,93.7595,103.826,103.817,117.752,115.734,99.7175,50.0698,67.6523,73.513,72.8506,78.3016,78.6727,69.1825,54.3031,0.273342,0.509517,0.139684,0.225364,0.0800037,0.0574746,0.0441507,0.0689028,0.271925,0.20262,0.166736,0.214666,0.408397,0.752964,0.341477,0.357284,0.441636,0.478388,0.383322,0.458585,0.531372,0.752735,0.486355,0.409169,0.815157,0.839566,0.850797,0.951752,0.972723,0.932882,0.937665,0.953433,0.11918,0.111432,0.164557,0.119913,0.0931512,0.113771,0.129154,0.144007,0.516663,0.387537,0.593686,0.55419,0.800954,0.672979,0.65607,0.793449,0.576214,0.583694,0.756901,0.843193,1.02586,0.776932,0.847258,0.917087,1.14733,0.80068,1.26324,1.16992,1.41766,1.52073,1.60074,1.53466,5,2.88889,2,1.58667,0.743056,0.647347,0.369792,0.271101,0.195625,0.156923,0.172414,0.0996169,0.0689655,0.0547126,0.0256226,0.0223223,0.0127514,0.00934831,0.00674569,0.00541113,0.47791,8.02961,8.01256,8.00947,8.00886,8.0037,7.08934,7.06524,7.02052,20.9035,20.8856,20.8143,20.795,20.7492,20.7279,20.7279,20.7145,3.5165,3.48468,3.48043,3.47926,3.46838,3.09035,3.05169,2.97155,0.636178,0.636059,0.62626,0.622478,0.412059,-0.0160589,-0.0458709,-0.0832717,9.29121,9.23177,9.0504,8.82807,8.71344,8.48144,8.2766,8.24422,23.213,23.1453,22.5529,22.527,22.1125,21.8475,21.8378,21.6891,5.40706,5.29326,5.15764,4.97654,4.6267,4.58388,4.47008,4.23703,4.08093,4.00144,3.66972,3.51078,2.97445,2.86561,2.74347,2.70606,2,0,0,0,0,0,0,10,6,0,1,2,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,10,2,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,2,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5.49185,-0.726331,0.5625,1.66026,"131860-33-8","Azoxystrobin","Azoxystrobin","methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate","COC(=O)/C(=C/OC)/c1ccccc1Oc1cc([n]c[n]1)Oc1ccccc1C#N",-12.0835,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Blind"
"Row24",0,0,0,1,1,0,0,0,0,0,0,14,2,11,0.44,3,11,33.5,23,0,0,0,0,16,4,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,351.452,7.47771,47,24,48,25,2,0,0,261.066,80.2689,1.70785,10,0.000545607,15.0272,1.66474,1.87037,41,112.541,111,0.23534,30.4529,0.647933,46.0431,0.979641,46.8907,0.997674,58.6,1.24681,31.8355,0.677352,124,355.444,270,17,695.444,53,5376,8893.11,5142,13423,22.9917,2637.71,1332,4.82609,87.0958,53.6211,1125.8,39.9181,2442.5,26.8105,3.85048,1966,9784,30.5761,195.662,4902,835.039,835.149,1151.7,1006.07,989.837,1002.47,1089.08,2.05249,2.3767,2.37651,2.08869,2.24484,2.26185,2.24905,2.61505,6.0379,6.00321,38.0289,139.224,60.6574,2.52739,18.0686,11.2168,10.584,8.69481,7.54526,4.01245,0.752856,0.448671,0.286055,0.177445,0.121698,0.064717,15.3456,9.18166,7.37266,5.5958,4.2333,2.0706,0.639402,0.367266,0.199261,0.1142,0.068279,0.0333968,17.9019,10.691,9.72973,7.78063,6.61682,3.31223,1.1018,78.777,3.29661,193.056,63.4099,18.1867,6.76067,3.38167,5.12309,448,223,9.29167,1.45833,19.1667,79,768,76,0.596081,0.369678,0.194374,0.0784931,1,2,0.38208,2.66251,3.32085,7.87919,916.554,10495.1,3.77205,4.55551,2.15244,5.36199,3.15633,2.11226,46.3798,0.299017,0.456659,0.857416,1.70785,80.2689,0.307466,3.84674,0.293436,2.60274,122.329,0.468576,2.95184,0.447193,3.78101,177.707,0.6807,1.77358,0.649638,4.1495,195.027,0.74704,1.40509,0.712951,4.1495,195.027,0.74704,1.40509,0.712951,4.32535,203.291,0.778698,1.22924,0.743164,2.49782,3.4012,74.1505,74.1611,100.44,95.5985,87.6774,86.3994,87.2989,1.94643,1.94308,-0.686805,-5.70973,1.43253,1.5578,1.57522,147.27,147.295,201.568,197.447,173.922,171.241,173.023,0,55.5641,75.3267,0,0,0,0,0,0,0,0,55.5641,75.3267,0,0,0,0,0,0,0,37,49,62,62,72,66,70,60,58,116.125,200.688,273.188,410.063,418.5,537.188,579.656,750.094,711,5874.19,8.26187,58.2174,47.1638,24.0733,24.2503,7,39,8,0,0,0,0,0,12,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,62,148,369,892,2235,3755,24,50,0,198,10,944,37.416,52.5873,62.0975,60.9341,47.4381,40.4112,31.2392,28.6003,30.4285,44.9028,52.9424,57.6794,54.2289,42.6897,33.8987,30.5274,50.1531,89.7656,106.569,125.195,142.79,125.591,79.5389,75.4049,47.9888,69.9374,82.1244,81.6464,69.5187,60.2897,49.0626,39.8849,0.175596,0.197518,0.311301,0.098547,-0.24638,0.0959752,0.123644,-0.0391152,0.234964,0.215203,0.199942,0.623422,0.156399,0.333244,0.0972644,0.320031,0.459343,0.440581,0.483974,0.630142,0.344725,0.503936,0.392189,0.411126,0.81937,0.7257,0.855265,0.735738,0.799327,0.791518,0.803093,0.686528,0.807224,0.620714,0.758956,0.320816,0.490708,0.393228,0.489402,0.0452336,0.443572,0.443842,0.561424,0.807277,0.905763,0.798988,0.976397,1.56109,0.690504,0.726738,1.02532,0.908539,1.19129,1.15903,1.46941,1.87679,2.70226,1.98761,2.13992,1.21278,2.7607,1.62994,1.84106,0.803999,7,4.22222,3.40278,1.73944,0.903056,0.699048,0.405364,0.249189,0.17125,0.0742781,0.304348,0.183575,0.147947,0.075628,0.0392633,0.0303934,0.0176245,0.0108343,0.00744565,0.00322948,0.820288,16.013,8.02217,7.999,7.98994,7.17974,7.03602,7.0288,6.88005,24.4433,20.9034,20.7631,20.7625,20.6937,20.6875,20.5961,20.5882,3.56149,3.50443,3.459,3.13932,2.99192,2.98449,2.85018,2.80015,0.954,0.459,0.434149,0.416277,0.13203,-0.0249492,-0.0335512,-0.166863,16.6553,9.36246,8.82267,8.63546,8.13064,8,7.71392,7.64595,25.2864,23.1701,22.1606,22.1113,21.8094,21.5795,21.4493,21.0876,5.68573,5.33313,5.00758,4.76845,4.15886,4.05114,4.01929,3.62925,5.22678,3.93368,3.30764,2.90762,2.88933,2.76745,2.30163,2.064,5,2,0,0,0,0,0,3,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,5,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4,3,2,0,0,0,0,0,1,3,1,2,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5.06609,-0.658212,0.44,0.921401,"125306-83-4","Cafenstrole","Cafenstrole","N,N-diethyl-3-(mesitylsulfonyl)-1H-1,2,4-triazole-1-carboxamide","Cc1cc(C)c(c(C)c1)S(=O)(=O)c1[n][n](c[n]1)C(=O)N(CC)CC",-10.6498,195429,"NN-diethyl-3-(246-trimethylphenyl)sulfonyl-124-triazole-1-carboxamide","NN-diethyl-3-(246-trimethylphenyl)sulfonyl-124-triazole-1-carboxamide","<I>N</I><I>N</I>-diethyl-3-(246-trimethylphenyl)sulfonyl-124-triazole-1-carboxamide","NN-diethyl-3-(246-trimethylphenyl)sulfonyl-124-triazole-1-carboxamide","NN-diethyl-3-(246-trimethylphenyl)sulfonyl-124-triazole-1-carboxamide","NN-diethyl-3-mesitylsulfonyl-124-triazole-1-carboxamide","InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(2223)14-12(4)8-11(3)9-13(14)5/h8-10H6-7H21-5H3","HFEJHAAIJZXXRE-UHFFFAOYSA-N","C16H22N4O3S",350.4,"CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/195429","Blind"
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"Row51",0,0,0,0,3,0,0,0,0,0,0,12,6,2,0.111111,0,12,24,6,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,341.989,15.545,22,16,24,18,3,0,2,98.1075,35.5782,1.61719,6,0.00231481,12.1369,2,2.13518,25,62.8381,51.625,0.252144,18.1174,0.823519,22.0941,1.00428,22.5425,1.02466,27.376,1.24436,24.6748,1.12158,88,222.134,180,15,432.259,33.5,1880,2844.95,1934,4072.02,15.7429,15.7162,413,3.44167,49.5321,34.3405,268.376,27.4562,561,17.1702,1.69173,1345,8448,3.77751,39.4121,4870,272.221,271.702,340.688,291.126,286.861,289.174,446.569,1.66718,3.29019,3.29149,3.09584,3.23634,3.24781,3.24038,3.51611,0.830588,2.38889,10.4123,59.9132,31.1296,1.9456,11.121,7.72035,7.34817,6.01508,5.09854,4.59669,0.69506,0.428908,0.282622,0.176914,0.110838,0.0718232,11.2085,6.25653,5.21759,3.23785,2.20905,1.63359,0.700532,0.347585,0.200677,0.0952309,0.0480229,0.0255248,10.121,7.143,6.53167,5.4907,4.62912,4.09394,1.04275,64.6982,2.84558,114.898,28.9804,10.4768,3.96561,1.97041,2.5967,226,103,6.4375,1.0625,8.03125,41,170,30,0.592857,0.335803,0.183694,0.115023,1,2,0.5,2.20282,2.78012,6.69868,333.615,2766.56,2.78064,3.97552,1.81128,4.65631,2.75274,1.89653,19.3432,0.269463,0.397793,0.8086,1.61719,35.5782,0.362645,2.84224,0.329575,2.16264,47.5782,0.48496,2.29679,0.440736,2.84535,62.5977,0.638052,1.61408,0.579868,3.27761,72.1075,0.734985,1.18182,0.667961,3.36852,74.1075,0.75537,1.09091,0.686488,3.55034,78.1075,0.796142,0.909091,0.723542,2.43844,5.31812,34.6924,34.6155,43.7291,56.3629,37.6191,37.07,37.44,2.15714,2.1979,-0.0746801,-0.868923,0.794469,0.903335,0.746611,68.8411,68.8274,87.5328,113.595,74.8134,73.6458,74.542,0,0,66.4891,0,0,0,0,0,0,0,0,0,66.489,0,0,0,78.6928,0,0,0,26,34,46,64,66,72,83,82,62,82.5,147.75,271.875,326.25,457.313,740.813,1037.81,1169.44,676,8054.03,11.9142,83.1908,33.2115,16.0312,16.3824,0,0,0,0,0,0,0,0,3,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,18,44,104,254,610,1490,2536,16,36,0,140,0,660,31.1366,52.2732,54.7419,48.9964,42.1045,33.631,30.4259,58.8657,19.547,29.094,30.6711,23.4587,18.6873,15.623,11.3701,6.21948,25.6113,41.2227,52.6575,42.5608,29.4758,23.7655,20.0154,10.5688,33.6706,50.4705,52.7638,39.3919,33.1894,30.7525,24.4373,18.767,0.083412,0.0867172,0.107769,-0.149938,-0.132789,0.333578,0.506085,2.80177,0.221351,0.379876,0.466556,0.370056,0.708675,0.815783,0.109539,0.326537,0.557523,0.558937,0.421568,0.417874,0.796073,1.18082,0.969047,1.62922,-0.0372403,-0.0387558,-0.0513951,-0.0328482,-0.0421725,-0.139337,-0.242309,2.42339,0.645324,0.865873,0.913192,1.21154,1.55308,2.2718,3.78634,3.72975,0.372992,0.514712,0.636806,0.639838,0.427343,0.191251,0.318752,0.0119778,0.871167,0.855931,0.686473,0.711184,0.531015,0.59199,0.98665,0.735364,0.565917,0.783578,0.814921,1.41188,1.61203,1.46823,2.44705,2.44705,4,1.77778,0.875,1.27111,0.277778,0.280816,0.125,0.0408163,0,0,0.266667,0.118519,0.0583333,0.0847408,0.0185185,0.0187211,0.00833333,0.00272109,0,0,0.576553,35.0014,34.9994,8.01208,8.00813,6.30475,6.29693,6.148,6.14786,26.5249,26.5228,20.8893,20.8762,20.7287,20.7278,20.7275,20.7268,3.48553,3.47629,2.99123,2.98709,2.75877,2.75801,2.618,2.61296,1.24815,1.23659,1.232,1.22977,1.09447,1.08195,0.641435,0.628744,35.0346,35.0346,9.31774,8.62823,8.44331,7.97386,7.22474,7.21277,26.7001,26.7001,23.0821,22.9867,21.8932,21.822,21.8042,21.7354,5.44856,5.01841,4.52065,4.39167,4.00708,3.69474,3.44747,2.91646,4.19768,4.06692,3.56769,3.31051,2.8376,2.60674,2.4537,2.23157,0,0,0,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.733952,0.666667,3.98571,"105836-96-2","2,8-DIBROMODIBENZO-P-DIOXIN","2,8-Dibromooxanthrene","2,8-dibromooxanthrene","Brc1cc2Oc3cc(Br)ccc3Oc2cc1",-5.8928,60027,"28-dibromodibenzo-p-dioxin","28-dibromodibenzo-p-dioxin","28-dibromodibenzo-p-dioxin","28-dibromodibenzo-p-dioxin","28-bis(bromanyl)dibenzo-p-dioxin","28-dibromodibenzo-p-dioxin","InChI=1S/C12H6Br2O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H","DSECKYFAHOXKDM-UHFFFAOYSA-N","C12H6Br2O2",341.98,"C1=CC2=C(C=C1Br)OC3=C(O2)C=CC(=C3)Br","https://pubchem.ncbi.nlm.nih.gov/compound/60027","Blind"
"Row65",0,0,0,0,2,0,0,0,0,0,0,7,3,5,0.294118,1,6,21,11,0,0,0,0,11,1,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,260.123,9.63417,27,16,28,17,2,0,2,128.382,48.2745,1.78794,6,0.00462963,10.7506,1.77778,1.95797,26,62.2338,49.75,0.236584,19.2382,0.712526,27.0549,1.00203,27.2996,1.0111,33.536,1.24207,22.4906,0.832985,82,205.21,166,12,360,35.1667,1680,2646.77,1587,3664.65,15.536,74.4849,398,3.31667,49.0024,33.4,312.814,16.4721,502.5,16.7,1.98775,968,4906,11.23,57.0622,2220,306.932,306.602,371.172,317.325,315.234,315.232,382.801,2.1108,3.10142,3.10224,2.88128,3.07104,3.08011,3.07743,3.23983,1.36547,5.22318,14.7967,123.149,34.358,2.14738,11.7067,7.60906,6.94351,5.77081,4.54545,3.8085,0.731671,0.447592,0.289313,0.180338,0.110865,0.0746766,10.2027,5.81327,4.73295,2.84307,1.95193,1.46238,0.637669,0.341957,0.197206,0.0888459,0.0476081,0.0286741,11.0401,7.22416,6.40054,5.42029,4.3973,3.58691,1.02587,53.9908,2.67378,109.604,39.7353,11.8628,4.71562,2.25435,3.49629,183,90,5.625,0.796875,7.53125,34,252,30,0.587574,0.354924,0.190108,0.108503,0.75,2,0.5,1.88286,2.5984,6.73939,311.808,2682.28,3.5,3.97552,1.88024,4.42321,2.55777,1.91222,22.6031,0.345103,0.495001,1.1008,1.78794,48.2745,0.376022,2.96694,0.357589,2.72494,73.5733,0.573081,2.02995,0.544988,4.06026,109.627,0.853913,0.694625,0.812052,4.35656,117.627,0.916227,0.398329,0.871312,4.43063,119.627,0.931806,0.324255,0.886126,4.43063,119.627,0.931806,0.324255,0.886126,2.43997,3.55535,39.388,39.339,47.8108,49.4063,41.0023,40.6979,40.8119,1.93697,1.96343,-0.276474,-1.75356,1.0647,1.22315,0.990312,78.0623,77.9369,96.6743,104.013,82.1785,81.444,81.9105,0,0,57.0133,0,0,0,0,0,0,0,0,0,57.0133,0,0,0,52.2663,0,0,0,24,32,41,51,45,43,41,34,17,58.75,93.875,149.063,146.75,178.906,211.781,204.375,119.813,384,1430.72,3.72583,11.8023,32.0536,16.0655,16.3855,0,3,0,0,0,6,0,0,5,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,41,97,236,570,1390,2367,16,34,0,130,0,610,23.321,40.5156,41.7968,35.9019,40.2285,27.9262,7.58695,0.523588,19.4689,29.2216,32.4341,32.8827,31.9944,22.1826,7.43891,1.26218,29.7045,53.2909,66.5009,66.4245,68.0465,61.2197,24.166,5.9824,27.8925,45.6809,44.4755,44.6761,47.537,36.9963,13.0243,2.10509,0.0997573,0.399738,-0.267079,0.195276,0.515936,0.553528,1.63149,0,0.447684,0.346971,0.2344,0.643883,0.687916,0.532688,0.258102,0,0.634855,0.480522,0.458909,0.785676,0.908958,0.689045,0.670318,0,0.219217,0.463759,0.340457,0.265935,0.537,0.826593,0.890371,0,0.51734,0.402294,0.561135,0.788182,1.70235,2.56688,4.17868,0,0.362404,0.564708,0.71592,0.695072,0.618386,0.36423,0.153256,0,0.506194,0.719154,1.09879,1.05094,1.15221,0.464574,0.292602,0,1.06895,0.860059,1.80523,0.899307,1.20683,2.07677,1.62933,0,3,2.22222,1.375,1.26667,0.493056,0.242449,0.0555556,0,0,0,0.2,0.148148,0.0916667,0.0844444,0.0328704,0.0161633,0.0037037,0,0,0,0.576997,17.0032,16.999,8.02214,8.00993,7.02962,6.29953,6.14845,6.14693,22.4632,22.4483,20.8834,20.7307,20.7279,20.7278,20.6776,20.5794,3.50424,3.48043,3.31012,3.279,2.99161,2.76348,2.61841,2.61572,1.21999,1.09085,1.07222,1.02284,0.927315,0.62578,0.414706,-0.023174,17.1804,17,9.17626,8.90696,8.28898,8.03673,7.29858,7.11079,23.3155,23.0801,22.4493,22.146,21.8493,21.8351,21.3941,20.6645,5.33891,4.96341,4.47675,4.27094,4.02986,3.76093,3.45942,3.28,3.97581,3.54221,3.00811,2.74958,2.55753,2.45775,2.315,1.72645,1,0,1,0,1,1,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,0,2,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.39232,-0.672789,0.352941,2.13265,"98730-04-2","BENOXACOR","Benoxacor","2,2-dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanone","CC1COc2ccccc2N1C(=O)C(Cl)Cl",-5.3536,62306,"22-dichloro-1-(3-methyl-23-dihydro-14-benzoxazin-4-yl)ethanone","22-dichloro-1-(3-methyl-23-dihydro-14-benzoxazin-4-yl)ethanone","22-dichloro-1-(3-methyl-23-dihydro-14-benzoxazin-4-yl)ethanone","22-dichloro-1-(3-methyl-23-dihydro-14-benzoxazin-4-yl)ethanone","22-bis(chloranyl)-1-(3-methyl-23-dihydro-14-benzoxazin-4-yl)ethanone","22-dichloro-1-(3-methyl-23-dihydro-14-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/h2-5710H6H21H3","PFJJMJDEVDLPNE-UHFFFAOYSA-N","C11H11Cl2NO2",260.11,"CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/62306","Blind"
"Row106",0,0,0,1,2,0,0,0,0,0,0,17,4,6,0.26087,1,16,32,15,0,0,0,0,16,2,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,299.375,8.31598,36,21,38,23,3,0,0,186.117,59.5139,1.65316,6,0.000409205,15.6026,2,2.10219,29,96.2247,99.3333,0.281577,25.4084,0.705788,35.1412,0.976144,35.8623,0.996176,44.656,1.24044,29.5019,0.819497,108,288.063,196,15,464.25,45,4601,7309.06,4828,11760.5,21.1493,23.4094,1043,4.96667,68.7379,44.346,866.89,68.4991,2009,22.173,4.7327,1860,11337,16.9519,125.797,6232,735.634,735.882,922.882,768.32,759.388,757.726,1099.23,1.39709,2.15893,2.15879,1.99915,2.10774,2.11626,2.1128,2.27327,2.14662,5.14525,17.9058,68.3102,45.8889,2.18519,14.6565,10.2372,8.95389,7.65989,5.97934,4.62904,0.697928,0.445095,0.288835,0.191497,0.122027,0.0826615,13.1142,8.13015,6.46069,4.96083,3.51721,2.26371,0.624485,0.353485,0.208409,0.124021,0.0717798,0.0404233,14.4208,9.96502,8.50808,7.14511,5.43172,4.13959,1.06045,68.0214,3.46844,154.189,48.0997,13.8971,6.14367,3.16467,4.06567,435,200,9.52381,1.45125,15.2381,74,532,60,0.573923,0.337061,0.176135,0.0905299,1,2,0.418316,2.70138,3.39497,7.45385,712.943,7774.36,3.72565,4.36883,1.5645,5.32447,3.27067,2.03034,28.1711,0.187208,0.297271,0.500933,1.65316,59.5139,0.319766,3.51676,0.297621,2.57432,92.6754,0.497941,2.59561,0.463457,3.81176,137.223,0.737296,1.35816,0.686237,4.34008,156.243,0.839487,0.829842,0.781351,4.68354,168.608,0.905921,0.486383,0.843184,4.68354,168.608,0.905921,0.486383,0.843184,2.38554,5.15906,71.9984,72.022,89.7317,106.374,75.0589,74.217,74.0614,1.41071,1.40888,-0.374835,-2.53075,0.851438,0.957676,0.918174,143.385,143.436,179.838,216.5,149.266,147.476,147.205,0,37.3819,110.017,0,0,0,0,0,0,0,0,37.3819,110.017,0,0,82.3027,0,0,0,0,31,40,49,56,51,55,59,50,52,105.625,187.438,296.938,327.797,458.93,633.762,423.352,544.852,745,13269.7,17.8117,141.222,42.9999,21.0501,21.2467,5,8,5,0,0,0,0,0,3,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,54,125,294,688,1622,2827,21,46,0,170,10,754,29.5648,44.001,41.0407,33.7974,30.9246,26.3,24.637,23.913,26.6499,37.9606,39.7483,36.2026,30.6556,26.4016,24.9934,23.8251,39.3877,65.0178,77.2916,76.4341,75.7197,59.5082,53.0305,48.177,44.1559,61.9864,61.1511,53.1662,41.0074,37.4077,39.978,38.9137,0.282581,0.168228,0.260626,0.094415,-0.0872158,0.0566472,0.200861,0.2462,0.321126,0.273837,0.672354,0.554012,0.634472,0.544963,0.214541,0.507743,0.556719,0.528152,0.767631,0.628322,0.597697,0.636339,0.473959,0.688897,0.532217,0.701466,0.683487,0.627942,0.778801,0.689158,0.643741,0.64597,0.632571,0.774234,0.658867,0.631665,0.560624,0.723403,0.774363,0.759969,0.457043,0.597261,0.541904,0.735935,0.67597,0.58825,0.724104,0.554178,0.6903,0.927242,0.875656,1.06972,0.795205,0.881094,1.12687,0.803845,1.19218,1.71428,1.25718,1.35268,1.75667,1.66737,1.57778,1.5246,3.5,2.22222,1.47917,0.813333,0.340556,0.348707,0.209219,0.165549,0.100633,0.0187797,0.175,0.111111,0.0739583,0.0406667,0.0170278,0.0174354,0.010461,0.00827743,0.00503164,0.000938986,0.459908,16.0045,8.02227,8.0098,7.04414,7.03115,6.30488,6.29351,6.148,24.4407,20.8888,20.8765,20.7287,20.7282,20.7275,20.7258,20.6851,3.50453,3.48031,3.02847,2.99365,2.80644,2.76536,2.73138,2.618,1.08583,1.08376,1.07335,1.06179,0.627811,0.41466,-0.0248518,-0.0314225,16.3003,9.13106,8.87026,8.59983,8.52883,7.91067,7.90061,7.22474,25.1718,23.0563,22.9593,21.9592,21.8795,21.8042,21.8034,21.6919,5.46796,5.1855,4.86846,4.62679,4.12103,4.00946,3.98846,3.69474,4.5409,3.89785,3.5779,3.17282,2.8017,2.69735,2.60674,2.47449,1,1,0,0,0,0,0,9,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,10,0,2,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,5,-0.750438,0.695652,3.23216,"73250-68-7","MEFENACET","Mefenacet","2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide","CN(C(=O)COc1[n]c2ccccc2[s]1)c1ccccc1",-8.3188,91716,"2-(13-benzothiazol-2-yloxy)-N-methyl-N-phenyl-acetamide","2-(13-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide","2-(13-benzothiazol-2-yloxy)-<I>N</I>-methyl-<I>N</I>-phenylacetamide","2-(13-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide","2-(13-benzothiazol-2-yloxy)-N-methyl-N-phenyl-ethanamide","2-(13-benzothiazol-2-yloxy)-N-methyl-N-phenyl-acetamide","InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H11H21H3","XIGAUIHYSDTJHW-UHFFFAOYSA-N","C16H14N2O2S",298.4,"CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2","https://pubchem.ncbi.nlm.nih.gov/compound/91716","Blind"
"Row116",0,0,0,0,2,0,0,0,0,0,0,13,2,13,0.5,1,12,33,13,0,0,0,0,16,1,4,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.736,9.88778,38,25,39,26,2,0,4,199.421,74.5606,1.96212,9,0.000334115,16.0081,1.71429,1.89709,37,123.292,141.6,0.284058,27.22,0.716317,39.749,1.04603,40.8097,1.07394,47.6,1.25263,29.6175,0.779407,126,493.605,236,16,799.653,59.3333,7180,15175.3,6994,30059.2,24.7339,2449.02,1770,5.9,86.771,53.171,1415.67,48.2271,4073.5,26.5855,4.84954,2362,12749,30.2606,226.889,6595,1262.72,1260.47,1577,1263.54,1244.83,1242.76,2385.38,1.71697,1.67939,1.68119,1.55581,1.67395,1.67992,1.67977,1.90498,5.6766,4.64809,47.936,196.892,74.429,2.97716,18.6125,11.7017,11.3343,8.49459,5.88709,4.77489,0.744501,0.450066,0.306333,0.197549,0.122648,0.0795816,13.8894,7.33369,5.27263,3.28976,1.9765,1.22077,0.555578,0.282065,0.142504,0.076506,0.041177,0.0203461,18.2792,11.5093,11.0871,8.25889,5.69133,4.52153,0.846195,79.4156,3.60903,189.433,62.0385,19.352,7.93719,5.24813,6.14403,592,293,11.72,1.9936,25.92,105,915,100,0.59519,0.330718,0.144297,0.0795587,0.875,2,0.371508,2.97288,3.70057,7.94338,1110.17,14059.8,4.13366,4.61276,1.95741,5.27288,3.4816,2.11457,48.1037,0.227347,0.366084,0.596787,1.96212,74.5606,0.373885,3.28581,0.355228,2.86279,108.786,0.54551,2.38513,0.518288,4.30387,163.547,0.820108,0.944061,0.779183,4.34623,165.157,0.828179,0.901702,0.786852,4.55675,173.157,0.868296,0.691175,0.824966,4.26083,161.911,0.811907,0.987099,0.771391,2.37929,3.58352,105.377,105.164,131.919,202.278,105.356,103.79,103.598,2.78992,2.9041,-1.01128,-12.6096,2.467,2.65815,2.61586,208.017,207.477,264.985,417.732,208.308,204.981,204.658,0,0,159.97,0,0,0,0,0,0,0,0,0,159.97,0,0,0,0,0,0,0,37,43,48,60,59,64,67,66,66,93.5,145.25,253,279.75,371.531,503.719,664.875,869.906,823,8271.96,10.051,83.9906,49.4745,25.0566,25.2004,0,27,0,0,12,3,0,0,27,0,0,135,33,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,26,63,143,341,788,1871,3257,25,52,0,200,0,910,33.4444,53.7324,55.9026,47.561,52.4315,36.6546,27.7975,29.4656,27.1224,38.0193,40.9567,38.5914,37.5199,33.4654,26.7939,22.1356,43.4251,76.1379,85.4216,88.2939,76.9075,78.1735,61.1751,52.9998,37.0625,51.105,53.4253,49.8147,51.1499,46.6782,34.9403,25.2725,0.275655,0.360455,-0.0761395,0.416548,0.0462474,0.489495,0.239202,-0.174843,0.190783,0.145712,0.384369,0.536449,0.35553,0.465214,0.299817,0.17931,0.450513,0.385484,0.348884,0.707376,0.601266,0.69837,0.554694,0.224985,0.273046,0.449636,0.502587,0.406952,0.814004,0.471326,0.32229,0.542343,0.467472,0.542413,0.689603,0.939333,1.03084,0.705491,0.621491,0.504951,0.487678,0.582197,0.94773,0.450584,0.539065,0.504666,0.595644,0.940309,0.638766,0.77671,0.811702,0.667467,0.685007,0.691207,0.948588,0.925681,0.896511,0.882812,1.61807,1.10228,1.93366,0.772365,0.981004,1.55145,7.5,3.55556,1.5625,1.67556,0.763889,0.46449,0.460069,0.217939,0.2,0.181614,0.3125,0.148148,0.0651042,0.0698148,0.0318287,0.0193537,0.0191696,0.00908079,0.00833333,0.00756726,0.690901,17.0011,9.0141,8.999,8.999,8.02948,8.01097,8.00885,8.00371,22.4559,20.8844,20.8515,20.7402,20.7316,20.7284,20.7275,20.5855,3.94683,3.919,3.919,3.51654,3.48215,3.4791,3.4684,3.29582,0.636195,0.628213,0.623016,0.411778,0.295,0.295,0.252753,-0.0313103,17.0924,9.85418,9.25816,9.15607,9,9,8.90687,8.51194,23.2855,23.0716,22.6133,22.1899,21.9026,21.8042,21.6895,20.9912,5.41892,5.25068,5.12797,4.98484,4.56447,4.15797,4.10431,3.92,4.01801,3.92099,3.31176,3.24246,2.93261,2.60674,2.53392,2.20785,2,0,1,1,0,0,0,6,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,7,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1,4,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,-0.632296,0.461538,3.79363,"69806-40-2","HALOXYFOP-METHYL","Haloxyfop-methyl","methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate","COC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F",-5.2218,50896,"methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoate","2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid methyl ester","methyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","methyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","methyl 2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate","2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propionic acid methyl ester","InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(1819)20/h3-9H1-2H3","MFSWTRQUCLNFOM-UHFFFAOYSA-N","C16H13ClF3NO4",375.72,"CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/50896","Blind"
"Row121",0,1,0,0,2,0,0,0,0,0,0,15,3,15,0.454545,2,12,43,19,0,0,0,0,23,1,3,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,449.863,8.99725,50,31,52,33,3,1,4,282.193,87.9305,1.75861,12,0.0000341004,20.5724,1.75472,1.94182,45,162.424,192.387,0.243277,35.6156,0.712311,50.6078,1.01216,51.8219,1.03644,61.72,1.2344,40.2688,0.805376,158,527.605,298,20,902.653,70.3333,12428,23363.6,12566,43346,29.3166,57801.2,2982,6.4129,120.564,69.797,2639.34,143.328,7144,34.8985,5.77668,4150,26667,42.9092,347.116,14982,2367.68,2364.81,2729.79,2371.54,2346.87,2348.97,3718.89,1.52097,1.54992,1.5512,1.47333,1.54644,1.55038,1.5499,1.69589,5.62025,5.67937,56.106,167.122,86.679,2.7961,22.8112,14.5351,14.3702,10.7518,7.99652,6.24101,0.735845,0.440456,0.293269,0.182234,0.115892,0.0751929,17.4453,9.79047,8.17802,5.42593,3.28058,2.18722,0.562752,0.296681,0.166898,0.0919648,0.0475447,0.026352,22.4779,14.3426,14.1379,10.3845,7.91188,6.09089,0.890042,95.1997,4.11113,269.099,69.9646,23.0357,8.84768,5.54114,6.57461,802,385,12.4194,2.04579,32.5286,137,1717,138,0.598848,0.335273,0.157963,0.0857661,1,2,0.319626,3.09904,3.7883,8.60814,1761.56,25669.5,4.45388,4.9253,1.80685,5.80681,3.59689,2.22738,56.4678,0.198708,0.31527,0.535813,1.75861,87.9305,0.311597,3.88525,0.295356,2.82287,141.143,0.500167,2.82099,0.474098,4.25288,212.644,0.753541,1.39098,0.714266,4.76837,238.418,0.844878,0.875489,0.800841,4.92837,246.418,0.873227,0.715489,0.827713,5.03856,251.928,0.892752,0.605293,0.84622,2.61951,4.68213,157.692,157.463,182.016,250.433,157.978,156.346,156.489,2.53992,2.65483,-0.892854,-11.1591,2.20827,2.37202,2.33015,312.844,312.271,364.926,512.025,313.747,310.32,310.647,0,0,196,0,0,0,0,0,0,0,0,0,196,0,0,0,0,0,0,0,49,59,69,83,88,94,91,95,102,113,177.25,280.25,299.625,400.563,544.188,675.688,893.953,1503,17660.3,11.75,182.181,61.64,31.045,31.1859,0,14,0,0,30,9,0,0,12,0,0,78,23,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,33,82,193,481,1165,2921,4906,31,66,6,262,70,1248,40.1177,62.7582,69.4275,58.3271,64.4448,66.0416,56.7713,44.6213,37.0451,53.3149,60.395,57.6133,58.1006,58.9174,55.1232,47.6542,55.0486,95.6836,120.574,129.079,122.396,118.274,133.557,98.2577,49.4106,69.0059,75.6019,72.3001,73.2544,73.0157,66.9797,63.6021,0.474486,0.443494,0.0791471,0.167364,0.312483,0.071792,0.339756,0.275029,0.201498,0.705733,0.327678,0.316773,0.392918,0.438131,0.603302,0.362247,0.617458,0.806608,0.51219,0.423123,0.634857,0.503123,0.731172,0.608159,0.379783,0.571874,0.77089,0.496939,0.560899,0.623984,0.590325,0.468169,0.390279,0.457381,0.566884,0.485134,0.613576,0.398467,0.25608,0.655051,0.372192,0.354982,0.588285,0.915881,0.562618,1.07743,0.529855,0.627261,0.781542,0.513762,0.766216,1.09649,0.92848,1.42877,0.823143,0.953331,0.559945,0.681374,1.54311,1.0906,1.02932,1.33814,0.81869,1.13617,9,5.33333,2.60417,1.70333,1.53889,1.02054,0.434063,0.433374,0.352816,0.259059,0.3,0.177778,0.0868056,0.0567778,0.0512963,0.0340181,0.0144688,0.0144458,0.0117605,0.00863531,0.755986,17.0011,9.0141,8.999,8.999,8.02893,8.00998,8.00299,7.08908,22.4559,20.897,20.8791,20.8551,20.79,20.7563,20.7284,20.7275,3.94685,3.919,3.919,3.51567,3.48085,3.46707,3.29593,3.08949,0.869196,0.635042,0.629044,0.411866,0.295,0.295,0.252747,-0.0833809,17.0924,9.84464,9.26643,9.09366,9,9,8.68241,8.45447,23.3117,23.1539,23.0476,23.0172,22.262,21.8852,21.8828,21.8042,5.3509,5.2858,5.19992,5.01243,4.8077,4.60482,4.32563,4.29291,4.01107,3.87639,3.85921,3.51968,3.1676,2.87045,2.74064,2.60674,2,0,1,1,0,2,1,9,3,0,1,2,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,2,0,2,1,0,0,0,1,0,0,0,0,1,0,0,1,0,0,2,0,0,1,0,9,1,2,0,0,0,0,2,0,3,0,0,1,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5.42626,-0.735139,0.363636,4.48516,"68085-85-8, 91465-08-6","CYHALOTHRIN, LAMBDA-CYHALOTHRIN","Cyhalothrin","(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate","CC1(C)[C@H]([C@H]1/C=C(\Cl)/C(F)(F)F)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1",-8.4744,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Blind"
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"Row132",0,0,0,1,1,0,0,0,0,0,0,11,2,8,0.421053,0,11,24.5,16,0,0,0,0,13,3,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,285.2,8.38823,34,18,35,19,2,0,2,172.974,54.1131,1.59156,5,0.00200469,12.4245,1.86207,1.99422,23,75.6736,68.3333,0.258108,23.0831,0.678915,33.1059,0.973702,33.4291,0.98321,41.536,1.22165,25.547,0.751382,88,202.21,158,11,304.306,38.1667,2582,3847.77,2516,5250.31,17.919,46.3249,615,4.01961,55.521,36.581,519.167,24.3812,933.5,18.2905,2.83049,961,4172,17.9958,103.958,2016,483.351,482.939,538.254,495.787,494.589,494.927,558.922,1.90296,2.49554,2.49635,2.34849,2.46938,2.47199,2.47289,2.5658,0.786022,1.15467,7.74472,79.8666,33.858,1.881,12.9578,8.70271,7.4943,5.87365,4.94085,3.22945,0.719879,0.458037,0.299772,0.189472,0.126689,0.0787671,11.6559,6.66575,5.03827,3.40556,2.57711,1.49459,0.647549,0.350829,0.201531,0.109857,0.0660796,0.0364535,12.2912,8.31781,6.97494,5.47757,4.50716,2.97741,1.05249,60.1336,3.01316,121.844,46.0391,13.3814,6.2135,3.47493,4.61917,263,128,7.11111,1.02469,11.4444,46,402,46,0.560913,0.322278,0.182436,0.0908091,0.8,2,0.463325,2.26078,2.96358,7.05793,453.428,4340.62,3.72548,4.14123,1.86383,4.76604,2.83402,1.96964,29.1301,0.306614,0.460326,0.901954,1.59156,54.1131,0.31284,3.4959,0.298054,2.62503,89.251,0.51598,2.46243,0.491592,4.396,149.464,0.864085,0.691464,0.823244,4.63129,157.464,0.910335,0.45617,0.867308,4.77114,162.219,0.937824,0.31632,0.893497,4.77114,162.219,0.937824,0.31632,0.893497,2.35604,3.4012,55.4787,55.4311,61.9588,64.4428,56.9846,56.8306,56.9144,1.72269,1.74982,-0.23318,0.0555348,0.869629,0.964892,0.790219,109.235,109.112,124.151,128.83,113.1,112.696,113.039,0,42.4246,52.3307,0,0,0,0,0,0,0,0,42.4246,52.3307,0,0,0,0,0,0,0,25,31,39,41,42,37,36,28,19,70.625,116.438,150.063,166.5,177.469,231.188,268.313,280.969,357,2136.28,5.98397,20.0622,36.0411,18.1047,18.3075,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,19,44,100,235,543,1283,2242,18,38,0,138,10,596,25.4506,36.9324,37.5654,43.7354,34.5713,37.0537,27.4343,14.0973,23.0884,34.5939,38.7184,38.894,38.2507,36.9697,27.9653,13.5867,36.1319,63.3299,81.4374,83.881,86.9379,87.551,72.6112,40.3996,34.343,51.7551,56.6888,58.1087,54.738,55.9754,44.3213,22.3543,0.277069,0.512125,0.439449,0.390907,-0.0958718,0.0223983,-0.205604,-0.0203964,0.638284,0.531254,0.569736,0.679219,0.578544,0.546639,0.358932,0.181002,0.733551,0.732511,0.815735,0.877905,0.758953,0.757358,0.585487,0.467715,0.31177,0.377009,0.419552,0.717582,0.411879,0.534358,0.613415,0.94594,0.515976,0.733126,1.00867,0.76907,0.56915,0.977143,1.25848,2.43587,0.262234,0.282157,0.358943,0.439866,0.614624,0.711316,0.698019,0.495066,0.360231,0.516353,0.689891,0.854456,1.08658,1.2484,1.20181,0.982187,0.962573,0.694179,0.84382,1.12439,1.74223,1.90725,2.67984,3.34443,3.5,1.77778,1.28472,0.768333,0.569444,0.278413,0.246599,0.058949,0.0246914,0,0.205882,0.104575,0.0755719,0.0451961,0.0334967,0.0163772,0.0145058,0.00346759,0.00145243,0,0.500525,17.0021,17.0001,7.17966,7.03602,6.88071,6.31209,6.1952,6.14843,22.4571,22.4547,20.8897,20.7747,20.7272,20.7255,20.6691,20.5944,3.29798,3.29389,3.13952,2.9892,2.85136,2.7746,2.66148,2.6163,1.15863,1.07886,1.06621,0.952491,0.882963,0.130926,-0.033528,-0.1674,17.0936,17.0913,9.21848,8.5438,7.94745,7.69856,7.32414,7.23597,23.4924,23.0276,22.6203,22.2192,21.7732,21.5803,21.4559,21.2348,5.33132,5.19209,4.49168,4.18812,3.89714,3.87073,3.48999,3.31504,4.11395,3.36616,3.20837,2.9976,2.68556,2.24782,2.034,1.94941,1,3,1,0,0,0,0,5,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,2,0,0,0,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.61471,-0.70896,0.578947,2.82045,"66246-88-6","Penconazole","Penconazole","1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole","CCCC(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl",-5.556,91693,"1-[2-(24-dichlorophenyl)pentyl]-124-triazole","1-[2-(24-dichlorophenyl)pentyl]-124-triazole","1-[2-(24-dichlorophenyl)pentyl]-124-triazole","1-[2-(24-dichlorophenyl)pentyl]-124-triazole","1-[2-(24-dichlorophenyl)pentyl]-124-triazole","1-[2-(24-dichlorophenyl)pentyl]-124-triazole","InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-68-10H2-37H21H3","WKBPZYKAUNRMKP-UHFFFAOYSA-N","C13H15Cl2N3",284.18,"CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/91693","Blind"
"Row153",0,0,0,0,3,0,0,0,0,0,0,18,3,6,0.25,0,18,33,12,0,0,0,0,17,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,331.205,9.74133,34,22,36,24,3,0,2,172.974,56.4673,1.6608,7,0.000354382,15.8903,1.92701,2.05913,38,97.4422,85.6364,0.210569,25.6331,0.753914,33.5647,0.987197,34.0891,1.00262,41.816,1.22988,31.1109,0.915027,116,271.21,244,17,484.306,46.6667,4066,6388.32,4126,9843.84,20.897,42,942,4.07792,79.727,50.3857,736.499,55.6625,1418.5,25.1929,2.03981,1686,8117,18.1914,137.442,4190,711.87,711.325,757.321,729.346,726.793,730.645,768.896,1.82701,2.67756,2.67818,2.58474,2.65603,2.65976,2.65642,2.73464,2.45452,5.65653,16.3023,78.0148,46.2747,2.10339,15.5791,10.62,9.52599,8.29076,6.78584,5.4685,0.708143,0.442502,0.280176,0.176399,0.111243,0.071954,12.9603,7.36636,5.66794,4.08556,2.80778,1.93494,0.589104,0.306932,0.166704,0.0869267,0.0460293,0.0254597,14.9125,10.2351,9.00663,7.86796,6.43142,5.15626,0.920795,71.5711,3.24692,181.172,37.7891,14.9797,6.05128,2.74221,4.12029,333,157,7.13636,0.979339,14.5455,54,696,70,0.581818,0.35347,0.197048,0.111304,0.8,2,0.405403,2.2147,2.93437,7.67423,677.839,7229.13,3.75444,4.42985,1.35169,5.39154,2.80671,2.08556,33.9387,0.294674,0.430413,0.923081,1.6608,56.4673,0.32645,3.42666,0.302412,2.3899,81.2566,0.469763,2.69756,0.435172,3.80776,129.464,0.74846,1.2797,0.693348,4.01013,136.345,0.788238,1.07733,0.730197,4.35159,147.954,0.855356,0.735869,0.792373,4.43262,150.709,0.871283,0.654843,0.807126,2.51234,5.37528,66.4082,66.3523,71.0255,72.0298,68.2723,68.0077,68.4475,1.82983,1.85662,-0.254827,-0.684043,0.967165,1.09402,0.890265,131.46,131.32,142.306,144.744,136.116,135.445,136.631,0,0,181.977,0,0,0,0,0,0,0,0,0,181.977,0,0,0,0,0,0,0,34,47,61,76,74,79,77,64,48,111.75,196.875,344.813,383.063,569.531,807.469,1002.38,1127.67,664,7017.91,10.5691,71.6433,44.7931,22.081,22.3109,0,8,0,0,0,28,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,24,58,139,342,840,2092,3517,22,48,0,184,0,882,29.9348,45.4809,53.7111,56.0663,54.1315,52.9428,34.1952,26.9386,27.0487,40.3473,48.0961,49.5085,50.9166,46.9957,31.9847,16.3781,37.3991,59.5006,78.9451,90.8242,91.0696,95.1554,71.6235,40.4704,44.2308,65.5974,76.664,78.9241,83.1297,78.6576,55.0168,31.5639,0.213239,0.4061,0.273085,0.261167,0.169605,-0.115718,0.448094,0.260624,0.378635,0.371358,0.498301,0.639785,0.829592,0.724564,0.699643,0.38459,0.686307,0.781117,0.709571,0.788176,0.922807,0.810608,0.904069,0.696963,0.189493,0.244552,0.278665,0.310284,0.284383,0.43445,0.453914,1.89375,0.500662,0.670809,0.750351,0.724955,0.735108,1.15294,1.83684,2.55094,0.360292,0.204972,0.339983,0.242087,0.321691,0.425188,0.269562,0.270199,0.689196,0.779372,0.783397,0.672917,0.479076,0.474447,0.378561,0.464799,0.818617,0.555017,0.768313,0.897835,1.14879,2.07342,1.42618,3.10832,4.5,3.55556,2.4375,1.35111,0.618056,0.440816,0.357639,0.0740741,0.03125,0,0.214286,0.169312,0.116071,0.0643386,0.0294312,0.0209913,0.0170304,0.00352734,0.0014881,0,0.636476,17.0021,17.0001,8.00611,7.06578,7.02073,6.3265,6.29682,6.22906,22.457,22.4547,20.9067,20.8753,20.8177,20.7509,20.7275,20.7266,3.47263,3.2974,3.29444,3.05427,2.97305,2.79091,2.76344,2.68998,1.22834,1.19462,1.10173,1.08134,0.987883,0.632944,-0.0158931,-0.0457679,17.0924,17.0924,9.02472,8.75216,8.43091,8.29235,7.82288,7.57285,23.4552,23.3325,22.924,22.6079,22.5464,21.9829,21.8042,21.6334,5.35745,5.07363,5.03936,4.54767,4.08725,3.99839,3.94615,3.72807,4.15494,3.9617,3.66945,3.19281,3.03678,2.76816,2.60674,2.44677,0,0,0,1,0,0,0,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,11,3,2,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,-0.305432,0.75,4.00351,"60168-88-9","FENARIMOL","Fenarimol","(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol","OC(c1ccccc1Cl)(c1ccc(Cl)cc1)c1c[n]c[n]c1",-6.6478,43226,"(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-yl-methanol","(2-chlorophenyl)-(4-chlorophenyl)-(5-pyrimidinyl)methanol","(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-ylmethanol","(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-ylmethanol","(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-yl-methanol","(2-chlorophenyl)-(4-chlorophenyl)-(5-pyrimidyl)methanol","InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(2213-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-1122H","NHOWDZOIZKMVAI-UHFFFAOYSA-N","C17H12Cl2N2O",331.2,"C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/43226","Blind"
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"Row238",0,0,0,1,2,0,0,0,0,0,0,15,3,10,0.333333,3,12,39,10,0,0,0,0,17,4,0,6,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,416.352,10.9566,38,28,40,30,3,0,6,199.421,73.2053,1.92646,10,0.000072338,19.0683,1.80645,1.97588,39,136.798,135.357,0.202056,28.6154,0.753038,40.3882,1.06285,42.0324,1.10612,46.64,1.22737,29.5996,0.778937,148,596.024,316,21,1007.44,67,7906,17115.6,7899,35413.3,25.9648,1922.73,1895,5.01323,110.369,65.1106,1586.27,95.0593,3390.5,32.5553,2.49314,3090,16885,31.8962,245.193,9334,1300.44,1295.26,1660.27,1355.22,1349.92,1333.06,2054.35,1.81819,2.13589,2.13964,1.94308,2.103,2.1073,2.11235,2.35803,6.30231,4.99014,61.6704,143.967,90.4815,3.23148,20.3636,13.1229,13.6645,8.52734,7.77369,6.56715,0.727271,0.437431,0.310556,0.170547,0.107968,0.0698633,14.5549,8.44247,6.24695,4.16231,3.24997,2.19963,0.519817,0.281416,0.141976,0.0832461,0.0451384,0.0234003,20.1279,12.8508,13.2363,8.0302,7.04809,5.88863,0.844247,88.9901,3.70955,247.993,58.2254,20.1323,7.78876,5.45414,5.60021,481,233,8.32143,1.25,24.4031,89,1298,100,0.591709,0.284971,0.166315,0.108138,1,2,0.343382,2.38684,3.19705,8.38179,1208.48,15883.5,4.18201,4.77634,1.64792,5.60282,2.97186,2.20334,45.634,0.247065,0.368646,0.745375,1.92646,73.2053,0.367089,3.32147,0.343109,2.60812,99.1084,0.49698,2.63981,0.464515,3.24164,123.182,0.6177,2.00628,0.577348,3.85268,146.402,0.734133,1.39525,0.686175,4.36609,165.911,0.831965,0.881836,0.777617,4.31346,163.911,0.821936,0.934468,0.768243,2.50461,5.19296,96.5298,96.1155,122.976,159.204,100.125,99.744,98.4841,3.19643,3.40194,-1.27032,-15.9201,2.81214,2.9188,3.05954,190.451,189.419,247.221,335.078,197.438,196.569,193.909,0,67.9677,157.067,0,0,0,0,0,0,0,0,67.9677,157.067,0,0,0,0,0,0,0,44,50,72,94,107,130,130,134,129,112.5,199.25,337.375,415.375,648.5,911.125,1244.63,1666.13,1210,13530.1,11.1819,138.915,56.3338,28.057,28.2456,14,0,3,0,93,0,0,0,0,0,0,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,63,0,0,0,0,0,0,0,0,0,30,74,168,420,985,2478,4183,28,60,0,236,10,1080,39.1638,69.6478,54.4515,73.5426,87.5536,72.565,79.706,52.9247,29.5923,41.824,42.6752,45.5154,50.4872,49.9131,50.175,42.1467,44.7045,80.1397,76.2188,83.1295,95.7809,93.8634,116.71,100.808,46.6096,65.8291,68.5226,71.732,75.4852,68.777,58.1199,45.5509,0.13661,0.173595,-0.0145386,0.0816883,0.0787147,0.0902707,-0.0182034,-0.224798,0.538784,0.545926,0.180177,-0.0195543,-0.0470531,0.301466,0.762756,1.27013,0.784543,0.608337,0.502499,0.353683,0.367846,0.437612,0.47442,0.4144,0.170195,0.590319,0.225347,0.63187,0.606786,0.305911,0.548644,0.341359,0.761492,0.70767,0.962964,1.23492,0.99221,0.611399,0.291156,0.424036,0.266106,0.270204,0.434287,0.56364,0.57247,0.766492,0.836401,1.41681,0.42438,0.336603,0.64377,0.860089,1.04153,0.961427,0.675909,0.482776,1.08551,1.32555,1.62167,1.90885,1.61773,0.986538,0.823703,1.0782,8,2.22222,2.54167,1.82722,1.82083,1.21152,0.617205,0.447216,0.218125,0.0740741,0.296296,0.0823046,0.0941358,0.0676749,0.0674383,0.0448711,0.0228595,0.0165636,0.0080787,0.00274348,0.702966,16.002,9.01735,9.01085,8.999,8.999,8.999,8.999,7.07047,24.4342,20.8892,20.8768,20.7282,20.7281,20.7275,20.7275,20.6873,3.9504,3.94334,3.919,3.919,3.919,3.919,3.06594,3.02684,0.295,0.295,0.256723,0.252767,-0.00769548,-0.0353513,-0.0375703,-0.0483643,16.2027,9.8792,9.86742,9,9,9,9,8.942,24.938,23.0571,23.0537,21.9377,21.8776,21.8169,21.8042,21.8042,5.47829,5.27034,5.20011,5.03465,4.82879,4.4202,4.13298,3.92,4.19099,3.88477,3.86274,3.07164,2.88286,2.72909,2.7198,2.60674,0,0,0,2,0,0,0,10,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,1,0,0,0,10,0,2,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,0,0,0,0,1,0,0,0,5.2854,-0.600816,0.4,3.03918,"37893-02-0","Flubenzimine","Flubenzimine","N-{(2Z,4E,5Z)-3-phenyl-4,5-bis[(trifluoromethyl)imino]-1,3-thiazolidin-2-ylidene}aniline","FC(F)(F)/N=C1\C(=N\C(F)(F)F)\S/C(=N\c2ccccc2)/N\1c1ccccc1",-5,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Blind"
"Row239",0,0,0,0,2,0,0,0,0,0,0,12,2,6,0.333333,0,12,24,5,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,326.439,14.8382,22,17,23,18,2,0,5,98.1075,31.8687,1.44858,7,0.00378008,11.156,1.72881,1.92752,27,68.5606,57.4118,0.243426,19.2129,0.873313,22.5843,1.02656,22.3279,1.01491,26.592,1.20873,28.2791,1.28542,88,160.025,176,13,286.265,35.6667,2046,2671.14,1950,3188.99,16.6051,109.763,488,3.58824,53.0833,35.6722,369.333,18.3363,670,17.8361,2.29874,932,4274,12.8004,76.8259,2272,325.853,324.756,373.786,361.04,356.861,366.963,334.12,2.04124,3.05205,3.05491,2.91198,2.95261,2.96531,2.9341,3.03006,0.375961,0.510785,4.31639,65.3438,28.3951,1.6703,12.577,7.98607,7.62647,6.16001,4.65727,4.07526,0.739823,0.443671,0.293326,0.186667,0.113592,0.0768918,12.0562,6.47747,5.43557,3.82809,2.47296,1.95242,0.709189,0.359859,0.20906,0.116003,0.060316,0.0368382,10.9103,7.02382,6.36553,5.02554,3.79681,3.11017,1.07958,63.7936,2.76624,118.439,26.6161,13.3053,5.2434,2.82578,4.10382,220,108,6.35294,0.961938,8.97578,40,296,36,0.59902,0.351092,0.17687,0.107878,1,2,0.480878,2.16222,2.78487,6.89944,378.742,3366.93,3.61687,4.06301,1.56565,4.67728,2.72421,1.93976,28.1898,0.363061,0.532331,1.1118,1.44858,31.8687,0.324834,3.01086,0.298185,1.98305,43.6271,0.444687,2.47638,0.408204,2.94946,64.8882,0.661399,1.50997,0.607138,4.00489,88.1075,0.898071,0.454545,0.824393,4.36852,96.1075,0.979614,0.0909091,0.899246,4.27761,94.1075,0.959228,0.181818,0.880533,2.41725,3.58352,39.1518,39.0113,45.5401,40.2204,43.8005,43.236,44.6058,3.23529,3.30604,0.142857,2.70194,0.96519,1.23476,0.583039,75.0683,74.7166,90.9373,77.7388,86.6359,85.2372,88.6286,0,0,85.7978,0,0,0,0,0,0,0,0,0,85.7978,0,0,0,0,0,0,0,26,33,41,53,47,42,40,32,24,85.5,150.75,272.25,310.5,387.281,531.563,626.484,683.438,395,4117.07,10.423,41.9681,33.8473,17.0781,17.3504,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,56,0,0,0,0,0,18,44,103,250,597,1445,2474,17,36,0,140,0,654,28.1779,46.3558,60.6326,53.597,61.9737,46.7142,31.5719,12.2503,20.2129,30.4258,34.9266,29.4841,25.6916,19.7027,10.9324,3.5236,24.3158,38.6316,51.2474,44.9843,38.7664,32.349,20.2964,7.38504,38.418,59.9654,72.7872,62.7417,59.3468,46.0144,27.7643,9.74139,0.0148274,0.0202317,0.149086,0.180494,0.533143,0.515019,1.00036,1.72475,0.0630828,0.24887600000000001,0.514117,0.307653,0.484811,0.484919,0.304589,0.618136,0.579146,0.722391,0.810824,0.679127,0.81301,0.802832,0.680641,0.861763,-0.092302,-0.108347,-0.0191623,-0.0416251,0.338918,0.269572,0.732972,1.49813,0.731483,0.961127,1.11914,1.294,1.13867,1.43844,1.43844,1.20323,0.402704,0.453886,0.2803,0.264925,0.284165,0.277547,0.277547,0.239233,1.04247,1.09091,0.666979,0.688097,0.686278,0.6501,0.6501,0.459221,0.565523,0.783032,0.904837,1.01794,0.916148,1.16336,1.16336,1.01794,4.5,2.66667,1.4375,1.41778,0.583333,0.364082,0.133681,0.0204082,0,0,0.28125,0.166667,0.0898438,0.0886111,0.0364583,0.0227551,0.00835503,0.00127551,0,0,0.695216,17.0052,17.0001,17.0001,17.0001,17.0001,6.33125,6.28423,6.18079,22.4607,22.455,22.4547,22.4547,22.4542,20.908,20.8609,20.7583,3.30347,3.29575,3.29439,3.29423,3.29157,2.79178,2.74492,2.64541,1.52217,1.49329,1.25917,1.22675,1.22617,1.19531,1.0908,1.05651,17.1028,17.0927,17.0924,17.0922,17.0821,8.6659,8.28116,7.51554,23.6292,23.4369,23.1044,23.045,22.8282,22.4305,22.1549,21.8209,5.35001,5.07963,4.47863,4.34134,4.10649,3.74888,3.43907,3.28511,4.2736,4.00984,3.43294,3.30574,3.05878,2.71096,2.42818,2.26814,0,0,0,0,0,0,0,5,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.691923,0.666667,6.50012,"37680-73-2","2,4,5,2',5'-PENTACHLOROBIPHENYL","2,2,4,5,5'-Pentochlorobiphenyl","2,2',4,5,5'-pentachlorobiphenyl","Clc1cc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)cc1",-4.5986,37807,"124-trichloro-5-(25-dichlorophenyl)benzene","124-trichloro-5-(25-dichlorophenyl)benzene","124-trichloro-5-(25-dichlorophenyl)benzene","124-trichloro-5-(25-dichlorophenyl)benzene","1-[25-bis(chloranyl)phenyl]-245-tris(chloranyl)benzene","124-trichloro-5-(25-dichlorophenyl)benzene","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","C12H5Cl5",326.4,"C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/37807","Blind"
"Row252",0,0,0,0,2,0,0,0,0,0,0,12,2,7,0.368421,0,12,25,4,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,360.884,16.4038,22,18,23,19,2,0,6,98.1075,31.5782,1.43537,8,0.00308642,11.5615,1.6875,1.90086,30,74.4473,63.6667,0.240723,19.952,0.90691,22.9647,1.04385,22.583,1.0265,26.592,1.20873,30.0921,1.36782,94,167.63,192,14,303.918,38,2380,3034.96,2263,3535.96,17.5134,230.408,573,3.7451,57.9063,38.3857,431.333,20.2564,821.5,19.1929,2.37836,1053,4823,14.4431,88.9797,2611,378.941,377.54,440.171,423.889,418.552,431.456,389.502,2.05518,2.92856,2.93163,2.7781,2.82174,2.83538,2.80186,2.90494,0.355128,0.533398,4.29505,73.3113,29.4074,1.63374,13.4472,8.39675,8.13422,6.7296,4.96846,4.17671,0.747068,0.441934,0.290508,0.186933,0.11292,0.0732756,13.1128,6.96108,5.93553,4.37982,2.75521,2.05072,0.728487,0.366373,0.211983,0.121662,0.0626184,0.0359775,11.4472,7.24205,6.65106,5.28812,3.90672,3.13695,1.09912,69.4331,2.82116,129.351,27.5489,14.5626,5.64852,3.02609,4.56983,256,126,7,0.888889,10.0741,45,336,40,0.606481,0.36178,0.17512,0.103438,0.8,2,0.463325,2.19716,2.87817,7.06178,440.36,4046.4,2.50326,4.14466,1.53049,4.72044,2.8247,1.96979,29.1559,0.337115,0.497498,1.02158,1.43537,31.5782,0.321873,3.02406,0.295467,1.93626,42.5977,0.434194,2.52317,0.398573,2.66353,58.5977,0.597281,1.7959,0.54828,3.27761,72.1075,0.734985,1.18182,0.674686,3.45943,76.1075,0.775756,1,0.712113,3.45943,76.1075,0.775756,1,0.712113,2.4323,3.58352,43.0074,42.8365,50.7303,44.3054,48.6353,47.9542,49.6058,3.88235,3.96725,0.171428,3.24233,1.15823,1.48171,0.699646,82.1325,81.7058,101.289,85.3685,96.1123,94.4267,98.5119,0,0,91.6152,0,0,0,0,0,0,0,0,0,91.6152,0,0,0,0,0,0,0,28,36,44,57,54,49,46,40,30,91.5,159.75,289.125,351,435.375,592.313,740.391,820.125,445,4605.14,10.3486,46.9076,35.6907,18.0757,18.3334,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,87,0,0,0,0,0,19,47,111,271,652,1587,2705,18,38,0,150,0,710,31.0457,52.0913,75.0733,65.17,64.8415,52.4497,46.0126,23.8234,20.952,31.904,37.4712,31.2895,26.4307,21.1809,13.4769,5.32901,24.7085,39.417,52.9216,46.2658,39.1591,33.1345,21.9706,8.66652,40.7729,64.675,82.0991,69.6988,61.7016,50.7241,37.0762,16.6985,-0.0649547,-0.0958445,0.0894144,0.129208,0.310455,0.21728,0.73782,1.35229,-0.174301,0.103399,0.577518,0.354023,0.360844,0.249363,0.29171,0.115522,0.425099,0.640423,0.854763,0.704023,0.742123,0.632261,0.579229,0.43115,-0.1141,-0.168991,-0.0257958,-0.0253808,0.16477,0.0158855,0.487507,1.05683,0.768206,0.998199,1.09255,1.19723,1.11785,1.46662,1.41553,1.21338,0.539859,0.597483,0.318872,0.293433,0.383802,0.351108,0.166929,0.0407412,1.25483,1.29293,0.683384,0.690433,0.834737,0.754517,0.364304,0.167747,0.641636,0.870792,0.948196,1.01592,0.967547,1.26991,1.21911,1.01592,5,3.11111,1.625,1.60889,0.694444,0.484898,0.180556,0.0655077,0,0,0.294118,0.183007,0.0955882,0.0946405,0.0408497,0.0285234,0.0106209,0.00385339,0,0,0.7512,17.0062,17.0001,17.0001,17.0001,17.0001,17.0001,6.33118,6.28411,22.462,22.4552,22.4548,22.4547,22.4542,22.4542,20.9074,20.8601,3.30561,3.29733,3.29482,3.29431,3.29157,3.29156,2.79027,2.74264,1.52213,1.49112,1.25737,1.22674,1.22615,1.19344,1.08974,1.05603,17.1028,17.1028,17.0925,17.0923,17.0821,17.0821,8.66102,8.26857,23.655,23.5179,23.1423,23.0574,22.8427,22.8131,22.4303,22.0236,5.36973,5.13508,4.54118,4.35472,4.14709,3.95838,3.57843,3.28515,4.29416,4.06788,3.49386,3.31952,3.10107,2.93467,2.58529,2.27077,0,0,0,0,0,0,0,4,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.654425,0.631579,7.00569,"35065-27-1","2,4,5,2',4',5'-HEXACHLOROBIPHENYL","2,2',4,4',5,5'-Hexachlorobiphenyl","2,2',4,4',5,5'-hexachlorobiphenyl","Clc1cc(Cl)c(Cl)cc1-c1cc(Cl)c(Cl)cc1Cl",-5.4647,37034,"124-trichloro-5-(245-trichlorophenyl)benzene","124-trichloro-5-(245-trichlorophenyl)benzene","124-trichloro-5-(245-trichlorophenyl)benzene","124-trichloro-5-(245-trichlorophenyl)benzene","124-tris(chloranyl)-5-[245-tris(chloranyl)phenyl]benzene","124-trichloro-5-(245-trichlorophenyl)benzene","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","C12H4Cl6",360.9,"C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/37034","Blind"
"Row261",0,0,0,0,1,0,0,0,0,0,0,8,1,14,0.636364,2,6,27,23,0,0,0,0,15,3,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,309.37,6.87488,45,22,45,22,1,0,0,247.133,71.7332,1.59407,8,0.00154321,12.9478,1.60976,1.80135,35,97.9993,88,0.214799,28.2226,0.62717,44.2392,0.983094,45.0648,1.00144,56.336,1.25191,27.25,0.605556,104,290,208,11,498,49.5,3692,6332,3288,10027,20.8441,2242.47,968,4.19048,76.5802,47.1936,851.333,0,1473,23.5968,2.12185,1418,5845,30.8473,168.656,2284,767.643,767.829,883.123,760.258,760.442,749.667,999.397,3.08207,2.33153,2.33124,2.16041,2.34125,2.34355,2.35654,2.53807,1.80046,4.47958,31.353,397.753,58.6667,2.66667,16.8614,10.3278,9.20602,6.65729,5.37471,4.74502,0.766429,0.469446,0.306867,0.175192,0.107494,0.0718943,13.5351,7.47508,5.50584,3.40851,2.38903,1.67923,0.615232,0.339776,0.183528,0.0896975,0.0477806,0.0254429,16.8614,10.3278,9.20602,6.65729,5.37471,4.74502,1.01933,66.3392,3.01635,164.538,56.5977,18.3739,8.08826,4.40894,6.75512,292,154,7,1,16.3636,58,660,62,0.566342,0.329671,0.190448,0.128721,0.8,2,0.405403,2.24257,2.92499,7.68641,675.674,7440.44,3.45943,4.42718,1.98083,4.90431,2.7629,2.09059,56.9419,0.496921,0.725188,1.55315,1.59407,71.7332,0.290261,3.89778,0.282444,2.31859,104.337,0.422187,3.17326,0.410817,3.60253,162.114,0.655977,1.88932,0.63831,3.85242,173.359,0.701479,1.63943,0.682587,3.91364,176.114,0.712627,1.57821,0.693434,3.91364,176.114,0.712627,1.57821,0.693434,2.46065,1.79176,73.5461,73.5631,84.376,96.7916,72.8658,72.8848,71.8936,1.42857,1.42449,-0.764007,-6.37959,1.51844,1.6155,1.69986,145.664,145.702,169.516,199.963,144.213,144.154,142.087,0,0,68.9016,0,0,0,0,0,0,0,0,0,68.9016,0,0,0,0,0,0,0,30,38,50,66,68,58,40,24,12,77.25,135.125,237.313,298.938,340.313,273.375,178.875,121.5,438,1848.31,4.21989,15.9019,42.6982,22.1164,22.2858,10,36,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,52,120,292,704,1728,2940,22,44,0,164,0,740,26.9742,37.3116,43.6645,51.5089,57.7843,53.0064,27.7157,11.5445,27.0465,39.8937,48.1123,53.9526,58.7399,57.1051,42.3025,26.3815,47.0881,82.4414,105.446,123.951,134.108,163.26,138.998,89.2348,33.934,50.3425,61.0205,65.7224,67.3557,60.6584,42.9165,26.1487,0.466698,0.25987,0.270407,0.202135,0.0986408,0.0242614,0.3122,0.62861,0.481893,0.383472,0.256589,0.255894,0.308741,0.512102,0.932657,1.96847,0.63735,0.561279,0.47173,0.503561,0.440021,0.479581,0.895688,2.00817,0.852941,0.834956,0.824007,0.878251,1.01397,1.19153,1.16947,1.03847,0.0365249,0.069751,0.087519,0.106976,0.0837588,0.0383217,0.037303,0.037523,0.255059,0.33061,0.490019,0.55825,1.02793,1.48751,1.58932,0.3628,0.396284,0.515021,0.721298,0.941706,1.25996,1.66386,1.92067,0.799261,1.52488,2.03958,2.08008,1.85638,1.54269,1.19108,0.513357,0,5,2.66667,1.875,2.04444,1.83333,0.610612,0.180556,0.0987654,0,0,0.238095,0.126984,0.0892857,0.0973545,0.0873016,0.0290768,0.00859788,0.00470312,0,0,0.681399,8.05688,8.05201,7.99933,7.999,7.03014,6.95789,6.95621,6.30647,20.8934,20.7731,20.7324,20.7285,20.7257,20.6951,20.5807,20.5785,3.55557,3.54985,3.45935,3.459,2.99514,2.87658,2.86444,2.75545,0.895609,0.689786,0.686342,0.530147,0.528482,-0.0246967,-0.100177,-0.100342,9.50933,9.43079,8.7088,8.30744,8,8,7.67017,7.41421,23.2009,22.3832,22.0777,21.9937,21.8923,21.5719,20.768,20.5795,5.4709,5.16159,4.81727,4.6454,4.06887,3.88421,3.66018,3.56869,4.06417,3.17885,2.93769,2.72077,2.47821,2.24018,2.0091,1.92702,4,4,1,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,3,0,0,0,0,0,0,5,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.672152,0.272727,2.26586,"33820-53-0","ISOPROPALIN","Isopropalin","2,6-dinitro-4-(propan-2-yl)-N,N-dipropylaniline","CC(C)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O",-4.5229,36606,"4-isopropyl-26-dinitro-NN-dipropyl-aniline","26-dinitro-4-propan-2-yl-NN-dipropylaniline","26-dinitro-4-propan-2-yl-<I>N</I><I>N</I>-dipropylaniline","26-dinitro-4-propan-2-yl-NN-dipropylaniline","26-dinitro-4-propan-2-yl-NN-dipropyl-aniline","(4-isopropyl-26-dinitro-phenyl)-dipropyl-amine","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/h9-11H5-8H21-4H3","NEKOXWSIMFDGMA-UHFFFAOYSA-N","C15H23N3O4",309.36,"CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/36606","Blind"
"Row267",0,1,0,1,1,0,0,0,0,0,0,8,4,5,0.25,2,6,25,11,0,0,0,0,13,1,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,284.145,9.79811,29,18,31,20,3,0,2,140.881,50.722,1.74903,10,0.00231481,12.1369,1.71429,1.9626,31,73.469,60.2222,0.226223,21.2382,0.732352,28.9922,0.99973,29.3239,1.01117,35.968,1.24028,24.5977,0.848198,102,243.21,240,18,516.306,39.1667,2374,3642.54,2346,5219.86,17.2525,212.96,542,3.54248,60.119,40.4119,414.086,37.8951,734.5,20.206,2.29387,1077,5031,14.1445,81.6024,3969,416.576,416.186,483.258,428.331,426.819,426.296,472.034,1.81007,3.18143,3.18223,3.01044,3.15293,3.15959,3.15666,3.2937,1.69379,5.4392,22.136,252.127,41.0247,2.27915,13.2925,8.29335,8.84394,7.66135,6.22452,4.30948,0.738474,0.414667,0.260116,0.159611,0.0988019,0.0574597,11.4707,6.40212,6.28722,4.51534,3.02416,1.74781,0.637259,0.320106,0.184918,0.0940696,0.0480025,0.0233042,12.6259,7.90845,8.29961,7.34708,5.78063,4.07642,0.960318,57.7656,2.83837,142.597,44.6523,12.1538,3.35236,1.45012,2.26356,226,106,5.88889,0.814815,9.30864,42,328,36,0.633598,0.38367,0.195169,0.0952808,0.75,2,0.463325,1.89106,2.72363,7.07175,416.716,3832.89,3.16992,4.14671,1.92513,4.62692,2.61641,1.97271,25.5525,0.318108,0.462206,0.993443,1.74903,50.722,0.360033,3.10895,0.338309,2.70563,78.4632,0.556945,2.15235,0.52334,3.60748,104.617,0.742587,1.25051,0.697781,3.70247,107.372,0.762142,1.15551,0.716156,3.70247,107.372,0.762142,1.15551,0.716156,3.70247,107.372,0.762142,1.15551,0.716156,2.75814,4.43082,47.5576,47.5091,55.1445,53.8667,49.1089,48.9064,48.9553,1.93697,1.96343,-0.276474,-2.45267,1.0647,1.22315,0.990312,93.1781,93.0547,110.566,110.186,97.1531,96.5897,96.9203,0,34.5323,44.0281,0,0,0,0,0,0,0,0,34.5323,87.5854,0,0,0,0,0,0,0,34,48,63,75,77,72,76,68,52,81.75,133.375,193.438,232.5,246.875,350.625,340.875,328.5,639,2343.69,3.66774,19.2212,35.9114,18.0537,18.3731,0,0,0,0,0,8,0,0,4,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,20,54,139,374,989,2677,4271,18,40,6,176,80,952,25.989,42.634,46.8298,47.0334,31.9164,40.2118,22.5568,4.88647,22.7541,35.4019,40.6241,34.7681,28.1046,25.3533,18.3582,10.0077,32.3036,56.2677,74.3646,82.9878,58.7033,45.9994,44.416,30.1581,32.8176,52.1384,57.1519,50.1628,39.8385,34.6381,27.6355,17.4872,0.162884,0.392677,0.168076,0.108171,0.388685,-0.194271,0.446871,0,-0.0217678,0.364228,0.314123,0.138879,0.547756,0.0245263,1.01796,0,0.374057,0.65368,0.378645,0.287436,0.77392,0.40994,1.52151,0,0.155795,0.237729,0.231166,0.637338,0.238258,0.634457,1.03101,0,0.531124,0.615508,0.682043,0.750417,1.03155,1.89666,2.6121,0,0.475263,0.494126,0.962341,0.839424,0.312084,0.869258,1.36705,0,0.923964,0.901862,1.16134,0.989419,0.599181,1.47943,2.66704,0,0.915552,0.713716,1.05189,1.56343,0.771025,2.44556,2.10407,0,6.5,4.44445,3.30556,1.17444,0.798889,0.576463,0.111111,0,0,0,0.382353,0.261438,0.194444,0.069085,0.0469935,0.0339096,0.00653595,0,0,0,0.994759,17.0021,17.0001,8.02338,8.02066,7.02909,6.30048,6.25876,6.14745,22.4571,22.4547,20.8812,20.8432,20.727,20.7241,20.6866,20.5874,3.50642,3.50166,3.29786,3.29389,2.98863,2.75702,2.72366,2.60939,1.12504,1.08106,1.06324,0.922272,0.882061,0.416325,0.413001,-0.0214536,17.0936,17.0913,9.31176,8.79774,8.52159,8.22306,7.72255,7.17491,23.4577,23.199,23.0033,22.4178,21.6911,21.6322,21.4133,21.0831,5.48467,5.13924,4.60009,4.48447,4.28765,4.03753,3.13871,3.13106,4.10085,3.86199,3.25176,3.01203,2.74007,2.45111,2.03792,1.89743,2,0,0,0,1,0,2,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,3,2,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,0,3,0,0,0,0,2,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.64386,-0.70896,0.3,3.24045,"32809-16-8","PROCYMIDONE","Procymidone","3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione","CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O",-3.8539,36242,"3-(35-dichlorophenyl)-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-dione","3-(35-dichlorophenyl)-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-dione","3-(35-dichlorophenyl)-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-dione","3-(35-dichlorophenyl)-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-dione","3-[35-bis(chloranyl)phenyl]-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-dione","3-(35-dichlorophenyl)-15-dimethyl-3-azabicyclo[3.1.0]hexane-24-quinone","InChI=1S/C13H11Cl2NO2/c1-12-6-13(122)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H6H21-2H3","QXJKBPAVAHBARF-UHFFFAOYSA-N","C13H11Cl2NO2",284.13,"CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/36242","Blind"
"Row314",0,0,0,0,1,0,0,0,0,0,0,6,1,11,0.647059,0,6,20,21,0,0,0,0,11,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,255.389,6.72076,38,17,38,17,1,0,0,199.421,57.5192,1.51366,5,0.00567012,10.3451,1.67213,1.83774,22,70.45,64.4706,0.275515,23.363,0.614816,36.4667,0.959649,37.0405,0.97475,46.72,1.22947,22.3346,0.587752,78,182.024,132,8,308.063,36.5,2135,2970.18,1911,3467.33,17.0744,171.756,548,4.02941,49.4865,32.6683,479.667,0,839,16.3341,2.93232,788,3150,20.6497,100.129,1276,406.777,406.886,511.166,428.683,427.334,422.313,491.833,2.4679,2.35303,2.35278,2.11829,2.31315,2.31591,2.32725,2.41932,1.63887,1.47784,13.1964,101.476,33.8148,1.98911,12.8365,8.06208,6.95911,5.11746,3.67057,2.81756,0.755088,0.47424,0.316323,0.204699,0.126571,0.0828695,11.9282,7.09348,4.95008,3.03685,1.47532,0.955735,0.701658,0.417263,0.225004,0.121474,0.0508732,0.0281099,12.6008,7.6903,6.63058,4.8139,3.40233,2.56461,1.25179,56.0364,2.81085,104.681,39.5127,14.3601,6.89511,4.58255,5.82437,231,121,7.11765,1.07958,12.0277,45,331,45,0.558824,0.313426,0.152614,0.088507,0.8,2,0.480878,2.27835,2.98908,6.8823,406.515,3771.5,3.85217,4.05557,1.97134,4.34483,2.89104,1.93611,35.6104,0.402352,0.607946,1.16206,1.51366,57.5192,0.288431,3.73426,0.282529,2.41029,91.5912,0.459285,2.83763,0.449887,3.64215,138.402,0.694017,1.60578,0.679816,4.17874,158.792,0.796264,1.06919,0.779972,4.35913,165.647,0.830638,0.888801,0.813641,4.30649,163.647,0.820609,0.941433,0.803818,2.31731,1.79176,50.5591,50.5723,63.0558,60.3518,53.2941,53.0964,52.5686,1.33929,1.33774,-0.428316,-0.325065,0.817549,0.856412,0.903749,100.447,100.475,126.54,121.433,106.112,105.669,104.631,0,0,50.2175,0,0,0,0,0,0,0,0,0,50.2175,0,0,0,0,0,0,0,22,25,29,34,34,32,25,16,6,49.75,81.875,129.188,140.625,142.313,124.875,85.5,30.375,259,864.125,3.33639,6.82307,33.128,17.1239,17.2975,12,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,39,86,199,449,1045,1852,17,34,0,122,0,520,23.7906,32.2521,31.3073,32.4511,28.0558,26.8374,21.2711,11.163,22.1696,30.2161,33.5229,33.6548,31.6452,30.014,28.6706,24.4824,39.0042,67.8178,79.0199,88.387,81.0112,68.0319,68.6032,69.1559,31.3922,43.1483,47.1619,47.7795,44.3726,43.5696,40.1419,29.7349,-0.0491847,0.172859,-0.0379407,-0.17802,0.0871655,0.331319,0.279436,0.301426,0.370211,0.396275,0.398053,0.0831821,0.248568,0.426539,1.07652,2.20239,0.569541,0.512318,0.512936,0.346628,0.477395,0.762878,1.23011,2.11388,0.688651,0.713768,0.656687,0.820332,0.738511,0.900096,0.970249,0.716909,0.546545,0.384957,0.490973,0.593715,0.479397,0.766529,0.610607,0.0123435,0.248022,0.356754,0.619517,0.898645,1.17484,1.01772,0.871667,0.163845,0.506026,0.564611,0.846906,1.41315,1.65967,1.75698,1.39332,0.339818,2.39788,1.68164,2.16722,2.94964,1.84454,1.96506,1.70841,0,4.5,1.33333,1.1875,0.853333,0.548611,0.448163,0.211806,0.0493827,0,0,0.28125,0.0833334,0.0742188,0.0533333,0.0342882,0.0280102,0.0132378,0.00308642,0,0,0.570758,16.0022,7.09403,7.03359,7.02511,7.00729,7.00515,6.19577,6.10469,24.4347,20.7788,20.6906,20.6653,20.6001,20.5849,20.5825,20.5785,3.09477,2.99718,2.98359,2.94718,2.94277,2.72893,2.66102,2.56813,0.979697,0.958887,0.870583,-0.00555446,-0.00651551,-0.0194388,-0.0264145,-0.0641813,16.1994,9.15695,8.39712,8.09018,7.82031,7.54721,7.22161,6.51897,24.9102,22.4706,21.7331,21.5934,21.3863,21.0223,20.82,20.5795,5.38454,4.64046,4.44298,4.21434,3.79293,3.49066,3.39813,2.74531,3.97204,3.25341,2.99846,2.53482,2.17862,2.04318,1.94932,1.86406,5,1,2,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,4,0,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,2,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,4.32193,-0.634263,0.352941,0.328663,"22936-75-0","DIMETHAMRTRYNE","Dimethametryn","N-ethyl-N'-(3-methylbutan-2-yl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine","CC(C)C(C)Nc1[n]c(NCC)[n]c([n]1)SC",-5.8539,31573,"N2-(12-dimethylpropyl)-N4-ethyl-6-methylsulfanyl-135-triazine-24-diamine","N4-ethyl-N2-(3-methylbutan-2-yl)-6-(methylthio)-135-triazine-24-diamine","4-<I>N</I>-ethyl-2-<I>N</I>-(3-methylbutan-2-yl)-6-methylsulfanyl-135-triazine-24-diamine","4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-135-triazine-24-diamine","N4-ethyl-N2-(3-methylbutan-2-yl)-6-methylsulfanyl-135-triazine-24-diamine","12-dimethylpropyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine","InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H6H21-5H3(H21213141516)","IKYICRRUVNIHPP-UHFFFAOYSA-N","C11H21N5S",255.39,"CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/31573","Blind"
"Row320",0,0,1,0,0,0,0,0,0,0,0,2,1,7,0.538462,2,0,15,12,0,0,0,0,6,1,3,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,241.27,9.6508,25,13,25,13,1,0,0,116.096,50.8122,2.03249,3,0.0180422,8.03008,1.71429,1.85466,14,47.6453,40,0.297922,16.6842,0.667367,24.8353,0.993412,25.0648,1.00259,31.408,1.25632,17.9718,0.718872,56,163.356,92,5,292.424,29.1667,1043,1468.03,917,1664.56,13.2762,27.8388,260,3.33333,32.819,23.0714,243.5,0,335,11.5357,2.39986,304,900,18.554,69.3905,438,123.814,122.842,245.514,211.636,204.386,212.301,289.055,2.33674,3.40129,3.40724,2.62922,2.76524,2.81207,2.73632,3.79836,4.6535,4.97605,19.6377,24.8139,28.7747,2.21344,9.7342,6.19962,5.31171,3.71333,2.72595,1.37994,0.748785,0.476894,0.312454,0.195438,0.143471,0.086246,10.0844,7.41513,6.28202,5.36435,3.15783,2.09387,0.775724,0.570395,0.369531,0.282334,0.166202,0.130867,9.09613,5.0739,3.73176,2.22996,1.55292,0.692838,1.71118,55.8912,2.49396,69.2837,34.5959,11.4772,5.32466,3.56514,4.70094,140,73,5.61538,0.87574,7.38462,26,182,27,0.545604,0.309305,0.156312,0.0652773,0.75,2,0.569298,1.95006,2.648,6.09873,206.544,1585.67,3.08505,3.66671,1.70044,3.8711,2.55279,1.77906,22.7622,0.428831,0.629118,1.29524,2.03249,50.8122,0.437672,2.61137,0.427452,2.49288,62.322,0.536812,2.15098,0.524277,3.30347,82.5866,0.711362,1.34039,0.694751,3.30347,82.5866,0.711362,1.34039,0.694751,3.30347,82.5866,0.711362,1.34039,0.694751,3.30347,82.5866,0.711362,1.34039,0.694751,2.32437,1.38629,20.7107,20.5681,39.6459,47.4659,34.1924,33.0276,34.2982,2.74286,2.7533,-0.285371,-2.68597,0.796219,1.01472,0.780038,40.1851,39.9157,79.6331,98.2872,67.6002,65.1127,67.8164,26.0571,0,0,0,0,0,0,0,0,0,26.0571,0,0,0,0,0,0,0,0,0,17,19,19,16,15,8,4,0,0,30,37,34,33,16,8,0,0,124,209,1.68548,0.958415,24.9996,13.2354,13.374,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,30,66,157,351,841,1471,13,26,0,102,0,464,30.8274,36.9815,33.5369,37.3545,21.707,17.5119,5.94777,0.958945,16.6017,19.6638,17.8362,19.7691,19.1578,18.7191,13.4187,5.6202,26.2306,47.5046,40.4948,42.9456,44.0048,41.6875,37.6748,24.2211,25.6508,33.0895,24.2196,25.3548,26.3477,30.662,20.9329,5.8652,0.170358,0.200183,0.179531,-0.224842,0.235869,0.363601,0.064285,0,0.444844,0.0698703,0.0985083,0.255193,0.568236,1.07306,2.55019,0,0.567895,0.228342,0.290824,0.300708,0.900244,1.61356,2.33415,0,0.530819,0.613012,0.754537,0.552501,0.375318,0.591203,0.176728,0,1.30489,0.746815,0.286912,0.807031,0.847348,1.15977,0.00697942,0,0.428484,0.502498,0.892949,1.2312,0.881783,0.645291,0.185372,0,0.475821,0.71021,1.14405,1.39031,1.53712,1.95289,0.40144,0,1.61851,1.40651,0.829735,2.5274,1.51739,2.25127,0,0,3.5,1.22222,1.1875,0.328889,0.298611,0.120816,0.0555556,0,0,0,0.291667,0.101852,0.0989583,0.0274074,0.0248843,0.010068,0.00462963,0,0,0,0.559466,16.005,15.999,15.0104,8.004,8.0039,7.99298,7.03722,6.10927,24.441,24.4361,24.428,20.6924,20.6883,20.5841,20.5725,20.4703,3.51378,3.46892,3.46569,3.02196,2.76605,2.659,2.57628,2.57261,1.18185,1.05347,0.968851,0.967688,0.638295,0.623574,0.418397,-0.0341447,16.3896,16,15.6446,8.48119,8.36821,7.94979,7.55127,6.68889,25.301,24.9317,24.429,21.6541,21.6479,20.7937,19.8721,19.6751,5.33487,4.79748,4.26652,3.978,3.53798,3.01631,2.91154,2.66,4.40044,3.42393,3,2.39395,2.24218,1.77386,1.64669,0.86792,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,3.90689,-0.448578,0,-0.363745,"21548-32-3","FOSTHIETAN","Fosthietan","diethyl 1,3-dithietan-2-ylidenephosphoramidate","CCOP(=O)(N=C1SCS1)OCC",-5.1904,30684,"N-diethoxyphosphoryl-13-dithietan-2-imine","N-diethoxyphosphoryl-13-dithietan-2-imine","<I>N</I>-diethoxyphosphoryl-13-dithietan-2-imine","N-diethoxyphosphoryl-13-dithietan-2-imine","N-diethoxyphosphoryl-13-dithietan-2-imine","diethoxyphosphoryl(13-dithietan-2-ylidene)amine","InChI=1S/C6H12NO3PS2/c1-3-9-11(810-4-2)7-6-12-5-13-6/h3-5H21-2H3","RHJOIOVESMTJEK-UHFFFAOYSA-N","C6H12NO3PS2",241.3,"CCOP(=O)(N=C1SCS1)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/30684","Blind"
"Row323",0,0,0,0,0,0,0,0,0,0,0,0,0,13,1,0,0,13,22,0,0,0,0,10,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,206.286,5.73016,36,14,35,13,0,0,0,186.117,46.7905,1.29974,3,0.0240563,7.45472,1.55556,1.70315,13,55.688,54.5714,0.35946,20.597,0.57214,35.0431,0.97342,35.3846,0.982906,44.928,1.248,20.4774,0.568818,56,176,72,3,208,32,1402,2402,1177,3209,14.9163,115.486,382,4.1978,33.85,23.0673,382,-24.5891,630.5,11.5337,4.35984,382,1261,23.0673,91,382,325.5,325.665,408.763,323.529,317.335,317.429,626.38,3.37951,1.72265,1.72237,1.56894,1.72599,1.73641,1.73626,2.00125,1.7557,2.97707,16.3326,689.422,33,2.35714,10.9747,6.55775,5.54757,3.17056,1.96836,1.44908,0.783907,0.504442,0.369838,0.243889,0.16403,0.120756,9.52533,4.96067,3.59226,1.63877,0.934233,0.600502,0.680381,0.38159,0.239484,0.126059,0.0778527,0.0500419,10.9747,6.55775,5.54757,3.17056,1.96836,1.44908,1.14477,42.9474,2.58625,66.2312,31.0383,13.8442,8.17717,9.22131,8.08614,197,110,7.85714,1.30612,9.79592,40,204,36,0.539286,0.254634,0.110552,0.0629095,1,2,0.543908,2.50274,3.1367,6.26121,285.439,2391.78,3.37878,3.77589,1.53062,3.69026,3.00604,1.80129,48.6009,0.610271,0.970811,1.60485,1.29974,46.7905,0.251403,3.87019,0.253395,1.98928,71.614,0.384779,3.18065,0.387827,3.30718,119.059,0.639697,1.86274,0.644765,3.59231,129.323,0.694848,1.57761,0.700354,4.19716,151.098,0.811841,0.972765,0.818274,4.30827,155.098,0.833333,0.861654,0.839936,2.10492,0.00000000000000177636,48.2858,48.3102,60.6361,93.108,47.9944,47.0791,47.0929,1,0.997087,-0.473684,-4.3253,1.03488,1.14451,1.14286,95.5717,95.6232,121.746,190.541,94.954,93.0137,93.0429,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,13,12,12,8,7,6,3,2,13,12,12,8,7,6,3,2,105,105,1,0,26.3067,14.2665,14.2665,0,0,0,0,0,0,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,28,56,120,245,522,998,14,26,0,86,0,320,17.1984,21.2817,20.7938,17.1924,17.6081,14.4228,10.3403,9.27603,18.6411,25.0435,27.03,26.3151,25.844,23.9397,18.4994,14.7157,36.7554,68.0226,80.851,80.2837,75.183,79.1148,69.0108,44.1418,18.2132,24.2887,26.3794,26.1598,25.5929,23.7747,18.558,14.6032,0.737891,0.663265,0.795319,0.885588,0.784532,0.74569,0.871151,0.784532,0.422914,0.707785,0.598132,0.64839,1.04759,0.565523,0.766305,1.24397,0.541014,0.68563,0.658797,0.759999,0.964086,0.620501,0.833277,1.09962,0.902165,0.9805,1.00625,0.910148,1.00296,1.02907,0.943856,1.0375,0.0719387,0.0562027,0.0115962,0.0654309,0.0501894,0.0150929,0.064708,0.060251,0.681671,0.702442,0.570315,0.63853,0.539577,0.642277,0.671945,0.402205,0.753493,0.61107,0.677269,0.821864,0.451942,0.788387,0.856059,0.280092,0.711649,0.79298,0.304992,0.550681,0.660817,0.330408,0.566414,0.660817,3.5,1.33333,0.5,0.56,0.222222,0.122449,0.125,0.0493827,0.04,0,0.269231,0.102564,0.0384615,0.0430769,0.017094,0.00941915,0.00961538,0.00379867,0.00307692,0,0.496338,8.01377,8.00939,8.00854,8.00543,6.14819,6.14462,6.14222,5.99926,20.7368,20.727,20.7262,20.5822,20.5794,20.5794,20.5787,20.4334,3.48576,3.47979,3.47768,3.47158,2.61369,2.60975,2.60762,2.46925,1.06323,0.951799,0.938871,0.923985,0.635028,0.621919,0.61368,0.607977,9.00389,8.85266,8.66438,8.48046,7.24104,6.9585,6.74727,6,22.17,22.1023,22.031,20.8248,20.6701,20.6565,20.5795,19.4073,4.92285,4.73209,4.44026,4.24155,3.53192,3.16285,2.91593,2.47,3.07288,2.89643,2.65475,2.10271,1.65054,1.40536,1.16048,1.064,4,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,3,0,0,0,1,3,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.158316,0,0.370053,"20324-33-8","TRIPROPYLENE GLYCOL METHYL ETHER","1-[2-(2-Methoxy-1-methylethoxy)-1-methylethoxy]-2-propanol","1-({1-[(1-methoxypropan-2-yl)oxy]propan-2-yl}oxy)propan-2-ol","COCC(C)OCC(C)OCC(C)O",-1.699,30111,"1-[2-(2-methoxy-1-methyl-ethoxy)-1-methyl-ethoxy]propan-2-ol","1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]-2-propanol","1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol","1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol","1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol","1-[2-(2-methoxy-1-methyl-ethoxy)-1-methyl-ethoxy]propan-2-ol","InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H5-7H21-4H3","HPFDGTFXAVIVTH-UHFFFAOYSA-N","C10H22O4",206.28,"CC(COC(C)COC(C)COC)O","https://pubchem.ncbi.nlm.nih.gov/compound/30111","Blind"
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"Row406",0,0,0,0,1,0,0,0,0,0,0,6,1,9,0.6,0,6,18,16,0,0,0,0,9,5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,229.715,7.41017,31,15,31,15,1,0,1,153.58,49.4411,1.59487,5,0.0120281,8.84101,1.62162,1.80291,17,58.5686,50.6667,0.281396,19.5082,0.629297,30.2431,0.975585,30.7206,0.990989,38.224,1.23303,17.8769,0.576674,72,179.605,138,9,319.653,32.8333,1495,2276.94,1317,2765.78,15.0867,119.537,380,3.61905,41.5798,28.4119,326.667,0,531.5,14.206,2.64532,570,2140,16.9966,75.0135,911,283.336,283.245,353.071,284.771,285.116,279.531,351.695,2.4419,2.68521,2.68555,2.41829,2.67783,2.6771,2.69553,2.75937,1.27619,1.30082,10.9123,56.425,31.0957,2.07305,11.4747,6.904,7.09779,3.73604,3.57479,2.23653,0.764979,0.460266,0.33799,0.186802,0.1324,0.079876,10.1826,5.21925,4.49505,1.59885,1.13868,0.591148,0.678843,0.34795,0.21405,0.0799424,0.0421733,0.0211124,11.1414,6.71155,6.82562,3.57891,3.35257,2.10532,1.04385,46.6592,2.58247,88.3316,30.3387,12.304,4.83783,4.51446,3.96832,181,95,6.33333,1.06667,9.2,36,220,37,0.577619,0.262423,0.153212,0.081315,1,2,0.520919,2.14926,2.81376,6.51301,295.445,2474.94,3.5899,3.87688,1.9656,4.14611,2.67311,1.86241,28.9401,0.42075,0.627803,1.23431,1.59487,49.4411,0.321924,3.35932,0.313491,2.54088,78.7673,0.512875,2.41331,0.49944,3.15502,97.8056,0.636838,1.79918,0.620156,3.5981,111.541,0.726272,1.3561,0.707248,3.66261,113.541,0.739295,1.29158,0.719929,3.66261,113.541,0.739295,1.29158,0.719929,2.31779,1.79176,39.8579,39.8474,49.33,48.8128,40.0349,40.0795,39.3296,1.36134,1.37355,-0.4553,-0.430009,0.998959,1.03193,1.04495,78.6717,78.6424,99.1153,98.0557,79.413,79.4601,78.0121,0,0,43.3048,0,0,0,0,0,0,0,0,0,43.3048,0,0,0,0,0,0,0,21,20,27,28,30,20,20,4,3,43.75,78.375,116.438,128.25,100.125,113.063,20.25,15.1875,203,679.938,3.34945,5.3777,29.0436,15.135,15.3362,12,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,36,77,187,407,991,1728,15,30,0,114,0,498,19.9837,30.8656,26.3671,29.7437,22.1392,25.2116,9.83886,4.5951,18.1277,25.1794,28.2157,25.7861,22.8523,22.5292,17.36,10.8154,32.5022,56.1686,66.8972,75.9492,52.6886,47.9135,52.889,30.3297,24.9226,34.9808,39.6912,36.645,32.0754,32.8812,24.6022,11.1094,-0.284026,0.231252,-0.0462013,-0.303564,0.440955,0.157098,0.391862,0.391862,0.191998,0.704438,0.0128016,0.142181,0.0810439,0.555816,1.5631,3.13425,0.437956,0.690112,0.307797,0.268003,0.585982,0.710704,1.81935,2.88789,0.446374,0.626309,0.492363,0.762356,0.579638,1.08984,0.499825,0.622711,0.452192,0.476232,0.754998,0.786872,0.843167,1.39245,0.0323343,0,0.398877,0.323794,0.55137,1.16874,1.07624,1.58663,0.527156,0,0.777464,0.350347,1.00239,1.44336,2.00537,2.05792,1.05012,0,2.37114,1.42096,2.2773,2.7405,1.16821,2.27574,0,0,5.5,0.888889,1.4375,0.813333,0.666667,0.282449,0.09375,0,0,0,0.392857,0.0634921,0.102679,0.0580952,0.047619,0.0201749,0.00669643,0,0,0,0.691613,17.0011,7.09403,7.03361,7.02513,7.00735,7.00518,6.1856,6.10469,22.4558,20.7722,20.6905,20.5993,20.5849,20.5786,20.5785,20.5785,3.29795,3.08944,2.99741,2.97922,2.94765,2.94303,2.64588,2.56818,1.063,0.958887,0.879817,-0.00558052,-0.00654688,-0.0194673,-0.0264419,-0.0641905,17.0927,9.16023,8.42679,8.09958,7.78821,7.5432,6.77709,6.51114,22.9675,22.3962,21.7154,21.5332,21.0286,20.5795,20.5795,20.5154,5.39467,4.67709,4.45627,4.15565,3.77435,3.1581,2.84276,2.73411,3.58352,3.05332,2.85851,2.48211,2.1322,2.0473,1.5193,1.34449,4,1,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,2,4,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.586034,0.4,0.0371971,"5915-41-3","TERBUTHYLAZINE","Terbuthylazine","N-tert-butyl-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine","CCNc1[n]c(Cl)[n]c(NC(C)(C)C)[n]1",-5.9508,22206,"N2-tert-butyl-6-chloro-N4-ethyl-135-triazine-24-diamine","N2-tert-butyl-6-chloro-N4-ethyl-135-triazine-24-diamine","2-<I>N</I>-<I>tert</I>-butyl-6-chloro-4-<I>N</I>-ethyl-135-triazine-24-diamine","2-N-tert-butyl-6-chloro-4-N-ethyl-135-triazine-24-diamine","N2-tert-butyl-6-chloranyl-N4-ethyl-135-triazine-24-diamine","tert-butyl-[4-chloro-6-(ethylamino)-s-triazin-2-yl]amine","InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(23)4/h5H21-4H3(H21112131415)","FZXISNSWEXTPMF-UHFFFAOYSA-N","C9H16ClN5",229.71,"CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/22206","Blind"
"Row428",0,0,0,0,1,0,0,0,0,0,0,0,1,3,0.333333,0,0,9,16,0,0,0,0,8,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128.217,5.12868,25,9,25,9,1,0,0,116.096,28.0964,1.12386,1,0.051031,5.95064,1.86207,1.93708,8,27.183,20.8889,0.346944,14.3423,0.573693,23.6,0.944,23.7652,0.950607,30.52,1.2208,14.4286,0.577143,38,62,50,4,74,19,399,543,343,595,9.09854,5.47723,94,2.61111,18.6833,14.4143,75,0,101.5,7.20714,2.0355,166,527,6.06984,22.6857,250,92.125,92.1304,94.8882,92.0596,91.8541,91.8571,102.11,2.07786,2.92005,2.91998,2.88664,2.92077,2.92304,2.923,2.98059,1.10648,2.6185,5.23701,35.5494,17.8333,1.98148,6.5271,4.43185,3.29271,2.42167,1.88406,1.3093,0.725233,0.492428,0.329271,0.220152,0.157005,0.109108,5.97431,4.04097,3.01632,2.26209,1.65839,1.14972,0.663812,0.448997,0.301632,0.205645,0.138199,0.09581,6.5271,4.43185,3.29271,2.42167,1.88406,1.3093,1.34699,27.2982,2.13364,38.4051,8.87784,7.07263,3.88784,2.35456,3.05525,81,42,4.66667,0.814815,3.23457,15,53,15,0.514815,0.284215,0.157535,0.077742,1,2,0.704428,1.89106,2.33345,4.9761,84.0042,467.754,2.41938,3.14212,0.986427,3.12799,2.38259,1.50283,12.688,0.45031,0.650194,1.33845,1.12386,28.0964,0.242009,3.52,0.242009,1.51366,37.8416,0.325949,3.13019,0.325949,2.57288,64.322,0.554039,2.07098,0.554039,3.38347,84.5866,0.72859,1.26039,0.72859,3.60386,90.0964,0.776048,1.04,0.776048,3.60386,90.0964,0.776048,1.04,0.776048,2.14896,1.79176,21.0786,21.0801,21.8268,23.853,21.0611,21.0063,21.0071,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,41.9072,41.9109,43.7719,48.7874,41.8635,41.7264,41.7285,0,0,22.5048,0,0,0,0,0,0,0,0,0,22.5048,0,0,0,0,0,0,0,10,11,12,12,6,4,2,0,0,11,12,12,6,4,2,0,0,75,75,1,0,17.7006,9.17613,9.49197,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,40,86,183,395,741,9,18,0,58,0,228,10.7027,13.1226,11.6062,8.35105,5.47629,2.3954,0.363839,0.0140857,14.242,21.6351,23.6398,18.4877,11.6994,5.81004,1.84419,0.247412,24.7392,47.2001,67.3085,61.2864,45.7503,26.2467,10.5525,1.74928,14.2922,21.8816,24.0965,18.844,11.7861,5.81211,1.86846,0.263222,1.01231,1.02341,0.998441,0.723815,0.457511,0.12463,0,0,0.931269,0.953936,0.994462,1.02738,0.940336,0.831535,0,0,0.978822,0.998364,1.02585,0.909434,0.7329,0.512233,0,0,0.939955,0.939969,0.948717,1.0666,1.15093,1.25635,0,0,0.0210577,0.018952,0.0335723,0.0567436,0.0945727,0.141859,0,0,0.105874,0.095287,0.0314408,0.19905,0.33175,0.497625,0,0,0.138863,0.124976,0.0555877,0.0490705,0.0817841,0.122676,0,0,0.131532,0.118379,0.147973,0.473514,0.78919,1.18379,0,0,1,0.444445,0.1875,0.151111,0.0902778,0.04,0,0,0,0,0.125,0.0555556,0.0234375,0.0188889,0.0112847,0.005,0,0,0,0,0.239167,8.00606,6.21765,6.13824,6.098,6.06282,5.9315,5.9,5.85827,20.7974,20.7188,20.6775,20.6452,20.5138,20.4795,20.4387,20.3671,3.47223,2.68741,2.60742,2.568,2.5305,2.39951,2.37,2.32758,1.2062,1.162,1.13828,1.00897,0.964,0.927262,0.85251,0.634234,8.50946,8.0947,7.32571,7,6.46337,5.20678,5,4.54158,22.7181,22.0125,21.5795,21.2965,19.9823,19.5795,19.1895,18.4485,4.63957,4.24991,3.6865,3.47,2.77883,1.61063,1.47,0.988465,3.21031,2.57342,2.064,1.99397,1.08935,0.922584,0.53901,0.064,0,2,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,6,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.198853,0,1.88186,"4442-79-9","CYCLOHEXANEETHANOL","Cyclohexaneethanol","2-Cyclohexylethanol","OCCC1CCCCC1",-0.7799,20508,"2-cyclohexylethanol","2-cyclohexylethanol","2-cyclohexylethanol","2-cyclohexylethanol","2-cyclohexylethanol","2-cyclohexylethanol","InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H1-7H2","QJQZRLXDLORINA-UHFFFAOYSA-N","C8H16O",128.21,"C1CCC(CC1)CCO","https://pubchem.ncbi.nlm.nih.gov/compound/20508","Blind"
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"Row441",0,0,0,0,0,0,0,0,0,0,0,0,0,11,1,0,0,11,24,0,0,0,0,10,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172.317,4.78659,36,12,35,11,0,0,0,186.117,40.8589,1.13497,4,0.0625,5.54518,1.41176,1.5874,9,43.8728,39.3333,0.357909,19.9572,0.554367,33.7255,0.936819,33.9838,0.943995,43.712,1.21422,18.7068,0.519632,54,78,96,6,136,25,866,1018,691,915,12.5902,118.828,236,3.57576,27.6857,19.7071,236,-17.8362,338,9.85357,3.92012,236,676,19.7071,66,236,217,217.052,248.871,214.562,215.119,211.306,232.353,3.34676,2.03449,2.03434,1.93437,2.0417,2.04006,2.05123,1.98773,1.01432,0.931944,5.94312,138.847,22.5,1.875,9.82843,5.20711,6.32843,2.10355,1.31066,0.8125,0.819036,0.473373,0.395527,0.233728,0.163833,0.116071,9.41421,4.70711,5.35355,1.43566,0.875,0.40625,0.784518,0.427919,0.334597,0.159518,0.109375,0.0580357,9.82843,5.20711,6.32843,2.10355,1.31066,0.8125,1.28376,32.0962,2.21849,54.7166,17.5098,11.9221,4.24142,11.0342,4.21388,126,72,6,1,6.66667,30,112,16,0.602778,0.194444,0.0669904,0.0344938,0.75,2,0.597494,1.79248,2.73722,5.80644,180.656,1370.32,1.79248,3.56241,1.45915,3.36852,2.57393,1.69779,37.4863,0.660949,1.03493,1.76493,1.13497,40.8589,0.219533,4.03496,0.221273,1.79167,64.5,0.346556,3.37826,0.349302,2.20969,79.5489,0.427413,2.96023,0.430799,2.20969,79.5489,0.427413,2.96023,0.430799,2.20969,79.5489,0.427413,2.96023,0.430799,2.20969,79.5489,0.427413,2.96023,0.430799,2.15976,0.00000000000000544009,37.2422,37.2509,42.5708,39.8076,36.8352,36.9282,36.2916,0.285714,0.284935,-0.193549,0.0548446,0.322368,0.313993,0.371335,74.1987,74.2168,85.3352,79.5604,73.348,73.5424,72.2119,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,9,8,7,6,9,0,0,0,9,8,7,6,9,0,0,0,78,78,1,0,22.0372,12.3165,12.3165,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,27,52,125,244,580,1051,12,22,0,86,0,364,13.7066,20.0434,15.5975,11.9166,10.9429,8.51863,10.6374,4.53177,18.3028,26.7489,32.3116,29.4092,21.3799,17.3624,17.5577,18.9928,34.5386,63.7361,85.7016,108.862,70.4063,63.0675,41.5776,50.502,19.84,29.7822,35.7298,31.1394,23.6478,19.6289,17.8991,19.5902,0.236303,-0.0397423,0.990807,0.46634,-0.762717,0.972422,0.972422,0,0.162012,0.933666,0.77527,0.836604,0.578542,0.019201,1.6597,0,0.451407,0.909277,0.907036,0.947239,0.519118,0.467452,1.57427,0,0.849101,1.06421,0.964704,0.963661,1.04823,0.798054,1.12944,0,0.105888,0.00982953,0.0245083,0.0471598,0.000000273515,0.141798,0,0,0.686561,0.44965,0.196143,0.0976344,0.780996,1.13483,0,0,1.38918,0.471983,0.408717,0.291513,0.730388,2.36472,0,0,2.23476,3.0728,0,1.5364,5.26766,0,0,0,5.5,1.11111,0.625,0.4,0.166667,0.367347,0,0,0,0,0.5,0.10101,0.0568182,0.0363636,0.0151515,0.0333952,0,0,0,0,0.742739,7.02262,7.01773,6.18897,6.18213,6.08892,5.999,5.999,5.999,20.7761,20.7682,20.6812,20.5785,20.5785,20.5785,20.5785,20.4815,2.98029,2.96829,2.65081,2.64317,2.54313,2.469,2.469,2.469,1.063,1.063,1.063,0.974392,0.879967,0.87907,-0.0162529,-0.0193072,8.47283,8.30278,7.4626,7,6,6,6,6,22.4033,22.391,21.7264,20.5795,20.5795,20.5795,20.5795,19.8339,4.74951,4.60837,3.88808,3.20634,2.47,2.47,2.47,2.47,3.05704,2.9947,2.36245,1.43596,1.26346,1.064,1.064,1.064,6,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,6,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.807328,0,2.01366,"4062-60-6","1,2-Ethanediamine, N,N'-bis(1,1-dimethylethyl)-","N,N'-Di-tert-butylethane-1,2-diamine","N,N'-di-tert-butylethane-1,2-diamine","CC(C)(C)NCCNC(C)(C)C",-0.5751,77680,"NN'-ditert-butylethane-12-diamine","NN'-ditert-butylethane-12-diamine","<I>N</I><I>N</I>&apos;-di<I>tert</I>-butylethane-12-diamine","NN'-ditert-butylethane-12-diamine","NN'-ditert-butylethane-12-diamine","tert-butyl-[2-(tert-butylamino)ethyl]amine","InChI=1S/C10H24N2/c1-9(23)11-7-8-12-10(45)6/h11-12H7-8H21-6H3","KGHYGBGIWLNFAV-UHFFFAOYSA-N","C10H24N2",172.31,"CC(C)(C)NCCNC(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/77680","Blind"
"Row457",0,0,0,0,0,0,0,0,0,0,0,0,0,11,1,0,0,11,22,0,0,0,0,10,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190.351,5.59857,34,12,33,11,0,0,0,172.974,41.647,1.22491,0,0.03125,6.93147,1.71429,1.7818,9,46.09,47.6667,0.443813,19.6397,0.577638,32.0157,0.941638,32.1215,0.944749,41.416,1.21812,21.4248,0.630142,42,62.0237,36,0,56.0237,25,1054,1260.49,891,1261.67,13.404,15.5563,286,4.33333,25.2385,17.7936,286,-21.6151,500.5,8.89679,4.89129,286,1001,17.7936,66,286,246.813,246.797,283.993,282.603,278.817,284.439,259.602,2.72724,1.53886,1.53888,1.45422,1.46284,1.47213,1.45864,1.56728,1.10808,2.59216,5.75814,72.3089,22.1481,1.84568,9.07107,5.91421,3.82843,2.45711,1.56066,0.978553,0.755922,0.537656,0.382843,0.273012,0.195083,0.139793,9.03592,6.25539,4.32849,2.92645,1.89254,1.21323,0.752993,0.568671,0.432849,0.325161,0.236567,0.173318,8.83537,5.58088,3.47487,2.08926,1.30055,0.794628,1.70601,41.1924,2.58607,47.384,14.4902,12.3117,11.3117,11.4191,11.6055,182,102,8.5,1.5,9,36,140,30,0.472222,0.232143,0.109127,0.0530152,0.833333,2,0.597494,2.58496,3.23639,5.76317,213.602,1648.27,2.58496,3.55065,0.650022,3.55034,3.1683,1.6837,37.6615,0.508846,0.847694,1.24237,1.22491,41.647,0.24077,3.86255,0.242826,1.53546,52.2057,0.301813,3.552,0.30439,3.15292,107.199,0.619743,1.93454,0.625035,3.77114,128.219,0.741262,1.31632,0.747591,4.30055,146.219,0.845324,0.786908,0.852541,4.4182,150.219,0.868449,0.669261,0.875864,1.94188,0.00000000000000821565,42.8706,42.8682,49.324,45.565,48.9621,48.3034,49.2698,0.875,0.874671,-0.0628656,-0.435992,0.270349,0.357556,0.261124,85.208,85.2046,98.711,91.9646,97.6538,96.2493,98.2785,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,9,8,7,6,5,4,3,2,9,8,7,6,5,4,3,2,78,78,1,0,22.8286,12.2535,12.2535,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,21,40,77,148,286,595,12,22,0,62,0,196,16.5452,17.7286,17.1163,13.3327,12.0664,10.7167,9.3528,7.98894,18.7264,25.7047,26.2134,23.3128,21.0956,18.4413,15.5396,12.6379,32.5044,59.4967,75.778,66.6092,62.6672,56.1771,47.9376,39.6981,22.108,31.7214,31.7449,27.2445,24.3228,21.6085,18.6309,15.6533,0.480106,0.501474,0.379567,0.396404,0.414973,0.439732,0.474394,0.526388,0.865642,0.850055,0.861193,0.927831,0.914449,0.896605,0.871623,0.715281,0.957055,0.945656,0.962606,0.975718,0.9621,0.943943,0.918523,0.842023,0.782305,0.805954,0.881085,0.724576,0.750113,0.784162,0.83183,0.938139,0.637943,0.701737,0.652583,0.445167,0.508762,0.593555,0.712267,0.794613,0.112252,0.123477,0.052273,0.115617,0.132134,0.154156,0.184988,0.336752,0.269074,0.295982,0.245848,0.213253,0.243718,0.284337,0.341205,0.753397,1.6464,1.81104,2.41933,1.15555,1.32063,1.54074,1.84888,2.31111,0.5,0.222222,0.125,0.08,0.0555556,0.0408163,0.03125,0.0246914,0.02,0.0165289,0.0454545,0.020202,0.0113636,0.00727273,0.0050505,0.00371057,0.00284091,0.00224467,0.00181818,0.00150263,0.10146,16.002,8.00606,6.19359,6.15358,6.10165,6.09608,6.03453,5.96317,24.4342,20.773,20.7329,20.6808,20.679,20.6137,20.5423,20.4794,3.47224,2.7463,2.66038,2.61975,2.56925,2.53654,2.49107,2.42514,1.16484,1.0976,1.02633,0.978215,0.95984,0.907934,0.875685,0.634323,16.198,8.47769,7.87664,7.52284,6.98555,6.63249,6.32208,5.63156,24.9171,22.4515,22.0901,21.6065,21.4623,20.8676,20.1881,19.6145,4.48135,4.33004,4.09747,3.77399,3.33417,2.84426,2.36599,1.87807,3.84519,2.92839,2.56724,2.26023,1.95061,1.33456,0.827613,0.776653,1,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,6,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,-0.235004,0,2.89445,"3547-33-9","ETHANOL, 2-(OCTYLTHIO)-","2-Hydroxyethyl octyl sulfide","2-(octylsulfanyl)ethanol","CCCCCCCCSCCO",-3.2269,19079,"2-octylsulfanylethanol","2-(octylthio)ethanol","2-octylsulfanylethanol","2-octylsulfanylethanol","2-octylsulfanylethanol","2-(octylthio)ethanol","InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H2-10H21H3","KXPXKNBDCUOENF-UHFFFAOYSA-N","C10H22OS",190.35,"CCCCCCCCSCCO","https://pubchem.ncbi.nlm.nih.gov/compound/19079","Blind"
"Row459",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,12,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,132.208,6.00945,22,10,22,10,1,0,0,98.1075,21.8687,0.99403,2,0.0416667,6.35611,1.76471,1.88818,11,31.9695,25,0.332963,14.2206,0.646393,20.5569,0.934403,20.8097,0.945896,26.56,1.20727,16.7444,0.761107,44,86,64,5,125,20,516,746,440,854,10.1085,9.69536,125,2.77778,22.2429,16.7643,96.8333,0,143.5,8.38214,1.78343,209,653,7.4881,29.3143,326,95.5,95.5,95.5,95.5,95.5,95.5,95.5,2.17383,3.55124,3.55124,3.55124,3.55124,3.55124,3.55124,3.55124,0.474815,0.686422,2.58437,29.4391,19.8333,1.98333,7.39734,4.8637,3.70325,3.12103,2.04798,1.4714,0.739734,0.48637,0.308604,0.222931,0.146284,0.0919628,6.30096,3.57895,2.29926,1.62367,0.889422,0.544197,0.630096,0.357895,0.191605,0.115976,0.0635302,0.0340123,7.39734,4.8637,3.70325,3.12103,2.04798,1.4714,1.07369,29.1822,2.18218,46.4295,17.6096,7.07263,3.21081,1.71945,2.27089,100,52,5.2,1.04,4.8,21,40,14,0.54,0.324026,0.146889,0.0768577,0.75,2,0.664386,1.92193,2.45725,5.28735,110.576,660.919,1.37095,3.2888,1.76096,3.86198,2.47134,1.58427,16.7033,0.497925,0.725707,1.46311,0.99403,21.8687,0.222905,3.4654,0.211476,1.88538,41.4783,0.422784,2.57405,0.401107,3.33421,73.3526,0.747676,1.12522,0.70934,3.51603,77.3526,0.788447,0.943404,0.748021,3.69785,81.3526,0.829219,0.761586,0.786702,3.69785,81.3526,0.829219,0.761586,0.786702,2.21432,1.79176,20.1256,20.1256,20.1256,20.1256,20.1256,20.1256,20.1256,-0.0000000000000106581,-0.0000000000000177636,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,-0.0000000000000106581,40.2512,40.2512,40.2512,40.2512,40.2512,40.2512,40.2512,0,0,26.0857,0,0,0,0,0,0,0,0,0,26.0857,0,0,0,0,0,0,0,12,14,14,16,12,6,0,0,0,38.25,57.375,92.8125,81,59.0625,0,0,0,94,375,3.98936,3.16841,19.5687,10.1658,10.4601,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,22,48,106,234,518,948,10,20,0,68,0,284,11.0071,13.6297,13.0006,8.40615,4.55344,2.7418,1.68546,0.468908,14.2206,19.3012,20.3266,16.8378,11.2059,6.05081,4.06116,2.62454,21.2227,34.1424,41.2565,39.1834,34.6423,18.2282,10.2311,10.7986,20.9078,28.1491,28.942,22.7708,14.4475,7.57509,5.00648,3.06046,1.02941,1.02572,0.950486,0.860207,0.749865,0.529183,0.529183,0,0.468221,0.323069,0.756494,0.774459,0.335431,1.59354,2.70072,0,0.697228,0.640934,0.925778,0.982632,0.775016,1.51721,2.14053,0,0.920174,0.91574,1.00588,1.03929,1.00128,1.20718,1.36873,0,0.0219477,0.0315914,0.0217663,0.0498811,0.0931114,0.0399049,0.0199524,0,0.205382,0.295626,0.203685,0.466778,0.871319,0.373422,0.186711,0,0.503905,0.725317,0.49974,1.14524,2.13778,0.91619,0.458095,0,0.0386341,0.0965853,0.140488,0.193171,0.257561,0.386341,0.386341,0,2,0.888889,0.25,0.382222,0.180556,0.0408163,0,0,0,0,0.222222,0.0987655,0.0277778,0.0424691,0.0200617,0.00453515,0,0,0,0,0.415831,6.322,6.23263,6.15844,6.148,6.08625,5.91234,5.85,5.84042,20.9015,20.8121,20.7379,20.7275,20.6658,20.4918,20.4295,20.4199,2.792,2.70263,2.62844,2.618,2.55625,2.38234,2.32,2.31042,1.53,1.51981,1.26564,1.232,1.18045,1.13765,1.07056,0.937901,8.6286,7.89982,7.22474,7.22474,6.69367,5.30633,4.77526,4.77526,23.2081,22.4793,21.8042,21.8042,21.2732,19.8858,19.3548,19.3548,5.0986,4.36982,3.69474,3.69474,3.16367,1.77633,1.24526,1.24526,4.00066,3.24534,2.60674,2.52508,1.88935,1.26143,0.577082,0.561203,1,1,0,0,0,0,0,4,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.960253,0.6,3.7399,"3454-07-7","P-ETHYLSTYRENE","4-Ethylstyrene","1-ethenyl-4-ethylbenzene","CCc1ccc(C=C)cc1",-0.0246,18940,"1-ethyl-4-vinyl-benzene","1-ethenyl-4-ethylbenzene","1-ethenyl-4-ethylbenzene","1-ethenyl-4-ethylbenzene","1-ethenyl-4-ethyl-benzene","1-ethyl-4-vinyl-benzene","InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h35-8H14H22H3","WHFHDVDXYKOSKI-UHFFFAOYSA-N","C10H12",132.2,"CCC1=CC=C(C=C1)C=C","https://pubchem.ncbi.nlm.nih.gov/compound/18940","Blind"
"Row460",0,0,0,0,0,0,0,0,0,0,0,0,0,9,1,0,0,9,20,0,0,0,0,9,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.26,4.80867,30,10,29,9,0,0,0,147.207,32.2388,1.07463,3,0.102062,4.56435,1.41176,1.57844,8,32.4448,26.2,0.344624,16.7492,0.558307,28.1922,0.939739,28.3401,0.944669,36.536,1.21787,16.8797,0.562657,42,66,72,4,96,21,476,648,353,613,10.2022,46.8935,131,2.91111,21.2167,15.6429,131,-11.9885,153,7.82143,2.72894,131,306,15.6429,45,131,128.875,128.881,132.007,128.801,128.568,128.571,140.191,3.46947,2.50198,2.50194,2.4752,2.50257,2.50438,2.50436,2.55054,1.1694,2.63351,7.08069,91.4594,21.0833,2.10833,8.19867,4.45451,4.65863,1.74231,1.64025,0.408248,0.819867,0.494945,0.388219,0.217789,0.18225,0.102062,7.64588,4.06363,4.38224,1.58273,1.36783,0.35183,0.764588,0.451514,0.365186,0.197842,0.151982,0.0879574,8.19867,4.45451,4.65863,1.74231,1.64025,0.408248,1.35454,27.4341,1.98523,41.3738,20.4644,9.96104,3.96972,6.96104,3.95425,83,49,4.9,0.92,4.56,19,72,18,0.566429,0.221598,0.116485,0.0325346,1,2,0.664386,1.84644,2.45112,5.30055,110.3,694.371,2.32193,3.29159,1.68548,3.12799,2.34544,1.58926,27.0369,0.791933,1.15733,2.32996,1.07463,32.2388,0.219004,3.83226,0.221209,1.79137,53.7412,0.365073,3.11552,0.368749,2.98108,89.4323,0.607529,1.92581,0.613645,3.43892,103.168,0.700835,1.46797,0.707891,3.43892,103.168,0.700835,1.46797,0.707891,3.43892,103.168,0.700835,1.46797,0.707891,2.17533,0.00000000000000310862,26.6491,26.6505,27.4094,29.4823,26.6313,26.5757,26.5765,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,53.0481,53.0518,54.9371,60.0459,53.0039,52.8653,52.8674,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,8,9,4,3,0,0,0,0,8,9,4,3,0,0,0,0,55,55,1,0,18.2606,10.41,10.41,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,21,41,97,191,454,823,10,18,0,66,0,270,11.0383,14.8432,13.0111,12.4995,8.13693,5.69101,1.38462,0.0633856,15.6489,23.2179,28.1152,26.2183,20.4596,13.9572,5.54454,1.11336,28.4801,52.4564,71.0229,93.2144,63.0472,62.8981,30.3398,7.87177,15.7433,23.4833,28.6525,26.8243,20.8112,14.2572,5.49492,1.1845,1.00279,1.02926,0.989555,0.8969,0.870427,0.15566,0,0,0.313526,1.07609,0.509592,1.13583,0.884746,0.845774,0,0,0.587169,1.09952,0.729522,1.08992,0.95978,0.544181,0,0,0.850638,0.988735,0.891864,1.06207,0.984524,1.32569,0,0,0.0788718,0.0205159,0.0809575,0.0341427,0.107731,0.0610934,0,0,0.574274,0.109916,0.427573,0.259202,0.0973842,1.01383,0,0,1.14867,0.169097,0.906482,0.301454,0.349027,0.683924,0,0,0.131985,0.0989887,0.148483,0.26397,0.296966,1.18787,0,0,4,0.888889,0.875,0.24,0.166667,0,0,0,0,0,0.444444,0.0987655,0.0972222,0.0266667,0.0185185,0,0,0,0,0,0.685617,8.00606,6.23218,6.17225,6.07216,5.99931,5.999,5.999,5.9212,20.8118,20.7524,20.6551,20.5788,20.5785,20.5785,20.504,20.4055,3.47223,2.70205,2.64172,2.53941,2.46931,2.469,2.469,2.38884,1.1497,1.06331,1.063,1.063,1.00125,0.892622,0.837799,0.634234,8.50781,8.14345,7.58562,6.50674,6,6,6,5.11556,22.7489,22.2529,21.3769,20.5795,20.5795,20.5795,19.9196,18.9348,4.65743,4.34382,3.89811,2.80376,2.47,2.47,2.47,1.50981,3.23782,2.77889,2.10612,1.11385,1.064,1.064,1.064,0.912427,4,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,4,2,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.245218,0,2.59107,"3452-97-9","ISONONYL ALCOHOL","3,5,5-Trimethyl-1-hexanol","3,5,5-trimethylhexan-1-ol","CC(CCO)CC(C)(C)C",-0.5229,18938,"355-trimethylhexan-1-ol","355-trimethyl-1-hexanol","355-trimethylhexan-1-ol","355-trimethylhexan-1-ol","355-trimethylhexan-1-ol","355-trimethylhexan-1-ol","InChI=1S/C9H20O/c1-8(5-6-10)7-9(23)4/h810H5-7H21-4H3","BODRLKRKPXBDBN-UHFFFAOYSA-N","C9H20O",144.25,"CC(CCO)CC(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/18938","Blind"
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"Row564",0,0,0,0,2,0,0,0,0,0,0,11,3,2,0.153846,0,11,18.5,6,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,197.066,10.9481,18,12,19,13,2,0,2,75.0586,24.3296,1.35164,4,0.0138889,8.55333,1.89474,2.03965,18,40.52,29.6667,0.258909,14.292,0.794002,17.6941,0.983007,17.7571,0.986505,21.76,1.20889,19.5169,1.08427,62,119.21,118,10,211.306,24.6667,800,1125.21,759,1400.81,11.6805,11.3137,178,2.69697,31.9167,23.481,121.348,8.4366,190.5,11.7405,1.16366,516,2370,3.88622,24.6688,1152,112.412,112.115,125.4,121.946,120.814,123.551,114.652,2.02732,4.25934,4.26162,4.14755,4.17997,4.19011,4.1652,4.24179,0.350123,0.291838,2.45944,32.7507,21.358,1.77984,8.55204,5.78769,5.12214,4.53359,3.4488,2.76411,0.71267,0.445207,0.284563,0.188899,0.118924,0.0789746,7.73189,4.37193,3.36767,2.63506,1.60688,1.0801,0.644324,0.336302,0.187093,0.109794,0.0554096,0.03086,7.88538,5.40279,4.65273,3.96674,3.10901,2.47279,1.00891,41.077,2.37463,71.8175,17.5098,7.89802,2.96059,1.31332,1.94857,117,56,4.66667,0.722222,4,22,92,16,0.583433,0.356244,0.183286,0.0965432,1,2,0.597494,1.78416,2.28854,5.88503,151.044,1047.53,2.68872,3.56589,1.45915,4.18025,2.34578,1.73081,15.6726,0.402319,0.563689,1.30816,1.35164,24.3296,0.324141,2.81828,0.292899,1.89106,34.0391,0.4535,2.27886,0.40979,2.82189,50.794,0.676724,1.34804,0.611498,3.57243,64.3038,0.856714,0.597494,0.77414,3.9477,71.0586,0.946708,0.222222,0.855461,4.05881,73.0586,0.973354,0.111111,0.879538,2.3869,3.55535,19.1013,19.0478,21.5815,19.5101,20.8986,20.678,21.2142,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,36.9086,36.7733,43.1058,37.9395,41.4112,40.8621,42.1951,0,0,37.3548,0,0,0,0,0,0,0,0,0,37.3548,0,0,0,35.3087,0,0,0,18,24,29,35,29,25,21,18,5,73.5,135,243,288.563,372.094,478.406,615.094,192.217,230,2504.32,10.8883,25.644,24.3528,12.0712,12.4938,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,13,31,73,174,414,988,1705,12,26,0,98,0,458,17.4069,26.8137,37.0053,22.7814,12.6293,3.96768,0.254751,0,15.292,22.5841,24.7985,18.2522,10.4676,3.66816,0.507381,0,19.2672,30.5344,39.1719,33.0177,22.867,10.4833,2.11656,0,27.037,40.5775,47.4927,34.0834,19.7768,7.00245,0.920934,0,0.31656,0.370866,0.683533,0.555384,0.670908,0.988598,0,0,0.581365,0.340055,0.536184,0.753851,0.771853,0.654974,0,0,0.815042,0.723547,0.843162,0.986828,1.00091,0.898051,0,0,0.0609546,0.0885307,0.453691,0.219436,0.308261,0.492811,0,0,0.58586,0.829025,1.00385,1.61135,2.08786,3.47747,0,0,0.151127,0.257463,0.23194,0.227586,0.251934,0.261456,0,0,0.459921,0.76593,0.665821,0.615701,0.637893,0.593765,0,0,0.353656,0.510837,0.638546,1.04489,1.37926,2.29877,0,0,2,1.77778,0.875,0.706667,0.145833,0.04,0,0,0,0,0.181818,0.161616,0.0795455,0.0642424,0.0132576,0.00363636,0,0,0,0,0.504116,17.0021,17.0001,6.35124,6.23981,6.1929,6.14845,6.09081,5.90665,22.4575,22.4542,20.9296,20.8178,20.7713,20.727,20.6689,20.4849,3.30016,3.29159,2.81738,2.7054,2.65945,2.61558,2.55671,2.37379,1.57205,1.52806,1.46938,1.28615,1.23018,1.18495,1.13727,1.03649,17.1027,17.0822,8.80401,7.95574,7.57528,7.2077,6.73146,5.22266,23.6182,23.0423,22.8152,22.3316,21.9402,21.6316,21.0853,19.7442,5.38331,4.68094,4.22756,3.94317,3.56875,3.28058,2.61647,1.59789,4.30263,3.61247,3.15811,2.89182,2.51935,2.2382,1.58907,1.48293,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.20945,-0.807328,0.846154,4.49449,"2050-69-3","1,2-DICHLORONAPHTHALENE","Naphthalene, 1,2-dichloro-","1,2-DICHLORONAPHTHALENE","Clc1ccc2ccccc2c1Cl",-2.699,16309,"12-dichloronaphthalene","12-dichloronaphthalene","12-dichloronaphthalene","12-dichloronaphthalene","12-bis(chloranyl)naphthalene","12-dichloronaphthalene","InChI=1S/C10H6Cl2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H","MOXLHAPKZWTHEX-UHFFFAOYSA-N","C10H6Cl2",197.06,"C1=CC=C2C(=C1)C=CC(=C2Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/16309","Blind"
"Row565",0,0,0,0,2,0,0,0,0,0,0,12,2,3,0.2,0,12,21,8,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,223.104,10.1411,22,14,23,15,2,0,2,98.1075,29.0879,1.32218,4,0.00694444,9.93963,1.90909,2.03394,18,52.431,43,0.276369,16.9955,0.772521,21.4431,0.974688,21.5628,0.980125,26.592,1.20873,22.8402,1.03819,70,137.21,124,10,225.306,28.6667,1312,1846.77,1275,2408.01,14.0427,13.1909,301,3.30769,38.8048,27.3905,222,13.3037,391.5,13.6952,2.30481,593,2585,8.13312,49.3455,1419,209.49,209.136,224.952,220.841,219.493,222.751,212.157,1.86148,3.24544,3.24687,3.17542,3.19573,3.20208,3.18648,3.23445,0.3921,0.307915,3.48978,43.5494,25.358,1.81129,9.96626,6.75402,6.06371,4.62058,3.81836,3.00894,0.711875,0.450268,0.303186,0.192524,0.127279,0.0835817,8.88659,5.02663,3.89357,2.45276,1.71666,1.14082,0.634756,0.335109,0.194678,0.102198,0.057222,0.0316894,9.29959,6.36912,5.51938,4.271,3.48045,2.72351,1.00533,46.875,2.644,85.8822,19.303,9.56352,4.03052,2.29313,2.75328,166,80,5.71429,0.897959,6.28571,31,168,24,0.572109,0.315894,0.170862,0.0967419,0.75,2,0.543908,1.95021,2.67897,6.30808,243.786,1898.73,2.80735,3.78448,1.37878,4.53501,2.64369,1.81705,21.2781,0.357129,0.527499,1.06695,1.32218,29.0879,0.296491,3.13725,0.272166,1.82307,40.1075,0.408812,2.63636,0.375273,2.73216,60.1075,0.61267,1.72727,0.562406,3.45943,76.1075,0.775756,1,0.712113,3.27761,72.1075,0.734985,1.18182,0.674686,3.45943,76.1075,0.775756,1,0.712113,2.32584,3.58352,30.5306,30.474,33.1331,30.9621,32.4191,32.1882,32.7491,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,59.7672,59.6256,66.209,60.8435,64.452,63.8824,65.265,0,0,67.7833,0,0,0,0,0,0,0,0,0,67.7833,0,0,0,0,0,0,0,20,24,30,36,30,29,24,22,12,67.5,119.25,205.875,212.625,293.625,364.5,467.016,410.063,265,2624.52,9.90383,26.6047,28.3098,14.0865,14.3858,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,15,35,79,185,423,991,1742,14,30,0,110,0,486,19.5747,29.1494,28.5041,23.8549,21.5192,17.8327,16.6498,0.677346,17.9955,25.9909,27.4273,22.204,18.7971,14.6136,7.86788,1.7182,23.1377,36.2753,46.4824,39.8774,34.1365,29.0006,17.8877,6.10356,31.3536,45.8365,48.0309,39.0248,33.7659,27.3906,17.137,2.78428,0.404888,0.467572,0.488466,0.548165,0.592939,0.749648,2.01049,0,0.446448,0.622806,0.627467,0.564014,0.902139,0.567989,0.769855,0,0.782197,0.884299,0.859998,0.855363,1.02965,0.81918,0.911445,0,0.119339,0.200521,0.187743,0.224143,0.296544,0.343471,2.04205,0,0.569265,0.780029,0.905166,1.16379,1.29619,2.03277,1.94236,0,0.22768,0.214154,0.168743,0.216955,0.146975,0.169723,0.115489,0,0.70997,0.625512,0.50865,0.653979,0.396772,0.498715,0.272284,0,0.316285,0.474427,0.527141,0.677753,0.790711,1.18607,1.18607,0,3,1.33333,0.75,0.604445,0.305556,0.163265,0.0555556,0,0,0,0.230769,0.102564,0.0576923,0.0464957,0.0235043,0.0125589,0.0042735,0,0,0,0.477858,17.0021,17.0001,6.33157,6.28452,6.18101,6.14773,6.14773,6.11714,22.457,22.4547,20.9101,20.8628,20.7597,20.7258,20.7257,20.6963,3.29736,3.29443,2.79825,2.75061,2.64892,2.61369,2.6133,2.58621,1.52606,1.49838,1.2623,1.22937,1.22922,1.19767,1.0933,1.05867,17.0924,17.0924,8.69125,8.31068,7.53585,7.19966,7.19839,6.91576,23.4484,23.2918,22.8205,22.5034,22.0348,21.6102,21.5079,21.4084,5.23911,4.95524,4.2896,4.02133,3.86533,3.43312,2.98282,2.96942,4.15645,3.88062,3.23486,2.96723,2.78506,2.34962,1.96164,1.94283,0,0,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.835305,0.8,4.94736,"2050-67-1","3,3'-DICHLOROBIPHENYL","Clophen A 30","3,3'-dichlorobiphenyl","Clc1cc(ccc1)-c1cc(Cl)ccc1",-3.1878,16307,"1-chloro-3-(3-chlorophenyl)benzene","1-chloro-3-(3-chlorophenyl)benzene","1-chloro-3-(3-chlorophenyl)benzene","1-chloro-3-(3-chlorophenyl)benzene","1-chloranyl-3-(3-chlorophenyl)benzene","1-chloro-3-(3-chlorophenyl)benzene","InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H","KTXUOWUHFLBZPW-UHFFFAOYSA-N","C12H8Cl2",223.09,"C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/16307","Blind"
"Row600",0,0,0,0,1,0,0,0,0,0,0,7,1,7,0.5,1,6,18,11,0,0,0,0,9,2,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,214.654,8.58616,25,14,25,14,1,0,1,116.096,45.5133,1.82053,4,0.0138889,8.55333,1.68,1.84218,17,53.7988,47.5714,0.310525,16.9053,0.676212,24.9804,0.999216,25.3725,1.0149,31.28,1.2512,18.3148,0.732594,64,199.605,100,7,276.653,31.3333,1330,2365.16,1192,3445.56,14.3907,56,333,3.65934,36.7099,25.5151,287.667,0,482.5,12.7575,3.16255,465,1703,15.8499,69.9587,729,243.93,243.846,308.193,246.207,245.17,242.052,324.44,2.23251,2.63436,2.63465,2.42165,2.62343,2.62935,2.63529,2.75255,1.94836,4.32844,11.554,49.761,33.3457,2.38183,10.552,6.63023,5.72442,4.4559,2.72528,2.0707,0.753717,0.473588,0.318023,0.222795,0.136264,0.0900303,8.707,4.35408,3.05352,1.90733,0.94432,0.645058,0.621929,0.311006,0.16964,0.0953666,0.047216,0.028046,10.2187,6.43778,5.45225,4.26345,2.61417,1.91356,0.933017,45.7172,2.57157,77.0839,33.303,11.1415,5.0724,3.3903,4.03672,189,98,7,1,7.79592,35,176,30,0.569048,0.320813,0.133144,0.0712544,0.8,2,0.543908,2.27094,2.90652,6.28158,264.494,2091.77,3.09307,3.77916,1.95919,4.26037,2.85663,1.80835,28.0313,0.417757,0.63784,1.17388,1.82053,45.5133,0.392031,2.82332,0.374751,2.72489,68.1222,0.586773,1.91897,0.56091,3.78346,94.5866,0.814725,0.860391,0.778814,3.94346,98.5866,0.849179,0.700391,0.81175,3.94346,98.5866,0.849179,0.700391,0.81175,3.94346,98.5866,0.849179,0.700391,0.81175,2.25014,1.79176,35.9297,35.9146,45.8842,49.3805,36.4043,36.2148,35.8141,1.43277,1.44469,-0.401819,-2.26653,1.03285,1.1332,1.05937,70.4267,70.3844,92.1701,101.027,71.7757,71.2964,70.5688,0,0,41.4524,0,0,0,0,0,0,0,0,0,41.4524,0,0,0,0,0,0,0,18,20,20,23,18,16,14,8,2,43.25,62.375,99.8125,79.5,83.8125,86.0625,47.25,15.1875,167,578.75,3.46557,4.64268,27.2132,14.1511,14.3291,0,3,0,0,0,12,0,0,3,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,32,70,158,351,791,1430,14,28,0,100,0,424,18.7707,26.0428,26.1944,18.915,16.8509,13.9488,13.3144,8.89105,15.8779,21.3567,22.8882,19.9136,16.2333,14.1557,12.1939,8.22398,26.9978,43.6052,49.114,48.2798,46.1891,32.3289,30.6678,24.9713,24.2449,33.1404,34.3679,27.2895,21.1811,19.2028,16.233,11.3782,0.20923,0.536056,0.274532,-0.0645304,-0.355052,0.197038,-0.453693,0.314683,0.145046,0.230936,0.661841,0.276457,0.431782,0.820235,0.584649,0.194655,0.381882,0.458173,0.738021,0.366798,0.566325,0.973741,0.876763,0.764635,0.366329,0.46631,0.505683,0.418671,0.512471,0.44653,0.953922,1.67305,0.466103,0.638539,0.673531,0.551894,0.469516,0.732279,1.58644,2.9326,0.563287,0.602382,0.514449,0.898146,0.765808,0.620766,0.772021,1.38439,0.805243,0.87063,0.689482,1.06066,0.957746,0.979824,1.48818,2.77101,1.23154,0.823254,1.14873,1.62934,2.08464,1.05683,3.00997,2.7486,3.5,1.77778,0.625,0.662222,0.284722,0.202449,0.133681,0.0450995,0,0,0.269231,0.136752,0.0480769,0.0509402,0.0219017,0.015573,0.0102831,0.00346919,0,0,0.556227,17.0011,8.02284,8.01522,7.02654,7.00435,6.30034,6.148,6.14406,22.4559,20.8816,20.7275,20.7259,20.5922,20.5818,20.5804,20.4295,3.50605,3.48878,3.29587,2.98143,2.94322,2.76029,2.618,2.60361,1.2309,1.09357,1.08272,1.07439,0.649186,0.416203,-0.0116947,-0.0341856,17.0924,9.25864,8.76553,8.51876,7.69764,7.30352,7.22474,6.72854,23.3397,22.644,21.8042,21.5528,21.2774,20.7568,20.7032,19.3548,5.22134,5.02533,4.47992,4.20061,3.69474,3.34537,3.27412,2.71029,3.99791,3.207,2.93152,2.60674,2.11812,1.98877,1.68104,1.46854,2,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4,0,2,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.626479,0.428571,2.4965,"1746-81-2","MONOLINURON","Monolinuron","3-(4-chlorophenyl)-1-methoxy-1-methylurea","CN(OC)C(=O)Nc1ccc(Cl)cc1",-3.8239,15629,"3-(4-chlorophenyl)-1-methoxy-1-methyl-urea","3-(4-chlorophenyl)-1-methoxy-1-methylurea","3-(4-chlorophenyl)-1-methoxy-1-methylurea","3-(4-chlorophenyl)-1-methoxy-1-methylurea","3-(4-chlorophenyl)-1-methoxy-1-methyl-urea","3-(4-chlorophenyl)-1-methoxy-1-methyl-urea","InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H1-2H3(H1113)","LKJPSUCKSLORMF-UHFFFAOYSA-N","C9H11ClN2O2",214.65,"CN(C(=O)NC1=CC=C(C=C1)Cl)OC","https://pubchem.ncbi.nlm.nih.gov/compound/15629","Blind"
"Row605",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,3,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,192.003,13.7145,14,11,14,11,1,0,2,53.303,29.0383,2.07416,4,0.0392837,6.47389,1.60976,1.80135,14,36.0279,26.9091,0.282258,11.4244,0.816031,14.9647,1.06891,15.1134,1.07953,17.856,1.27543,14.2895,1.02068,52,169.21,92,7,252.306,25.1667,603,1211.77,505,1765.25,10.781,26.8514,148,2.69091,26.6667,19.6667,118.667,0,157.5,9.83333,1.55257,262,846,9.22937,34.7048,399,95.2773,95.0294,118.776,103.278,101.985,103.679,132.415,2.47051,4.00283,4.00504,3.69252,3.92402,3.93971,3.92293,4.28073,2.56608,3.55583,14.4281,46.1045,29.358,2.66891,8.43072,5.10906,4.80338,3.37655,2.50549,1.89819,0.766429,0.46446,0.320225,0.198621,0.131868,0.0949093,6.72516,3.41952,2.56401,1.5301,0.901913,0.610462,0.611378,0.310866,0.170934,0.0900057,0.0474691,0.0305231,7.76405,4.72416,4.28402,2.96281,2.13,1.50376,0.932597,38.5682,2.15386,56.7115,24.0537,8.46013,3.17472,1.89614,2.44169,89,47,4.27273,0.661157,4.44628,19,87,15,0.587121,0.327572,0.16007,0.0837272,0.666667,2,0.628988,1.49492,2.23974,5.62421,123.186,832.382,2.91398,3.43497,1.86763,3.88719,2.2554,1.67321,17.2782,0.503875,0.705173,1.62733,2.07416,29.0383,0.544778,1.73319,0.497411,2.80735,39.303,0.73735,1,0.673239,3.6645,51.303,0.962479,0.142857,0.878792,3.80735,53.303,1,-0.000000000000000888178,0.913051,3.80735,53.303,1,-0.000000000000000888178,0.913051,3.80735,53.303,1,-0.000000000000000888178,0.913051,2.30504,1.79176,17.8416,17.7943,22.4947,25.415,19.4547,19.1831,19.5599,1.93697,1.96343,-0.276474,-2.12273,1.0647,1.22315,0.990312,33.8004,33.6798,45.4008,53.5461,37.9069,37.2029,38.2062,0,0,28.0476,0,0,0,0,0,0,0,0,0,28.0476,0,0,0,0,0,0,0,15,17,19,20,11,7,2,0,0,44.25,70.875,109.688,81,68.3438,22.7813,0,0,113,450.438,3.98617,3.80477,21.2336,11.1655,11.477,0,6,0,0,0,3,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,11,26,58,136,309,719,1270,11,22,0,82,0,364,16.1793,25.6535,27.2334,23.9895,19.9629,0.562247,0.00704285,0,11.0821,15.0724,15.2773,11.0469,6.1207,1.36192,0.123706,0,16.0105,23.5578,27.717,21.8157,14.9531,5.67192,0.874641,0,19.1431,26.7897,27.9138,18.9025,10.9906,1.77538,0.131611,0,0.0401304,-0.112946,0.145004,-0.151509,-0.0364561,0,0,0,0.101543,0.0913755,0.0579123,0.455727,1.16675,0,0,0,0.703476,0.502612,0.53018,0.468148,0.461508,0,0,0,-0.0778825,-0.0414456,-0.0791867,-0.00249226,1.33228,0,0,0,0.697687,0.921328,1.25054,1.62474,0.992955,0,0,0,0.294501,0.603917,0.518556,0.599019,0.872963,0,0,0,0.748556,0.957319,0.974999,0.95405,0.607442,0,0,0,0.772837,1.23617,1.11946,1.41263,1.849,0,0,0,3,1.55556,0.9375,0.653333,0.125,0,0,0,0,0,0.3,0.155556,0.09375,0.0653333,0.0125,0,0,0,0,0,0.627139,17.0021,17.0001,8.02863,7.99917,7.04438,6.25504,6.16169,6.0243,22.457,22.4547,20.8447,20.7431,20.6339,20.5326,20.4115,20.3167,3.51528,3.45918,3.29823,3.29445,3.01761,2.70478,2.62224,2.46435,1.55063,1.45816,1.3612,1.21627,1.12336,0.651013,0.4119,-0.0312883,17.0928,17.0922,9.1722,8.60441,8,7.53818,7.22096,5.4646,23.3307,23.0285,22.2119,21.9379,20.9874,20.3727,19.0961,18.4797,5.34182,4.81048,4.36328,3.79135,3.46,3.39606,2.76657,1.65471,4.01415,3.35933,3.0266,2.43162,1.9389,1.65691,1.59298,0.907555,0,0,0,0,0,0,0,2,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,0.0673932,0.545455,1.73373,"1702-17-6","3,6-DICHLOROPICOLINIC ACID","Clopyralid","C6H3Cl2NO2","OC(=O)c1[n]c(Cl)ccc1Cl",-4.9208,15553,"36-dichloropyridine-2-carboxylic acid","36-dichloro-2-pyridinecarboxylic acid","36-dichloropyridine-2-carboxylic acid","36-dichloropyridine-2-carboxylic acid","36-bis(chloranyl)pyridine-2-carboxylic acid","36-dichloropicolinic acid","InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H(H1011)","HUBANNPOLNYSAD-UHFFFAOYSA-N","C6H3Cl2NO2",192,"C1=CC(=NC(=C1Cl)C(=O)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/15553","Blind"
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"Row688",0,0,0,0,1,0,0,0,0,0,0,8,1,11,0.578947,2,6,24,9,0,0,0,0,10,0,4,0,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,365.967,13.0703,28,19,28,19,1,0,4,134.606,56.8573,2.03062,7,0.00400938,11.0382,1.59441,1.78775,30,81.0687,72.6316,0.244288,21.5752,0.770541,29.2588,1.04496,29.2227,1.04367,35.16,1.25571,26.6635,0.952269,92,255.728,180,11,482.268,43,2677,4284.62,2397,5750.54,18.5425,609.702,690,4.03509,60.5972,39.0056,613.667,0,1045,19.5028,3.08187,948,3695,26.3257,133.485,1473,411.006,408.731,614.726,528.662,514.409,531.378,756.107,2.734,2.67037,2.67463,2.30525,2.41002,2.43345,2.39131,2.89391,5.12044,5.22227,21.6477,101.595,41.5278,2.18567,14.6294,8.86352,7.95733,6.6818,4.31463,3.3801,0.769968,0.466501,0.294716,0.202479,0.119851,0.078607,13.7423,7.76038,6.37029,4.57967,2.66305,1.83268,0.723277,0.408441,0.235937,0.138778,0.0739737,0.0426204,13.1294,7.53025,6.17237,4.96557,3.15333,2.28895,1.22532,77.0026,2.82716,129.771,46.3461,17.1433,7.20018,4.27764,6.49657,260,136,7.15789,1.02493,11.8615,50,430,45,0.585401,0.362826,0.162646,0.0888278,0.8,2,0.44715,2.24929,2.96288,7.22643,506.652,4986.24,3.68188,4.22165,2.14928,4.6849,2.86374,2.00172,42.8168,0.435115,0.648125,1.29855,2.03062,56.8573,0.422398,2.77674,0.40255,2.67704,74.9572,0.556864,2.13031,0.530697,3.72647,104.341,0.775161,1.08088,0.738736,4.03915,113.096,0.840202,0.768206,0.80072,4.11058,115.096,0.85506,0.696778,0.81488,4.11058,115.096,0.85506,0.696778,0.81488,2.39449,1.79176,44.3688,44.1159,67.3155,84.1112,57.5482,55.9343,57.8822,4.18824,4.25413,-0.303843,-2.55466,1.64265,1.9888,1.3957,85.4081,84.8618,134.935,170.777,113.454,109.88,114.369,0,0,58.5484,0,0,0,0,0,0,0,0,0,58.5484,0,0,0,0,0,0,0,27,33,36,43,39,31,26,19,9,69.25,105.875,170.563,182.5,174.563,169.031,137.531,70.875,303,1182.88,3.90388,9.92101,36.6885,19.1387,19.2947,0,0,0,0,0,0,0,0,0,0,0,0,96,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,30,0,0,0,0,0,19,46,106,256,602,1452,2500,19,38,0,146,0,680,38.298,52.0882,65.7242,66.3181,74.4834,60.8049,45.305,22.4019,21.0673,29.0853,33.9513,33.4487,31.2486,27.8951,22.2565,14.4893,30.8312,54.5205,53.9592,68.0821,58.3148,58.9632,50.3281,36.0289,33.7808,48.6266,59.9971,57.0232,54.3643,45.2149,36.5695,22.5112,0.169956,0.412715,0.350791,0.345267,0.222042,-0.0116351,-0.0143772,-0.597079,0.073185,-0.00199003,0.260286,0.366903,0.235666,0.350198,0.440142,0.178272,0.189919,0.401235,0.236932,0.547852,0.468908,0.575375,0.800053,0.712987,0.0629342,0.00109687,0.119905,0.250732,0.505504,0.454944,0.67037,0.319795,0.92022,0.971561,1.02439,1.08444,1.01076,1.05233,0.839433,1.61725,0.724886,0.290778,1.06179,0.470577,0.592057,0.897596,1.07245,1.68155,0.714206,0.685936,1.01504,0.613192,0.831939,1.33846,1.93436,3.03648,0.682755,0.477478,0.780124,0.928841,1.36448,1.69188,1.77803,2.91526,6,3.11111,1.75,1.48444,0.847222,0.428571,0.270833,0.090199,0,0,0.333333,0.17284,0.0972222,0.0824691,0.0470679,0.0238095,0.0150463,0.00501106,0,0,0.776799,17.0042,17.0001,17.0001,17.0001,15.0106,8.00497,8.00492,8.004,24.4366,22.4596,22.4549,22.4547,22.4542,20.8913,20.7945,20.7242,3.52285,3.47086,3.4699,3.46558,3.30205,3.29515,3.29424,3.29157,1.16323,1.09125,1.09077,1.06918,0.645154,0.635226,0.615943,0.416065,17.1028,17.0924,17.0917,17.0821,15.6583,8.74661,8.41421,8.33726,24.9257,23.5941,23.1658,23.0349,22.8246,22.3412,21.7636,21.459,5.38892,5.223,4.73109,4.35825,4.08081,4.02987,3.8704,3.67644,4.21532,3.6886,3.40287,3.28061,2.99586,2.54567,2.10754,2.01164,2,0,0,0,0,0,0,2,4,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,1,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.517304,0.315789,3.51048,"961-11-5, 22248-79-9","STIROFOS, TETRACHLORVINPHOS","Tetrachlorovinphos","C10H9Cl4O4P","COP(=O)(OC(=CCl)c1cc(Cl)c(Cl)cc1Cl)OC",-7.3768,13745,"[2-chloro-1-(245-trichlorophenyl)vinyl] dimethyl phosphate","phosphoric acid [2-chloro-1-(245-trichlorophenyl)ethenyl] dimethyl ester","[2-chloro-1-(245-trichlorophenyl)ethenyl] dimethyl phosphate","[2-chloro-1-(245-trichlorophenyl)ethenyl] dimethyl phosphate","[2-chloranyl-1-[245-tris(chloranyl)phenyl]ethenyl] dimethyl phosphate","phosphoric acid [2-chloro-1-(245-trichlorophenyl)vinyl] dimethyl ester","InChI=1S/C10H9Cl4O4P/c1-16-19(1517-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H1-2H3","UBCKGWBNUIFUST-UHFFFAOYSA-N","C10H9Cl4O4P",366,"COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/13745","Blind"
"Row718",0,0,0,0,1,0,0,0,0,0,0,6,1,9,0.6,0,6,18,17,0,0,0,0,9,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,227.334,7.1042,32,15,32,15,1,0,0,160,50.3742,1.57419,4,0.00982093,9.24648,1.69811,1.85231,18,58.6836,51.2,0.283323,19.9561,0.623628,30.9059,0.965809,31.4534,0.98292,39.488,1.234,18.8835,0.590108,68,172.024,116,7,292.063,32.5,1505,2192.02,1329,2604,15.1437,61.7819,384,3.65714,41.1071,27.9746,328.667,0,538.5,13.9873,2.31476,580,2183,16.3197,73.9595,932,270.813,270.893,352.295,290.529,289.198,285.933,337.25,2.42906,2.67782,2.6775,2.38348,2.62673,2.63031,2.64424,2.76363,1.61023,1.39561,11.6724,69.4641,30.4815,2.0321,11.2591,7.1514,6.13166,4.07901,3.53929,2.514,0.75061,0.47676,0.322719,0.194239,0.131085,0.0838001,10.3508,6.18279,4.07209,2.09786,1.36322,0.833946,0.690056,0.412186,0.21432,0.0998979,0.0504896,0.0277982,11.0234,6.77961,5.80312,3.77545,3.27104,2.26105,1.23656,50.5723,2.64205,86.7979,34.2388,12.3686,6.00741,4.12031,4.95356,181,95,6.33333,0.933333,9.94667,37,213,35,0.545556,0.289026,0.169245,0.0957224,0.6,2,0.520919,1.9656,2.82316,6.51788,296.432,2502.87,3.64022,3.87268,1.9899,4.18762,2.73142,1.866,28.8554,0.418263,0.622936,1.23038,1.57419,50.3742,0.314839,3.42581,0.306903,2.49646,79.8869,0.499293,2.50354,0.486708,3.64737,116.716,0.729474,1.35263,0.711087,3.87893,124.126,0.775786,1.12107,0.756232,4.09314,130.98,0.818628,0.906861,0.797994,4.03064,128.98,0.806128,0.969361,0.785809,2.3072,1.79176,38.3804,38.3916,49.5656,47.0816,41.1792,40.9624,40.5818,1.33929,1.33774,-0.428316,-0.325065,0.817549,0.856412,0.903749,76.0894,76.1135,99.5595,94.8926,81.8822,81.4006,80.6571,0,0,42.2095,0,0,0,0,0,0,0,0,0,42.2095,0,0,0,0,0,0,0,19,21,27,30,30,24,17,6,2,45.75,79.875,123.188,131.625,119.813,95.625,30.375,10.125,206,698.875,3.3926,5.5574,29.2981,15.1317,15.3338,12,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,34,74,172,383,898,1591,15,30,0,106,0,444,21.4549,28.7275,26.1355,28.8076,23.1101,21.9987,11.1,4.82635,18.7627,24.7346,25.8247,24.9687,24.6005,24.2218,20.9453,15.7291,33.2633,56.5825,62.145,62.3855,54.1011,54.4601,56.9337,49.42,27.9411,37.5768,38.9717,37.8859,35.9193,36.0447,28.35,16.2412,-0.0901441,0.139242,-0.0313557,-0.23576,0.203497,0.243079,0.27314,0.27314,0.36094,0.375795,0.0467751,0.11024,0.280255,0.693086,2.38583,3.06659,0.555169,0.441872,0.283265,0.342115,0.623248,0.947195,2.30277,2.75384,0.65592,0.688235,0.581475,0.816226,0.711478,1.04707,0.66274,0.723763,0.597095,0.42191,0.58686,0.627369,0.598022,0.878648,0.0119623,0,0.248896,0.385647,0.73228,1.0803,1.12033,1.24199,0.171779,0,0.49928,0.513295,1.09982,1.55336,1.81341,1.89746,0.351361,0,2.3653,1.69474,2.11878,2.83584,1.58556,2.23041,0,0,4,0.666667,1.1875,0.693333,0.548611,0.324082,0.0625,0,0,0,0.285714,0.0476191,0.0848214,0.0495238,0.0391865,0.0231487,0.00446429,0,0,0,0.534478,16.0022,7.09401,7.03359,7.02511,7.0073,7.00515,6.15051,6.10467,24.4347,20.7368,20.6905,20.6001,20.5849,20.5825,20.5785,20.5755,3.09473,2.9972,2.98359,2.94718,2.94279,2.72885,2.61221,2.56812,1.05768,0.958887,0.914081,-0.00555809,-0.00651836,-0.0194399,-0.0264182,-0.0641766,16.1994,9.1563,8.3716,8.04755,7.69387,7.53761,6.68859,6.51053,24.9102,22.0893,21.7286,21.5784,21.0273,20.8203,20.5795,20.2458,5.38368,4.56227,4.43409,4.03336,3.76651,3.40724,2.80992,2.73418,3.972,3.24094,2.75367,2.44934,2.13688,2.04245,1.91707,1.27798,4,1,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,3,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,4.16993,-0.586034,0.4,-0.266188,"834-12-8","AMETRYNE","Ametryn","N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine","CCNc1[n]c(NC(C)C)[n]c([n]1)SC",-5.5622,13263,"N4-ethyl-N2-isopropyl-6-methylsulfanyl-135-triazine-24-diamine","N4-ethyl-6-(methylthio)-N2-propan-2-yl-135-triazine-24-diamine","4-<I>N</I>-ethyl-6-methylsulfanyl-2-<I>N</I>-propan-2-yl-135-triazine-24-diamine","4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-135-triazine-24-diamine","N4-ethyl-6-methylsulfanyl-N2-propan-2-yl-135-triazine-24-diamine","ethyl-[4-(isopropylamino)-6-(methylthio)-s-triazin-2-yl]amine","InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H5H21-4H3(H21011121314)","RQVYBGPQFYCBGX-UHFFFAOYSA-N","C9H17N5S",227.33,"CCNC1=NC(=NC(=N1)SC)NC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/13263","Blind"
"Row739",0,0,0,0,0,0,0,0,0,0,0,1,0,4,0.8,1,0,6,12,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,84.1632,4.67573,18,6,17,5,0,0,0,75.0586,16.5293,0.918296,1,0.288675,2.48491,1.38462,1.51309,4,13.8682,10.3333,0.413656,10.2206,0.567813,16.6824,0.926797,16.7611,0.931174,21.696,1.20533,10.9511,0.608396,20,28,18,1,23,12,114,144,69,104,5.61396,7,31,2.06667,9.08333,7.43333,31,-4.90924,27,3.71667,1.74536,31,54,7.43333,15,31,28.5,28.5,28.5,28.5,28.5,28.5,28.5,2.75418,3.61886,3.61886,3.61886,3.61886,3.61886,3.61886,3.61886,0.634259,0.631435,1.90046,18.7193,11.8333,1.97222,4.99156,2.80806,1.92167,1.39385,0.288675,0,0.831927,0.561612,0.384334,0.348462,0.288675,0,4.56891,2.43429,1.62123,1.04632,0.166667,0,0.761486,0.486857,0.324247,0.26158,0.166667,0,4.99156,2.80806,1.92167,1.39385,0.288675,0,1.46057,16.8484,1.55857,16.2454,9.50977,5.74026,2.95122,2.74026,2.82346,29,19,3.16667,0.555556,2,7,20,6,0.511111,0.280952,0.047619,0,1,2,0.861654,1.45915,1.82561,3.76002,27.3841,116.561,1.9183,2.55137,1.58496,2.63534,1.95288,1.14316,11.299,0.954772,1.24406,3.13516,0.918296,16.5293,0.220219,3.25163,0.220219,1.66884,30.0391,0.400208,2.50109,0.400208,3.08605,55.5489,0.740073,1.08388,0.740073,3.2391,58.3038,0.776776,0.930827,0.776776,3.41938,61.5489,0.82001,0.750543,0.82001,3.41938,61.5489,0.82001,0.750543,0.82001,1.93185,0.000000000000000222045,9.83217,9.83217,9.83217,9.83217,9.83217,9.83217,9.83217,-0.00000000000000710543,0,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,19.6643,19.6643,19.6643,19.6643,19.6643,19.6643,19.6643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,4,1,0,0,0,0,0,0,6,2,0,0,0,0,0,0,21,26,1.2381,0.0563774,10.6759,6.62445,6.62445,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,10,19,37,71,138,286,6,10,0,30,0,106,6.00706,6.48301,5.69311,2.7072,0.574551,0.0422571,0,0,9.22063,11.9689,12.4145,9.66196,4.48013,0.742237,0,0,16.2227,27.8959,34.0142,32.7635,23.9182,5.24785,0,0,10.6646,13.5505,14.2826,11.1649,5.03462,0.789665,0,0,0.924518,0.85611,0.923335,1.03537,0,0,0,0,0.60969,0.69591,1.17883,1.28423,0,0,0,0,0.765236,0.845613,1.15822,1.23099,0,0,0,0,0.928625,0.966593,1.07214,1.09871,0,0,0,0,0.0225847,0.0354902,0.0201649,0.0161319,0,0,0,0,0.178812,0.28099,0.159654,0.127723,0,0,0,0,0.40864,0.642148,0.364857,0.291885,0,0,0,0,0.0969104,0.290731,0.363414,0.484552,0,0,0,0,1.5,0.666667,0.125,0,0,0,0,0,0,0,0.3,0.133333,0.025,0,0,0,0,0,0,0,0.458333,6.24868,6.1497,6.06672,5.93164,5.84932,5.75395,0,0,20.8282,20.7292,20.6462,20.5111,20.4288,20.3334,0,0,2.71868,2.6197,2.53672,2.40164,2.31932,2.22395,0,0,1.60271,1.2536,1.17297,1.11799,0.988081,0.884659,0,0,8.05288,7.20864,6.56997,5.43003,4.79136,3.94712,0,0,22.6324,21.7881,21.1495,20.0095,19.3709,18.5266,0,0,4.52288,3.67864,3.03997,1.90003,1.26136,0.417119,0,0,3.27641,2.40625,1.66169,0.878351,0.538864,0.0151335,0,0,2,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.58496,-0.920782,0,2.45911,"760-20-3","3-METHYL-1-PENTENE",,,"CCC(C)C=C",2.4298,12969,"3-methylpent-1-ene","3-methyl-1-pentene","3-methylpent-1-ene","3-methylpent-1-ene","3-methylpent-1-ene","3-methylpent-1-ene","InChI=1S/C6H12/c1-4-6(3)5-2/h46H15H22-3H3","LDTAOIUHUHHCMU-UHFFFAOYSA-N","C6H12",84.16,"CCC(C)C=C","https://pubchem.ncbi.nlm.nih.gov/compound/12969","Blind"
"Row744",0,0,0,0,1,0,0,0,0,0,0,8,1,11,0.578947,2,6,24,13,0,0,0,0,10,2,2,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,347.261,10.8519,32,19,32,19,1,0,3,160,70.675,2.20859,8,0.00491046,10.6328,1.54054,1.75001,28,80.3086,69.8947,0.232892,22.7203,0.710008,32.6706,1.02096,32.9474,1.02961,39.824,1.2445,28.328,0.88525,96,259.678,200,13,498.688,43.1667,2581,4236.21,2301,5958.1,18.3988,1877.46,664,3.88304,61.5607,39.6746,595.333,0,959,19.8373,2.22818,856,3046,28.9302,142.084,1275,357.957,356.842,603.896,515.032,499.631,517.438,443.476,2.86175,2.89635,2.89844,2.40605,2.59015,2.62784,2.57946,3.11403,5.59524,6.13686,34.3398,76.1531,48.2469,2.53931,14.8449,8.53753,9.3673,5.90553,3.81333,3.52312,0.781312,0.449344,0.32301,0.190501,0.108952,0.0782915,13.6156,8.01782,8.90573,5.44147,3.98615,3.00765,0.716609,0.42199,0.307094,0.175531,0.11389,0.0668366,13.7759,7.42448,7.13036,4.39354,2.70935,2.34992,1.26597,71.4078,2.77113,132.292,55.2008,16.8843,6.07692,4.70139,5.40023,239,126,6.63158,1.05817,11.3629,45,473,55,0.615915,0.313518,0.136485,0.0951891,1,2,0.44715,2.14928,2.83992,7.24142,485.626,4808.3,3.21584,4.21952,2.1148,4.68056,2.65828,2.00788,42.6055,0.461342,0.67507,1.42888,2.20859,70.675,0.441719,2.79141,0.423959,2.84811,91.1394,0.569621,2.15189,0.546719,3.80423,121.735,0.760846,1.19577,0.730255,3.72641,119.245,0.745282,1.27359,0.715317,3.92923,125.735,0.785846,1.07077,0.75425,3.92923,125.735,0.785846,1.07077,0.75425,2.42921,1.79176,39.9095,39.7877,65.9981,50.722,56.3788,54.7193,56.6796,3.66317,3.72447,-0.4186,-3.74512,1.60844,1.89291,1.51704,77.5539,77.2525,132.415,106.189,111.149,107.546,111.842,0,0,60.0103,0,0,0,0,0,0,0,0,0,60.0103,0,0,0,0,0,0,0,29,31,35,45,36,30,28,10,0,60.25,85.875,145.063,133.125,165.375,175.5,75.9375,0,282,929.625,3.29654,7.30228,36.4423,19.1665,19.3093,0,0,3,0,8,16,0,0,0,6,0,10,20,0,0,0,0,4,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,48,108,268,626,1542,2630,19,38,0,154,0,728,38.1948,79.2551,55.5241,65.2875,69.6677,48.3163,22.112,11.2892,22.2578,33.2235,35.7778,38.7719,37.9232,33.6441,25.5909,11.7864,34.886,63.4056,65.6343,88.1397,79.537,69.2821,74.4776,36.3442,40.5487,73.1509,66.0409,76.0767,62.8618,52.4228,40.5085,14.1847,-0.44759,0.542038,-0.0927558,0.339793,-0.0441636,0.104725,0.0874448,0.0553492,0.07158,0.366502,0.291027,0.027457,0.311428,0.573902,0.140627,2.59401,0.311197,0.599906,0.367342,0.408409,0.437617,0.813406,0.378807,2.14322,0.242785,0.865811,0.246738,0.526661,0.303995,0.354511,0.124343,0.446564,1.07522,0.495545,0.879563,0.859968,1.13409,1.34074,0.872765,1.13591,0.626558,0.300138,0.923024,0.586944,0.63589,1.10388,1.86621,1.47446,0.797316,0.548999,1.01591,1.0124,0.778094,1.7351,2.76457,2.0091,2.90276,1.23109,1.90196,1.576,1.17199,1.01266,0.436804,0.586778,7.5,3.33333,1.625,1.90222,1.01389,0.426939,0.295139,0,0,0,0.416667,0.185185,0.0902778,0.105679,0.0563272,0.0237188,0.0163966,0,0,0,0.894251,17.0032,16.999,16.0136,16.0017,9.00402,7.999,7.99001,7.02259,24.4409,24.4321,22.4631,22.4483,20.8909,20.7512,20.7275,20.5855,3.92866,3.56286,3.459,3.30974,3.279,3.01634,2.97966,2.77569,1.063,1.0555,1.00883,0.459,0.434484,0.280281,-0.0120698,-0.0243185,17.1971,17,16.6903,16.1683,9.27254,8.62036,8,8,25.0781,24.797,23.1278,23.0901,22.4493,22.0775,21.8042,20.9385,5.60209,5.07281,4.99561,4.26235,4.02678,3.71797,3.69474,3.47251,5.06064,3.9994,3.88071,2.98004,2.76478,2.60674,2.315,1.97758,3,0,0,1,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,4.58496,-0.517304,0.315789,1.22809,"731-27-1","TOLYFLUANIDE","Tolylfluanid","N-{[dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-(4-methylphenyl)sulfuric diamide","CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1",-5.8239,12898,"N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methyl-aniline","11-dichloro-N-(dimethylsulfamoyl)-1-fluoro-N-(4-methylphenyl)methanesulfenamide","<I>N</I>-[dichloro(fluoro)methyl]sulfanyl-<I>N</I>-(dimethylsulfamoyl)-4-methylaniline","N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline","N-[bis(chloranyl)-fluoranyl-methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methyl-aniline","[[dichloro(fluoro)methyl]thio]-(dimethylsulfamoyl)-(p-tolyl)amine","InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(1112)13)19(1617)14(2)3/h4-7H1-3H3","HYVWIQDYBVKITD-UHFFFAOYSA-N","C10H13Cl2FN2O2S2",347.3,"CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/12898","Blind"
"Row752",0,0,0,0,0,0,0,0,0,0,0,0,0,10,1,0,0,10,22,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158.287,4.79659,33,11,32,10,0,0,0,166.465,35.1382,1.06479,0,0.0441942,6.23832,1.69231,1.76318,8,40.321,40,0.447214,18.4526,0.559171,30.9725,0.938562,31.1336,0.943443,40.152,1.21673,18.6053,0.563796,38,70,32,0,64,23,808,960,670,870,12.2417,13.6015,220,4,22.2187,15.9602,220,-18.2128,357.5,7.98012,4.48856,220,715,15.9602,55,220,205.125,205.168,227.046,204.606,202.975,203,284.339,2.69092,1.61722,1.61709,1.54674,1.61875,1.62353,1.62346,1.74496,0.530204,1.93778,4.75287,69.8236,19.5,1.77273,8.36396,5.41421,3.47487,2.20711,1.38388,0.853553,0.76036,0.541421,0.386097,0.275888,0.197698,0.142259,8.0651,4.99156,3.02659,1.78446,1.01031,0.492799,0.733191,0.499156,0.336287,0.223057,0.14433,0.0821332,8.36396,5.41421,3.47487,2.20711,1.38388,0.853553,1.49747,33.4853,2.44382,41.4355,12.0537,10.961,9.96104,9.96104,9.92576,150,85,7.72727,1.38843,7.63636,30,110,25,0.469697,0.230519,0.107684,0.052153,1,2,0.628988,2.55034,3.10364,5.50804,170.7,1211.77,2.55034,3.42524,0.684038,3.42193,3.04621,1.62424,32.4334,0.528329,0.871524,1.30083,1.06479,35.1382,0.211085,3.9796,0.212959,1.28356,42.3575,0.254453,3.76083,0.256712,2.72532,89.9357,0.540268,2.31907,0.545065,3.05925,100.955,0.606465,1.98514,0.61185,3.30167,108.955,0.654523,1.74272,0.660335,3.30167,108.955,0.654523,1.74272,0.660335,1.93185,0.000000000000000444089,39.0124,39.02,42.8854,53.0832,38.9209,38.6337,38.638,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,77.7748,77.7907,85.8893,107.248,77.5832,76.9813,76.9904,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,8,7,6,5,4,3,2,1,8,7,6,5,4,3,2,1,66,66,1,0,20.8288,11.2763,11.2763,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,19,36,69,132,254,531,11,20,0,56,0,176,12.5104,13.0632,11.8824,10.5186,9.15471,7.1825,5.95896,4.67962,17.1674,23.1256,23.4402,20.5385,17.6368,15.1049,13.7171,12.2999,31.3765,59.0844,73.5857,65.3462,57.1068,48.8154,38.5692,40.8254,17.2293,23.3308,23.7752,20.7976,17.82,15.3216,14.087,12.6887,0.90866,0.887633,0.861349,0.827555,0.782497,1.0979,1.0979,1.0979,0.830353,0.824858,0.817989,0.809158,0.685902,1.0529,1.09617,1.16829,0.854724,0.842827,0.827956,0.808837,0.698203,1.08005,1.10961,1.15888,0.981375,0.988017,0.996319,1.00699,1.02842,0.961608,0.97161,0.988279,0.015639,0.0173767,0.0195488,0.0223415,0.00513908,0.00631505,0.00789381,0.0105251,0.235297,0.261441,0.294121,0.336139,0.639845,0.0528696,0.066087,0.088116,0.214804,0.238671,0.268505,0.306863,0.682318,0.123828,0.154785,0.20638,0.237235,0.263595,0.296544,0.338907,0.395392,0,0,0,0.5,0.222222,0.125,0.08,0.0555556,0.0408163,0.03125,0.0246914,0.02,0,0.05,0.0222222,0.0125,0.008,0.00555556,0.00408163,0.003125,0.00246914,0.002,0,0.109954,8.01,6.18209,6.17364,6.10286,6.10039,5.999,5.99608,5.89514,20.7628,20.7531,20.6832,20.6824,20.5802,20.5785,20.4755,20.4746,3.48008,2.6511,2.64364,2.57286,2.56781,2.469,2.4626,2.36514,1.16686,1.07961,1.063,0.971516,0.959144,0.892281,0.888363,0.617016,8.82835,7.73205,7.63891,7,6.77797,6,5.74035,5,22.3378,22.3116,21.659,21.5795,20.6888,20.5795,19.6656,19.5795,4.69865,4.20205,4.03316,3.47,3.14157,2.47,2.10396,1.47,2.94286,2.79605,2.41445,2.064,1.51616,1.064,0.953066,0.668051,2,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,6,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.877258,0,2.89445,"693-65-2","DI-N-PENTYLETHER","Pentyl ether","dipentyl ether","CCCCCOCCCCC",-0.067,12743,"1-pentoxypentane","1-pentoxypentane","1-pentoxypentane","1-pentoxypentane","1-pentoxypentane","1-amoxypentane","InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H21-2H3","AOPDRZXCEAKHHW-UHFFFAOYSA-N","C10H22O",158.28,"CCCCCOCCCCC","https://pubchem.ncbi.nlm.nih.gov/compound/12743","Blind"
"Row759",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,0,0,0,0,0,3,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166.023,16.6023,10,10,9,9,0,0,6,33.2193,12.9546,1.29546,5,0.144338,3.8712,1.2766,1.47273,12,30.8232,22.2,0.28153,7.59413,0.759413,13.4863,1.34863,14.413,1.4413,12.44,1.244,5.40038,0.540038,48,378,102,7,576,30,402,1762,273,4300,9.55534,74.2226,111,2.46667,22.75,16.9,111,-10.1582,108,8.45,1.91652,111,216,16.9,45,111,88.5,86.7462,114.953,87.141,86.4907,85.4547,243.15,4.23113,3.84418,3.87132,3.3346,3.86639,3.87981,3.89568,5.34398,7.07118,2.87558,38.9792,3.88875,59.1667,5.91667,8.57735,4.1547,5.45374,2.59808,1.29904,0,0.857735,0.461633,0.363583,0.216506,0.144338,0,4.17604,1.83802,1.32464,0.514928,0.160714,0,0.417604,0.204224,0.0883095,0.0429107,0.0178571,0,8.57735,4.1547,5.45374,2.59808,1.29904,0,0.612673,30.0056,1.77516,45.9851,12.9546,9.28571,2.15511,2.61964,2.00118,57,35,3.5,0.6,3.52,15,72,10,0.65,0.295238,0.0857143,0,1,2,0.664386,1.29546,1.9656,5.36145,88.4518,595.121,1.57095,3.29803,1.29546,3.18881,1.9585,1.61514,26.5527,1.03958,1.38647,3.68155,1.29546,12.9546,0.389973,2.02647,0.389973,1.57095,15.7095,0.472903,1.75098,0.472903,1.57095,15.7095,0.472903,1.75098,0.472903,1.57095,15.7095,0.472903,1.75098,0.472903,1.57095,15.7095,0.472903,1.75098,0.472903,1.57095,15.7095,0.472903,1.75098,0.472903,2.33441,0.0000000000000019984,18.158,17.782,23.7975,51.4368,17.8678,17.732,17.51,2.25,2.45594,-1.0572,-16.6489,2.4145,2.50551,2.62718,34.066,33.1081,48.6521,119.523,33.3211,32.9585,32.3928,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,12,9,0,0,0,0,0,0,18,9,0,0,0,0,0,0,55,64,1.16364,0.101479,17.8749,10.5153,10.5153,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,0,0,0,0,0,0,0,0,0,9,24,51,129,279,702,1204,10,18,0,78,0,378,12.8224,28.1655,22.1319,22.5166,0,0,0,0,6.59413,8.81714,6.65228,3.76231,0,0,0,0,12.9231,28.4361,22.8612,22.6684,0,0,0,0,4.82846,4.49706,2.39081,0.696535,0,0,0,0,-0.0830531,-0.313339,-0.324332,0.482171,0,0,0,0,-0.248078,-0.0808633,-0.542134,0.55014,0,0,0,0,-0.255153,-0.132448,-0.438728,0.505315,0,0,0,0,-0.238874,-0.0336056,-0.634669,0.585553,0,0,0,0,1.57493,0.993629,1.32676,0,0,0,0,0,1.64819,1.08573,1.1567,0,0,0,0,0,1.61635,1.03973,1.23808,0,0,0,0,0,1.42607,1.45475,0.862004,0,0,0,0,0,5.5,2,1.125,0,0,0,0,0,0,0,0.611111,0.222222,0.125,0,0,0,0,0,0,0,0.958333,9.01731,9.01083,8.999,8.999,8.999,8.999,8.02192,6.12357,20.7277,20.5834,20.4449,14.7027,13.3057,13.3048,13.3048,13.3048,3.95035,3.94318,3.919,3.919,3.919,3.919,3.50341,2.57326,1.0618,0.413779,0.295,0.295,0.295,0.295,0.254151,0.251099,9.92731,9.79129,9,9,9,9,8.76054,6.28108,22.2929,20.9709,19.6071,14.3758,13.3058,13.3058,13.3058,13.3058,5.44786,5.07266,4.34481,3.92,3.92,3.92,3.92,2.2096,3.44791,2.45411,1.69166,1.56643,1.09411,0.371132,0.296,0.296,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.288076,0,1.44211,"684-16-2","HEXAFLUORO-2-PROPANONE","Hexafluoroacetone","1,1,1,3,3,3-hexafluoropropan-2-one","O=C(C(F)(F)F)C(F)(F)F",3.3483,12695,"111333-hexafluoropropan-2-one","111333-hexafluoro-2-propanone","111333-hexafluoropropan-2-one","111333-hexafluoropropan-2-one","111333-hexakis(fluoranyl)propan-2-one","111333-hexafluoroacetone","InChI=1S/C3F6O/c4-2(56)1(10)3(78)9","VBZWSGALLODQNC-UHFFFAOYSA-N","C3F6O",166.02,"C(=O)(C(F)(F)F)C(F)(F)F","https://pubchem.ncbi.nlm.nih.gov/compound/12695","Blind"
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"Row942",0,0,0,0,0,0,0,0,0,0,0,1,0,9,0.9,1,0,11,18,0,0,0,0,9,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158.244,5.45668,29,11,28,10,0,0,0,140.881,35.2935,1.21702,3,0.0680414,5.37528,1.46667,1.63013,9,38.3862,33.4545,0.363182,16.7606,0.57795,27.7373,0.956457,27.9757,0.96468,35.728,1.232,16.8853,0.582253,44,118,60,3,156,24,670,1033,526,1053,11.5422,57.8619,184,3.34545,23.8881,17.2,184,-15.2325,245.5,8.6,3.36625,184,491,17.2,55,184,163.5,163.545,186.342,162.959,161.26,161.286,249.188,3.29294,2.29898,2.29872,2.15243,2.30217,2.31211,2.31196,2.62649,1.74194,3.93569,10.9859,91.8301,25.8333,2.34848,8.85337,5.01974,4.70592,2.11059,1.54044,0.872779,0.804852,0.501974,0.39216,0.23451,0.17116,0.124683,7.88541,4.17637,3.67483,1.15257,0.651872,0.337764,0.716856,0.417637,0.306236,0.128063,0.0724302,0.048252,8.85337,5.01974,4.70592,2.11059,1.54044,0.872779,1.25291,31.6041,2.18221,46.2625,24.0537,10.6364,5.30812,7.53398,5.13264,109,63,5.72727,1.02479,5.85124,24,104,18,0.554545,0.227745,0.105662,0.0525737,0.75,2,0.628988,1.93626,2.70956,5.5632,149.026,1023.63,2.91398,3.43028,1.82307,3.47863,2.61613,1.64751,32.0088,0.687979,1.05257,1.89542,1.21702,35.2935,0.250519,3.64096,0.250519,1.85596,53.8228,0.382043,3.00202,0.382043,2.89179,83.8619,0.595266,1.96619,0.595266,2.93472,85.107,0.604104,1.92326,0.604104,3.51248,101.862,0.723033,1.3455,0.723033,3.51248,101.862,0.723033,1.3455,0.723033,2.09218,0.00000000000000455191,31.0323,31.0402,35.0949,46.4049,30.9366,30.6361,30.6406,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,61.5645,61.5819,70.4267,95.6717,61.3557,60.6999,60.7097,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,9,9,7,4,4,0,0,0,11,12,9,4,4,0,0,0,66,76,1.15152,0.112755,20.3198,11.3434,11.3434,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,22,43,94,187,406,773,11,20,0,68,0,254,12.5067,16.1067,14.2691,12.997,10.1525,6.54517,5.51882,2.09863,15.4753,21.3313,23.1205,19.1526,14.4134,13.7411,12.7202,9.92573,28.0364,51.4752,64.2814,71.1271,39.5538,35.9339,40.8296,32.941,15.8251,21.767,23.7548,19.4754,13.8513,13.4487,13.0948,10.2861,0.731731,0.764023,0.631848,0.502319,0.607246,0.992642,0.992642,0,0.404217,0.877925,0.224187,0.259111,0.937318,0.716638,2.13091,0,0.612558,0.885844,0.348134,0.376372,0.948849,0.991965,1.89377,0,0.867283,1.01478,0.958782,1.01116,1.03267,0.891193,1.12713,0,0.0907719,0.0338315,0.0746679,0.0573313,0.0133639,0.0628566,0,0,0.426529,0.319748,0.948952,1.23536,0.645039,0.546551,0,0,0.741774,0.35504,1.17297,1.55222,0.734896,1.19464,0,0,1.04024,0.494883,1.07502,1.14869,0.666536,0,0,0,3.5,0.888889,0.625,0.4,0.111111,0.163265,0,0,0,0,0.35,0.0888889,0.0625,0.04,0.0111111,0.0163265,0,0,0,0,0.568827,8.02876,8.003,6.19559,6.1839,6.06701,5.999,5.999,5.99555,20.7778,20.7642,20.6619,20.5797,20.5785,20.5785,20.5035,20.3958,3.51541,3.46699,2.66381,2.65318,2.527,2.469,2.469,2.46211,1.07917,1.063,1.063,1.04659,0.885252,0.877546,0.629345,0.411883,9.20161,8.3469,7.74976,7.57297,6.35225,6,6,5.74342,22.4671,22.3342,21.5548,20.688,20.5795,20.5795,20.011,18.8824,5.07622,4.35947,4.12657,3.66005,2.68607,2.47,2.47,2.09277,3.28663,2.86917,2.56699,1.57036,1.22716,1.064,1.064,0.928729,4,2,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,1,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.789532,0,2.37728,"589-59-3","ISOBUTYL ISOVALERATE","Butanoic acid, 3-methyl-, 2-methylpropyl ester","2-Methylpropyl 3-methylbutanoate","CC(C)COC(=O)CC(C)C",0.2655,11514,"isobutyl 3-methylbutanoate","3-methylbutanoic acid 2-methylpropyl ester","2-methylpropyl 3-methylbutanoate","2-methylpropyl 3-methylbutanoate","2-methylpropyl 3-methylbutanoate","3-methylbutyric acid isobutyl ester","InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H5-6H21-4H3","KEBDNKNVCHQIJU-UHFFFAOYSA-N","C9H18O2",158.24,"CC(C)CC(=O)OCC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11514","Blind"
"Row950",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,5,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,201.021,13.4014,15,10,15,10,1,0,1,58.6034,25.3422,1.68948,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.4769,0.76513,15.1843,1.01229,15.4818,1.03212,18.896,1.25973,14.7942,0.986278,46,145.067,74,6,205.13,21.75,486,971.586,408,1389.11,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,79.3321,79.1618,90.2911,85.0886,84.5163,85.1841,100.315,2.31985,4.0201,4.02191,3.83789,3.94922,3.95938,3.94986,4.25809,2.50083,3.37913,11.8287,33.5641,27.0648,2.70648,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,6.62882,3.48108,2.73118,1.56482,1.02075,0.601814,0.662882,0.348108,0.21009,0.111773,0.0680499,0.0376134,7.06048,4.4097,3.86763,2.65758,1.83309,1.31817,1.04432,37.7165,2.10773,47.8107,20.4644,7.44476,2.94913,1.91816,2.19556,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.68948,25.3422,0.432437,2.21741,0.397719,2.52323,37.8485,0.645841,1.38366,0.593991,3.37356,50.6034,0.863489,0.533333,0.794165,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,2.24284,1.79176,16.2851,16.2505,18.7621,21.2604,17.5569,17.4249,17.582,1.32857,1.34822,-0.155761,-2.2149,0.655955,0.737795,0.65902,31.8304,31.8297,37.6799,44.7357,34.4578,34.112,34.5051,0,0,25.581,0,0,0,0,0,0,0,0,0,25.581,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,16.764,26.4986,25.7987,21.2471,21.4415,0.872824,0.00704285,0,11.3766,15.6835,15.711,10.7288,5.65436,1.43152,0.123706,0,16.051,23.5777,28.5883,24.5315,15.3295,5.55075,0.874641,0,18.9709,26.7355,26.1938,17.2746,7.58258,2.01337,0.131611,0,0.215223,0.31425,0.214745,0.214138,-1.09166,0,0,0,0.269449,0.443244,0.680189,0.423809,0.860472,0,0,0,0.773221,0.925232,0.731904,0.579198,0.364942,0,0,0,-0.0217276,-0.00805892,-0.0244252,-0.04139,0.230197,0,0,0,0.732339,1.08875,1.30697,2.05694,3.1728,0,0,0,0.243416,0.200853,0.477417,0.410508,0.793538,0,0,0,0.7689,0.79868,0.522471,0.770968,0.624493,0,0,0,0.549753,0.706695,0.999551,1.57072,4.57512,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,35.0004,8.02863,7.99917,6.30869,6.16475,6.1479,5.97864,5.8499,26.5238,20.889,20.7478,20.727,20.586,20.429,20.4108,20.2745,3.51523,3.45917,2.98922,2.76899,2.63028,2.6084,2.42924,2.31572,1.55595,1.52795,1.42624,1.23041,1.21771,1.07765,0.650988,0.411845,35.0346,9.14329,8.41143,8,7.28317,7.21535,5.334,4.76704,26.7001,23.0865,22.0783,21.7492,20.8956,19.3232,19.1742,18.0564,5.2167,4.76552,3.98444,3.67475,3.46,2.78997,1.60969,1.12116,4.12342,3.4881,2.97877,2.34341,2.17689,1.32274,0.823503,0.600166,0,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.0531672,0.6,2.46198,"585-76-2","M-BROMOBENZOIC ACID","m-Bromobenzoic acid","3-Bromobenzoic acid","OC(=O)c1cccc(Br)c1",-4.0427,11456,"3-bromobenzoic acid","3-bromobenzoic acid","3-bromobenzoic acid","3-bromobenzoic acid","3-bromanylbenzoic acid","3-bromobenzoic acid","InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H(H910)","VOIZNVUXCQLQHS-UHFFFAOYSA-N","C7H5BrO2",201.02,"C1=CC(=CC(=C1)Br)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/11456","Blind"
"Row993",0,0,0,0,0,0,0,0,0,0,0,1,0,2,0.666667,1,0,4,5,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,76.5266,8.50296,9,4,8,3,0,0,1,28.5293,12.1648,1.35164,1,0.57735,1.09861,1.2,1.31607,0,5.92693,4.5,0.456435,5.84946,0.64994,8.72157,0.969063,8.63563,0.959514,10.848,1.20533,7.58741,0.843045,12,21.6049,12,1,14.6531,8.33333,36,52.4938,15,23.7778,2.89384,3.60555,9,1.5,4.5,4,9,-2.2489,6,2,1,9,12,4,6,9,5.88235,5.84698,7.42857,7.01741,6.88262,7.20848,6.14903,2.32379,5.72874,5.73772,5.28915,5.41665,5.45651,5.35857,5.65974,0.336763,0.628258,1.34636,5.77405,8.01235,2.00309,3.57735,1.73205,1.73205,0,0,0,0.894338,0.57735,0.57735,0,0,0,3.341,1.4205,1.32139,0,0,0,0.83525,0.4735,0.440464,0,0,0,3.24402,1.5396,1.34715,0,0,0,1.4205,13.5677,1.22474,7.34847,8,4.02597,1.35645,6242.01,1.36525,9,7,1.75,0.375,0.75,3,6,2,0.5,0,0,0,1,2,1,0.811278,1,2.50326,6,22.5293,0.811278,1.97082,1.5,1.77995,1.32782,0.615825,5.79477,1.59156,1.4962,0,1.35164,12.1648,0.426396,1.81828,0.426396,1.87996,16.9197,0.593063,1.28996,0.593063,2.41938,21.7744,0.76323,0.750543,0.76323,2.41938,21.7744,0.76323,0.750543,0.76323,2.41938,21.7744,0.76323,0.750543,0.76323,2.41938,21.7744,0.76323,0.750543,0.76323,1.73205,0.000000000000000333067,3.08137,3.0637,3.86058,3.21489,3.65235,3.58423,3.74904,0.647059,0.661208,0.0285714,0.540389,0.193038,0.246951,0.116608,5.51568,5.46618,7.6926,5.8894,7.11166,6.9215,7.38148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,13,1.3,0.0338264,6.73205,4.9746,4.9746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,9,18,27,54,121,4,6,0,18,0,54,5.37127,7.3511,1.65815,0.0422571,0,0,0,0,4.84945,5.43513,3.67697,0.742237,0,0,0,0,8.00405,11.8305,10.8857,5.24785,0,0,0,0,7.84273,9.18313,6.0858,0.789665,0,0,0,0,0.533506,0.534346,0,0,0,0,0,0,-0.000261512,0.78754,0,0,0,0,0,0,0.397889,1.00525,0,0,0,0,0,0,0.224664,0.591132,0,0,0,0,0,0,0.92446,1.44395,0,0,0,0,0,0,0.633627,0.560089,0,0,0,0,0,0,1.33386,1.09159,0,0,0,0,0,0,0.516322,1.34797,0,0,0,0,0,0,1.5,0,0,0,0,0,0,0,0,0,0.5,0,0,0,0,0,0,0,0,0,0.5,17.0011,6.2369,5.99918,5.76282,0,0,0,0,22.4559,20.8132,20.5787,20.34,0,0,0,0,3.29608,2.69709,2.46918,2.22766,0,0,0,0,2.32867,1.59503,1.20533,1.01397,0,0,0,0,17.0924,7.67924,6,4.22836,0,0,0,0,23.1568,21.7428,20.5795,18.7086,0,0,0,0,4.6162,3.05832,2.47,0.545477,0,0,0,0,3.53513,2.02816,1.16522,0.585515,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,-0.646015,0,1.67196,"557-98-2","2-CHLOROPROPENE","1-Propene, 2-chloro-","2-chloroprop-1-ene","CC(=C)Cl",2.9133,11203,"2-chloroprop-1-ene","2-chloro-1-propene","2-chloroprop-1-ene","2-chloroprop-1-ene","2-chloranylprop-1-ene","2-chloroprop-1-ene","InChI=1S/C3H5Cl/c1-3(2)4/h1H22H3","PNLQPWWBHXMFCA-UHFFFAOYSA-N","C3H5Cl",76.52,"CC(=C)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/11203","Blind"
"Row1006",0,0,0,0,0,0,0,0,0,0,0,2,0,5,0.714286,2,0,9,6,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118.09,8.43503,14,8,13,7,0,0,0,53.303,21.7932,1.55666,2,0.166667,3.58352,1.41176,1.56508,8,22.4778,17,0.357143,8.96952,0.64068,14.7373,1.05266,15.0607,1.07577,18.432,1.31657,8.88722,0.634801,30,178,36,2,204,20,246,726,167,1069,7.88108,16.2481,68,2.42857,14.8667,11.4667,68,-7.8869,67,5.73333,1.99297,68,134,11.4667,28,68,50.25,50.2813,66.0921,49.875,48.6965,48.7143,111.692,3.29248,3.84572,3.84484,3.36313,3.85621,3.88894,3.88845,4.95737,2.64583,3.04606,14.1419,13.8008,28.3333,3.54167,6.56891,3.71874,2.77106,2.25931,0.804738,0.166667,0.821114,0.531249,0.346383,0.282413,0.201184,0.166667,4.63299,1.88299,0.983163,0.537457,0.166667,0.0416667,0.579124,0.268999,0.122895,0.0671822,0.0416667,0.0416667,6.56891,3.71874,2.77106,2.25931,0.804738,0.166667,0.806997,25.6979,1.76806,28.1635,12,7.27273,3.2971,2.24585,2.99737,52,32,4,0.5,3,12,40,10,0.541667,0.331731,0.0964366,0.0147059,0.666667,2,0.75,1.5,2.10552,4.65145,58.9544,316.299,2,2.96708,1.5,3.18088,2.17923,1.42458,18.275,0.897187,1.22755,2.88695,1.55666,21.7932,0.408855,2.2507,0.398439,2.12809,29.7932,0.558941,1.67927,0.544701,2.12809,29.7932,0.558941,1.67927,0.544701,2.12809,29.7932,0.558941,1.67927,0.544701,2.12809,29.7932,0.558941,1.67927,0.544701,2.12809,29.7932,0.558941,1.67927,0.544701,2.09529,0.0000000000000019984,13.0553,13.0637,17.3524,29.5931,12.9538,12.6352,12.64,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,25.1106,25.1304,35.1785,64.9098,24.8728,24.1258,24.1371,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,8,4,1,0,0,0,0,0,15,6,1,0,0,0,0,0,36,51,1.41667,0.169132,14.4916,8.51413,8.51413,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,31,65,136,285,547,8,14,0,46,0,182,9.49577,11.5898,12.2649,6.50241,2.34144,0.50353,0.0633856,0,7.39911,8.13176,7.58366,6.47796,4.0169,2.11031,1.11336,0,15.0162,24.636,18.262,19.075,16.7208,5.61134,7.87177,0,7.85611,8.02963,7.40561,5.88108,3.29944,2.17669,1.1845,0,0.139238,0.167522,0.310828,-0.253025,0.866786,0,0,0,0.120819,-0.0252382,0.10731,0.449575,3.89218,0,0,0,0.118864,0.264853,0.291511,0.195886,3.73824,0,0,0,0.739061,0.79097,1.10105,1.1672,1.01472,0,0,0,0.178596,0.194512,0.0475493,0.0186172,0,0,0,0,0.849801,0.484285,1.10438,2.72734,0,0,0,0,0.746135,0.876218,1.46036,2.47403,0,0,0,0,2.03314,1.75887,0.591858,1.22397,0,0,0,0,2,1.33333,0.375,0.08,0,0,0,0,0,0,0.285714,0.190476,0.0535714,0.0114286,0,0,0,0,0,0,0.541191,8.03259,8.02547,8.00388,8.0036,6.07187,5.99467,5.99332,5.87461,20.6888,20.5825,20.5806,20.4887,14.708,14.7076,14.7031,14.6995,3.52304,3.50855,3.46864,3.4682,2.51416,2.45795,2.45716,2.32229,1.53575,1.34649,1.09211,1.08866,0.627507,0.625204,0.417637,0.406639,9.3772,8.91783,8.27389,8.24389,6,5.66568,5.34891,4.17259,22.0053,20.7824,20.7253,20.0865,14.6144,14.6097,14.2343,14.1007,5.26687,4.62265,3.90756,3.84129,2.21987,1.97585,1.46571,0.420203,3.46635,2.40824,1.72635,1.52014,1.34907,0.677925,0.0552234,0.00931279,2,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.473197,0,-0.352898,"553-90-2","METHYL OXALATE","Ethanedioic acid, dimethyl ester","Dimethyl oxalate","COC(=O)C(=O)OC",0.0584,11120,"dimethyl oxalate","oxalic acid dimethyl ester","dimethyl oxalate","dimethyl oxalate","dimethyl ethanedioate","oxalic acid dimethyl ester","InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3","LOMVENUNSWAXEN-UHFFFAOYSA-N","C4H6O4",118.09,"COC(=O)C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/11120","Blind"
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"Row1675",0,0,0,0,1,0,0,0,0,0,0,8,1,4,0.333333,2,6,17,6,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166.135,9.22973,18,12,18,12,1,0,0,75.0586,27.5489,1.53049,4,0.0277778,7.16704,1.63636,1.81712,15,42.1827,34.3333,0.309773,12.9695,0.720529,18.6118,1.03399,19.1093,1.06163,23.296,1.29422,14.6805,0.815581,56,222,92,7,324,28,828,2022,714,3903,12.1366,35.2136,206,3.12121,29.7381,21.5,164,0,260.5,10.75,2.11286,314,1019,11.4905,46.6952,502,151.25,151.273,162.671,150.98,150.13,150.143,199.512,2.29514,3.31083,3.3106,3.18052,3.31367,3.3225,3.32237,3.63707,2.72969,3.33465,23.2062,83.7472,40.6667,3.38889,9.13783,5.60906,5.16289,3.70211,2.47831,1.65308,0.761486,0.467422,0.322681,0.205673,0.137684,0.0826539,6.02032,3.17683,2.18766,1.3788,0.755382,0.447135,0.501694,0.264736,0.136728,0.0766001,0.0419657,0.0223568,9.13783,5.60906,5.16289,3.70211,2.47831,1.65308,0.794207,35.9638,2.31009,62.9324,23.0195,8.5888,3.26027,1.98716,2.33349,126,66,5.5,1.16667,6.44444,28,76,16,0.584127,0.320085,0.132016,0.0655319,0.75,2,0.597494,1.9183,2.61331,5.83205,172.478,1201.4,1.45915,3.55436,1.9183,4.20288,2.54302,1.71268,22.0226,0.4742,0.701166,1.38955,1.53049,27.5489,0.367031,2.63943,0.338338,2.50326,45.0586,0.600313,1.66667,0.553382,2.72548,49.0586,0.653604,1.44444,0.602508,2.72548,49.0586,0.653604,1.44444,0.602508,2.72548,49.0586,0.653604,1.44444,0.602508,2.72548,49.0586,0.653604,1.44444,0.602508,2.27841,1.79176,26.2182,26.2226,28.4641,35.7367,26.1655,26,26.0025,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,51.4364,51.4481,57.4018,77.197,51.2961,50.8554,50.8621,0,0,33.3714,0,0,0,0,0,0,0,0,0,33.3714,0,0,0,0,0,0,0,16,18,18,20,20,16,0,0,0,47.25,70.875,113.063,131.625,151.875,0,0,0,132,573.188,4.34233,4.9746,23.2419,12.1558,12.4,0,0,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,62,142,320,732,1308,12,24,0,88,0,384,13.8874,19.716,19.0689,14.5718,7.6004,5.52418,7.26517,0.447148,12.7689,17.3983,18.3927,14.1977,8.01957,4.05746,2.74719,1.00563,19.9643,28.88,35.669,36.659,26.0725,10.9722,9.71952,5.24028,18.5784,24.8666,24.4718,16.3133,8.63875,4.21309,2.05838,0.766479,0.587293,0.646427,0.187457,-0.345658,-0.345658,-0.745493,0.443301,0,0.164536,0.193221,0.845201,1.0328,-0.0784911,-0.100225,1.18967,0,0.861707,0.836943,0.909653,0.567857,0.300114,0.265932,0.161887,0,0.555758,0.745718,0.79412,0.939892,0.707678,0.80737,2.11015,0,0.201693,0.161876,0.19485,0.280962,0.461438,0.576797,0.0141414,0,0.219995,0.348782,0.645201,0.771763,0.135911,0.169889,0.245048,0,0.808931,1.03754,0.462693,0.234473,1.0223,1.27788,0.574458,0,0.764363,0.590742,1.22298,1.83447,1.83447,2.29309,0.0698803,0,3,1.77778,0.75,0.462222,0.361111,0.163265,0,0,0,0,0.272727,0.161616,0.0681818,0.0420202,0.0328283,0.0148423,0,0,0,0,0.592216,8.03082,8.02647,7.99931,7.999,6.3138,6.17993,6.148,6.00319,20.8952,20.7657,20.7275,20.6122,20.5605,20.4295,20.3948,20.2698,3.51773,3.51274,3.45933,3.459,2.78211,2.64547,2.618,2.45283,1.40239,1.232,1.20603,1.07466,0.651566,0.650412,0.412579,0.411106,9.17218,9.11173,8.38897,8,8,7.33977,7.22474,5.53913,23.1891,22.3273,21.8042,21.2152,20.6434,19.3548,19.0438,18.0283,5.26451,4.99841,4.54532,3.69474,3.64952,3.46,3.46,1.79021,4.03639,3.3769,2.71679,2.60674,2.09743,1.38927,1.08642,0.637783,0,0,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,0.684129,0.5,1.38399,"100-21-0","TEREPHTHALIC ACID","Terephthalic acid","benzene-1,4-dicarboxylic acid","OC(=O)c1ccc(cc1)C(O)=O",-5.0362,7489,"terephthalic acid","terephthalic acid","terephthalic acid","terephthalic acid","terephthalic acid","terephthalic acid","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H(H910)(H1112)","KKEYFWRCBNTPAC-UHFFFAOYSA-N","C8H6O4",166.13,"C1=CC(=CC=C1C(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/7489","Blind"
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"Row1896",0,0,0,3,0,0,0,0,0,0,0,2,6,7,0.368421,2,0,21,5,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,373.323,16.9692,22,17,24,19,3,0,7,98.1075,33.6271,1.5285,11,0.00400938,11.0382,1.632,1.91422,42,64.6623,45.6471,0.187175,19.3946,0.881572,23.2196,1.05544,22.5951,1.02705,26.56,1.20727,28.2397,1.28362,108,129.235,344,23,356.918,36.3333,1695,1816.79,1596,1794.56,15.5282,261.389,388,2.85294,59.8667,41.2476,289.888,28.0059,421,20.6238,0.955334,1110,5404,10.6709,51.7884,4255,304.294,302.759,371.4,353.556,347.706,361.848,315.868,2.21626,4.06207,4.06748,3.79754,3.87427,3.89825,3.83932,4.02055,0.387572,0.730722,4.64316,72.4184,24.5031,1.44136,12.801,7.70325,8.45465,8.77745,7.15872,5.42302,0.752998,0.405434,0.241561,0.14877,0.0832409,0.0497525,13.324,7.55035,8.28639,8.6058,6.59654,4.82771,0.783765,0.397387,0.236754,0.145861,0.0767039,0.0442909,10.4676,6.45923,6.6301,6.36753,5.28267,3.83931,1.19216,66.7458,2.51478,145.573,26.6161,13.463,3.56758,1.14523,2.82531,166,79,4.64706,0.650519,7.3564,33,215,28,0.6582,0.456508,0.244364,0.122236,1,2,0.480878,1.64571,2.23914,6.95836,304.522,2699.84,3.73452,4.06301,1.56565,4.12207,2.20897,1.96175,19.5574,0.35704,0.480226,1.3169,1.5285,33.6271,0.342758,2.93093,0.325183,2.42439,53.3366,0.543655,2.03504,0.51578,3.82307,84.1075,0.857299,0.636364,0.813343,4.0958,90.1075,0.918457,0.363636,0.871364,4.27761,94.1075,0.959228,0.181818,0.910045,4.36852,96.1075,0.979614,0.0909091,0.929386,2.79851,4.60517,36.5288,36.3407,45.057,37.9589,42.7402,41.9874,43.8133,4.52941,4.62845,0.2,3.78272,1.35127,1.72866,0.816254,69.1712,68.744,90.3568,72.6409,84.5768,82.6964,87.2552,0,64.7048,0,0,0,0,0,0,0,0,0,64.7048,0,31.5198,39.1647,0,0,0,0,0,35,59,86,109,117,108,87,61,32,74,119,168,206,231,228,190,116,737,1439,1.95251,7.91538,34.0239,17.0419,17.4903,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,79,0,0,0,0,0,19,54,148,414,1153,3226,5031,17,38,0,178,30,1028,33.0812,75.1937,147.314,122.82,58.903,10.1986,0,0,21.3946,41.248,54.0854,39.6224,18.7586,3.49202,0,0,25.9717,53.475,81.7171,67.6547,35.9283,9.2149,0,0,33.1312,69.6613,116.508,96.9098,49.787,9.46984,0,0,-0.114097,-0.112616,0.100909,0.444238,0.76884,2.23461,0,0,0.788661,0.437632,0.179569,0.367588,0.544917,0.240596,0,0,0.926049,0.772054,0.646324,0.77183,0.824241,0.50246,0,0,-0.132006,-0.129723,0.0809462,0.393042,0.498306,2.24008,0,0,0.810523,0.997006,1.2725,1.11326,1.3148,0,0,0,0.136112,0.275503,0.364556,0.369424,0.268311,0,0,0,0.380546,0.729853,0.907693,0.852377,0.551931,0,0,0,0.80383,0.992598,1.25012,1.02935,0.945251,0,0,0,6,6,5.19444,1.61444,0.403056,0,0,0,0,0,0.375,0.375,0.324653,0.100903,0.025191,0,0,0,0,0,1.20075,17.0076,17.0008,17.0001,17.0001,17.0001,17.0001,16.999,6.29145,22.4663,22.458,22.4549,22.4548,22.4545,22.4539,22.4483,20.8664,3.31555,3.30138,3.29464,3.29428,3.29269,3.29021,3.279,2.74809,1.25929,1.24788,1.2187,1.13291,1.05407,0.988298,0.881656,0.864141,17.1849,17.1086,17.0952,17.0917,17.0858,17.077,17,8.55405,23.8427,23.2306,23.183,23.043,22.8139,22.7005,22.4493,22.4377,5.46804,4.76325,4.48413,4.32725,3.87205,3.74366,3.60836,3.28,4.23661,3.58878,3.38103,3.16402,2.79558,2.69426,2.62157,2.315,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,2,0,0,0,0,0,2,0,0,0,0,1,0,0,2,1,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.576603,0,6.03564,"76-44-8","HEPTACHLOR","Heptachlor","1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene","ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl",-3.3979,3589,"157891010-heptachlorotricyclo[5.2.1.026]deca-38-diene","157891010-heptachlorotricyclo[5.2.1.026]deca-38-diene","157891010-heptachlorotricyclo[5.2.1.0<SUP>26</SUP>]deca-38-diene","157891010-heptachlorotricyclo[5.2.1.026]deca-38-diene","157891010-heptakis(chloranyl)tricyclo[5.2.1.026]deca-38-diene","157891010-heptachlorotricyclo[5.2.1.026]deca-38-diene","InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(314)10(916)17/h1-5H","FRCCEHPWNOQAEU-UHFFFAOYSA-N","C10H5Cl7",373.3,"C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3589","Blind"
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"Row2022",0,0,0,0,2,0,0,0,0,0,0,12,2,7,0.368421,0,12,25,10,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,320.049,11.4303,28,18,29,19,2,0,4,134.606,40.0837,1.43156,6,0.00231481,12.1369,1.8,1.9626,27,74.6684,64.5556,0.242844,21.8806,0.781451,27.7647,0.991597,27.6599,0.987854,33.824,1.208,29.9173,1.06847,90,156.42,172,12,273.306,37.3333,2432,3185.98,2347,3905.35,17.6509,70.852,581,3.79739,57.0635,37.65,467.667,21.9627,835.5,18.825,2.48517,985,4329,16.5808,97.7083,2135,433.628,432.694,474.448,463.593,460.035,468.637,440.668,2.02346,2.71188,2.71382,2.61663,2.64425,2.65289,2.63167,2.69692,0.636451,0.381694,5.05661,79.616,30.716,1.70645,13.121,8.59222,7.76691,6.04686,4.97582,4.05544,0.728942,0.452222,0.298727,0.183238,0.118472,0.0811089,12.3091,7.0026,5.89261,3.82152,2.7999,2.00305,0.683838,0.368558,0.226639,0.115804,0.0666642,0.040061,11.7876,7.82242,6.70458,5.35887,4.3208,3.40467,1.10567,64.2551,2.90727,126.062,25.8394,14.0033,6.15361,3.33619,4.78727,258,126,7,0.888889,10.4938,43,388,50,0.579431,0.336276,0.185775,0.105401,0.8,2,0.463325,2.19716,2.87738,7.0685,440.239,4106.8,3.41938,4.1426,1.43552,4.81178,2.78678,1.97302,29.0617,0.331136,0.488347,1.00705,1.43156,40.0837,0.297785,3.37579,0.279096,2.12095,59.3867,0.441189,2.6864,0.413499,3.39629,95.0962,0.706478,1.41106,0.662138,3.98523,111.586,0.828986,0.822127,0.776956,4.05666,113.586,0.843844,0.750698,0.790882,4.15505,116.341,0.86431,0.652309,0.810064,2.3962,3.58352,49.3106,49.1983,54.4327,50.1652,53.0339,52.5807,53.681,2.58824,2.64483,0.114286,2.16156,0.772152,0.987805,0.466431,96.0331,95.7518,108.751,98.1688,105.296,104.174,106.896,0,0,100.733,0,0,0,0,0,0,0,0,0,100.733,0,0,0,0,0,0,0,26,33,42,50,42,43,38,26,18,76,129.75,217.875,209.25,274.219,359.438,379.688,410.063,379,3079.74,8.12595,30.4521,35.9909,18.0988,18.3278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,0,0,0,0,0,19,45,104,249,587,1408,2430,18,38,0,142,0,644,27.6459,47.5961,47.9438,52.8897,65.7073,35.898,32.6584,16.4091,22.8806,34.5368,39.2713,39.0193,38.0719,28.1442,17.0092,7.60791,29.664,49.9193,64.7894,66.5831,68.4555,55.241,36.0006,17.5204,38.3413,60.9006,68.2368,70.9121,76.3561,53.4316,35.6877,16.4792,0.165339,0.33555,0.284618,0.381716,0.703928,0.432649,1.23582,1.45068,0.584174,0.562286,0.732453,0.626374,0.743598,0.820189,0.476087,0.324265,0.86272,0.857817,0.914449,0.874133,0.932468,0.943483,0.733304,0.674232,0.051348,0.239852,0.0790623,0.113736,0.4914,0.119501,1.05101,1.26047,0.643453,0.684692,1.01132,1.38646,1.28228,1.5062,1.03097,1.45754,0.212126,0.231964,0.145777,0.195877,0.175485,0.107775,0.130149,0.229176,0.650683,0.692187,0.433248,0.568402,0.469981,0.295597,0.403152,0.626809,0.57364,0.596478,0.74301,0.97066,0.89992,1.02832,0.623377,0.935066,3.5,2.22222,1.625,1.32444,0.472222,0.422041,0.170139,0.037037,0.015625,0,0.205882,0.130719,0.0955882,0.0779085,0.0277778,0.0248259,0.0100082,0.00217865,0.000919118,0,0.575808,17.0048,17.0005,17.0001,16.999,6.32478,6.29682,6.19194,6.148,22.464,22.4563,22.4547,22.4483,20.903,20.8753,20.77,20.7275,3.31096,3.29679,3.29444,3.279,2.79043,2.76344,2.6579,2.618,1.26667,1.232,1.23055,1.22834,1.13635,1.08134,1.07085,0.924855,17.1804,17.0924,17.0924,17,8.6431,8.43091,7.70331,7.22474,23.4878,23.3325,23.2664,22.7453,22.6079,22.4493,22.0638,21.8042,5.22847,5.03936,4.61132,4.18083,4.08725,3.80348,3.69474,3.28,4.11209,3.9617,3.4577,3.11264,3.03678,2.71504,2.60674,2.315,0,0,2,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,2,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.763496,0.631579,5.93369,"53-19-0","O,P'-DDD","o,p'-DDD","1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene","ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1",-5.7122,4211,"1-chloro-2-[22-dichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-2-[22-dichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-2-[22-dichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-2-[22-dichloro-1-(4-chlorophenyl)ethyl]benzene","1-[22-bis(chloranyl)-1-(2-chlorophenyl)ethyl]-4-chloranyl-benzene","1-chloro-2-[22-dichloro-1-(4-chlorophenyl)ethyl]benzene","InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-813-14H","JWBOIMRXGHLCPP-UHFFFAOYSA-N","C14H10Cl4",320,"C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/4211","Blind"
"Row2032",0,0,0,0,2,0,0,0,0,0,0,12,2,8,0.4,0,12,26,9,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,354.494,12.6605,28,19,29,20,2,0,5,134.606,41.164,1.47014,7,0.00200469,12.4245,1.74046,1.92307,28,80.6896,71.3684,0.241188,22.6198,0.807849,28.1451,1.00518,27.915,0.996964,33.824,1.208,31.7303,1.13322,98,164.025,200,14,289.265,39.6667,2818,3610.69,2712,4322.2,18.5756,162,678,3.96491,61.9806,40.4253,540.667,24.0882,1020,20.2127,2.44361,1062,4488,19.4639,116.826,2296,501.382,500.145,555.5,541.11,536.392,547.797,510.716,2.03652,2.62155,2.62388,2.50754,2.54061,2.55094,2.52554,2.60365,0.640264,0.398593,5.95583,94.0378,31.9784,1.68307,14.0436,8.87603,8.93171,6.13676,5.08907,4.08747,0.739137,0.443801,0.30799,0.180493,0.115661,0.0786053,13.3656,7.34349,7.31954,3.89261,2.88878,1.95021,0.703454,0.367175,0.252398,0.114489,0.0656541,0.037504,12.3769,7.99113,7.26537,5.41853,4.39545,3.46871,1.10152,67.857,2.95931,137.213,28.962,15.2626,6.10193,3.92333,4.90165,290,142,7.47368,1.07479,11.5734,47,463,55,0.59787,0.318746,0.167841,0.0978029,1,2,0.44715,2.3318,2.96923,7.21995,507.738,4895.12,2.83978,4.21768,1.52432,4.84866,2.8419,2.00082,30.0177,0.309003,0.458171,0.931768,1.47014,41.164,0.305811,3.33721,0.286618,2.23096,62.467,0.464073,2.57639,0.434946,2.99468,83.851,0.622937,1.81267,0.58384,3.28039,91.851,0.68237,1.52696,0.639543,3.28039,91.851,0.68237,1.52696,0.639543,3.28039,91.851,0.68237,1.52696,0.639543,2.42417,3.58352,54.1183,53.976,60.5645,55.1994,58.8116,58.2425,59.6231,3.23529,3.30604,0.142857,2.70194,0.96519,1.23476,0.583039,105.001,104.646,120.986,107.697,116.658,115.25,118.663,0,0,110.495,0,0,0,0,0,0,0,0,0,110.495,0,0,0,0,0,0,0,29,34,44,52,48,56,40,24,24,76.5,132.75,226.125,229.5,324,379.688,364.5,489.797,410,3059.1,7.46121,29.8698,37.7646,19.1029,19.313,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,52,0,0,0,0,0,20,49,112,275,642,1578,2695,19,40,0,156,0,724,30.5136,67.3931,51.2929,58.3846,57.8627,42.3555,69.1439,14.1613,23.6198,36.8886,40.5304,40.2376,39.1967,30.4024,20.7135,8.79983,30.0567,51.355,65.9167,67.0012,69.3252,57.1283,38.112,18.5189,40.1543,70.6027,72.4489,75.5059,76.305,59.5725,53.1631,18.5597,0.037941,0.424686,0.213524,0.293096,0.255154,0.240865,1.71348,0.470626,0.345797,0.704277,0.632108,0.529129,0.96095,0.409287,0.249526,0.516341,0.762005,0.934343,0.881475,0.874334,1.05071,0.697262,0.632869,0.763693,-0.0277646,0.406821,-0.014824,0.0168393,0.0321955,-0.0602351,1.64277,0.0473345,0.715978,0.632473,0.986205,1.32602,1.40771,1.58587,0.74843,2.09145,0.291441,0.210161,0.19471,0.307373,0.152333,0.133354,0.227771,0.226324,0.893152,0.580796,0.572579,0.840702,0.349187,0.446824,0.624699,0.518792,0.682515,0.62283,0.698699,0.93956,1.0897,1.15313,0.511429,1.432,5.5,2.66667,2,1.40444,0.527778,0.726531,0.173611,0.0493827,0.05125,0,0.305556,0.148148,0.111111,0.0780247,0.029321,0.0403628,0.00964506,0.00274348,0.00284722,0,0.727759,17.0067,17.0007,17.0001,16.999,16.999,6.32479,6.29682,6.19173,22.4711,22.4565,22.4547,22.4483,22.4483,20.9031,20.8753,20.7687,3.32567,3.29696,3.29444,3.279,3.279,2.79078,2.76343,2.65447,1.26551,1.232,1.232,1.22834,1.1328,1.08134,1.0679,0.921809,17.2684,17.0924,17.0924,17,17,8.64563,8.43091,7.68167,23.6381,23.3595,23.3325,22.8298,22.6079,22.4493,22.4493,21.84,5.23609,5.03936,4.83284,4.30199,4.08725,3.69474,3.69474,3.28,4.10866,3.9617,3.69367,3.22526,3.03678,2.60674,2.60674,2.315,0,0,1,1,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,8,2,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.70044,-0.724226,0.6,6.16603,"50-29-3","P,P'-DDT","p,p'-DDT","1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)","ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",-6.7959,3036,"1-chloro-4-[222-trichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-4-[222-trichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-4-[222-trichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloro-4-[222-trichloro-1-(4-chlorophenyl)ethyl]benzene","1-chloranyl-4-[222-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene","1-chloro-4-[222-trichloro-1-(4-chlorophenyl)ethyl]benzene","InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(1718)19)10-3-7-12(16)8-4-10/h1-813H","YVGGHNCTFXOJCH-UHFFFAOYSA-N","C14H9Cl5",354.5,"C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3036","Blind"
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"Row2128",0,0,0,0,1,0,0,0,0,0,0,8,1,20,0.714286,2,6,33,38,0,0,0,0,24,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.57,5.91773,66,28,66,28,1,0,0,398.93,81.4697,1.23439,6,0.000144676,17.682,1.75,1.88043,34,146.25,191,0.302537,40.2246,0.609463,63.098,0.956031,63.8057,0.966753,81.152,1.22958,42.2895,0.64075,124,306,188,9,448,60,10428,14634,9890,18455,27.8976,1722,2674,7.07407,94.8303,55.5235,2574.67,0,7207.5,27.7617,6.89358,3458,23431,42.6834,306.169,5596,2359.92,2360.42,2613.03,2353.93,2335.1,2335.38,3292.71,2.24523,1.21313,1.21303,1.1613,1.21425,1.21777,1.21772,1.33022,2.11727,5.35982,30.5564,337.617,61.3333,2.19048,20.7778,13.4136,11.3376,7.71854,5.7743,4.265,0.742065,0.479057,0.333457,0.208609,0.137483,0.0927175,18.1682,10.8471,8.30379,4.68483,2.9872,1.8534,0.648863,0.387396,0.244229,0.126617,0.0711238,0.0402913,20.7778,13.4136,11.3376,7.71854,5.7743,4.265,1.16219,83.4527,4.06582,197.372,61.8769,24.5313,14.4857,11.188,12.6911,774,398,14.2143,2.67347,40.4286,132,1652,144,0.548214,0.281838,0.141334,0.0737876,0.9,2,0.343382,3.18201,3.98143,8.27959,1504.98,22139.6,3.6645,4.76466,1.77833,5.2635,3.7534,2.1747,86.9717,0.30449,0.49818,0.780495,1.23439,81.4697,0.20422,4.81001,0.200722,2.06499,136.289,0.341638,3.9794,0.335785,3.6047,237.91,0.596371,2.43969,0.586155,3.86198,254.891,0.638936,2.18241,0.627991,4.21076,277.91,0.69664,1.83363,0.684705,4.21076,277.91,0.69664,1.83363,0.684705,2.35134,1.79176,179.186,179.222,197.354,246.276,178.757,177.41,177.43,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,357.373,357.447,395.181,498.275,356.48,353.675,353.717,0,0,95.0374,0,0,0,0,0,0,0,0,0,95.0374,0,0,0,0,0,0,0,34,37,42,46,42,42,40,43,40,68.75,103.875,153.813,145.625,172.969,149.688,191.156,163.875,652,2559.69,3.9259,21.5101,54.9137,28.0764,28.1616,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,62,133,298,656,1485,2690,28,56,0,192,0,770,33.1813,43.3461,45.1689,46.0286,44.3909,37.3148,37.2024,34.4816,39.6541,56.8444,64.6229,61.7602,56.3443,54.7867,53.7191,50.043,65.9433,120.796,159.734,173.351,149.878,138.026,140.448,134.112,45.7083,65.1613,73.0004,66.6622,60.6875,61.3742,60.3697,56.9883,0.883604,0.925012,0.725245,0.401627,0.572756,0.707738,0.660259,0.805647,0.640151,0.739213,0.502835,0.470797,0.490285,0.56154,0.386744,0.375264,0.76481,0.804569,0.604465,0.554782,0.61454,0.703555,0.518201,0.623151,0.897868,0.944146,0.926612,0.974948,1.02904,0.966369,0.992373,0.91462,0.057651,0.0474773,0.074255,0.0958944,0.0526493,0.0539017,0.0402524,0.064895,0.227205,0.18711,0.366854,0.459928,0.458944,0.579153,0.855232,0.637697,0.355414,0.292694,0.455095,0.53839,0.66845,0.823273,1.08054,1.08133,0.556902,0.501535,1.03962,1.51095,0.843203,0.678464,0.764162,0.707509,4.5,2.44445,1.625,1.02222,0.694444,0.406531,0.243056,0.238347,0.15125,0.156923,0.166667,0.090535,0.0601852,0.0378601,0.0257202,0.0150567,0.00900206,0.00882767,0.00560185,0.00581195,0.425267,8.03111,8.02647,8.00313,8.00285,6.31541,6.21116,6.19843,6.1702,20.8971,20.7909,20.778,20.7536,20.7401,20.7384,20.7375,20.6677,3.51832,3.51269,3.46716,3.4668,2.78351,2.68099,2.66839,2.63749,0.907519,0.907484,0.864026,0.863792,0.629884,0.629201,0.412865,0.411309,9.28688,9.17603,8.46634,8.32749,8.28415,7.9338,7.9338,7.48723,23.2074,22.5316,22.5316,22.174,22.1646,22.131,22.0225,21.4915,5.34226,5.01562,4.70219,4.42708,4.4225,4.1762,4.17435,3.78351,4.06711,3.19141,3.15908,3.01424,3.01045,2.6945,2.68482,2.42918,4,10,2,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,8,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,-0.84821,0.214286,5.42641,"27554-26-3","DIISOOCTYL PHTHALATE","Diisooctyl phthalate","bis(6-methylheptyl) benzene-1,2-dicarboxylate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",-5.2596,33934,"bis(6-methylheptyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(6-methylheptyl) ester","bis(6-methylheptyl) benzene-12-dicarboxylate","bis(6-methylheptyl) benzene-12-dicarboxylate","bis(6-methylheptyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(6-methylheptyl) ester","InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-1015-1619-20H5-811-1417-18H21-4H3","IJFPVINAQGWBRJ-UHFFFAOYSA-N","C24H38O4",390.6,"CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/33934","Blind"
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"Row2455",0,0,0,1,2,0,0,0,0,0,0,15,6,0,0,0,15,22.5,9,0,0,0,0,12,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,185.27,8.42138,22,13,24,15,3,0,0,98.1075,26.5586,1.20721,4,0.00491046,10.6328,2.22857,2.26575,19,45.5386,33.6923,0.250082,16.3525,0.743297,20.8196,0.946346,21.1498,0.961354,26.656,1.21164,21.6711,0.985048,72,136.063,150,13,270.25,26,1056,1475.56,1101,2040,12.6946,3.60555,219,2.80769,36.9833,27.0762,140.207,17.4271,245,13.5381,1.30524,815,4732,1.37464,21.5489,2805,133.813,133.805,144.917,145.773,144.607,146.479,133.416,1.76163,4.55154,4.55164,4.39142,4.37743,4.3964,4.36567,4.55669,1.60012,0.322531,3.78753,25.154,23.2222,1.78632,8.67336,6.44949,5.65248,5.09118,4.57417,3.82056,0.667182,0.429966,0.269166,0.169706,0.108909,0.0734724,8.6188,5.9047,5.20719,4.52966,3.831,2.77076,0.662985,0.393647,0.247962,0.150989,0.0912143,0.0532839,8.43766,6.17732,5.22433,4.55144,3.95813,3.25626,1.18094,42.7794,2.61414,87.058,16.1057,7.10298,2.57482,0.973867,1.40684,144,64,4.92308,0.710059,4.89941,26,100,16,0.57381,0.350315,0.211876,0.116428,0.5,0,0,1.57662,2.38714,6.11205,186.197,1338.54,2.77736,3.67997,0.890492,4.54008,2.42649,1.77908,13.0918,0.290139,0.409695,0.937812,1.20721,26.5586,0.270709,3.25222,0.242544,1.91398,42.1075,0.429198,2.54545,0.384543,2.64125,58.1075,0.592284,1.81818,0.530661,3.36852,74.1075,0.75537,1.09091,0.67678,3.55034,78.1075,0.796142,0.909091,0.713309,3.36852,74.1075,0.75537,1.09091,0.67678,2.46869,5.12396,21.235,21.2339,22.8496,21.18,22.9798,22.8028,23.0878,0.625,0.625399,0.0555555,0.645333,0.0116279,0.0714286,-0.0245901,42.8123,42.8122,45.6437,42.8084,45.948,45.5341,46.2001,0,11.1346,32.8976,0,0,0,0,0,0,0,0,11.1346,32.8976,0,0,51.7877,0,0,0,0,21,30,42,52,50,54,56,36,30,101.25,212.625,394.875,569.531,922.641,1435.22,1383.96,1729.95,441,11244.2,25.497,121.811,27.4517,13.0367,13.493,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,36,87,213,522,1286,2172,13,30,0,114,10,534,19.2344,29.1886,28.0146,19.1237,9.00795,4.2242,0.55283,0.0211285,18.6054,28.0792,29.0633,23.5242,15.0319,8.79001,2.97626,0.371119,23.6428,38.1417,47.1448,43.0052,31.9708,22.2156,11.7338,2.62392,34.0489,51.8108,53.157,41.13,23.2583,12.5794,3.74852,0.394832,0.463471,0.541433,0.568788,0.491457,0.28156,0.28156,0,0,0.581252,0.435743,0.567795,0.796635,1.41777,1.41777,0,0,0.775481,0.740814,0.872723,0.973605,1.24743,1.24743,0,0,0.42728,0.516905,0.589934,0.520226,0.331018,0.331018,0,0,0.753391,1.0278,1.08241,0.790991,0,0,0,0,0.195129,0.244647,0.232701,0.170051,0,0,0,0,0.461231,0.641812,0.690483,0.504584,0,0,0,0,0.71196,1.01709,1.12415,0.821492,0,0,0,0,1.5,1.33333,1.13889,0.274444,0.118333,0.0244444,0,0,0,0,0.125,0.111111,0.0949074,0.0228704,0.00986111,0.00203704,0,0,0,0,0.365787,16.0045,6.34851,6.28079,6.19633,6.148,6.14688,6.10399,5.89331,24.4407,20.9266,20.8603,20.7758,20.7275,20.7245,20.6835,20.4717,2.88069,2.75079,2.73127,2.66504,2.618,2.57399,2.55532,2.35159,1.52269,1.48599,1.27205,1.232,1.22513,1.1847,1.09555,1.04152,16.3005,8.72814,8.31626,7.61159,7.22474,7.14333,6.86299,5.09586,25.2195,23.1477,22.8958,22.1884,21.8042,21.5763,21.4425,19.6421,5.51243,4.78626,4.23658,4.05915,3.69474,3.33299,2.76142,1.47977,4.70345,3.69826,3.53613,2.98613,2.60674,2.24499,2.10399,1.40848,0,0,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.49185,-0.897156,1,4.94798,"132-65-0","DIBENZOTHIOPHENE","Dibenzothiophene","dibenzo[b,d]thiophene","c1cccc2[s]c3ccccc3c21",-3.6882,3023,"dibenzothiophene","dibenzothiophene","dibenzothiophene","dibenzothiophene","dibenzothiophene","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","C12H8S",184.26,"C1=CC=C2C(=C1)C3=CC=CC=C3S2","https://pubchem.ncbi.nlm.nih.gov/compound/3023","Blind"
"Row2457",0,0,1,0,1,0,0,0,0,0,0,1,3,2,0.181818,1,0,12,16,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136.24,5.24,26,10,27,11,2,0,0,122.211,24.9922,0.961237,5,0.0340207,6.76157,1.73913,1.96631,13,30.0226,20.4,0.259153,15.6275,0.601058,24.1804,0.930015,24.3725,0.937403,31.36,1.20615,16.4023,0.630856,54,68,108,10,162,20,476,530,421,516,9.3859,12.4097,102,2.26667,24.5833,19,73.9749,6.12404,93.5,9.5,0.986091,236,802,5.86032,21.8286,602,97.5,97.5,97.5,97.5,97.5,97.5,97.5,2.15554,4.40955,4.40955,4.40955,4.40955,4.40955,4.40955,4.40955,0.643519,1.12873,3.85338,35.1625,17.0833,1.70833,7.35337,4.62103,4.91512,4.20367,3.05915,2.04862,0.735337,0.420093,0.273062,0.168147,0.109255,0.0682872,6.98313,4.29788,4.5035,3.77724,2.61466,1.68506,0.698313,0.390716,0.250195,0.15109,0.0933809,0.0561685,7.35337,4.62103,4.91512,4.20367,3.05915,2.04862,1.17215,27.7262,2.11786,57.5192,19.2193,6.45044,1.66385,0.65975,1.07326,74,35,3.5,0.5,2.88,16,44,10,0.6325,0.386186,0.172844,0.0772148,0.333333,2,0.664386,1,1.89698,5.36053,85.3643,546.774,2.52193,3.30286,1.92193,3.34166,1.9926,1.61243,10.8201,0.435936,0.578262,1.53952,0.961237,24.9922,0.204499,3.7392,0.199951,1.90217,49.4565,0.40468,2.79826,0.39568,3.27661,85.1919,0.697086,1.42383,0.681583,3.64237,94.7017,0.7749,1.05807,0.757666,3.71929,96.7017,0.791265,0.981145,0.773668,3.71929,96.7017,0.791265,0.981145,0.773668,2.55446,2.99573,19.8835,19.8835,19.8835,19.8835,19.8835,19.8835,19.8835,-0.000000000000024869,-0.00000000000000710543,-0.000000000000024869,-0.000000000000024869,-0.000000000000024869,-0.000000000000024869,-0.000000000000024869,40.888,40.8879,40.888,40.888,40.888,40.888,40.888,12.2952,0,20.5857,0,0,0,0,0,0,0,12.2952,0,20.5857,23.8714,0,0,0,0,0,0,18,25,28,30,22,10,2,0,0,28,33,36,30,12,4,0,0,156,185,1.1859,0.326989,19.923,10.0994,10.6381,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,29,72,186,469,1209,1986,10,22,0,102,0,592,12.3427,18.2524,17.1826,9.11394,2.19783,0.183114,0,0,16.6275,26.3818,31.4713,25.6325,12.7904,3.21636,0,0,25.9636,49.0622,67.5723,79.5073,54.7465,22.7407,0,0,18.3062,28.7849,34.6446,28.5153,14.1042,3.42188,0,0,0.930615,0.861202,0.944137,1.02119,0,0,0,0,0.270625,0.637297,0.822777,1.44398,0,0,0,0,0.57263,0.823165,0.965593,1.37434,0,0,0,0,0.88253,0.967926,1.02271,1.1558,0,0,0,0,0.0511321,0.038449,0.0432657,0.0175767,0,0,0,0,0.426994,0.321079,0.361302,0.146779,0,0,0,0,0.972754,0.731466,0.8231,0.334384,0,0,0,0,0.102394,0.175991,0.259924,0.337902,0,0,0,0,3.5,2.22222,1.75,0.444444,0,0,0,0,0,0,0.388889,0.246914,0.194444,0.0493827,0,0,0,0,0,0,0.87963,6.28597,6.21307,6.12473,6.08264,5.999,5.999,5.91588,5.87356,20.8655,20.7926,20.7042,20.6621,20.5785,20.5785,20.4954,20.4531,2.75597,2.68307,2.59473,2.55265,2.469,2.469,2.38588,2.34356,1.2192,1.18071,1.14628,1.063,1.0135,0.979114,0.930236,0.815149,8.59797,7.77396,7.20734,6.80373,6,6,5.19627,4.79266,23.1775,22.3535,21.7868,21.3832,20.5795,20.5795,19.7758,19.3722,5.06797,4.24396,3.67734,3.27373,2.47,2.47,1.66627,1.26266,3.73384,3.00623,2.29227,1.86894,1.48927,1.19237,1.064,0.546072,2,0,0,0,3,2,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,2,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.960253,0,3.37445,"127-91-3","beta-PINENE","beta-Pinene","6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane","CC1(C)C2CC1CCC2=C",0.4669,14896,"66-dimethyl-2-methylene-norpinane","66-dimethyl-2-methylenebicyclo[3.1.1]heptane","66-dimethyl-2-methylidenebicyclo[3.1.1]heptane","66-dimethyl-2-methylidenebicyclo[3.1.1]heptane","66-dimethyl-2-methylidene-bicyclo[3.1.1]heptane","66-dimethyl-2-methylene-norpinane","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(82)3/h8-9H14-6H22-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","C10H16",136.23,"CC1(C2CCC(=C)C1C2)C","https://pubchem.ncbi.nlm.nih.gov/compound/14896","Blind"
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"Row2584",0,0,0,0,1,0,0,0,0,0,0,8,1,5,0.384615,2,6,18,11,0,0,0,0,10,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,177.206,7.38356,24,13,24,13,1,0,0,110.039,36.7661,1.53192,3,0.0170103,8.14787,1.73333,1.87154,13,48.4911,42.4615,0.323321,16.0565,0.66902,23.5137,0.979739,23.996,0.999831,29.92,1.24667,17.2462,0.718593,58,186,88,6,261,28.5,1117,2128,1007,3380,13.4925,36.3456,276,3.53846,32.431,22.9151,244.333,0,387,11.4575,3.2666,396,1470,14.064,59.2365,601,219.321,219.362,243.383,217.695,217.743,215.354,251.295,2.14044,2.68916,2.68895,2.56519,2.69479,2.69828,2.70473,2.86314,1.93176,4.09093,15.5759,154.75,35,2.69231,9.6818,6.18154,5.47446,3.33422,2.89284,1.71407,0.744754,0.475503,0.342154,0.208389,0.152255,0.0952258,7.41035,4.02604,2.79299,1.46705,0.952772,0.502332,0.570027,0.309695,0.174562,0.0916905,0.0501459,0.0279073,9.6818,6.18154,5.47446,3.33422,2.89284,1.71407,0.929086,38.6522,2.5319,67.4321,26.4961,9.61918,4.53171,3.63079,3.35318,161,83,6.38462,1.02959,6.88757,31,149,24,0.552564,0.267988,0.147251,0.0663919,1,2,0.569298,2.19969,2.83194,6.06274,220.891,1673.32,3.08505,3.67404,1.82625,4.36313,2.749,1.76073,23.0355,0.38133,0.582777,1.06626,1.53192,36.7661,0.334118,3.05304,0.315341,2.43564,58.4553,0.531223,2.14933,0.501368,3.53832,84.9197,0.771723,1.04664,0.728352,3.85539,92.5293,0.840877,0.729574,0.793619,3.97018,95.2842,0.865912,0.614787,0.817248,3.97018,95.2842,0.865912,0.614787,0.817248,2.20176,1.79176,34.8746,34.8808,38.5266,40.0255,34.6298,34.6354,34.2766,0.642857,0.641011,-0.333616,-3.53345,0.678626,0.729251,0.757096,69.1064,69.1205,77.3868,83.5845,68.5809,68.5415,67.796,0,0,38.0357,0,0,0,0,0,0,0,0,0,38.0357,0,0,0,0,0,0,0,16,16,19,18,14,12,10,6,4,36.75,60.625,81.9375,59.0625,65.8125,75.9375,45.5625,45.5625,141,530.75,3.76418,4.39462,25.3619,13.1599,13.3406,0,4,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,29,61,137,291,655,1199,13,26,0,90,0,362,14.9334,19.6706,17.319,16.2092,11.9257,10.2831,7.11859,3.36725,15.7293,21.1376,21.3217,17.2539,14.7312,12.8575,10.251,6.37274,24.6357,39.6906,50.0118,43.691,35.3512,30.0424,25.3883,20.4351,22.3561,29.4166,27.8286,21.8662,17.9888,15.7596,12.2053,7.251,0.380483,0.39121,0.0738631,0.181687,0.409611,0.305912,0.243693,-0.0051848,0.192375,0.745982,0.213649,0.630441,0.345797,0.755797,0.894469,1.1201,0.646588,0.723067,0.547835,0.56192,0.648704,0.873652,0.969574,1.08641,0.801274,1.0003,0.843485,1.12507,0.883246,0.980893,1.02216,1.11839,0.114486,0.0295234,0.134294,0.050151,0.114878,0.102244,0.116276,0.139933,0.383738,0.58349,0.355811,0.690002,0.573383,0.633555,0.75687,0.885279,1.00847,0.584442,0.819182,0.743713,0.971636,0.882592,1.1379,1.27502,1.28817,1.12475,1.87633,1.32302,0.911789,1.02576,1.09415,1.36768,3,0.666667,0.8125,0.311111,0.229167,0.182041,0.0659722,0.0408163,0,0,0.25,0.0555556,0.0677083,0.0259259,0.0190972,0.0151701,0.00549768,0.00340136,0,0,0.442356,8.02328,8.02069,7.01983,6.30059,6.15493,6.148,6.14401,6.05094,20.8831,20.7511,20.7281,20.7275,20.6485,20.5176,20.4302,20.4295,3.50576,3.50189,2.97297,2.76471,2.618,2.61465,2.60505,2.50968,1.23456,1.232,1.08444,1.05263,1.00424,0.414742,0.412959,-0.0139574,9.06557,8.85786,8.54001,7.71973,7.22474,6.98195,6.70954,6.16909,23.0547,22.3599,21.8651,21.8042,21.4324,20.1734,19.436,19.3548,5.13869,4.91691,4.64925,3.94507,3.69474,3.04548,2.86793,2.55435,3.89044,3.34045,2.8443,2.60674,2.59397,1.48469,1.08915,0.989373,1,1,0,0,0,0,0,5,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,5,0,1,0,0,1,0,1,0,0,1,1,0,1,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.74763,0.461538,1.32642,"102-01-2","ACETOACETANILIDE","Acetoacetanilide","3-oxo-N-phenylbutanamide","CC(=O)CC(=O)Nc1ccccc1",-4.2798,7592,"3-oxo-N-phenyl-butanamide","3-oxo-N-phenylbutanamide","3-oxo-<I>N</I>-phenylbutanamide","3-oxo-N-phenylbutanamide","3-oxidanylidene-N-phenyl-butanamide","3-keto-N-phenyl-butyramide","InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H7H21H3(H1113)","DYRDKSSFIWVSNM-UHFFFAOYSA-N","C10H11NO2",177.2,"CC(=O)CC(=O)NC1=CC=CC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/7592","Blind"
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"Row2630",0,0,0,0,2,0,0,0,0,0,0,11,3,1,0.0833333,0,11,17.5,9,0,0,0,0,10,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,143.191,7.15953,20,11,21,12,2,0,0,86.4386,24.69,1.2345,3,0.0170103,8.14787,2,2.09743,14,35.7752,26.1818,0.277533,13.9234,0.696172,18.9882,0.949412,19.3806,0.969028,24.336,1.2168,16.2538,0.812688,56,120,100,9,213,22.5,664,1051,638,1503,10.7975,5.91608,144,2.61818,27.6333,20.781,94.481,7.1406,152.5,10.3905,1.20721,424,1903,2.65859,19.9452,942,97.9762,97.9799,100.253,97.8021,97.8419,97.5695,99.0728,1.93232,4.29095,4.29091,4.26607,4.29274,4.29233,4.29511,4.27933,0.843796,1.62387,3.67519,29.5224,23,2.09091,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.698345,0.446681,0.295178,0.190094,0.124323,0.0841807,6.1188,3.60406,2.60659,1.77352,1.2078,0.829345,0.556255,0.300338,0.162912,0.0886761,0.048312,0.0267531,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.901015,32.4497,2.34439,61.8779,9.29886,6.37746,2.36565,1.10397,1.37153,108,51,4.63636,0.760331,3.32231,20,68,15,0.570563,0.324663,0.1773,0.101298,1,2,0.628988,1.82307,2.28459,5.61078,125.652,807.952,3.27761,3.44086,1.24067,4.10852,2.34948,1.66445,15.1355,0.431107,0.608812,1.3647,1.2345,24.69,0.285636,3.08743,0.261108,2.01904,40.3807,0.467161,2.30289,0.427045,2.80161,56.0322,0.648231,1.52032,0.592567,3.68418,73.6837,0.85244,0.637744,0.77924,3.92193,78.4386,0.907449,0.4,0.829525,4.12193,82.4386,0.953724,0.2,0.871827,2.33324,3.55535,18.3157,18.3166,18.8439,18.5683,18.276,18.2851,18.223,0.142857,0.142468,-0.0967743,0.0274223,0.161184,0.156997,0.185668,36.4886,36.4907,37.7845,37.1092,36.3908,36.4131,36.2603,0,0,33.5397,0,0,0,0,0,0,0,0,0,33.5397,0,0,0,31.1437,0,0,0,16,20,25,31,24,20,18,15,2,65.25,121.5,222.75,250.594,318.938,427.148,538.207,76.8867,194,2084.27,10.7437,21.3137,22.5097,11.0733,11.5117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,64,150,347,813,1425,11,24,0,88,0,396,12.9493,17.6821,16.4025,10.3398,5.66843,1.99157,0.300922,0.0140857,14.7532,21.2671,22.2817,16.6337,9.81994,4.49541,1.58856,0.247412,20.9516,32.2107,40.6647,37.9285,26.4468,15.1994,7.35305,1.74928,23.9377,33.9609,34.5548,24.7175,14.1995,6.16963,1.97348,0.263222,0.668359,0.572653,0.531637,0.285537,-0.288695,-1.43716,0,0,0.325931,0.55775,0.623216,0.734002,1.25892,2.03917,0,0,0.767023,0.859254,0.940116,1.01293,1.15962,1.4256,0,0,0.881729,0.929587,0.95335,1.02066,1.17601,1.46553,0,0,0.0447478,0.0396453,0.050532,0.0823191,0.115797,0.219371,0,0,0.19535,0.155499,0.126178,0.144908,0.090667,0.029526,0,0,0.701363,0.527947,0.569985,0.803302,0.752582,1.11682,0,0,0.441634,0.662452,0.757087,1.3249,2.64981,5.29961,0,0,2,1.11111,0.4375,0.555556,0.0833333,0.04,0,0,0,0,0.2,0.111111,0.04375,0.0555556,0.00833333,0.004,0,0,0,0,0.42275,7.01261,6.35025,6.23742,6.19268,6.14626,6.09015,5.90618,5.84829,20.9311,20.82,20.7727,20.7285,20.6707,20.4866,20.4299,20.3845,2.96219,2.8163,2.70225,2.66188,2.6123,2.55866,2.37552,2.31679,1.53195,1.47363,1.28957,1.23361,1.18722,1.14173,1.03847,-0.00788835,8.85887,8.18994,7.64588,7.44581,6.90662,6.53009,5.21117,4.7054,23.4071,22.5887,22.1798,21.8308,21.3478,19.8402,19.3984,18.9923,5.31824,4.59027,4.09402,3.8458,3.31069,2.74953,1.67114,1.15681,4.21658,3.42345,2.98819,2.66737,2.16616,1.49064,0.894632,0.756079,0,0,0,0,0,0,0,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.12928,-0.28351,0.916667,2.63699,"91-59-8","2-NAPHTHYLAMINE","2-Naphthylamine","naphthalen-2-amine","Nc1cc2ccccc2cc1",-3.5918,7057,"naphthalen-2-amine","2-naphthalenamine","naphthalen-2-amine","naphthalen-2-amine","naphthalen-2-amine","2-naphthylamine","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H11H2","JBIJLHTVPXGSAM-UHFFFAOYSA-N","C10H9N",143.18,"C1=CC=C2C=C(C=CC2=C1)N","https://pubchem.ncbi.nlm.nih.gov/compound/7057","Blind"
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