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378-44-9","DEXAMETHASONE, BETAMETHASONE","Dexamethasone","(11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO",-3.7075,5743,"(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-17-(2-hydroxy-1-oxoethyl)-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","(8<I>S</I>9<I>R</I>10<I>S</I>11<I>S</I>13<I>S</I>14<I>S</I>16<I>R</I>17<I>R</I>)-9-fluoro-1117-dihydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","(8S9R10S11S13S14S16R17R)-9-fluoranyl-101316-trimethyl-1117-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","(8S9R10S11S13S14S16R17R)-9-fluoro-17-glycoloyl-1117-dihydroxy-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(132)21(1523)17(26)10-20(163)22(1228)18(27)11-24/h6-791215-17242628H4-5810-11H21-3H3/t12-15+16+17+19+20+21+22+/m1/s1","UREBDLICKHMUKA-CXSFZGCWSA-N","C22H29FO5",392.5,"CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C","https://pubchem.ncbi.nlm.nih.gov/compound/5743","Train"
"Row2",0,0,0,1,3,0,0,0,0,0,0,4,10,9,0.28125,4,0,36,32,0,0,0,0,23,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.51,6.63131,61,29,64,32,4,0,0,361.775,82.2233,1.34792,14,0.0000482253,19.8793,1.7665,1.98475,62,142.71,140.621,0.203161,38.5438,0.631866,59.4078,0.973899,60.2834,0.988252,75.92,1.24459,39.2726,0.643812,168,386,436,29,723,64,8700,14310,8859,23557,26.6164,4759.55,2039,5.02217,122.886,73.4955,1533.58,131.127,3911.5,36.7477,2.94871,5929,50661,20.0454,159.322,30214,1900.25,1900.45,2000.83,1897.87,1890.39,1890.5,2292.01,1.60192,1.94634,1.94624,1.88965,1.94758,1.95142,1.95136,2.07952,2.8347,5.87004,54.5829,253.146,72.25,2.49138,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,0.730685,0.422698,0.266981,0.159274,0.0959197,0.0591907,17.571,10.8377,10.1795,8.91619,7.4368,5.73127,0.605897,0.338679,0.195759,0.117318,0.0701585,0.040361,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,1.01604,84.8757,3.63899,287.908,70.8654,20.9033,6.83426,2.90566,4.92617,639,299,10.3103,1.72176,26.1498,102,1120,113,0.620389,0.377825,0.198093,0.111155,1,2,0.335033,2.90525,3.41603,8.43048,1386.91,17189.8,4.65108,4.82067,1.89625,5.12852,3.26974,2.20471,41.7584,0.216874,0.326517,0.641075,1.34792,82.2233,0.227277,4.58281,0.221426,2.56235,156.304,0.432046,3.36838,0.420923,4.34734,265.188,0.733019,1.5834,0.714147,5.1723,315.51,0.872118,0.758437,0.849664,5.40181,329.51,0.910816,0.528929,0.887366,5.4346,331.51,0.916344,0.496142,0.892752,2.6712,6.89264,136.083,136.099,144.189,168.604,135.894,135.301,135.31,1.5,1.49563,-0.710527,-8.58528,1.55233,1.71676,1.71429,271.002,271.038,289.419,346.122,270.572,269.221,269.242,0,36.519,124.167,0,0,0,0,0,0,0,0,36.519,124.167,0,0,65.6466,152.586,0,0,0,52,76,106,142,174,210,245,270,266,92,130,184,224,280,336,407,412,2988,4878,1.63253,21.3106,58.7578,29.0161,29.2538,0,0,0,0,0,0,0,0,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,84,212,558,1447,3833,6195,29,64,0,272,10,1420,37.0655,61.7457,78.0294,78.8255,70.703,56.6711,48.3839,35.6913,41.058,69.9386,96.8347,110.018,102.728,82.1978,66.1952,52.5933,65.4825,127.073,197.65,256.708,290.823,243.721,180.218,155.981,43.9794,73.9763,101.142,113.68,105.267,85.0803,69.1178,54.5469,0.787279,0.723847,0.720117,0.567434,0.505505,0.644372,0.566518,0.511544,0.303841,0.418728,0.732517,0.755962,0.58662,0.60945,0.719577,0.436201,0.632341,0.692841,0.905372,0.866251,0.674651,0.753411,0.753757,0.567686,0.793407,0.868979,0.928472,0.962785,1.00279,0.970078,1.02802,0.955452,0.096363,0.0809599,0.0768001,0.0883904,0.0955647,0.0991802,0.0780664,0.126758,0.417957,0.556322,0.404491,0.46783,0.626262,0.58632,0.66906,0.698198,0.869171,0.984733,0.713321,0.693856,0.848511,0.9642540000000001,0.863578,0.982525,0.753364,0.591091,0.481972,0.712376,0.795185,0.73473,0.85816,1.27187,9.5,7.11111,4.47917,3.39667,1.70528,1.16499,0.602501,0.410683,0.212816,0.144475,0.339286,0.253968,0.15997,0.12131,0.0609028,0.0416067,0.0215179,0.0146672,0.00760058,0.00515982,1.02599,8.03023,8.0224,8.02072,8.00669,8.00495,8.0029,6.29453,6.25036,20.8763,20.8326,20.7701,20.7425,20.7205,20.7128,20.6946,20.6903,3.51702,3.50446,3.50216,3.4732,3.47106,3.4668,2.76251,2.71801,0.859373,0.821294,0.633256,0.631004,0.629972,0.414254,0.412526,0.411151,9.22973,9.03332,8.98278,8.72239,8.53183,8.35184,8.24997,8.06708,23.2454,23.0283,22.4746,22.1917,22.0639,21.9432,21.8275,21.738,5.26487,5.15003,5.01082,4.80837,4.54139,4.36138,4.11717,3.93844,3.86095,3.68823,3.28082,3.11333,2.89247,2.76124,2.52449,2.4876,3,1,0,0,7,4,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,3,7,3,2,0,1,0,1,0,0,1,0,0,0,0,1,3,0,1,0,0,0,0,0,0,0,0,0,2,0,1,0,8,2,4,1,0,0,2,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.16993,0.197879,0,2.91356,"50-03-3","HYDROCORTISONE ACETATE","Hydrocortisone acetate","(8xi,9xi,11beta,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate","CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C",-4.458,5702068,"[2-[(10R11S13S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(10R11S13S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(10<I>R</I>11<I>S</I>13<I>S</I>17<I>R</I>)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(10R11S13S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(10R11S13S17R)-1013-dimethyl-1117-bis(oxidanyl)-3-oxidanylidene-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-[(10R11S13S17R)-1117-dihydroxy-3-keto-1013-dimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(142)20(16)18(26)11-22(1723)3/h1016-18202628H4-911-12H21-3H3/t16?17?18-20?21-22-23-/m0/s1","ALEXXDVDDISNDU-KPYZGQEZSA-N","C23H32O6",404.5,"CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5702068","Train"
"Row3",0,0,0,0,2,0,0,0,0,0,0,9,2,3,0.166667,3,6,24,12,0,0,0,0,12,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,232.242,8.00834,29,17,30,18,2,0,0,140.881,48.0875,1.65819,6,0.00347222,11.3259,1.77391,1.94688,31,67.4429,53.8824,0.225796,19.881,0.685551,28.8627,0.995267,29.5709,1.01968,36.52,1.25931,20.3402,0.701387,88,270,194,13,477,38,1922,3724,1822,6378,16.3877,70.746,458,3.36765,54.4036,36.5444,352.667,17.5089,586,18.2722,1.8609,864,3677,13.7558,78.9662,1899,374.518,374.567,402.697,372.8,372.531,370.161,429.784,2.20368,3.13484,3.13458,2.98328,3.14182,3.14591,3.15404,3.33986,2.56035,4.97579,28.0132,47.9553,47.4167,2.78922,12.4663,8.10823,7.17953,6.32446,5.65825,3.53914,0.733309,0.450457,0.276136,0.170931,0.120388,0.0707829,9.3186,5.33372,3.86228,3.02628,2.06408,1.1494,0.548153,0.296318,0.148549,0.0817914,0.0439166,0.0229879,12.4663,8.10823,7.17953,6.32446,5.65825,3.53914,0.888953,51.1979,2.70941,121.887,33.4709,11.6483,4.20646,1.69635,2.88225,210,103,6.05882,0.788927,8.69896,35,321,38,0.584562,0.380542,0.216613,0.0975934,1,2,0.480878,2.06356,2.64067,6.92124,359.13,3169.93,3.14629,4.05981,1.80928,4.78839,2.55468,1.94914,27.9993,0.401115,0.57101,1.30865,1.65819,48.0875,0.341333,3.19979,0.320737,2.7344,79.2976,0.562868,2.12358,0.528905,3.71593,107.762,0.764913,1.14205,0.718759,3.97833,115.372,0.818927,0.879647,0.769515,4.07333,118.127,0.838482,0.784651,0.787889,4.07333,118.127,0.838482,0.784651,0.787889,2.51053,3.58352,45.262,45.268,48.7902,52.3524,45.0492,45.0186,44.7246,1.03571,1.03275,-0.548812,-5.28646,1.09853,1.17237,1.22848,90.1653,90.1781,98.1293,110.103,89.7773,89.6256,89.1404,0,0,88.6544,0,0,0,0,0,0,0,0,0,88.6544,0,0,0,0,0,0,0,26,37,47,50,47,38,32,20,16,66.75,111.625,145.438,153.813,172.938,192.063,122.625,138.375,360,1316.75,3.65764,10.7878,33.914,17.0972,17.3801,0,8,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,44,107,267,660,1657,2770,17,36,0,140,0,690,20.6956,31.3601,37.9607,39.3101,25.3132,15.0418,5.39821,1.67475,20.2266,30.5681,37.5612,37.1133,31.7369,20.8767,9.02086,2.18787,31.5184,53.3662,73.8411,81.1114,81.962,62.7422,33.1684,9.32938,27.9616,41.4713,47.7241,45.8254,39.4177,25.1291,9.89463,2.00449,0.140609,0.778692,0.0450228,0.0589558,-0.0844854,-0.242978,0.0429398,-0.583764,0.427299,0.207236,0.297626,0.744354,0.656431,0.645201,0.20493,0.319151,0.751756,0.547419,0.607318,0.698436,0.791594,0.57194,0.235131,0.055321,0.752998,0.849222,0.849573,1.12783,0.957953,1.05831,0.977077,1.17206,0.121537,0.0730812,0.162797,0.075325,0.12542,0.122308,0.151774,0.215589,0.150434,0.351008,0.589234,0.804785,0.732277,1.00042,0.728765,0.948524,0.501365,0.798903,1.082,0.971908,0.984353,0.949604,0.373813,0.221519,1.53994,0.441533,1.55454,1.40537,1.85782,2.03035,1.49704,2.24556,4.5,2.88889,2.375,1.08444,0.513889,0.28,0.046875,0.0204082,0,0,0.28125,0.180556,0.148438,0.0677778,0.0321181,0.0175,0.00292969,0.00127551,0,0,0.731844,8.02472,8.02071,8.02067,7.02922,7.0083,6.31369,6.20363,6.148,20.8941,20.7892,20.7275,20.7148,20.66,20.591,20.5879,20.5032,3.50852,3.502,3.50178,2.98209,2.94642,2.78268,2.6691,2.618,1.09421,1.01705,0.898243,0.417727,0.414867,0.413084,-0.00756865,-0.0208646,9.27706,8.86643,8.86081,8.50925,7.72948,7.49667,7.2541,7.22474,23.2073,22.615,21.8042,21.7427,21.4989,21.1783,21.0762,20.0028,5.36391,4.97651,4.68029,4.67306,3.99323,3.69474,3.59052,3.24039,3.99499,3.51248,2.89927,2.66453,2.60674,2.54696,2.16006,1.75212,1,1,0,0,0,0,1,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,5,1,0,0,0,0,0,2,1,2,2,0,0,0,0,0,0,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.691923,0.333333,1.18492,"50-06-6","PHENOBARBITAL","Phenobarbital","5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione","CCC1(c2ccccc2)C(=O)NC(=O)NC1=O",-2.321,4763,"5-ethyl-5-phenyl-hexahydropyrimidine-246-trione","5-ethyl-5-phenyl-13-diazinane-246-trione","5-ethyl-5-phenyl-13-diazinane-246-trione","5-ethyl-5-phenyl-13-diazinane-246-trione","5-ethyl-5-phenyl-13-diazinane-246-trione","5-ethyl-5-phenyl-barbituric acid","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H2H21H3(H21314151617)","DDBREPKUVSBGFI-UHFFFAOYSA-N","C12H12N2O3",232.23,"CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/4763","Train"
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O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(152)10-17(24)19(14)20/h914-17192224H3-810-11H21-2H3/t14-15-16+17-19+20-21-/m0/s1","OMFXVFTZEKFJBZ-HJTSIMOOSA-N","C21H30O4",346.5,"CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5753","Train"
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nthren-3-one","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(2617(25)11-22)20(152)10-16(24)18(14)19/h914-1618222426H3-810-11H21-2H3/t14-15-16-18+19-20-21-/m0/s1","JYGXADMDTFJGBT-VWUMJDOOSA-N","C21H30O5",362.5,"CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5754","Train"
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]phenanthren-3-one","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(2617(25)11-22)20(152)10-16(24)18(14)19/h57914-1618222426H3-46810-11H21-2H3/t14-15-16-18+19-20-21-/m0/s1","OIGNJSKKLXVSLS-VWUMJDOOSA-N","C21H28O5",360.4,"CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5755","Train"
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"Row20",0,1,0,1,2,0,0,0,0,0,0,7,7,7,0.28,1,6,29,21,0,0,0,0,17,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,303.363,7.05495,43,22,46,25,4,0,0,233.329,63.6038,1.47916,9,0.000222743,16.819,2,2.14792,35,100.659,98.7273,0.251492,28.0033,0.651239,42.0667,0.978295,42.8219,0.995857,53.616,1.24688,29.015,0.674768,118,302,238,18,533,48.5,4947,7762,5323,12760,21.5849,49.2443,1086,4.7013,76.8033,49.2861,885.927,98.3687,1959,24.6431,3.98515,1985,11520,18.7693,134.146,9494,936.125,936.364,1059.46,932.364,924.654,922.867,1338.87,1.33622,2.09692,2.09673,1.98803,2.10056,2.10581,2.10856,2.25773,1.98866,5.42388,27.7,125.615,49.8333,2.26515,15.2672,10.6859,9.77085,8.47977,7.46108,5.72953,0.693965,0.427435,0.264077,0.16627,0.106587,0.0666224,12.5913,7.92447,6.54162,5.19071,3.95379,2.85531,0.572334,0.316979,0.176801,0.101779,0.0564827,0.0332013,15.2672,10.6859,9.77085,8.47977,7.46108,5.72953,0.950936,67.6547,3.51051,180.25,46.544,14.34,5.42736,2.51823,3.53765,438,194,8.81818,1.30579,15.6364,72,588,63,0.589448,0.354112,0.199336,0.0989929,0.833333,2,0.405403,2.53377,3.28534,7.61171,758.913,8266.32,4.00489,4.43526,1.61719,4.8457,3.13685,2.06228,29.9794,0.20649,0.320128,0.576213,1.47916,63.6038,0.272593,3.94711,0.262083,2.58178,111.017,0.475793,2.84449,0.45745,4.35942,187.455,0.803393,1.06684,0.772419,4.51651,194.21,0.832343,0.909754,0.800253,4.66452,200.574,0.85962,0.761742,0.826478,4.66452,200.574,0.85962,0.761742,0.826478,2.62997,6.06843,87.5443,87.5662,98.9406,124.519,87.191,86.4954,86.3144,1.14286,1.13955,-0.570459,-4.99699,1.19607,1.30151,1.32852,175.37,175.416,200.025,255.055,174.615,173.156,172.76,0,39.4897,114.233,0,0,0,0,0,0,0,0,39.4897,164.861,0,69.2761,0,0,0,0,0,37,51,70,86,88,98,98,92,94,72.75,113.125,158.188,146.938,178.625,187.375,151.938,180.125,1131,2733.25,2.41667,18.0661,45.1646,22.0357,22.2715,0,21,0,0,0,0,0,0,29,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,62,153,385,965,2449,4061,22,50,6,198,60,968,29.2809,41.707,45.1272,39.5485,32.8834,30.2637,27.5118,25.2493,29.8485,45.8371,54.2577,49.1411,39.3675,35.2142,35.4768,34.2183,47.9781,87.6556,120.213,127.835,111.286,83.8909,83.5045,83.7521,35.6973,54.2855,61.8401,53.7354,42.8992,38.7431,40.7343,40.6291,0.548078,0.564377,0.533863,0.343668,0.254392,0.390311,0.436331,0.313582,0.557665,0.578318,0.758188,0.563159,0.586182,0.689954,0.756438,0.757871,0.712552,0.727632,0.850691,0.553277,0.630204,0.75719,0.867612,0.843012,0.875154,0.90936,0.947011,1.0743,0.992414,0.968082,0.949504,0.959535,0.0645332,0.0492358,0.0905079,0.0925528,0.0999641,0.0946933,0.0557442,0.0890403,0.399018,0.485593,0.484822,0.61046,0.473128,0.414648,0.431475,0.389181,0.487127,0.636688,0.755605,0.689209,0.542301,0.535354,0.661559,0.644499,0.965653,0.810928,0.751523,0.992565,1.33356,1.06759,1.03403,1.56255,4,2.55556,2.26389,1.04944,0.552222,0.454785,0.281285,0.264402,0.134522,0.0671688,0.190476,0.121693,0.107804,0.0499735,0.0262963,0.0216564,0.0133945,0.0125906,0.00640582,0.00319851,0.553489,8.02907,8.01062,8.00574,8.00295,7.03168,6.31216,6.19291,6.18451,20.8922,20.7858,20.7671,20.7275,20.704,20.702,20.6899,20.5841,3.51573,3.48233,3.47201,3.46701,2.99526,2.7816,2.65242,2.64967,0.950126,0.901051,0.884608,0.63425,0.628398,0.62511,0.411859,-0.0285895,9.2573,9.19063,8.59856,8.46043,8.42835,8.26475,7.52737,7.24698,23.1529,22.767,22.376,21.9938,21.8265,21.8042,21.6171,20.9058,5.31702,5.18142,4.9276,4.50448,4.29129,4.09937,3.83542,3.71698,3.94234,3.5728,3.2978,2.83503,2.60674,2.58293,2.31098,2.15367,1,1,1,0,2,5,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,2,1,0,1,1,0,5,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,1,0,0,1,0,2,1,0,1,0,1,2,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.305432,0.24,1.41948,"51-34-3","SCOPOLAMINE","Scopolamine","(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate","CN1[C@@H]2C[C@H](C[C@H]1[C@@H]1O[C@@H]12)OC(=O)[C@H](CO)c1ccccc1",-0.504,3000322,"[(1R2R4S5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.024]nonan-7-yl] (2S)-3-hydroxy-2-phenyl-propanoate","(2S)-3-hydroxy-2-phenylpropanoic acid [(1R2R4S5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.024]nonan-7-yl] ester","[(1<I>R</I>2<I>R</I>4<I>S</I>5<I>S</I>)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0<SUP>24</SUP>]nonan-7-yl] (2<I>S</I>)-3-hydroxy-2-phenylpropanoate","[(1R2R4S5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.024]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate","[(1R2R4S5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.024]nonan-7-yl] (2S)-3-oxidanyl-2-phenyl-propanoate","(2S)-3-hydroxy-2-phenyl-propionic acid [(1R2R4S5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.024]nonan-7-yl] ester","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-611-1619H7-9H21H3/t11?12-13-14+15-16+/m1/s1","STECJAGHUSJQJN-USLFZFAMSA-N","C17H21NO4",303.35,"CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4","https://pubchem.ncbi.nlm.nih.gov/compound/3000322","Train"
"Row21",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,4,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,191.015,12.7343,15,11,15,11,1,0,2,58.6034,26.9519,1.79679,4,0.0392837,6.47389,1.60976,1.80135,14,36.316,27.6364,0.293736,12.0182,0.801213,15.6902,1.04601,15.7733,1.05155,18.896,1.25973,15.9511,1.06341,52,153.21,88,7,222.306,24.6667,619,1187.32,521,1664.04,10.8712,26.6646,152,2.76364,26.5,19.5619,120,0,168.5,9.78095,1.69589,258,816,9.26905,35.7048,399,101.873,101.614,118.782,110.377,108.969,111.451,125.684,2.39563,3.81622,3.8185,3.61348,3.73341,3.74988,3.72324,4.00665,2.48982,3.49598,12.2553,37.9217,28.358,2.578,8.43072,5.10906,4.77172,3.58155,2.19469,1.74405,0.766429,0.46446,0.318114,0.210679,0.129099,0.0872027,6.8553,3.54966,2.74844,1.90558,0.927252,0.614283,0.623209,0.322696,0.183229,0.112093,0.0545442,0.0307141,7.76405,4.72416,4.27733,3.06443,1.9373,1.45235,0.968089,38.1599,2.16755,56.2939,23.2989,8.52446,3.21742,1.92778,2.49334,99,52,4.72727,0.842975,4.80992,21,73,14,0.591342,0.331738,0.134902,0.0775249,1,2,0.628988,1.86763,2.371,5.60558,130.405,852.049,2.84535,3.43371,1.86763,3.88719,2.36601,1.66533,17.3876,0.482812,0.688044,1.49784,1.79679,26.9519,0.459903,2.1101,0.422981,2.60624,39.0936,0.667088,1.30065,0.613532,3.32323,49.8485,0.850608,0.583659,0.782318,3.64022,54.6034,0.931745,0.266667,0.856941,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,2.29246,1.79176,19.0918,19.0419,22.5767,24.325,20.8034,20.5102,21.0279,1.79412,1.82096,-0.179699,-1.78098,0.903518,1.06616,0.804644,36.3894,36.2628,45.3331,50.4309,40.7034,39.9542,41.2512,0,0,28.7143,0,0,0,0,0,0,0,0,0,28.7143,0,0,0,0,0,0,0,15,17,17,20,15,7,0,0,0,44.25,66.375,109.688,101.25,68.3438,0,0,0,113,443.406,3.92395,3.72549,21.2352,11.1653,11.4612,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,11,26,58,134,305,701,1246,11,22,0,82,0,364,15.931,24.8325,32.2167,16.884,14.1395,8.20214,0.247708,0,11.9179,16.766,17.7205,11.5224,6.04099,2.41859,0.383675,0,16.5732,24.6222,30.7639,26.039,16.2063,6.77215,1.24192,0,20.4737,29.741,33.3255,19.0027,9.0064,3.69059,0.789324,0,0.19105,0.321959,0.468174,0.134196,-0.752108,-1.89599,0,0,0.0758883,0.180366,0.777798,0.478974,0.13414,0.534632,0,0,0.739247,0.807617,0.848473,0.469371,0.2429,0.217066,0,0,-0.0357154,-0.00855063,0.386758,-0.0380207,0.308656,0.88477,0,0,0.684461,0.945268,0.99304,1.37266,1.72364,2.36629,0,0,0.289419,0.392532,0.546062,0.438093,0.251695,0.378591,0,0,0.894919,1.04609,0.479062,0.647028,1.06968,0.888492,0,0,0.505572,0.583494,0.79447,1.19553,3.00852,5.5198,0,0,3,1.77778,0.6875,0.653333,0.236111,0,0,0,0,0,0.3,0.177778,0.06875,0.0653333,0.0236111,0,0,0,0,0,0.635472,17.0021,17.0001,8.02863,7.99917,6.30839,6.16433,6.14772,5.97854,22.4575,22.4542,20.8869,20.7452,20.7257,20.5854,20.4281,20.4086,3.51525,3.45918,3.30006,3.29159,2.77061,2.62524,2.61286,2.42799,1.55077,1.52602,1.42491,1.22942,1.2138,1.07558,0.650987,0.411844,17.1027,17.0822,9.14246,8.38203,8,7.24899,7.19443,5.32115,23.5153,22.8313,22.6984,21.7813,21.4529,20.8123,19.2832,19.0635,5.26932,4.86876,4.0585,4.01227,3.46,3.25826,2.73986,1.52426,4.13108,3.39798,3.00318,2.58862,2.15515,1.6756,1.34764,0.878587,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.0203326,0.545455,2.88672,"51-44-5","3,4-DICHLOROBENZOIC ACID","3,4-Dichlorobenzoic acid","3,4-dichlorobenzoic acid","OC(=O)c1cc(Cl)c(Cl)cc1",-3.495,5817,"34-dichlorobenzoic acid","34-dichlorobenzoic acid","34-dichlorobenzoic acid","34-dichlorobenzoic acid","34-bis(chloranyl)benzoic acid","34-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H(H1011)","VPHHJAOJUJHJKD-UHFFFAOYSA-N","C7H4Cl2O2",191.01,"C1=CC(=C(C=C1C(=O)O)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/5817","Train"
"Row22",0,0,0,1,2,0,0,0,0,0,0,7,4,7,0.304348,1,6,27,23,0,0,0,0,17,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,289.379,6.5768,44,21,46,23,3,0,0,240.215,61.9313,1.40753,7,0.00047251,15.3149,1.93846,2.07359,32,94.459,91.3333,0.25504,27.9919,0.63618,42.5216,0.966399,43.1862,0.981505,54.424,1.23691,29.1165,0.66174,110,256,216,16,419,45.5,4198,6328,4342,9496,20.7108,46.6154,959,4.56667,70.8357,45.5823,794.448,62.775,1674,22.7911,3.91909,1649,8862,18.9278,128.984,5716,824.303,824.508,930.336,820.99,814.501,812.781,1166.45,1.53379,2.05594,2.05578,1.96308,2.05927,2.06337,2.06622,2.18796,1.96051,5.36239,23.3652,337.554,46.6667,2.22222,14.8196,10.1859,8.97724,7.83031,6.61203,4.74521,0.705697,0.442864,0.280539,0.1821,0.120219,0.0765357,12.4426,7.76956,6.22661,5.00684,3.70557,2.52039,0.592505,0.337807,0.194582,0.116438,0.067374,0.0406515,14.8196,10.1859,8.97724,7.83031,6.61203,4.74521,1.01342,63.8382,3.33925,160.35,46.0997,14.7055,6.26596,3.02901,4.38781,393,182,8.66667,1.2381,13.873,66,532,57,0.578288,0.353515,0.193207,0.0920639,0.833333,2,0.418316,2.48879,3.22782,7.4823,677.843,7175.52,3.91613,4.36886,1.68419,4.79834,3.10221,2.04035,27.9909,0.210019,0.32431,0.589169,1.40753,61.9313,0.257816,4.0519,0.249391,2.47473,108.888,0.453295,2.9847,0.438482,4.16126,183.096,0.762215,1.29817,0.737308,4.38854,193.096,0.803845,1.0709,0.777578,4.57864,201.46,0.838666,0.880793,0.811261,4.57864,201.46,0.838666,0.880793,0.811261,2.43587,5.04986,80.7347,80.7543,90.9829,113.295,80.4052,79.8001,79.6104,0.892857,0.890283,-0.452038,-3.91566,0.937347,1.01538,1.04281,160.759,160.8,183.096,230.796,160.045,158.759,158.341,0,41.7605,114.612,0,0,0,0,0,0,0,0,41.7605,114.612,0,72.4092,0,0,0,0,0,32,43,55,62,63,64,64,62,62,64.75,98.125,134.188,121.938,142.625,151.375,122.938,146.625,747,1944.94,2.60366,13.5073,42.8593,21.0546,21.2714,0,18,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,55,130,313,746,1801,3089,21,46,0,174,10,796,26.7846,39.1691,41.2529,36.9831,30.97,29.0995,24.7968,22.8232,29.1223,45.5589,54.3421,49.5584,39.8382,35.2028,35.4573,34.1915,47.0469,87.724,123.462,130.652,117.199,84.3606,84.632,85.1306,35.1747,54.299,62.3527,54.548,43.6362,38.875,40.8797,40.8993,0.594172,0.593091,0.578132,0.380438,0.281626,0.415656,0.484978,0.452657,0.594174,0.597735,0.847462,0.48523,0.500985,0.661794,0.780853,0.868045,0.748905,0.737991,0.914546,0.518757,0.593795,0.729221,0.91456,0.946801,0.89172,0.934695,0.952583,1.07417,0.982134,1.00727,0.940155,0.980218,0.0531062,0.037576,0.0828985,0.0792878,0.103651,0.0728139,0.0532883,0.0505589,0.345057,0.473745,0.330519,0.515991,0.493913,0.486097,0.432601,0.354975,0.487296,0.658288,0.530114,0.585164,0.625873,0.629281,0.732539,0.606264,0.974109,0.805649,0.708221,1.00082,1.36963,0.999198,1.07989,1.41991,4,2.44445,1.88194,0.818333,0.524167,0.42449,0.230903,0.220482,0.0693827,0.0294847,0.2,0.122222,0.0940972,0.0409167,0.0262083,0.0212245,0.0115451,0.0110241,0.00346914,0.00147424,0.532182,8.0289,8.006,8.00296,7.0317,6.31219,6.19601,6.18452,6.148,20.8922,20.7848,20.767,20.7275,20.7025,20.702,20.6899,20.5841,3.5156,3.47219,3.46703,2.99552,2.78165,2.65574,2.6524,2.618,1.01894,0.95011,0.899167,0.884608,0.634225,0.628155,0.411861,-0.0285829,9.23796,8.69361,8.57815,8.42908,8.31935,7.5274,7.29847,7.24698,23.1529,22.6915,22.3749,21.8861,21.8265,21.8042,21.6157,20.9007,5.21109,5.00804,4.86941,4.33192,4.12928,3.83548,3.71698,3.69474,3.94231,3.40029,3.23813,2.7261,2.60674,2.43775,2.31098,2.11319,1,1,1,0,4,3,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,4,1,0,1,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,1,0,0,1,2,2,1,0,1,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.333751,0.26087,2.20714,"51-55-8","ATROPINE","Atropine","(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate","CN1[C@@H]2C[C@H](C[C@H]1CC2)OC(=O)C(CO)c1ccccc1",-2.119,174174,"[(1R5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate","3-hydroxy-2-phenylpropanoic acid [(1R5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester","[(1<I>R</I>5<I>S</I>)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate","[(1R5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate","[(1R5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate","3-hydroxy-2-phenyl-propionic acid [(1R5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-613-1619H7-11H21H3/t13-14+15?16?","RKUNBYITZUJHSG-PJPHBNEVSA-N","C17H23NO3",289.4,"CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3","https://pubchem.ncbi.nlm.nih.gov/compound/174174","Train"
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ethanethioate","CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]43CCC(=O)O4)[C@@H]21",-4.277,5833,"S-[(7R8R9S10R13S14S17R)-1013-dimethyl-35'-dioxo-spiro[267891112141516-decahydro-1H-cyclopenta[a]phenanthrene-172'-tetrahydrofuran]-7-yl] ethanethioate","ethanethioic acid S-[(7R8R9S10R13S14S17R)-1013-dimethyl-35'-dioxo-7-spiro[267891112141516-decahydro-1H-cyclopenta[a]phenanthrene-172'-oxolane]yl] ester","<I>S</I>-[(7<I>R</I>8<I>R</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>R</I>)-1013-dimethyl-35&apos;-dioxospiro[267891112141516-decahydro-1<I>H</I>-cyclopenta[a]phenanthrene-172&apos;-oxolane]-7-yl] ethanethioate","S-[(7R8R9S10R13S14S17R)-1013-dimethyl-35'-dioxospiro[267891112141516-decahydro-1H-cyclopenta[a]phenanthrene-172'-oxolane]-7-yl] ethanethioate","S-[(7R8R9S10R13S14S17R)-1013-dimethyl-35'-bis(oxidanylidene)spiro[267891112141516-decahydro-1H-cyclopenta[a]phenanthrene-172'-oxolane]-7-yl] ethanethioate","ethanethioic acid S-[(7R8R9S10R13S14S17R)-35'-diketo-1013-dimethyl-spiro[267891112141516-decahydro-1H-cyclopenta[a]phenanthrene-172'-tetrahydrofuran]-7-yl] ester","InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(152)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h1217-1921H4-1113H21-3H3/t17-18-19+21+22-23-24+/m0/s1","LXMSZDCAJNLERA-ZHYRCANASA-N","C24H32O4S",416.6,"CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C","https://pubchem.ncbi.nlm.nih.gov/compound/5833","Train"
"Row26",0,0,0,1,3,0,0,0,0,0,0,5,10,9,0.28125,5,0,37,30,0,0,0,0,23,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.494,6.82193,59,29,62,32,4,0,0,347.076,80.3175,1.36131,14,0.0000482253,19.8793,1.7665,1.98475,62,142.71,140.621,0.203161,37.8404,0.641363,57.5961,0.976205,58.502,0.99156,73.52,1.2461,39.1447,0.66347,168,396,436,29,743,64,8700,14621,8859,24622,26.6164,4759.55,2039,5.02217,122.886,73.4955,1533.58,131.127,3911.5,36.7477,2.94871,5929,50661,20.0454,159.322,30214,1878.75,1878.95,1979.33,1876.37,1868.89,1869,2270.51,1.60192,1.97603,1.97592,1.91933,1.97726,1.98111,1.98105,2.1092,2.85272,5.85887,54.0865,247.338,73.25,2.52586,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,0.730685,0.422698,0.266981,0.159274,0.0959197,0.0591907,17.3115,10.5413,9.8141,8.51563,7.07512,5.36687,0.596949,0.329416,0.188733,0.112048,0.0667464,0.0377948,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,0.988249,84.8757,3.63899,287.908,71.3138,20.6539,6.69982,2.83673,4.77163,639,299,10.3103,1.72176,26.1498,102,1120,113,0.620389,0.377825,0.198093,0.111155,1,2,0.335033,2.90525,3.41603,8.43048,1386.91,17189.8,4.65108,4.82067,1.95688,5.22993,3.26974,2.20471,41.7584,0.216874,0.326517,0.641075,1.36131,80.3175,0.231412,4.52133,0.224414,2.67696,157.941,0.455061,3.20568,0.441299,4.50538,265.818,0.765877,1.37726,0.742716,5.23409,308.811,0.889751,0.648554,0.862844,5.38248,317.566,0.914976,0.500166,0.887306,5.43748,320.811,0.924326,0.445164,0.896373,2.6712,6.89264,134.304,134.32,142.425,166.878,134.114,133.52,133.529,1.5,1.49563,-0.710527,-8.58528,1.55233,1.71676,1.71429,267.107,267.143,285.561,342.342,266.676,265.323,265.343,0,36.519,124.167,0,0,0,0,0,0,0,0,36.519,124.167,0,0,65.6466,152.586,0,0,0,52,76,106,142,174,210,245,270,266,99,143,211,263,326,404,511,543,2988,6883,2.30355,43.918,58.7578,29.0161,29.2538,0,0,0,0,0,0,0,0,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,84,212,558,1447,3833,6195,29,64,0,272,10,1420,36.8977,61.3959,77.393,78.0911,70.0243,56.0693,47.908,35.1945,40.3545,68.2843,94.1019,106.686,99.2528,78.9507,63.447,50.069,63.612,121.583,188.105,244.478,276.03,228.989,168.545,144.808,44.8449,74.5608,101.031,113.064,104.445,84.0856,68.4813,53.493,0.771942,0.702558,0.687727,0.529354,0.475313,0.617152,0.557185,0.46786,0.288429,0.409305,0.731368,0.744144,0.561953,0.585651,0.700039,0.402468,0.625543,0.690722,0.911649,0.865589,0.66015,0.739448,0.739708,0.553923,0.786712,0.863175,0.925058,0.960968,1.00255,0.969457,1.02563,0.944302,0.0961163,0.0826587,0.0800809,0.0937696,0.101226,0.102148,0.083587,0.139117,0.403182,0.538054,0.402136,0.484896,0.646373,0.614167,0.678919,0.658839,0.835743,0.954953,0.718919,0.735728,0.890257,1.0124,0.88777,0.960283,0.692074,0.592773,0.5106,0.742903,0.824221,0.742371,0.875836,1.35524,9.5,7.11111,4.47917,3.39667,1.70528,1.16499,0.602501,0.410683,0.212816,0.144475,0.339286,0.253968,0.15997,0.12131,0.0609028,0.0416067,0.0215179,0.0146672,0.00760058,0.00515982,1.02599,8.03023,8.0224,8.02072,8.00669,8.00495,8.0029,6.30494,6.25271,20.887,20.8351,20.7921,20.7688,20.7266,20.7183,20.6949,20.6925,3.51702,3.50447,3.50217,3.4732,3.47106,3.4668,2.7726,2.72023,0.869929,0.823716,0.633258,0.631005,0.629974,0.414349,0.41264,0.411157,9.22974,9.03537,9.00878,8.72174,8.53238,8.36323,8.24998,8.07537,23.274,23.0568,22.4982,22.2735,22.0822,22.0025,21.8277,21.7406,5.27696,5.18859,5.01565,4.80971,4.53502,4.36171,4.15211,4.04639,3.94811,3.70532,3.29494,3.12149,2.99173,2.87447,2.61737,2.49915,3,1,0,0,5,4,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,3,5,3,2,0,1,0,1,0,0,1,0,0,0,0,3,3,0,1,0,0,0,0,0,0,0,0,0,2,0,1,0,7,2,3,1,0,0,2,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,0.197879,0,2.82765,"52-21-1","PREDNISOLONE ACETATE","Prednisolone acetate","(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",-4.369,5834,"[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>S</I>10<I>R</I>11<I>S</I>13<I>S</I>14<I>S</I>17<I>R</I>)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R11S13S14S17R)-1013-dimethyl-1117-bis(oxidanyl)-3-oxidanylidene-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-3-keto-1013-dimethyl-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(142)20(16)18(26)11-22(1723)3/h681016-18202628H4-57911-12H21-3H3/t16-17-18-20+21-22-23-/m0/s1","LRJOMUJRLNCICJ-JZYPGELDSA-N","C23H30O6",402.5,"CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5834","Train"
"Row27",0,0,0,0,1,0,0,0,0,0,0,5,1,4,0.266667,5,0,20,12,0,0,0,0,10,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,208.22,7.71184,27,15,27,15,1,0,0,128.382,45.3882,1.68105,5,0.0120281,8.84101,1.62162,1.80291,25,56.7667,45.0667,0.244671,17.881,0.662258,26.9255,0.99724,27.5466,1.02024,34.088,1.26252,17.7425,0.657129,72,238,152,9,390,34,1319,2750,1133,4532,14.6186,83.1865,338,3.21905,43.5024,29.7095,287,0,414.5,14.8548,1.46136,536,1858,16.5587,72.7079,815,287.982,288.024,312.18,286.511,286.274,284.246,335.772,2.81567,3.10057,3.10025,2.91296,3.10925,3.11426,3.12438,3.35242,2.53035,4.62861,28.2067,53.6677,45.25,3.01667,11.4747,7.06371,6.11183,4.90563,4.29995,2.79363,0.764979,0.470914,0.29104,0.175201,0.126469,0.0821655,8.20787,4.45247,3.30508,2.30901,1.52679,0.812956,0.547192,0.296831,0.157385,0.0824648,0.0449057,0.0239105,11.4747,7.06371,6.11183,4.90563,4.29995,2.79363,0.890494,44.9308,2.45944,93.6723,28.3387,11.503,4.30054,1.93519,3.29796,153,81,5.4,0.88,8.06222,29,241,33,0.565079,0.363168,0.216655,0.106141,0.75,2,0.520919,1.92193,2.54384,6.55396,267.103,2215.24,3.10689,3.873,1.33827,4.55886,2.44834,1.88008,28.5846,0.506818,0.715252,1.66904,1.68105,45.3882,0.353541,3.07384,0.336209,2.80196,75.6529,0.58928,1.95293,0.560392,3.42155,92.382,0.719587,1.33333,0.684311,3.36564,90.8722,0.707827,1.38925,0.673127,3.5697,96.382,0.750744,1.18519,0.71394,3.5697,96.382,0.750744,1.18519,0.71394,2.46065,1.79176,39.7285,39.7341,43.0254,46.4244,39.5305,39.5007,39.2277,1.03571,1.03275,-0.548812,-5.28646,1.09853,1.17237,1.22848,79.0983,79.1103,86.5996,98.2467,78.7398,78.5897,78.1466,0,0,42.9429,0,0,0,0,0,0,0,0,0,42.9429,0,0,0,0,0,0,0,21,28,34,34,26,16,8,4,0,40,59,62,52,36,16,16,0,201,345,1.71642,1.62367,29.0313,15.1542,15.3913,0,8,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,36,85,210,509,1259,2129,15,30,0,114,0,546,17.6956,26.2762,32.0306,32.2016,19.9854,8.88705,3.64354,0.47532,17.2266,25.2164,31.6655,31.0088,24.5246,15.408,6.23064,1.50046,28.5184,47.431,67.027,79.3897,64.2593,52.9906,23.3992,8.73884,22.6206,31.5085,37.5591,37.3907,31.0312,18.4159,6.78576,1.15381,-0.0425076,0.593385,-0.0241408,0.16039,-0.194259,0.668335,-0.509071,0,0.355608,0.501085,0.458845,0.49955,0.918108,0.658859,0.569629,0,0.725071,0.708105,0.553532,0.657832,0.712858,0.906947,0.133386,0,0.760024,0.899733,0.897738,1.04429,1.08581,0.906446,1.30231,0,0.137801,0.0738139,0.127257,0.0879081,0.0489241,0.111809,0.0854599,0,0.250286,0.305624,0.639345,0.479521,1.17273,0.761159,2.06543,0,0.770863,0.710529,0.768752,0.737127,0.964874,1.09333,1.56006,0,1.90801,0.598072,1.66555,1.43675,2.27106,0.918576,2.29644,0,4.5,2.66667,1.8125,1.19556,0.347222,0.161633,0,0,0,0,0.321429,0.190476,0.129464,0.0853968,0.0248016,0.0115452,0,0,0,0,0.763113,8.02472,8.02071,8.02067,7.02921,7.0083,6.25417,6.23026,6.16728,20.8362,20.8098,20.7563,20.5916,20.5879,20.5823,20.5785,20.4055,3.50851,3.502,3.50178,2.98201,2.94642,2.72212,2.70026,2.62991,1.12213,1.02176,0.894425,0.417722,0.414867,0.413074,-0.00756865,-0.0208637,9.2695,8.86081,8.85331,8,7.73205,7.53947,7.2541,7.12131,22.8808,22.3116,22.0806,21.2673,21.0762,20.7345,20.5795,19.258,5.32322,4.75958,4.68029,4.29511,4.20205,3.46751,3.22767,3.09417,3.67917,3.08176,3.06761,2.7536,2.66453,1.77976,1.73947,1.17159,0,2,0,0,0,0,1,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,2,0,1,0,0,0,0,0,0,0,0,0,0,2,2,0,0,2,1,0,0,0,0,0,0,0,0,0,0,2,1,2,2,0,0,0,0,0,0,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.32193,-0.651148,0,0.694924,"52-43-7","ALLOBARBITAL","Allobarbital","5,5-di(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione","C=CCC1(CC=C)C(=O)NC(=O)NC1=O",-2.061,5842,"55-diallylhexahydropyrimidine-246-trione","55-bis(prop-2-enyl)-13-diazinane-246-trione","55-bis(prop-2-enyl)-13-diazinane-246-trione","55-bis(prop-2-enyl)-13-diazinane-246-trione","55-bis(prop-2-enyl)-13-diazinane-246-trione","55-diallylbarbituric acid","InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H1-25-6H2(H21112131415)","FDQGNLOWMMVRQL-UHFFFAOYSA-N","C10H12N2O3",208.21,"C=CCC1(C(=O)NC(=O)NC1=O)CC=C","https://pubchem.ncbi.nlm.nih.gov/compound/5842","Train"
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-21(2617(25)11-22)20(152)10-16(24)18(14)19/h914-15182226H3-810-11H21-2H3/t14-15-18+19-20-21-/m0/s1","MFYSYFVPBJMHGN-ZPOLXVRWSA-N","C21H28O5",360.4,"CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/222786","Train"
"Row33",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",-6.505,4211,"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","Train"
"Row34",0,0,0,1,3,0,0,0,0,0,0,1,10,3,0.125,1,0,25,30,0,0,0,0,19,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,290.452,5.69513,51,21,54,24,4,0,0,289.294,59.3764,1.16424,10,0.000409205,15.6026,1.90909,2.10219,44,90.6743,76.381,0.211302,30.9812,0.607475,48.2941,0.946943,48.7854,0.956577,62.288,1.22133,31.2387,0.612524,126,192,320,24,402,44,3630,4747,3807,6416,19.8126,72.2219,802,3.81905,78.1099,51.0706,533.443,61.8708,1185,25.5353,1.7459,2933,22603,6.00066,61.3133,14278,784.75,784.771,795.434,784.497,783.702,783.714,830,1.62313,2.49654,2.49649,2.47179,2.49707,2.49875,2.49873,2.56011,1.38746,5.37728,20.394,271.671,41.3333,1.96825,14.8281,9.94916,10.0594,9.40203,7.73522,6.53446,0.706098,0.414548,0.257933,0.162104,0.0979141,0.0616458,13.6062,9.16341,9.00313,8.34708,7.00648,5.72055,0.647913,0.381809,0.230849,0.143915,0.0886896,0.0539675,14.8281,9.94916,10.0594,9.40203,7.73522,6.53446,1.14543,60.8497,3.11715,187.053,45.3448,14.2428,4.56868,1.83859,3.0986,349,157,7.47619,1.26077,12.2086,56,428,57,0.623772,0.39299,0.202626,0.110452,1,2,0.418316,2.50614,2.94318,7.50912,618.069,6022.31,4.29708,4.36601,1.80476,4.4057,2.862,2.05071,23.2041,0.223107,0.326667,0.690175,1.16424,59.3764,0.205246,4.50818,0.201379,2.04457,104.273,0.360441,3.62785,0.353649,3.42599,174.725,0.603972,2.24644,0.592592,4.46635,227.784,0.78738,1.20607,0.772543,4.89772,249.784,0.863427,0.774701,0.847158,5.05459,257.784,0.89108,0.617839,0.87429,2.60908,6.89264,76.9032,76.9058,78.2033,82.5561,76.873,76.778,76.7794,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,153.306,153.313,156.643,167.974,153.228,152.984,152.987,0,23.9246,75.6109,0,0,0,0,0,0,0,0,23.9246,75.6109,0,0,40.6895,93.2129,0,0,0,39,58,79,106,124,143,158,165,151,62,83,112,133,156,171,181,171,1624,1782,1.09729,1.78153,43.4678,21.0184,21.3466,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,63,160,417,1075,2804,4564,21,48,0,204,10,1068,27.2096,45.3291,55.1197,47.6384,36.5398,27.318,19.9422,11.9939,33.8809,60.0142,82.348,87.7154,74.0666,53.3943,37.4294,23.4131,53.2331,108.341,174.78,221.266,223.408,168.342,114.793,85.0643,34.5304,61.4043,83.5577,88.9397,75.8009,54.7233,38.3631,23.4144,0.932115,0.938373,0.843524,0.887134,0.814319,0.851067,0.620826,0.407515,0.486253,0.559158,0.883593,0.903759,0.759051,0.83818,0.76763,0.478338,0.733127,0.780155,0.967608,0.9981,0.854606,0.915706,0.765102,0.504519,0.871213,0.910839,0.986669,0.976146,0.99053,1.00031,1.07043,1.08377,0.0527805,0.0505297,0.0359396,0.0418651,0.0555088,0.069346,0.0687865,0.120246,0.288467,0.382909,0.321969,0.239012,0.402292,0.374789,0.536742,0.601272,0.670496,0.790181,0.538048,0.459174,0.682075,0.695794,0.672112,0.757758,0.347922,0.256809,0.310181,0.253604,0.388982,0.490475,0.856558,1.13229,6.5,5.11111,2.79167,2.07556,0.868056,0.579637,0.230938,0.136802,0.0603164,0,0.325,0.255556,0.139583,0.103778,0.0434028,0.0289819,0.0115469,0.00684012,0.00301582,0,0.917704,8.02204,8.006,6.27287,6.22755,6.16578,6.15444,6.13032,6.11928,20.8538,20.8095,20.7483,20.734,20.7101,20.7017,20.6697,20.6476,3.5037,3.47234,2.74166,2.69552,2.63333,2.62432,2.60018,2.58698,0.955575,0.926109,0.914312,0.90437,0.848492,0.809585,0.632554,0.413018,9.00265,8.65761,8.44091,8.06515,7.56366,7.45192,7.30492,7.02247,23.1789,22.9016,22.3127,22.1402,21.8925,21.8429,21.481,21.3036,5.16744,4.94046,4.53738,4.23208,4.02983,3.77702,3.72221,3.39945,3.71981,3.47542,2.93814,2.62862,2.53036,2.3674,2.06209,1.95133,2,0,0,0,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,9,4,2,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,12,1,3,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.427556,0,3.80322,"53-41-8","ANDROSTERONE","Androsterone","(3alpha,5alpha)-3-hydroxyandrostan-17-one","C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O",-4.402,5879,"(3R5S8R9S10S13S14S)-3-hydroxy-1013-dimethyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","(3R5S8R9S10S13S14S)-3-hydroxy-1013-dimethyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","(3<I>R</I>5<I>S</I>8<I>R</I>9<I>S</I>10<I>S</I>13<I>S</I>14<I>S</I>)-3-hydroxy-1013-dimethyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","(3R5S8R9S10S13S14S)-3-hydroxy-1013-dimethyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","(3R5S8R9S10S13S14S)-1013-dimethyl-3-oxidanyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","(3R5S8R9S10S13S14S)-3-hydroxy-1013-dimethyl-1234567891112141516-tetradecahydrocyclopenta[a]phenanthren-17-one","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(152)10-8-16(14)18/h12-1620H3-11H21-2H3/t12-13+14-15-16-18-19-/m0/s1","QGXBDMJGAMFCBF-HLUDHZFRSA-N","C19H30O2",290.4,"CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5879","Train"
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)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/5881","Train"
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"Row37",0,0,0,1,1,0,0,0,0,0,0,6,2,2,0.153846,0,6,16,14,0,0,0,0,10,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,162.237,6.2399,26,12,27,13,2,0,0,122.211,33.6892,1.29574,3,0.0120281,8.84101,2,2.08914,14,41.3397,31.8333,0.281631,16.44,0.632308,24.6667,0.948718,25.0769,0.964497,31.712,1.21969,16.5733,0.637435,60,124,106,9,187,25,860,1242,834,1603,11.9837,6.16441,191,2.89394,31.0167,22.7762,142.3,9.89329,220.5,11.3881,2.04948,393,1592,6.45368,34.3638,917,155.143,155.167,170,154.007,154.266,152.489,168.76,1.88573,3.41239,3.41217,3.27328,3.4224,3.42012,3.43564,3.41432,0.723426,1.13704,3.80713,37.0133,22.5,1.875,8.38891,5.87701,4.97013,4.18315,3.43676,2.25152,0.699075,0.452078,0.292361,0.190143,0.127287,0.086597,7.4025,4.47898,3.42499,2.58963,1.90449,0.994559,0.616875,0.344537,0.20147,0.11771,0.0705366,0.0382523,8.38891,5.87701,4.97013,4.18315,3.43676,2.25152,1.03361,36.4215,2.4727,69.0931,24.655,7.74987,3.23726,1.51294,2.0907,124,59,4.91667,0.777778,4.83333,23,106,18,0.563591,0.334217,0.184321,0.0823985,1,2,0.597494,1.85539,2.44282,5.86028,161.226,1119.31,2.85539,3.56321,1.5511,3.96653,2.42911,1.72119,15.7531,0.366205,0.526766,1.13794,1.29574,33.6892,0.275663,3.4047,0.264065,2.15975,56.1536,0.459479,2.54069,0.440147,3.9791,103.457,0.846537,0.721342,0.81092,3.9791,103.457,0.846537,0.721342,0.81092,4.28679,111.457,0.911998,0.413649,0.873627,4.28679,111.457,0.911998,0.413649,0.873627,2.34292,3.4012,26.4868,26.491,29.1421,28.9414,26.2873,26.3328,26.0217,0.285714,0.284935,-0.193549,-0.314325,0.322368,0.313993,0.371335,52.8711,52.8798,58.5308,58.4144,52.4614,52.5549,51.9168,0,22.5238,28.0416,0,0,0,0,0,0,0,0,22.5238,28.0416,0,0,0,0,0,0,0,17,22,27,26,21,20,16,10,6,40.75,64.125,92.6875,71.6875,86.25,83.8125,57.375,40.5,192,605.875,3.1556,4.66664,24.3608,12.101,12.4568,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,30,69,161,374,876,1535,12,26,0,94,10,410,15.0056,20.1664,17.9239,14.5884,11.183,4.99362,0.902602,0.0492999,16.7139,24.9957,27.1043,23.7265,18.8513,11.8081,4.63055,0.865944,27.0243,48.8882,60.7147,61.6455,51.1972,38.9019,17.224,6.12249,22.1591,32.5707,34.288,29.818,23.7923,14.6573,5.57129,0.921275,0.213919,0.270126,0.253296,0.498744,-0.0638574,0.786832,0,0,0.490341,0.629819,0.626355,0.746188,0.621827,1.0811,0,0,0.615138,0.767127,0.788368,0.883566,0.706801,1.24792,0,0,0.962345,0.956847,0.966362,1.02235,1.07284,1.02686,0,0,0.0119676,0.0240256,0.0361475,0.0247908,0.0219276,0.038982,0,0,0.482944,0.334691,0.448733,0.394589,0.891209,0.37619,0,0,0.612239,0.528585,0.820927,0.718128,1.28498,0.935699,0,0,1.69925,1.47348,1.61052,1.0569,2.15503,0.305286,0,0,1.5,1.33333,0.6875,0.281111,0.146111,0.0644444,0,0,0,0,0.136364,0.121212,0.0625,0.0255556,0.0132828,0.00585859,0,0,0,0,0.364773,7.04452,7.03128,6.26646,6.17197,6.14267,6.05367,5.99034,5.97077,20.8568,20.7562,20.7246,20.6335,20.5849,20.5819,20.5261,20.4347,3.02143,2.9939,2.72212,2.63791,2.60977,2.52352,2.4541,2.41387,1.21887,1.15139,1.09693,1.0763,0.999271,0.898811,-0.0284188,-0.0312425,8.8137,8.49358,7.6314,7.34461,7.19974,6.51606,5.78989,5.08988,22.9625,22.321,21.8895,21.1214,20.9399,20.8276,20.2115,19.3095,5.1479,4.7317,3.92992,3.7731,3.57714,2.98475,2.24437,1.41163,3.81911,3.06769,2.61627,2.22406,1.79864,1.63398,1.58847,1.34044,1,0,0,0,3,1,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.807328,0.461538,1.54047,"54-11-5","NICOTINE","Nicotine","C10H14N2","CN1CCC[C@H]1c1c[n]ccc1",0.79,89594,"3-[(2S)-1-methylpyrrolidin-2-yl]pyridine","3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine","3-[(2<I>S</I>)-1-methylpyrrolidin-2-yl]pyridine","3-[(2S)-1-methylpyrrolidin-2-yl]pyridine","3-[(2S)-1-methylpyrrolidin-2-yl]pyridine","3-[(2S)-1-methylpyrrolidin-2-yl]pyridine","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h246810H357H21H3/t10-/m0/s1","SNICXCGAKADSCV-JTQLQIEISA-N","C10H14N2",162.23,"CN1CCCC1C2=CN=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/89594","Train"
"Row38",0,0,0,1,1,0,0,0,0,0,0,14,2,8,0.363636,3,11,30.5,11,0,0,0,0,12,2,5,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,330.75,10.3359,32,21,33,22,2,0,1,160,65.3171,2.04116,8,0.00115741,13.5231,1.71429,1.904,30,93.9202,89.4286,0.247962,23.2368,0.726149,33,1.03125,33.6478,1.05149,40.968,1.28025,27.5038,0.859492,108,353.049,218,15,659.716,48.3333,3875,7563.6,3757,13757.9,20.5908,1307.44,939,4.47143,70.5187,44.8623,781.666,31.5846,1590.5,22.4311,3.24771,1441,6804,23.5206,143.513,3332,640.659,640.471,789.152,706.115,697.749,703.847,770.275,1.95942,2.51295,2.5132,2.25662,2.38309,2.40379,2.38145,2.75214,5.83602,4.60321,41.2454,300.864,60.6698,2.88904,15.621,9.78671,9.81699,6.88215,5.63892,3.65181,0.743855,0.444851,0.306781,0.181109,0.119977,0.0716041,12.0798,7.53851,6.01005,3.98523,2.76535,1.53058,0.575227,0.342659,0.187814,0.104874,0.0588372,0.0300115,15.121,8.99804,8.65753,6.18306,4.91112,3.19119,1.02798,74.6061,3.16333,155.53,52.3225,15.5684,5.8923,3.63673,4.36827,341,168,8,1.2381,16.0272,63,555,59,0.599036,0.326483,0.165554,0.0789612,1,2,0.418316,2.45284,3.17376,7.49647,666.489,7039.19,3.55376,4.36233,2.13593,5.24969,2.97087,2.04759,37.322,0.298114,0.452957,0.861198,2.04116,65.3171,0.408232,2.95884,0.379748,3.24123,103.719,0.648246,1.75877,0.603015,4.39032,140.49,0.878064,0.60968,0.816798,4.8125,154,0.9625,0.1875,0.895342,4.75,152,0.95,0.25,0.883714,4.8125,154,0.9625,0.1875,0.895342,2.43478,3.4012,63.2158,63.2,78.0245,77.3845,69.6274,68.7694,69.4047,2.80777,2.8179,-0.701527,-6.27933,1.82064,2.06301,1.89192,124.544,124.503,156.751,161.776,137.434,135.476,136.918,0,50.4349,62.0696,0,0,0,0,0,0,0,0,50.4349,62.0696,0,0,0,0,0,0,0,32,38,47,51,59,52,49,45,40,93.625,158.438,221.438,318.375,345.938,380.531,420.188,539.156,522,4388.66,8.40739,43.5984,41.5182,21.0822,21.2723,6,44,5,0,0,8,0,0,56,18,0,0,27,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,54,124,303,710,1737,2971,21,44,0,172,10,788,35.4992,46.8311,51.6106,54.3305,43.1812,45.5491,30.9655,25.5694,23.763,34.4878,37.5183,36.7788,32.9836,28.9699,24.1992,19.0273,36.86,59.9938,73.5775,77.286,74.6845,68.171,55.7757,46.8088,41.9656,57.607,65.3104,58.1086,49.2756,42.5312,37.3029,30.0996,-0.131856,0.218361,0.267528,-0.122797,-0.254865,0.225345,0.206514,0.0927593,0.210431,0.25854,0.540706,0.444876,0.213893,0.549357,0.675659,0.337503,0.686853,0.600294,0.853017,0.62627,0.571757,0.570973,0.746052,0.604727,0.389391,0.2488,0.502883,0.463049,0.414118,0.473034,0.38225,0.484887,0.913729,0.681416,0.742134,1.14598,0.87386,0.720059,0.828436,1.47592,0.408438,0.557695,0.367197,0.458059,0.59422,0.391446,0.681144,0.52416,0.804407,1.01124,0.728297,0.874254,1.13629,0.722169,0.637723,0.731492,2.2579,0.832821,1.16452,1.63627,1.96453,0.737167,0.753645,1.86086,6,2.88889,1.84722,1.36944,1.15611,0.366531,0.264739,0.251464,0.0953086,0.06,0.3,0.144444,0.0923611,0.0684722,0.0578056,0.0183265,0.013237,0.0125732,0.00476543,0.003,0.714985,17.0011,16.0134,8.02923,8.02206,7.99919,7.999,7.98981,7.02036,24.442,22.4559,20.8886,20.8322,20.7456,20.7273,20.702,20.5856,3.56262,3.51547,3.50455,3.45917,3.459,3.29586,2.97638,2.95669,1.03907,0.650995,0.603729,0.459,0.434353,0.411787,-0.00232846,-0.0156667,17.0927,16.6614,9.27739,9.15438,8.57344,8,8,7.92306,25.1755,23.3163,22.7847,22.7588,21.8253,21.7283,21.6828,20.8479,5.5706,5.29649,5.18413,4.78437,4.30565,3.91963,3.63375,3.60256,5.13975,4.0052,3.80701,3.34401,2.75007,2.55226,2.46132,1.91075,0,1,0,0,0,0,0,5,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,4,5,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,2,3,0,0,0,0,0,0,0,4,0,0,0,0,0,1,3,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,4.93074,0.524782,0.5,0.282304,"54-31-9","FUROSEMIDE","Furosemide","4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid","NS(=O)(=O)c1cc(C(O)=O)c(cc1Cl)NCc1ccco1",-3.656,3440,"4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid","4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid","4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid","4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid","4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid","4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid","InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(1418)19/h1-515H6H2(H1617)(H2141819)","ZZUFCTLCJUWOSV-UHFFFAOYSA-N","C12H11ClN2O5S",330.74,"C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3440","Train"
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"Row41",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,5,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,123.113,8.79376,14,9,14,9,1,0,0,53.303,24.1836,1.7274,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,9.94616,0.71044,14.2039,1.01457,14.6032,1.04309,17.856,1.27543,10.6635,0.761681,40,154,58,5,205,20.5,375,879,315,1475,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,62.369,62.3794,67.8994,62.1601,61.8845,61.7122,82.4489,2.22836,4.2518,4.25143,4.03851,4.26088,4.26789,4.27764,4.63076,2.58574,3.17315,12.3893,24.5654,27.3333,3.03704,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,4.61208,2.43815,1.54104,0.927271,0.494491,0.255867,0.512453,0.270905,0.140095,0.0772726,0.0412076,0.0213222,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.812715,27.4819,2.04791,39.8639,16.5293,5.92054,2.3765,1.33925,1.56335,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.7274,24.1836,0.4537,2.07996,0.414251,2.52164,35.303,0.662308,1.28571,0.604721,3.23593,45.303,0.849915,0.571429,0.776015,3.23593,45.303,0.849915,0.571429,0.776015,3.23593,45.303,0.849915,0.571429,0.776015,3.23593,45.303,0.849915,0.571429,0.776015,2.19399,1.79176,14.2116,14.2142,15.5958,19.3178,14.1608,14.0903,14.0502,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,28.1575,28.1635,31.5253,41.8391,28.0728,27.8691,27.8448,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.4438,13.5539,11.5712,7.6269,3.74984,0.11195,0,0,9.60381,12.4517,11.8146,7.68395,3.28748,0.514002,0,0,15.225,21.9017,24.4846,21.2608,13.9327,2.85868,0,0,14.4334,18.2799,16.1132,8.80096,3.25797,0.614411,0,0,0.15321,0.237363,0.0998041,-0.672227,0.656237,0,0,0,0.335155,0.335049,0.886977,1.05526,0.206706,0,0,0,0.743168,0.729859,0.860012,0.441299,0.0396975,0,0,0,0.699261,0.832788,0.879122,1.10868,1.51722,0,0,0,0.135697,0.118465,0.168681,0.292715,0.176319,0,0,0,0.386185,0.428909,0.4761,0.691334,0.162472,0,0,0,0.701117,0.886123,0.389569,0.242917,0.896081,0,0,0,1.35631,1.11862,1.21394,2.18509,0.768004,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,8.02863,7.99917,7.04421,6.26594,6.148,6.02485,5.91767,5.85,20.8566,20.7275,20.6404,20.5324,20.4295,20.3092,15.5895,14.7094,3.51523,3.45917,3.02048,2.72221,2.618,2.4666,2.36226,2.32,1.53,1.47503,1.36519,1.232,1.1185,0.650989,0.411847,-0.0311575,9.15034,8.66635,8,7.59281,7.22474,5.49042,4.77526,4.5813,22.9485,21.8042,21.5066,20.4778,19.3548,18.4414,15.0273,14.7102,5.21262,4.76428,3.8025,3.69474,3.46,1.70699,1.24526,0.844866,3.87055,2.91611,2.60674,1.99483,1.53248,1.04826,0.598968,0.157255,0,0,0,0,0,0,0,4,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,0.0132006,0.666667,0.510987,"55-22-1","ISONICOTINIC ACID","Isonicotinic acid","pyridine-4-carboxylic acid","OC(=O)c1cc[n]cc1",-1.374,5922,"isonicotinic acid","4-pyridinecarboxylic acid","pyridine-4-carboxylic acid","pyridine-4-carboxylic acid","pyridine-4-carboxylic acid","isonicotinic acid","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H(H89)","TWBYWOBDOCUKOW-UHFFFAOYSA-N","C6H5NO2",123.11,"C1=CN=CC=C1C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5922","Train"
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"Row51",0,0,0,0,1,0,0,0,0,0,0,8,1,12,0.6,2,6,25,12,0,0,0,0,11,2,5,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,323.136,10.098,32,20,32,20,1,0,2,160,63.3171,1.97866,7,0.00267292,11.8492,1.62162,1.80843,29,89.1139,88,0.27267,22.4923,0.702884,33.1804,1.03689,33.6842,1.05263,40.888,1.27775,24.5338,0.766682,94,295.21,162,10,430,46.6667,3426,6652.54,3130,11981.8,19.9534,1018.74,880,4.63158,62.9882,40.0713,776.667,0,1562,20.0356,3.79163,1084,4390,29.0996,160.031,1744,701.773,701.39,807.957,713.749,710.826,709.101,884.52,2.4868,2.02199,2.02238,1.87814,2.00656,2.01267,2.01211,2.18539,2.42148,4.6554,36.7873,184.858,58.0247,2.90123,15.2841,9.36228,8.40332,6.58343,4.22514,3.09852,0.764205,0.468114,0.311234,0.205732,0.128035,0.08154,11.5827,6.3202,4.95765,2.92332,1.60986,1.0662,0.579137,0.31601,0.183617,0.0913539,0.0487836,0.028058,14.6174,8.97738,7.86035,6.20407,4.13442,2.98199,0.94803,66.6933,3.03944,133.562,47.2773,16.9749,7.63759,4.76837,6.48237,333,173,8.65,1.45,16,62,520,58,0.582619,0.338765,0.14328,0.0754549,0.833333,2,0.432193,2.54644,3.27086,7.3367,621.464,6456.3,3.38418,4.2907,1.95887,4.8203,3.12384,2.0165,49.5458,0.39829,0.615504,1.1137,1.97866,63.3171,0.395732,3.02134,0.379821,3.22519,103.206,0.645038,1.77481,0.619103,4.3125,138,0.8625,0.6875,0.827822,4.4375,142,0.8875,0.5625,0.851817,4.4375,142,0.8875,0.5625,0.851817,4.5625,146,0.9125,0.4375,0.875812,2.33605,1.79176,72.3628,72.3164,84.1449,93.6181,73.8709,73.5265,73.4237,2.82983,2.85371,-0.728511,-6.03839,2.00205,2.23853,2.03312,141.896,141.779,169.018,193.275,145.74,144.814,144.814,0,0,66.1235,0,0,0,0,0,0,0,0,0,66.1235,0,0,0,0,0,0,0,27,32,33,38,38,36,28,24,20,61.25,85.375,134.313,152.25,183.188,133.875,135,140.063,328,1181.69,3.60271,9.62573,38.7402,20.1297,20.2532,7,45,0,0,0,26,0,0,66,0,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,47,106,246,566,1314,2319,20,40,0,148,0,652,27.5813,45.2964,47.3689,38.1555,39.4596,42.4839,30.3924,25.0319,21.6185,32.0976,35.8119,35.6057,33.265,28.9686,21.9741,15.9875,35.8869,59.5466,78.6388,87.169,82.8699,74.3195,55.9144,41.0164,30.0496,47.7286,46.5871,44.0686,43.2365,41.5341,32.4935,25.1252,0.241154,0.408907,-0.283669,-0.0604299,0.0857528,0.0705451,0.567552,0.633674,0.612766,0.609353,0.800941,0.883615,0.734801,0.453478,0.434302,0.355205,0.925373,0.82005,0.800984,0.892305,0.876025,0.606213,0.546339,0.428913,0.219635,0.481197,0.387526,0.242999,0.345653,0.614256,0.39893,0.466606,0.519639,0.433217,0.571522,0.453585,0.870317,1.2288,1.24999,1.6475,0.266824,0.342153,0.518112,0.499824,0.397725,0.470931,0.619618,0.756547,0.518946,0.489797,0.556167,0.635589,0.814209,0.825326,0.72,0.897948,0.906612,0.809375,1.81677,1.10542,1.23104,1.76595,0.852006,1.19026,5,3.11111,1.5,1.02222,0.75,0.447347,0.274306,0.164273,0.11125,0.0661157,0.263158,0.163743,0.0789474,0.0538012,0.0394737,0.0235446,0.0144371,0.00864595,0.00585526,0.00347977,0.655086,17.0032,16.999,8.05465,8.02209,8.00697,8.00493,7.99912,7.01954,22.4632,22.4483,20.8909,20.7606,20.7275,20.7037,20.6776,20.5804,3.55291,3.50413,3.47357,3.47092,3.45914,3.31007,3.279,2.96937,0.941064,0.688103,0.63489,0.632756,0.52932,0.414714,-0.016034,-0.100249,17.1804,17,9.46374,9.00022,8.7431,8.48495,8.31889,8,23.3145,23.1525,22.4493,22.3467,21.8164,21.8042,21.3996,20.7268,5.32664,5.08317,4.9132,4.52833,4.17968,4.13712,3.69474,3.64113,3.9735,3.54555,3.17256,2.74807,2.60674,2.48055,2.315,2.0142,0,1,3,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,4,0,0,0,0,0,1,0,2,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,1,0,0,3,0,0,0,0,2,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,0.564128,0.3,0.598153,"56-75-7","CHLORAMPHENICOL","Chloramphenicol","2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","[O-][N+](=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl",-2.111,5959,"22-dichloro-N-[(1R2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide","22-dichloro-N-[(1R2R)-13-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","22-dichloro-<I>N</I>-[(1<I>R</I>2<I>R</I>)-13-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","22-dichloro-N-[(1R2R)-13-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide","22-bis(chloranyl)-N-[(1R2R)-1-(4-nitrophenyl)-13-bis(oxidanyl)propan-2-yl]ethanamide","22-dichloro-N-[(1R2R)-2-hydroxy-1-methylol-2-(4-nitrophenyl)ethyl]acetamide","InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-48-1016-17H5H2(H1418)/t8-9-/m1/s1","WIIZWVCIJKGZOK-RKDXNWHRSA-N","C11H12Cl2N2O5",323.13,"C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/5959","Train"
"Row53",0,0,0,0,0,0,0,0,0,0,0,2,0,6,0.75,2,0,10,7,0,0,0,0,4,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,133.105,8.31907,16,9,15,8,0,0,0,64,28.3485,1.77178,3,0.136083,3.98898,1.38462,1.55772,8,27.3604,21.3333,0.349161,10.0792,0.62995,16.7922,1.04951,17.1943,1.07465,21.008,1.313,9.25,0.578125,36,176,50,3,232,22.5,348,1028,248,1866,9.02921,32.1248,96,2.66667,17.9667,13.5333,96,-9.82128,103,6.76667,2.42807,96,206,13.5333,36,96,81.4286,81.4475,91.3311,81.0992,80.5277,80.3218,116.477,3.3766,3.21807,3.21759,2.94893,3.22578,3.24092,3.24481,3.78209,2.96074,2.84644,20.9726,25.8419,36.1667,4.01852,7.43916,4.03658,3.85085,1.98126,1.01574,0.544331,0.826573,0.504573,0.385085,0.247658,0.169289,0.136083,4.57273,2.23927,1.54259,0.711731,0.275438,0.0746906,0.508081,0.279909,0.154259,0.0889664,0.0459063,0.0186726,7.43916,4.03658,3.85085,1.98126,1.01574,0.544331,0.839727,26.8176,1.86761,34.6032,20.5293,8.23377,3.29692,3.78673,3.01623,63,38,4.22222,0.691358,3.85185,15,57,11,0.572222,0.265873,0.0930335,0.0432099,0.666667,2,0.704428,1.53049,2.26078,4.99665,81.3882,479.679,2.72548,3.14176,1.89106,3.32782,2.25913,1.51344,22.491,0.831738,1.18557,2.52653,1.77178,28.3485,0.442946,2.22822,0.433467,3.07782,49.2451,0.769455,0.92218,0.75299,3.375,54,0.84375,0.625,0.825696,3.625,58,0.90625,0.375,0.886858,3.75,60,0.9375,0.25,0.917439,3.75,60,0.9375,0.25,0.917439,2.11688,0.00000000000000255351,18.5648,18.5693,20.9568,27.1213,18.4866,18.3474,18.3003,1.14286,1.13955,-0.570459,-5.6961,1.19607,1.30151,1.32852,35.9867,35.9991,42.484,59.9386,35.7771,35.3934,35.272,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,8,6,4,0,0,0,0,0,11,9,9,0,0,0,0,0,45,62,1.37778,0.191683,16.3275,9.45326,9.45326,0,14,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,36,79,162,351,663,9,16,0,56,0,220,10.1654,14.1603,12.4745,10.0356,7.84539,0.461234,0.00704285,0,8.70831,11.4282,11.9055,8.99627,4.63794,1.25305,0.123706,0,17.4341,26.1111,35.7278,33.0001,20.4424,6.98956,0.874641,0,9.65734,12.42,12.7646,8.70887,3.85592,1.0297,0.131611,0,0.252299,-0.0760688,0.0483161,-0.0728222,0.0126341,0,0,0,0.274078,0.65116,0.713597,0.380931,0.49663,0,0,0,0.899217,0.852728,0.67269,0.405113,0.201616,0,0,0,0.609774,0.909365,0.927813,0.903354,1.4709,0,0,0,0.221063,0.118445,0.125168,0.252049,0.0091586,0,0,0,0.28606,0.743425,0.86403,0.364555,0.152895,0,0,0,0.872994,0.891991,0.871824,0.800772,0.293767,0,0,0,1.89582,1.63289,1.68434,2.10382,0.0776242,0,0,0,3,1.11111,0.5,0.32,0,0,0,0,0,0,0.375,0.138889,0.0625,0.04,0,0,0,0,0,0,0.616389,8.03081,8.02647,7.99931,7.999,7.01222,6.14945,6.03837,5.91678,20.7462,20.6468,20.5247,20.4218,15.5961,14.7097,14.7092,14.703,3.51771,3.51268,3.45933,3.459,2.95706,2.60329,2.48667,2.36694,1.45952,1.13851,0.952481,0.651547,0.650209,0.412523,0.410778,-0.0104255,9.14654,9.06811,8,8,7.8263,6.65649,5.64763,4.64427,22.3706,21.5479,20.3592,19.2156,15.3938,14.7102,14.7102,14.2272,5.07357,4.88639,3.91065,3.46,3.46,2.80131,1.80422,0.883787,3.34309,2.97357,1.8345,1.31832,0.984621,0.632232,0.597226,0.550513,0,1,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,5,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,4,0,0,1,0,0,2,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,2.06606,0,-3.35556,"56-84-8","ASPARTIC ACID","L-Aspartic acid","L-aspartic acid","N[C@@H](CC(O)=O)C(O)=O",-0.318,5960,"(2S)-2-aminobutanedioic acid","(2S)-2-aminobutanedioic acid","(2<I>S</I>)-2-aminobutanedioic acid","(2S)-2-aminobutanedioic acid","(2S)-2-azanylbutanedioic acid","(2S)-2-aminosuccinic acid","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H15H2(H67)(H89)/t2-/m0/s1","CKLJMWTZIZZHCS-REOHCLBHSA-N","C4H7NO4",133.1,"C(C(C(=O)O)N)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5960","Train"
"Row54",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",-1.235,33032,"(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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o-2H-46-methanoindolo[321-ij]oxepino[234-de]pyrrolo[23-h]quinolin-14-one","InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-51316-1719-20H6-11H2/t13-16-17-19-20-21+/m0/s1","QMGVPVSNSZLJIA-FVWCLLPLSA-N","C21H22N2O2",334.4,"C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75","https://pubchem.ncbi.nlm.nih.gov/compound/441071","Train"
"Row60",0,0,0,0,2,0,0,0,0,0,0,7,2,6,0.315789,1,6,23,21,0,0,0,0,15,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,247.342,6.34209,39,18,40,19,2,0,0,206.131,53.2887,1.36638,5,0.00212629,12.3068,1.84615,1.98121,29,74.186,63.1111,0.2362,24.5737,0.630094,37.4157,0.959377,37.9636,0.973425,48,1.23077,25.7669,0.66069,90,212,180,12,347,38.5,2366,3620,2263,5047,17.5666,40.6694,568,3.71242,57.5679,37.9786,456.5,21.4382,795,18.9893,1.99705,928,3774,17.0494,101.192,1875,486.161,486.242,529.394,484.498,482.394,480.981,610.08,2.0999,2.6203,2.62013,2.51927,2.6242,2.62819,2.63192,2.75728,1.73213,5.38644,15.3055,95.3016,38.5833,2.14352,13.0102,8.68751,7.44034,6.32653,5.00098,4.01247,0.72279,0.457237,0.286167,0.180758,0.116302,0.0757069,11.186,6.60149,4.97188,3.83315,2.63732,2.01452,0.621444,0.347447,0.191226,0.109518,0.0613331,0.0380099,13.0102,8.68751,7.44034,6.32653,5.00098,4.01247,1.04234,54.3076,2.89469,127.6,43.0845,13.2546,5.63906,2.65302,4.1524,227,112,6.22222,0.938272,11.2346,40,416,50,0.566468,0.345438,0.191665,0.110895,1,2,0.463325,2.15522,2.8099,7.07686,429.914,4019.66,3.41938,4.13647,1.84125,4.60198,2.68812,1.97834,28.9504,0.347587,0.504976,1.09188,1.36638,53.2887,0.258519,3.91903,0.250278,2.22238,86.6727,0.420475,3.06302,0.407071,4.00657,156.256,0.758045,1.27883,0.733881,4.20169,163.866,0.794962,1.08371,0.769621,4.27233,166.621,0.808327,1.01307,0.78256,4.27233,166.621,0.808327,1.01307,0.78256,2.46826,3.58352,56.1385,56.1487,61.6542,72.1739,55.9245,55.6689,55.4802,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,112.148,112.168,123.642,147.275,111.755,111.177,110.885,0,0,100.607,0,0,0,0,0,0,0,0,0,100.607,0,0,0,0,0,0,0,26,35,43,53,50,44,34,22,14,58.75,89.625,134.438,129.813,156.938,155.063,111.688,96.1875,362,1040.38,2.87396,7.649,36.0766,18.112,18.341,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,45,106,257,624,1530,2599,18,38,0,142,0,668,22.2569,31.3547,36.0366,35.9715,32.2638,24.0024,13.0606,5.63095,24.8044,37.3974,46.2845,47.7215,44.0649,37.9302,28.4123,16.4662,40.4008,73.7951,97.253,113.703,113.404,96.244,90.3161,57.8714,30.9615,46.2992,55.3395,55.0122,50.9625,44.8736,33.5753,19.5261,0.577564,0.733436,0.632545,0.313106,0.394769,0.158032,0.291424,0.771773,0.445825,0.423274,0.494671,0.472224,0.665407,0.887462,1.08179,2.07161,0.598497,0.640024,0.671229,0.599792,0.807819,0.901601,1.17023,1.90607,0.898498,0.906359,0.937364,0.995903,1.00617,1.07732,1.04072,1.1351,0.0473728,0.0483973,0.062082,0.0652233,0.0656605,0.0485355,0.0471017,0.0502417,0.464093,0.451694,0.512073,0.630498,0.432682,0.757876,0.786686,0.487126,0.642231,0.790859,0.78804,0.81627,0.734535,1.02958,1.43424,1.15521,1.062,0.560157,0.682267,1.30922,1.36445,1.77234,1.74626,0.265473,4,2.88889,1.5,0.742222,0.631944,0.361633,0.149306,0.0408163,0,0,0.235294,0.169935,0.0882353,0.0436601,0.0371732,0.0212725,0.00878268,0.00240096,0,0,0.606754,8.02877,8.00301,7.03144,6.31441,6.20839,6.148,6.13387,6.10735,20.8945,20.792,20.7275,20.7165,20.6901,20.6775,20.6332,20.5819,3.51547,3.467,2.99356,2.7837,2.67489,2.618,2.60116,2.5747,1.07603,1.04278,0.968061,0.964,0.879149,0.629261,0.411838,-0.0284665,9.23397,8.60191,8.42607,8.30943,7.74248,7.22474,7.05622,7,23.2091,22.6372,21.8042,21.798,21.6737,21.5795,21.3858,20.7942,5.25445,4.91428,4.66383,4.16954,3.96105,3.69474,3.47408,3.47,3.97629,3.42275,2.79004,2.63258,2.60674,2.25778,2.064,1.83697,2,1,0,0,4,0,1,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,1,0,0,0,3,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.818031,0.315789,2.52235,"57-42-1","DEMEROL","Meperidine","ethyl 1-methyl-4-phenylpiperidine-4-carboxylate","CCOC(=O)C1(CCN(C)CC1)c1ccccc1",-1.885,4058,"ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate","1-methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester","ethyl 1-methyl-4-phenylpiperidine-4-carboxylate","ethyl 1-methyl-4-phenylpiperidine-4-carboxylate","ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate","1-methyl-4-phenyl-isonipecotic acid ethyl ester","InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H39-12H21-2H3","XADCESSVHJOZHK-UHFFFAOYSA-N","C15H21NO2",247.33,"CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/4058","Train"
"Row61",0,0,0,0,1,0,0,0,0,0,0,3,1,7,0.4375,3,0,19,18,0,0,0,0,11,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226.279,6.65526,34,16,34,16,1,0,0,172.974,53.1064,1.56195,6,0.00982093,9.24648,1.58678,1.7823,26,62.9298,52.25,0.250832,20.9913,0.617391,33.3294,0.980277,33.9028,0.997142,42.504,1.25012,19.7237,0.580108,78,228,160,10,380,36,1630,2986,1422,4243,15.7066,185.866,418,3.48333,47.5119,31.9817,362,0,557.5,15.9909,2.40584,636,2322,18.7513,85.7905,972,379.25,379.295,405.438,377.656,377.403,375.204,430.778,2.74285,2.70365,2.70338,2.54299,2.71107,2.71539,2.72402,2.92057,2.38554,4.78788,27.2147,76.408,44.0833,2.75521,12.3449,7.41956,6.89791,5.32012,4.18235,2.53088,0.771558,0.463722,0.299909,0.183452,0.126738,0.0723109,9.92342,5.58953,4.60555,3.07543,1.8399,1.2077,0.620213,0.349346,0.200242,0.106049,0.0557545,0.0345057,12.3449,7.41956,6.89791,5.32012,4.18235,2.53088,1.04804,47.0659,2.55455,102.211,34.2256,13.0149,4.85434,2.5645,3.94869,186,98,6.125,0.921875,9.25,34,292,38,0.589137,0.350126,0.175085,0.0867821,1,2,0.5,2.10846,2.72502,6.72565,327.002,2811.32,2.98346,3.96716,1.70282,4.28891,2.57674,1.91015,34.148,0.505815,0.731441,1.588,1.56195,53.1064,0.30702,3.52551,0.299831,2.52806,85.9542,0.49692,2.5594,0.485284,3.43925,116.935,0.676025,1.64821,0.660195,3.90321,132.709,0.767221,1.18425,0.749255,4.02085,136.709,0.790346,1.06661,0.771838,4.02085,136.709,0.790346,1.06661,0.771838,2.45901,1.79176,49.3941,49.3998,52.7071,56.0632,49.1947,49.1655,48.8902,1.03571,1.03275,-0.548812,-5.28646,1.09853,1.17237,1.22848,98.4296,98.4416,105.963,117.524,98.0683,97.9195,97.4716,0,0,46.9508,0,0,0,0,0,0,0,0,0,46.9508,0,0,0,0,0,0,0,23,29,33,35,33,16,14,6,4,39,52,47,56,22,22,8,8,225,318,1.41333,1.04862,30.8589,16.1477,16.3552,0,8,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,39,91,223,535,1315,2235,16,32,0,124,0,590,19.1991,29.0039,34.2759,32.65,21.2059,19.4194,7.95319,3.49068,20.3369,31.0198,38.8266,37.4919,31.2104,26.1957,18.27,7.50251,35.1297,63.9099,89.8666,106.473,92.4751,72.8349,69.7524,35.9623,23.1749,35.1839,41.7722,39.2049,33.4968,27.8767,18.6856,7.79707,-0.040208,0.763452,-0.0504428,0.170042,0.46266,-0.230326,0.780852,-0.268406,0.410402,0.484229,0.491564,0.426656,0.482542,1.1195,0.0414431,0.462887,0.671399,0.679849,0.615746,0.510742,0.789591,0.871054,0.549242,0.196943,0.790393,0.893847,0.914722,1.07225,0.921039,1.209,0.855399,1.34566,0.11287,0.0662236,0.111531,0.048244,0.105132,0.013447,0.159539,0.0173561,0.228297,0.300694,0.532273,0.800576,0.936534,1.52375,1.27246,2.60531,0.583883,0.628727,0.686329,1.00127,1.55483,1.46379,2.34828,2.54179,2.55926,0.727192,2.33593,1.28599,1.13748,2.06665,0.744798,1.43748,5.5,2.88889,1.8125,1.11556,0.708333,0.121633,0.118056,0,0,0,0.366667,0.192593,0.120833,0.0743704,0.0472222,0.00810884,0.00787037,0,0,0,0.817664,8.02472,8.02071,8.02067,7.02921,7.0083,6.22117,6.18117,6.09505,20.8069,20.7633,20.676,20.6411,20.5909,20.5879,20.5785,20.5211,3.50851,3.502,3.50178,2.982,2.94642,2.68663,2.64877,2.56433,0.970192,0.892538,0.859881,0.417719,0.414867,0.413074,-0.00756865,-0.0208662,9.26876,8.86081,8.85215,7.95496,7.65566,7.47516,7.2541,6.87534,22.8361,22.3628,21.5218,21.3665,21.1377,21.0762,20.5795,20.1254,5.31947,4.74739,4.68029,4.33605,3.91235,3.33978,3.23745,3.09417,3.64231,2.95646,2.80821,2.66453,2.19351,1.90837,1.7391,1.064,3,3,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,3,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,2,1,7,2,0,0,0,0,0,0,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.672789,0,1.16266,"57-43-2","AMOBARBITAL","Amobarbital","5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O",-2.574,2164,"5-ethyl-5-isopentyl-hexahydropyrimidine-246-trione","5-ethyl-5-(3-methylbutyl)-13-diazinane-246-trione","5-ethyl-5-(3-methylbutyl)-13-diazinane-246-trione","5-ethyl-5-(3-methylbutyl)-13-diazinane-246-trione","5-ethyl-5-(3-methylbutyl)-13-diazinane-246-trione","5-ethyl-5-isoamyl-barbituric acid","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H4-6H21-3H3(H21213141516)","VIROVYVQCGLCII-UHFFFAOYSA-N","C11H18N2O3",226.27,"CCC1(C(=O)NC(=O)NC1=O)CCC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/2164","Train"
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"Row66",0,0,0,0,2,0,0,0,0,0,0,14,2,6,0.3,2,12,28,14,0,0,0,0,12,4,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278.336,8.43442,33,19,34,20,2,0,0,166.465,60.1425,1.8225,7,0.00200469,12.4245,1.74046,1.92307,27,81.9367,76,0.260743,22.5726,0.684018,32.6588,0.989661,33.4089,1.01239,41.344,1.25285,24.437,0.740516,98,274.444,194,14,565.132,42,3018,5222.44,2940,8417.33,18.8569,150.336,722,4.22222,60.7627,39.7411,587.333,26.1673,1174.5,19.8705,3.45009,1152,5370,18.3221,113.061,2637,425.006,425.035,600.277,526.232,516.716,524.652,501.641,1.88682,2.75513,2.75495,2.4157,2.57018,2.59334,2.57064,2.98801,5.68606,5.2517,28.3772,109.912,49.1574,2.58723,14.0436,8.86501,8.93298,6.21194,5.23254,3.46827,0.739137,0.443251,0.308034,0.188241,0.127623,0.0753971,11.3998,7.05656,5.83125,3.74241,2.54155,1.61651,0.599988,0.352828,0.201078,0.113406,0.0619891,0.0351416,13.8769,8.3176,8.06599,5.47574,4.55737,2.86715,1.05848,63.8873,3.01962,133.994,43.6911,13.4955,4.97737,3.29317,3.53538,306,149,7.84211,1.34072,12,54,418,55,0.598308,0.317861,0.160432,0.0827641,1,2,0.44715,2.48426,3.11154,7.1933,532.073,5193.56,3.61635,4.22161,2.10209,5.08085,2.95984,1.98975,30.2603,0.280568,0.427797,0.802198,1.8225,60.1425,0.361292,3.22189,0.337981,2.86173,94.4371,0.567309,2.18266,0.530705,3.71487,122.591,0.736435,1.32952,0.688919,4.02895,132.955,0.798698,1.01545,0.747164,4.02895,132.955,0.798698,1.01545,0.747164,4.02895,132.955,0.798698,1.01545,0.747164,2.38548,3.58352,47.1404,47.1438,65.225,55.176,57.388,56.4251,57.2033,1.69643,1.69381,-0.568384,-3.56013,1.17381,1.27167,1.28951,93.9915,94.0001,131.018,114.456,114.157,112.118,113.766,0,0,110.298,0,0,0,0,0,0,0,0,0,110.298,0,0,0,0,0,0,0,29,33,41,46,49,36,38,32,32,86,146.25,229.5,275.625,243,303.75,318.938,440.438,427,3624.43,8.48814,36.0526,37.7248,19.0893,19.2894,22,28,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,49,111,270,620,1510,2599,19,40,0,156,0,718,31.1079,40.664,41.5088,37.6806,32.1747,27.9096,17.1188,12.9158,23.0003,32.5807,35.6965,32.3516,27.8094,25.0846,22.5343,18.5411,36.1046,59.742,70.9397,75.9116,65.7509,57.9316,55.1931,36.8794,40.6326,56.1676,60.4737,51.8218,44.9928,39.1786,29.6984,26.0154,-0.13626,0.351683,-0.170087,0.13692,-0.0694296,0.0577363,0.133169,0.418358,0.0542228,0.336684,0.237658,0.603598,0.0378124,0.323683,0.674636,0.937029,0.491608,0.546226,0.541835,0.565443,0.413594,0.33689,1.10297,1.22681,0.796829,0.624122,0.688142,0.692171,0.865611,0.561027,0.394942,0.474316,0.934536,0.610494,0.833747,0.793305,1.01363,0.0347394,0.0495713,0.0352081,0.41542,0.468485,0.555464,0.675666,0.420757,1.36334,0.457744,0.630033,0.880526,0.7329,0.945786,0.706665,0.855124,1.57433,1.05717,1.32382,2.79163,1.12563,2.35032,1.63049,2.70437,0.579131,0.502315,0.0430597,6.5,2.44445,1.9375,1.11556,0.791667,0.284082,0.236111,0.106324,0.10125,0.0123457,0.361111,0.135803,0.107639,0.0619753,0.0439815,0.0157823,0.0131173,0.00590689,0.005625,0.000685871,0.751627,16.0131,7.999,7.99002,7.07285,7.02097,7.01254,7.00127,6.30007,24.4418,20.8829,20.8221,20.7275,20.7274,20.6897,20.5904,20.5791,3.56203,3.459,3.06698,2.97501,2.96192,2.95624,2.7697,2.68396,1.03102,1.0183,0.459,0.434285,-0.00434965,-0.00792453,-0.016018,-0.0501618,16.6627,9.0388,8.57926,8,8,7.8421,7.7134,7.47968,25.1757,22.9899,22.7173,21.8042,21.7622,21.7097,21.2527,20.5795,5.58599,5.24401,4.93054,4.21294,4.13501,3.95664,3.69474,3.46,5.14303,3.80424,3.70635,2.6678,2.60674,2.60606,2.57048,1.88406,2,0,0,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,3,0,0,0,0,0,0,0,3,2,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.80735,-0.140787,0.6,-0.0423753,"57-68-1","SULFAMETHAZINE","Sulfamethazine","4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide","Cc1cc(C)[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]1",-2.268,5327,"4-amino-N-(46-dimethylpyrimidin-2-yl)benzenesulfonamide","4-amino-N-(46-dimethyl-2-pyrimidinyl)benzenesulfonamide","4-amino-<I>N</I>-(46-dimethylpyrimidin-2-yl)benzenesulfonamide","4-amino-N-(46-dimethylpyrimidin-2-yl)benzenesulfonamide","4-azanyl-N-(46-dimethylpyrimidin-2-yl)benzenesulfonamide","4-amino-N-(46-dimethylpyrimidin-2-yl)benzenesulfonamide","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(1718)11-5-3-10(13)4-6-11/h3-7H13H21-2H3(H141516)","ASWVTGNCAZCNNR-UHFFFAOYSA-N","C12H14N4O2S",278.33,"CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C","https://pubchem.ncbi.nlm.nih.gov/compound/5327","Train"
"Row67",0,0,0,3,0,0,0,0,0,0,0,1,6,8,0.4,1,0,21,6,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,409.784,17.0743,24,18,26,20,3,0,8,110.039,37.31,1.55459,12,0.00327364,11.4437,1.6,1.88846,45,70.4453,51,0.186761,20.8372,0.868215,25.4118,1.05882,24.6316,1.02632,28.96,1.20667,30.1805,1.25752,114,124.84,362,24,351.918,38.6667,1976,1971.4,1857,1813.6,16.4382,533.828,459,3,65.0333,44.1381,342.988,31.3886,523,22.069,1.07585,1256,6139,12.0285,60.4606,4960,365.588,363.721,447.229,425.519,418.403,435.608,379.669,2.20299,3.76155,3.76692,3.49886,3.57505,3.59887,3.54035,3.72032,0.294177,0.528982,2.5611,77.798,24.6821,1.37123,13.6712,8.11393,8.97211,9.32113,7.34281,5.83735,0.759512,0.405697,0.24249,0.150341,0.0815868,0.0490533,14.5877,8.35483,9.29448,9.79196,7.46048,5.95082,0.810425,0.417742,0.251202,0.157935,0.0828942,0.0500069,11.0045,6.67746,6.92535,6.60096,5.33923,4.02587,1.25323,72.3853,2.57316,157.657,31.449,14.9423,4.05917,1.34958,3.36963,192,92,5.11111,0.592593,8.33333,37,252,34,0.660786,0.456207,0.237757,0.126133,0.5,2,0.463325,1.53049,2.36106,7.11844,361.242,3267.37,4.05881,4.14392,1.74717,4.06254,2.31875,1.99078,25.2303,0.408525,0.555748,1.47099,1.55459,37.31,0.339062,3.03038,0.326945,2.32393,55.7744,0.50686,2.26103,0.488747,3.83496,92.0391,0.836422,0.75,0.806531,4.08496,98.0391,0.890948,0.5,0.859108,4.1683,100.039,0.909123,0.416667,0.876634,4.30351,103.284,0.938614,0.281454,0.905071,2.80469,4.60517,41.5324,41.3133,51.3998,43.1956,48.7297,47.8607,49.9672,5.17647,5.28966,0.228571,4.32311,1.5443,1.97561,0.932862,78.4392,77.9326,102.957,82.4995,96.3033,94.1355,99.3882,0,69.9409,0,0,0,0,0,0,0,0,0,69.9409,0,34.381,42.4147,0,0,0,0,0,37,62,90,119,134,128,107,78,39,72,112,156,183,188,171,132,72,839,1180,1.40644,3.84494,35.8862,18.0401,18.4606,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116,0,0,0,0,0,20,57,156,436,1216,3404,5307,18,40,0,188,30,1084,36.1168,81.5196,162.939,129.98,86.2573,45.2955,0,0,22.8372,44.6405,59.9107,44.6414,26.2975,8.63558,0,0,28.2348,60.1178,94.4171,79.8332,49.3418,17.5105,0,0,34.1681,73.081,125.995,100.513,67.4597,29.1947,0,0,-0.0946561,-0.105832,0.129831,0.249219,0.543647,2.08496,0,0,0.732179,0.424072,0.143153,0.287406,0.286362,0.153167,0,0,0.899369,0.753558,0.608275,0.7126,0.605526,0.42165,0,0,-0.143692,-0.141709,0.0928276,0.312234,0.474177,2.09235,0,0,0.852542,1.02525,1.24232,1.13764,1.28028,0,0,0,0.184898,0.355852,0.48607,0.557283,0.254242,0,0,0,0.433155,0.809852,1.07273,1.18329,0.516163,0,0,0,0.790782,0.98058,1.1937,1.22409,1.18326,0,0,0,6.5,6.22222,5.41667,1.81444,0.767778,0,0,0,0,0,0.382353,0.366013,0.318627,0.106732,0.0451634,0,0,0,0,0,1.21889,17.0086,17.0009,17.0001,17.0001,17.0001,17.0001,17.0001,16.999,22.4671,22.4584,22.4552,22.4548,22.4545,22.4543,22.4539,22.4483,3.31616,3.30183,3.29658,3.29433,3.29274,3.29204,3.29021,3.279,1.23939,1.18476,1.13043,1.10052,1.02055,0.910868,0.871222,0.856793,17.1849,17.1086,17.0999,17.0951,17.0858,17.0833,17.077,17,23.8414,23.2826,23.2292,23.0458,22.8373,22.7939,22.6997,22.4493,5.46171,4.7711,4.48879,4.32219,3.95446,3.83229,3.61473,3.51082,4.22644,3.52855,3.3805,3.15498,2.84118,2.75882,2.63022,2.38481,0,0,0,0,1,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,6,2,0,0,0,0,1,2,0,0,0,0,2,0,0,2,1,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.545354,0,6.38067,"57-74-9","CHLORDANE","Chlordane","C10H6Cl8","ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl",-6.864,5993,"1347891010-octachlorotricyclo[5.2.1.026]dec-8-ene","1347891010-octachlorotricyclo[5.2.1.026]dec-8-ene","1347891010-octachlorotricyclo[5.2.1.0<SUP>26</SUP>]dec-8-ene","1347891010-octachlorotricyclo[5.2.1.026]dec-8-ene","1347891010-octakis(chloranyl)tricyclo[5.2.1.026]dec-8-ene","1347891010-octachlorotricyclo[5.2.1.026]dec-8-ene","InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(215)10(917)18/h2-5H1H2","BIWJNBZANLAXMG-UHFFFAOYSA-N","C10H6Cl8",409.8,"C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/5993","Train"
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5,"CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","https://pubchem.ncbi.nlm.nih.gov/compound/5994","Train"
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CC4=CC(=O)CCC34C","https://pubchem.ncbi.nlm.nih.gov/compound/6013","Train"
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"Row79",0,0,0,0,1,0,0,0,0,0,0,6,1,5,0.454545,0,6,14,2,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,231.895,17.838,13,11,13,11,1,0,4,48.1057,22.5959,1.73815,5,0.0453609,6.18621,1.53488,1.75485,17,35.44,25.4545,0.264106,11.7817,0.906282,14.1255,1.08658,13.8543,1.06571,16.088,1.23754,17.8459,1.37276,54,116.42,102,8,187.612,24.3333,569,853.531,465,931.358,10.5434,37.47,140,2.54545,27.3167,20.2,108.333,0,140.5,10.1,0.952012,260,809,8.60952,32.9143,395,83.0368,82.506,110.039,100.207,97.8977,102.855,99.7378,2.62536,4.26537,4.27079,3.95133,4.07544,4.10288,4.04293,4.30497,1.01614,3.63771,7.72352,47.7542,21.716,1.97419,8.59386,5.03658,4.76762,4.1974,2.53098,1.52339,0.78126,0.457871,0.297976,0.20987,0.126549,0.0761696,8.06014,4.06874,3.38711,2.6302,1.46405,0.698327,0.73274,0.369886,0.211695,0.13151,0.0732027,0.0349163,7.26052,4.26678,3.82879,3.04835,1.78414,1.10376,1.10966,43.4985,2.07368,58.8219,18.4441,9.41298,3.36864,1.73206,2.88263,89,47,4.27273,0.528926,4.31405,20,60,11,0.61039,0.377992,0.156534,0.0677238,0.666667,2,0.628988,1.32218,2.10736,5.64319,115.905,790.047,2.73216,3.43775,1.34859,3.64133,2.20259,1.68052,17.2215,0.545833,0.747429,1.82298,1.73815,22.5959,0.469714,1.96229,0.434537,2.19201,28.4961,0.592364,1.50843,0.548001,3.08505,40.1057,0.8337,0.615385,0.771264,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,2.36487,1.79176,15.441,15.3379,20.8992,19.196,18.8833,18.4116,19.4294,2.83824,2.8941,-0.0041355,1.08023,1.03087,1.27393,0.752145,28.0438,27.7817,41.8025,37.3118,36.7356,35.5492,38.1067,0,0,28.4667,0,0,0,0,0,0,0,0,0,28.4667,0,0,0,0,0,0,0,16,20,20,20,14,4,0,0,0,48.75,73.125,109.688,96.1875,30.375,0,0,0,116,411.625,3.54849,3.33331,21.0632,11.1673,11.5105,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,0,0,0,0,0,11,27,63,150,353,838,1453,11,22,0,86,0,406,19.3344,32.5291,55.3966,44.314,13.2304,0.247708,0,0,11.6814,17.2116,19.2701,11.8855,3.21249,0.383675,0,0,14.9578,22.2308,29.897,21.7045,7.91729,1.24192,0,0,22.9347,35.7654,44.9374,31.6821,8.27316,0.789324,0,0,-0.0470443,-0.0717842,-0.0531176,0.443503,0.0755836,0,0,0,-0.162616,-0.0721292,0.366481,0.165537,0.676657,0,0,0,0.501716,0.70893,0.762324,0.849248,0.865842,0,0,0,-0.148869,-0.279835,-0.0484806,0.449764,1.1327,0,0,0,0.845776,1.13844,1.24782,1.16969,0.711966,0,0,0,0.384332,0.409889,0.293762,0.161327,0.00439618,0,0,0,0.908464,1.05587,0.885857,0.978215,1.28084,0,0,0,0.6071,0.834763,1.32138,1.24797,2.27683,0,0,0,3,2.22222,1.1875,0.715556,0,0,0,0,0,0,0.3,0.222222,0.11875,0.0715556,0,0,0,0,0,0,0.712528,17.0042,17.0001,17.0001,17.0001,8.00612,6.3009,6.14719,6.14521,22.4599,22.4549,22.4547,22.454,20.8773,20.7246,20.7219,20.4271,3.47288,3.30389,3.29468,3.29387,3.29064,2.75355,2.60665,2.60133,2.3244,1.67398,1.52676,1.51815,1.23249,1.22359,1.0807,0.646081,17.1076,17.0924,17.0913,17.0784,8.76718,8.02594,7.14891,6.88234,23.65,23.092,23.0067,22.7199,22.0019,21.4524,21.1556,19.2431,5.34528,4.52954,4.3502,3.74653,3.63399,3.07232,2.65675,2.48715,4.23887,3.40591,3.28062,2.67317,2.24135,2.00601,1.53494,1.3438,0,0,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,0.0673932,0.545455,3.88526,"58-90-2","2,3,4,6-TETRACHLOROPHENOL","2,3,4,6-Tetrachlorophenol","2,3,4,6-tetrachlorophenol","Oc1c(Cl)cc(Cl)c(Cl)c1Cl",-4.004,6028,"2346-tetrachlorophenol","2346-tetrachlorophenol","2346-tetrachlorophenol","2346-tetrachlorophenol","2346-tetrakis(chloranyl)phenol","2346-tetrachlorophenol","InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h111H","VGVRPFIJEJYOFN-UHFFFAOYSA-N","C6H2Cl4O",231.9,"C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/6028","Train"
"Row80",0,0,0,0,2,0,0,0,0,0,0,10,3,3,0.166667,4,6,25,8,0,0,0,0,7,3,4,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,297.741,11.9096,25,17,26,18,2,0,1,116.096,57.69,2.3076,8,0.00491046,10.6328,1.64516,1.8691,29,67.5868,54.1176,0.227704,18.4118,0.736472,26.2745,1.05098,26.7287,1.06915,32.336,1.29344,22.61,0.904399,94,272.494,220,16,663.848,39.8333,1920,3659.05,1792,6177.59,16.3007,229.055,460,3.38235,54.7119,36.9357,346.414,17.1985,594.5,18.4679,1.82509,1088,5345,12.4204,64.8702,2608,237.566,237.315,360.543,335.167,324.94,339.088,264.781,2.17657,3.83856,3.83905,3.21465,3.39755,3.454,3.37961,4.25488,5.74996,4.8547,40.5489,142.09,51.1605,3.00944,12.8449,7.71616,8.66859,5.9505,4.99292,3.55889,0.755584,0.428676,0.298917,0.170014,0.110954,0.0647071,10.6555,7.72298,6.99755,4.98791,3.70235,2.70872,0.626796,0.429054,0.241295,0.142512,0.0822745,0.0492494,12.1783,6.38008,6.63933,4.52526,3.6152,2.52085,1.28716,69.7578,2.64456,123.656,39.2222,12.5073,3.77694,2.21136,2.77879,194,96,5.64706,0.885813,8.69896,40,240,26,0.628431,0.34147,0.167811,0.0877914,0.75,2,0.480878,1.95425,2.63399,6.91341,358.222,3180.17,3.41042,4.06563,2.10796,4.77686,2.52421,1.94403,28.1364,0.393425,0.566706,1.24319,2.3076,57.69,0.496915,2.33625,0.457459,3.12386,78.0964,0.672686,1.52,0.619273,3.92386,98.0964,0.844956,0.72,0.777865,4.32386,108.096,0.931092,0.32,0.857161,4.24386,106.096,0.913865,0.4,0.841301,4.32386,108.096,0.931092,0.32,0.857161,2.49354,3.55535,28.7409,28.7095,43.8536,32.1082,40.5144,39.2444,40.9989,3.32563,3.3365,-0.624325,-5.2403,1.73473,2.00531,1.76729,56.9276,56.8575,88.3316,71.2529,79.4622,76.6081,80.5327,0,0,63.88,0,0,0,0,0,0,0,0,0,63.88,0,0,0,58.0768,0,0,0,29,35,45,55,65,53,51,40,33,81.25,139.875,229.063,360.75,359.438,383.344,270.281,325.688,451,2327.19,5.16006,21.1549,33.6064,17.0623,17.3754,12,44,18,0,0,14,0,0,24,20,0,0,20,0,0,4,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,47,111,285,687,1758,2923,17,36,0,152,0,762,38.9658,49.0306,55.9505,55.1388,45.7201,34.9585,6.00747,0.838891,19.4056,29.7999,34.546,30.6494,22.1334,14.8314,7.01706,2.73708,29.8082,53.122,66.0418,67.8232,52.7505,42.5678,24.381,12.8281,41.8724,58.2351,69.7634,59.4257,43.4108,22.8307,8.71786,2.6254,-0.323598,0.215004,0.086959,0.12147,-0.544633,0.163379,-0.0515471,0,0.278037,0.175289,0.391756,0.369729,-0.012017,0.707722,2.36084,0,0.683648,0.579287,0.704204,0.560955,0.529286,0.331457,1.12917,0,0.316628,0.0904713,0.264729,0.382796,0.765476,0.348521,0.0990213,0,1.33193,0.846617,0.854503,0.994829,1.23734,0.765411,0.0322068,0,0.456246,0.43843,0.638462,0.534747,0.546252,0.575019,2.43496,0,0.682888,0.968827,0.803599,0.816737,1.2499,0.885209,1.56122,0,2.62553,0.806456,1.10762,1.01404,3.2514,0.702919,0.338592,0,6.5,3.33333,2.125,1.40889,1.14583,0.183673,0.0833333,0,0,0,0.40625,0.208333,0.132813,0.0880556,0.0716146,0.0114796,0.00520833,0,0,0,0.923754,17.0011,16.0144,16.0121,7.999,7.999,7.9919,7.98812,7.02669,24.4431,24.4407,22.4559,20.8805,20.7273,20.7243,20.5835,20.4294,3.56533,3.55901,3.459,3.459,3.29587,2.99359,2.95679,2.95111,1.07818,0.459,0.459,0.436006,0.432602,-0.00228786,-0.00469601,-0.0218902,17.0927,16.6634,16.6607,8.62288,8.0349,8,8,7.64779,25.1966,25.1545,23.2669,22.5433,21.7794,21.4019,20.9426,19.3699,5.64191,5.48298,4.92467,4.33482,3.99921,3.68385,3.46,3.46,5.18221,5.09859,3.84136,3.00742,2.65194,1.97814,1.90225,1.54451,0,0,0,0,1,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,4,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,4,0,0,0,0,0,0,4,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,0.0959528,0.333333,-2.17107,"58-93-5","HYDROCHLOROTHIAZIDE","Hydrochlorothiazide","6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide","NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",-2.615,3639,"6-chloro-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-11-dioxo-34-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>24-benzothiadiazine-7-sulfonamide","6-chloro-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloranyl-11-bis(oxidanylidene)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-11-diketo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(912)13)17(1415)11-3-10-5/h1-210-11H3H2(H291213)","JZUFKLXOESDKRF-UHFFFAOYSA-N","C7H8ClN3O4S2",297.7,"C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/3639","Train"
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"Row82",0,0,0,0,2,0,0,0,0,0,0,8,3,0,0,2,6,17,7,0,0,0,0,9,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,145.163,8.06461,18,11,19,12,2,0,0,75.0586,26.8778,1.49321,3,0.0170103,8.14787,2,2.09743,14,35.7752,26.1818,0.277533,12.9348,0.7186,17.5647,0.975817,18.004,1.00022,22.312,1.23956,14.6617,0.814536,56,154,100,9,252,23.5,664,1213,638,1921,10.7975,5.91608,144,2.61818,27.6333,20.781,94.481,7.1406,152.5,10.3905,1.20721,424,1903,2.65859,19.9452,942,106.446,106.46,114.694,105.903,105.895,105.108,115.612,1.93232,4.16903,4.16882,4.0426,4.17582,4.17762,4.18655,4.21482,1.7188,3.82787,8.12399,24.0647,26.5,2.40909,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.698345,0.446681,0.295178,0.190094,0.124323,0.0841807,5.87235,3.44216,2.40983,1.63293,1.09604,0.736057,0.53385,0.286846,0.150615,0.0816463,0.0438416,0.0237438,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.860539,33.1466,2.34439,61.8779,14.544,6.31669,2.32888,1.08195,1.33734,108,51,4.63636,0.760331,3.32231,20,68,15,0.570563,0.324663,0.1773,0.101298,1,2,0.628988,1.82307,2.28459,5.61078,125.652,807.952,3.27761,3.44086,1.43537,4.13997,2.34948,1.66445,15.1355,0.431107,0.608812,1.3647,1.49321,26.8778,0.358091,2.67671,0.325676,2.18246,39.2842,0.52338,1.98747,0.476003,3.19716,57.5489,0.766719,0.972765,0.697314,3.79465,68.3038,0.910005,0.375271,0.82763,4.05881,73.0586,0.973354,0.111111,0.885245,4.16992,75.0586,1,0.00000000000000177636,0.909478,2.33324,3.55535,19.683,19.6856,21.2534,21.5507,19.5832,19.5787,19.4362,0.392857,0.391739,-0.215195,-1.0539,0.419905,0.443124,0.471382,39.695,39.7012,43.7651,44.9685,39.4786,39.4461,39.1509,0,0,33.2754,0,0,0,0,0,0,0,0,0,33.2754,0,0,0,31.8579,0,0,0,16,20,25,31,24,20,18,15,2,50.75,84.875,145.063,148.5,171.281,206.719,225.281,60.75,194,1150.72,5.93154,10.7875,22.5097,11.0733,11.5116,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,64,150,347,813,1425,11,24,0,88,0,396,13.2657,18.5587,16.9527,10.5296,5.67833,1.83555,0.11883,0,13.6076,19.4545,19.8618,14.1331,7.97901,2.7676,0.375114,0,19.494,30.7143,38.6614,32.0276,21.7606,10.3252,2.18471,0,21.6164,30.1672,29.4387,19.896,10.1892,2.81529,0.288453,0,0.35687,0.358504,0.149965,0.19215,0.0931462,-0.697168,0,0,0.474522,0.565483,0.823768,0.830828,0.663893,0.611936,0,0,0.857205,0.769794,0.880981,0.886792,0.56483,-0.00946901,0,0,0.835308,0.938759,0.941548,0.980871,1.10554,1.41701,0,0,0.0879956,0.0590226,0.081262,0.107463,0.131525,0.249101,0,0,0.152084,0.295832,0.251404,0.301394,0.710757,1.23345,0,0,0.666624,0.668383,0.374681,0.361171,0.468291,0.370008,0,0,1.00038,1.09114,1.36425,1.16002,1.09262,2.18524,0,0,2,1.11111,0.4375,0.555556,0.0833333,0.04,0,0,0,0,0.2,0.111111,0.04375,0.0555556,0.00833333,0.004,0,0,0,0,0.42275,8.02201,7.01985,6.31361,6.23049,6.14534,6.1392,5.97338,5.85655,20.8969,20.8122,20.728,20.7205,20.5865,20.4378,20.43,20.3461,3.50399,2.97365,2.77592,2.69864,2.61183,2.60746,2.41912,2.32511,1.52557,1.42199,1.24247,1.23389,1.15133,1.07305,0.414933,-0.0139496,9.07505,8.59403,7.76082,7.68893,7.05616,6.84554,5.2617,4.74377,23.1916,22.4868,21.8522,21.7844,20.928,19.4595,19.4106,18.7497,5.26197,4.78953,4.13396,3.945,3.48011,2.96584,1.62132,1.17745,4.03828,3.38355,2.7853,2.6702,2.17005,1.56038,0.956533,0.623971,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,4,1,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.789532,0.5,1.46681,"59-31-4","2-(1H)-QUINOLINONE","2(1H)-Quinolinone","1H-quinolin-2-one","O=C1C=Cc2ccccc2N1",-2.139,6038,"1H-quinolin-2-one","1H-quinolin-2-one","1<I>H</I>-quinolin-2-one","1H-quinolin-2-one","1H-quinolin-2-one","carbostyril","InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H(H1011)","LISFMEBWQUVKPJ-UHFFFAOYSA-N","C9H7NO",145.16,"C1=CC=C2C(=C1)C=CC(=O)N2","https://pubchem.ncbi.nlm.nih.gov/compound/6038","Train"
"Row83",0,0,0,0,3,0,0,0,0,0,0,19,4,4,0.173913,2,17,33.5,12,0,0,0,0,14,4,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,300.342,9.10128,33,21,35,23,3,0,0,166.465,60.1425,1.8225,7,0.000501172,15.1971,1.92366,2.06199,32,94.5726,92,0.259163,23.8691,0.723307,32.7843,0.993464,33.6518,1.01975,41.376,1.25382,26.907,0.815362,112,308.444,222,17,629.132,46,4237,7288.78,4391,12573.7,20.7749,59.8582,966,4.6,71.0803,45.8491,740.814,58.537,1722.5,22.9246,3.68321,1902,11411,14.8599,114.904,6589,563.342,563.381,774.566,683.282,672.076,681.073,657.888,1.52589,2.60888,2.60873,2.33295,2.46095,2.47946,2.46168,2.7981,5.71567,5.3774,29.6419,102.207,53.1574,2.53131,14.872,10.0436,9.63319,7.58409,6.10821,4.92477,0.708192,0.43668,0.291915,0.184978,0.119769,0.0769495,11.7092,7.62983,6.10089,4.24852,2.83586,1.94552,0.55758,0.331732,0.184876,0.103623,0.055605,0.0303987,14.7054,9.49623,8.76621,6.84788,5.42681,4.34708,0.995195,71.005,3.33035,160.766,39.5096,13.5249,5.14789,2.85381,3.31547,417,193,9.19048,1.36054,14.6667,67,525,66,0.592574,0.33321,0.168572,0.094176,1,2,0.418316,2.66067,3.28467,7.46993,689.781,7215.95,3.91613,4.36566,1.80097,5.4509,3.17945,2.03713,28.0433,0.208776,0.323244,0.582798,1.8225,60.1425,0.361292,3.22189,0.330895,2.69824,89.0418,0.534898,2.34616,0.489894,3.89288,128.465,0.771724,1.15152,0.706794,4.31712,142.465,0.855826,0.727273,0.78382,4.49894,148.465,0.891869,0.545455,0.816831,4.62015,152.465,0.915898,0.424242,0.838839,2.40421,5.34711,56.0762,56.0801,75.9258,64.9882,67.2449,66.2007,67.0293,1.69643,1.69381,-0.568384,-3.56013,1.17381,1.27167,1.28951,111.574,111.584,152.42,134.081,133.539,131.347,133.026,0,0,147.745,0,0,0,0,0,0,0,0,0,147.745,0,0,0,85.7343,0,0,0,33,41,51,64,64,65,70,71,63,117.5,210.375,375.188,475.031,654.75,918.211,1274.8,1247.27,815,21235.4,26.0557,230.249,42.8696,21.046,21.2702,29,30,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,56,130,315,741,1796,3082,21,46,0,178,0,832,33.94,44.5822,46.6509,39.538,33.373,30.0702,24.2705,18.3493,25.2968,36.5816,39.6324,34.1634,28.1187,24.8393,23.9866,20.6672,37.2341,60.2832,75.6871,75.5368,62.6575,48.4737,51.03,41.5786,46.1783,64.5344,69.4918,56.7895,46.5258,43.0464,37.898,30.9669,-0.154609,0.203196,0.0463286,-0.0957919,-0.0310136,0.209135,0.0941971,0.191799,0.286985,0.456298,0.558506,0.425667,0.356571,0.58525,0.279321,0.827194,0.739967,0.696381,0.675514,0.498401,0.626163,0.543362,0.609816,0.997871,0.76625,0.553254,0.639462,0.625358,0.682966,0.63356,0.475902,0.395236,0.93499,0.632773,0.817988,0.817594,0.873312,0.643153,0.407408,0.0432281,0.302185,0.312882,0.436496,0.567931,0.259561,0.645319,0.64024,0.384528,0.720638,0.635334,0.53944,0.607874,0.58268,0.791882,0.907679,0.649718,2.38549,1.20124,1.73014,1.84686,1.91916,1.21967,0.965462,0.386456,5.5,2.88889,1.4375,1.25778,0.666667,0.383673,0.286458,0.139078,0.056875,0.0617284,0.275,0.144444,0.071875,0.0628889,0.0333333,0.0191837,0.0143229,0.00695389,0.00284375,0.00308642,0.633932,16.0131,7.999,7.99002,7.05657,7.03851,7.01252,7.00282,6.30284,24.4418,20.8896,20.8771,20.736,20.7282,20.7282,20.7275,20.7274,3.56204,3.459,3.05292,3.00137,2.96208,2.95828,2.77075,2.75126,1.08859,1.08415,0.459,0.434283,-0.00517957,-0.00793714,-0.0284705,-0.0377907,16.6627,9.11535,8.57938,8.25743,8.09011,8,7.73044,7.58964,25.1758,23.1171,22.99,22.1761,21.8524,21.8282,21.8042,21.7591,5.58966,5.38944,4.94031,4.59936,4.27158,3.96542,3.84311,3.69474,5.14342,4.04616,3.80206,3.26383,2.7536,2.67021,2.61803,2.60674,0,0,0,0,0,0,0,9,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,3,0,0,0,0,0,0,0,3,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,5.06609,-0.193044,0.73913,0.879434,"59-40-5","SULFAQUINOXALINE","Sulfaquinoxaline","4-amino-N-(quinoxalin-2-yl)benzenesulfonamide","Nc1ccc(cc1)S(=O)(=O)Nc1c[n]c2ccccc2[n]1",-4.603,5338,"4-amino-N-quinoxalin-2-yl-benzenesulfonamide","4-amino-N-(2-quinoxalinyl)benzenesulfonamide","4-amino-<I>N</I>-quinoxalin-2-ylbenzenesulfonamide","4-amino-N-quinoxalin-2-ylbenzenesulfonamide","4-azanyl-N-quinoxalin-2-yl-benzenesulfonamide","4-amino-N-quinoxalin-2-yl-benzenesulfonamide","InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(1920)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H15H2(H1718)","NHZLNPMOSADWGC-UHFFFAOYSA-N","C14H12N4O2S",300.34,"C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N","https://pubchem.ncbi.nlm.nih.gov/compound/5338","Train"
"Row84",0,0,0,0,1,0,0,0,0,0,0,6,1,7,0.538462,0,6,16,14,0,0,0,0,10,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182.222,6.74897,27,13,27,13,1,0,0,128.382,37.1048,1.37425,3,0.0170103,8.14787,1.73333,1.87154,15,48.2945,41.8462,0.317938,17.0685,0.632166,26.4392,0.97923,26.8421,0.994152,33.736,1.24948,18.7444,0.694236,58,172,86,6,242,29,1095,2006,979,3062,13.4148,27.258,272,3.48718,32.6393,23.0683,239.333,0,375.5,11.5341,3.18418,416,1595,13.2823,55.8507,637,213.875,213.951,252.375,212.964,210.1,210.143,352.998,2.18301,2.60203,2.60182,2.484,2.6046,2.6126,2.61248,2.81596,2.13925,3.03513,14.7333,57.7075,33.1667,2.55128,9.6818,6.23638,5.11259,4.0163,2.52463,1.86388,0.744754,0.479722,0.319537,0.223128,0.140257,0.0931941,7.60364,4.21107,2.9129,1.73557,0.957049,0.587978,0.584895,0.323929,0.182056,0.0964203,0.0531694,0.0293989,9.6818,6.23638,5.11259,4.0163,2.52463,1.86388,0.971786,39.611,2.51111,68.1534,30.4961,10.1865,4.96907,3.14586,3.89365,161,83,6.38462,0.970414,6.93491,30,154,29,0.554212,0.312358,0.132656,0.0696168,1,2,0.569298,2.13394,2.79057,6.06667,217.665,1650.13,3.70044,3.67311,1.92202,4.0246,2.73187,1.7628,23.0195,0.391058,0.594154,1.10339,1.37425,37.1048,0.289019,3.38063,0.280066,2.56898,69.3624,0.540282,2.18591,0.523545,3.83804,103.627,0.807178,0.916848,0.782173,4.28248,115.627,0.900649,0.472403,0.872749,4.43063,119.627,0.931806,0.324255,0.902941,4.43063,119.627,0.931806,0.324255,0.902941,2.24423,1.79176,34.1918,34.2039,40.3268,56.5183,34.0473,33.5933,33.6001,0.75,0.747816,-0.355263,-3.24398,0.776163,0.858382,0.857143,67.6336,67.6599,81.0088,116.281,67.3183,66.3282,66.3431,0,0,35.7302,0,0,0,0,0,0,0,0,0,35.7302,0,0,0,0,0,0,0,16,18,18,20,16,12,9,7,4,38.75,55.875,85.5625,62.25,52.4063,49.7813,48.0938,30.375,147,485.188,3.3006,3.81322,25.389,13.1474,13.3477,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,29,63,140,309,689,1256,13,26,0,90,0,374,15.5588,20.1809,21.0759,14.473,12.0666,12.4651,8.5799,2.70994,16.5826,22.847,24.034,20.372,17.5178,16.2399,12.9356,6.78829,28.446,47.0976,59.2908,57.4989,42.9579,42.3283,40.0441,30.6767,21.3439,29.012,29.1703,23.8824,20.8777,18.9175,14.5351,7.48794,0.952103,0.840406,0.631562,0.565265,0.498168,0.255601,0.0363755,-0.213611,0.457121,0.520857,0.572139,0.740229,0.567573,1.07412,1.04363,0.702594,0.684823,0.70637,0.634718,0.949019,0.883667,1.01201,0.799741,0.537173,0.832503,0.872354,1.03272,0.937282,0.864388,1.04464,1.16397,1.15752,0.0800283,0.0997752,0.0585668,0.0844132,0.151614,0.159393,0.189956,0.286822,0.416983,0.470845,0.698262,0.346888,0.253466,0.304974,0.462386,0.139802,0.623841,0.711027,0.9052,0.771058,0.795292,0.449414,0.403449,0.0921583,0.375133,0.548758,0.597867,0.728316,1.014,1.24784,1.60774,2.2925,2.5,1.55556,0.5,0.422222,0.3125,0.123265,0.0711806,0.0204082,0,0,0.208333,0.12963,0.0416667,0.0351852,0.0260417,0.0102721,0.00593171,0.00170068,0,0,0.458761,8.01103,8.00651,8.00464,6.30999,6.17095,6.14686,6.13532,5.99902,20.891,20.7507,20.7279,20.7232,20.5804,20.5788,20.4406,20.4299,3.48168,3.47361,3.4698,2.77846,2.64079,2.61571,2.59765,2.46877,1.22542,1.10897,1.08674,1.00995,0.960269,0.642047,0.630774,0.620716,9.03346,8.65957,8.33612,8.23187,7.44374,7.12978,6.64722,5.97092,23.1286,22.1341,22.0364,21.8377,20.7535,20.5885,19.4428,19.3374,5.18018,4.68659,4.28271,3.92294,3.88715,3.46758,2.70111,2.39159,3.96559,2.98237,2.80759,2.69729,1.8674,1.37581,1.31766,1.09373,1,2,1,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,2,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0.541647,0.461538,1.09669,"59-47-2","1,2-PROPANEDIOL-3-(2-TOLYLOXY)","Mephenesin","3-(2-methylphenoxy)propane-1,2-diol","Cc1ccccc1OCC(O)CO",-1.189,4059,"3-(2-methylphenoxy)propane-12-diol","3-(2-methylphenoxy)propane-12-diol","3-(2-methylphenoxy)propane-12-diol","3-(2-methylphenoxy)propane-12-diol","3-(2-methylphenoxy)propane-12-diol","3-(2-methylphenoxy)propane-12-diol","InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5911-12H6-7H21H3","JWDYCNIAQWPBHD-UHFFFAOYSA-N","C10H14O3",182.22,"CC1=CC=CC=C1OCC(CO)O","https://pubchem.ncbi.nlm.nih.gov/compound/4059","Train"
"Row86",0,0,0,1,0,0,0,0,0,0,0,8,1,5,0.384615,3,5,18.5,7,0,0,0,0,4,4,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,223.254,11.1627,20,13,20,13,1,0,0,86.4386,44.0322,2.20161,5,0.0240563,7.45472,1.57576,1.77436,14,47.5312,39.5385,0.300257,14.0124,0.70062,20.9686,1.04843,21.4818,1.07409,26.072,1.3036,15.0573,0.752867,64,232.507,124,9,439.313,31,1020,2212.34,876,3771.92,13.1258,74.96,257,3.29487,33.7071,23.9524,223.2,0,338.5,11.9762,2.65412,357,1169,15.5167,58.8714,580,128.548,128.554,213.832,185.169,179.469,185.643,168.098,2.3638,3.78766,3.78737,3.0628,3.35497,3.40848,3.35106,4.26402,5.46157,3.93299,27.0262,22.125,41.3796,3.18305,10.0605,5.89287,6.37158,3.57071,2.74227,1.70579,0.773883,0.453297,0.335346,0.187932,0.124648,0.0812281,8.92127,6.17082,6.02105,4.50282,2.88314,1.70215,0.686251,0.474678,0.316897,0.236991,0.131052,0.0810549,9.65811,5.02447,5.03421,2.55449,1.90225,1.09045,1.42403,51.5269,2.36964,72.0981,33.3508,10.0833,3.39506,2.75,2.63335,140,74,5.69231,1.10059,7.50296,30,124,23,0.601923,0.283923,0.132101,0.0684289,0.75,2,0.569298,1.92202,2.67842,6.07215,208.917,1560.54,2.50738,3.67001,2.19969,4.31315,2.56113,1.76644,22.9935,0.433381,0.642581,1.27319,2.20161,44.0322,0.509404,2.12032,0.471192,3.27095,65.419,0.756827,1.05098,0.700054,3.88418,77.6837,0.898715,0.437744,0.831299,3.88418,77.6837,0.898715,0.437744,0.831299,3.88418,77.6837,0.898715,0.437744,0.831299,3.88418,77.6837,0.898715,0.437744,0.831299,2.359,1.60944,21.0377,21.0393,34.2752,27.6137,29.7246,28.8163,29.8063,2.57143,2.56848,-0.631249,-4.69523,1.44416,1.62923,1.55063,41.1179,41.126,69.1817,61.9033,58.005,56.0034,58.0619,0,30.8357,0,0,0,0,0,0,0,0,0,30.8357,0,0,0,0,0,0,0,0,19,19,22,21,21,15,6,0,0,46.875,77.0625,91.125,119.25,91.125,50.625,0,0,149,543.813,3.64975,4.4517,24.931,13.161,13.3796,15,40,10,0,0,0,0,0,14,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,32,70,170,383,924,1605,13,26,0,102,10,452,27.3592,39.0969,31.4467,24.0317,13.9507,11.1393,9.78624,1.35573,13.7515,18.687,17.1015,14.4963,10.4167,7.75175,5.95461,3.51447,23.2193,37.631,41.7032,34.8622,26.4968,21.2794,16.2153,15.6792,29.724,40.3239,31.625,22.9325,17.5667,11.7732,7.73116,3.09933,-0.0776651,-0.0405489,-0.0946779,-0.129616,0.271331,-0.162867,0.0144191,0,-0.0437484,0.323346,0.16281,0.234667,0.331928,-0.0442915,1.26491,0,0.454066,0.351247,0.416816,0.477589,0.409534,0.617826,0.616487,0,0.363994,0.567583,0.420342,0.332673,0.162193,0.476336,0.258187,0,1.45957,0.679611,1.3439,0.674574,0.488165,1.07138,0.0044056,0,0.476026,0.82835,0.672267,0.687026,1.0479,0.676797,1.87822,0,0.90249,0.822573,0.831528,1.06172,1.47161,1.69021,1.73059,0,2.29293,1.465,1.91534,1.31799,0.561255,2.33589,0.188604,0,5,1.55556,1,0.775,0.326667,0.244898,0,0,0,0,0.416667,0.12963,0.0833333,0.0645833,0.0272222,0.0204082,0,0,0,0,0.741843,16.014,16.0038,8.0221,7.999,7.98993,7.17015,7.01909,6.99858,24.4464,24.4363,20.6944,20.5831,20.5727,20.4742,15.7438,15.5974,3.56244,3.50397,3.459,3.12462,2.96921,2.95658,2.83731,2.77425,1.03579,0.459,0.434402,0.414579,0.132893,-0.00230784,-0.0138461,-0.163686,16.6918,16.2647,9.00348,8.7193,8,7.74534,7.59899,6.90972,25.3704,24.8729,21.8363,20.8444,20.2453,19.8249,16.4593,15.525,5.60199,5.14283,4.81033,3.77657,3.4977,3.46,3.03159,2.89769,5.16446,4.17552,3.03518,1.99617,1.80095,1.73667,1.30371,0.903032,1,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,2,0,0,0,0,1,0,0,4,0,1,0,0,0,0,3,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,4.20945,0.25482,0.384615,-3.62666,"59-66-5","ACETAZOLEAMIDE","Acetazolamide","N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide","CC(=O)Nc1[n][n]c([s]1)S(N)(=O)=O",-2.356,1986,"N-(5-sulfamoyl-134-thiadiazol-2-yl)acetamide","N-(5-sulfamoyl-134-thiadiazol-2-yl)acetamide","<I>N</I>-(5-sulfamoyl-134-thiadiazol-2-yl)acetamide","N-(5-sulfamoyl-134-thiadiazol-2-yl)acetamide","N-(5-sulfamoyl-134-thiadiazol-2-yl)ethanamide","acetazolamide","InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(510)11/h1H3(H251011)(H679)","BZKPWHYZMXOIDC-UHFFFAOYSA-N","C4H6N4O3S2",222.3,"CC(=O)NC1=NN=C(S1)S(=O)(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/1986","Train"
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"Row96",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|",-6.237,969491,"(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","Train"
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1-one","InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-24-57-81618-2426-29H369H2/t16-18-19+20-21-/m1/s1","IOUVKUPGCMBWBT-QNDFHXLGSA-N","C21H24O10",436.4,"C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/6072","Train"
"Row99",0,0,0,0,3,0,0,0,0,0,0,12,6,9,0.36,0,12,31,24,0,0,0,0,19,2,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,328.482,6.98897,47,23,49,25,3,0,0,261.066,68.3159,1.45353,8,0.000272804,16.4135,1.89041,2.04139,37,105.001,98.2609,0.222716,30.8591,0.656576,44.8431,0.954109,45.498,0.968042,57.512,1.22366,34.7368,0.739082,120,250.024,246,17,433.444,48,4791,6680.56,4789,9161,21.9525,163.591,1130,4.4664,83.0198,51.8665,898.552,65.077,1870,25.9333,2.83589,2954,20980,16.3858,112.227,10969,887.318,887.501,1036.13,911.004,907.864,901.337,1017.1,1.73519,2.32037,2.32027,2.19369,2.27584,2.28158,2.27967,2.32996,1.81267,1.97488,10.0212,87.4913,42.8148,1.86151,16.397,11.0797,10.0896,7.95562,7.06106,5.86643,0.712912,0.443189,0.288275,0.172948,0.110329,0.0674302,15.0604,8.77044,7.46524,5.13421,4.20165,3.00538,0.654802,0.350818,0.213293,0.111613,0.0656507,0.0345446,16.1613,10.8076,9.66148,7.41587,6.46106,5.18987,1.05245,72.9951,3.38106,188.601,56.4323,16.5302,7.05785,3.61288,5.07251,377,180,7.82609,1.08129,17.3157,65,765,73,0.575414,0.32574,0.188257,0.109904,1,2,0.393353,2.40309,3.11844,7.78584,788.965,8798,4.08878,4.49135,1.87883,5.0874,2.97183,2.10249,34.969,0.259979,0.388242,0.777411,1.45353,68.3159,0.261681,4.10106,0.251417,2.29288,107.765,0.412791,3.26171,0.396599,4.17861,196.395,0.752281,1.37598,0.722773,4.42919,208.172,0.797393,1.1254,0.766115,4.85205,228.046,0.87352,0.702544,0.839257,4.8946,230.046,0.881181,0.65999,0.846617,2.49235,5.31812,80.7528,80.7702,94.3551,94.433,82.6134,82.3262,81.7065,1.16071,1.15961,-0.256414,-0.381147,0.592717,0.671549,0.63246,164.556,164.599,189.79,194.524,164.702,164.1,162.851,0,0,113.085,0,0,0,0,0,0,0,0,0,113.085,0,0,0,142.592,0,0,0,35,46,64,87,100,117,132,138,116,95,170.25,308.5,395.875,594.188,895.5,1266.28,1407.94,1278,14812,11.59,152.603,46.948,23.0281,23.2825,4,12,10,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,60,141,345,832,2056,3482,23,50,0,190,0,878,32.014,46.7657,53.2048,48.4209,46.3375,44.8322,37.5075,28.5225,31.7927,47.3189,56.8439,58.9606,59.8326,58.3692,51.9915,42.7426,49.5182,86.9412,106.266,129.293,119.962,135.902,116.877,108.075,48.2534,73.6606,87.4768,85.8868,82.8417,81.6127,72.8089,55.9864,0.437659,0.524769,0.361932,0.532614,0.288726,0.293858,-0.0586982,0.24781,0.258488,0.530068,0.261592,0.541296,0.329766,0.4078,0.56208,0.995897,0.43956,0.682877,0.49907,0.778158,0.602833,0.755522,0.771063,1.19588,0.675663,0.739231,0.794937,0.719831,0.70552,0.804997,0.739324,0.963621,0.490685,0.66059,0.726292,0.472833,0.301243,0.467064,0.243888,0.523383,0.541832,0.269067,0.478675,0.353164,0.590867,0.626996,0.884934,0.772092,0.711826,0.420925,0.73826,0.758926,1.00984,1.33938,1.52862,1.67778,1.19823,1.30306,1.90088,0.885578,1.15007,1.41747,1.568,1.55032,5,2.22222,1.625,1.59111,0.777778,0.64898,0.439236,0.230285,0.118125,0,0.227273,0.10101,0.0738636,0.0723232,0.0353535,0.0294991,0.0199653,0.0104675,0.00536932,0,0.575124,16.002,8.01108,7.03424,7.02946,6.30344,6.2965,6.17665,6.148,24.4342,20.8889,20.8766,20.76,20.7286,20.7278,20.7275,20.7262,3.48245,3.00174,2.99336,2.80027,2.76594,2.70381,2.6431,2.618,1.079,1.06782,1.06325,1.063,0.888843,0.622406,-0.0227364,-0.0302998,16.202,9.00244,8.7558,8.40358,8.32659,7.93773,7.50328,7.22474,24.9802,23.0416,22.9484,22.3729,21.903,21.833,21.8042,21.6368,5.36806,5.02678,4.66332,4.53368,4.3207,3.94951,3.90796,3.69474,4.37687,3.86809,3.47284,3.03343,2.80178,2.71773,2.60674,2.28529,4,2,1,0,0,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,1,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,4.9542,-0.815024,0.48,3.84447,"60-99-1","METHOTRIMEPRAZINE","Levomethotrimeprazine","(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine","CN(C)C[C@@H](C)CN1c2cc(ccc2Sc2ccccc12)OC",-4.215,72287,"(2R)-3-(2-methoxyphenothiazin-10-yl)-NN2-trimethyl-propan-1-amine","(2R)-3-(2-methoxy-10-phenothiazinyl)-NN2-trimethyl-1-propanamine","(2<I>R</I>)-3-(2-methoxyphenothiazin-10-yl)-<I>N</I><I>N</I>2-trimethylpropan-1-amine","(2R)-3-(2-methoxyphenothiazin-10-yl)-NN2-trimethylpropan-1-amine","(2R)-3-(2-methoxyphenothiazin-10-yl)-NN2-trimethyl-propan-1-amine","[(2R)-3-(2-methoxyphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-amine","InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-1114H12-13H21-4H3/t14-/m1/s1","VRQVVMDWGGWHTJ-CQSZACIVSA-N","C19H24N2OS",328.5,"CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/72287","Train"
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12H21-2H3/t15-16-17-18+20-21-/m0/s1","ZESRJSPZRDMNHY-YFWFAHHUSA-N","C21H30O3",330.5,"CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C","https://pubchem.ncbi.nlm.nih.gov/compound/6166","Train"
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DIACETATE","Triamcinolone diacetate","(11beta,16alpha)-9-fluoro-11,17-dihydroxy-3,20-dioxopregna-1,4-diene-16,21-diyl diacetate","C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]21F",-4.13,6216,"[2-[(8S9R10S11S13S14S16R17S)-16-acetoxy-9-fluoro-1117-dihydroxy-1013-dimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(8S9R10S11S13S14S16R17S)-16-acetyloxy-9-fluoro-1117-dihydroxy-1013-dimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>R</I>10<I>S</I>11<I>S</I>13<I>S</I>14<I>S</I>16<I>R</I>17<I>S</I>)-16-acetyloxy-9-fluoro-1117-dihydroxy-1013-dimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9R10S11S13S14S16R17S)-16-acetyloxy-9-fluoro-1117-dihydroxy-1013-dimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9R10S11S13S14S16R17S)-16-acetyloxy-9-fluoranyl-1013-dimethyl-1117-bis(oxidanyl)-3-oxidanylidene-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-[(8S9R10S11S13S14S16R17S)-16-acetoxy-9-fluoro-1117-dihydroxy-3-keto-1013-dimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(153)24(1726)19(30)11-23(1825)4/h7-917-19213032H5-610-12H21-4H3/t17-18-19-21+22-23-24-25+/m0/s1","XGMPVBXKDAHORN-RBWIMXSLSA-N","C25H31FO8",478.5,"CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/6216","Train"
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1,1-dioxide","NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O",-3.591,2315,"3-benzyl-11-dioxo-6-(trifluoromethyl)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","11-dioxo-3-(phenylmethyl)-6-(trifluoromethyl)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","3-benzyl-11-dioxo-6-(trifluoromethyl)-34-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>24-benzothiadiazine-7-sulfonamide","3-benzyl-11-dioxo-6-(trifluoromethyl)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","11-bis(oxidanylidene)-3-(phenylmethyl)-6-(trifluoromethyl)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","3-benzyl-11-diketo-6-(trifluoromethyl)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","InChI=1S/C15H14F3N3O4S2/c16-15(1718)10-7-11-13(8-12(10)26(1922)23)27(2425)21-14(20-11)6-9-4-2-1-3-5-9/h1-57-81420-21H6H2(H2192223)","HDWIHXWEUNVBIY-UHFFFAOYSA-N","C15H14F3N3O4S2",421.4,"C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2","https://pubchem.ncbi.nlm.nih.gov/compound/2315","Train"
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ACETONIDE","Triamcinolone acetonide","(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one","CC1(C)O[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)O1)C(=O)CO",-4.316,6436,"(1S2S4R8S9S11S12R13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-66913-tetramethyl-57-dioxapentacyclo[10.8.0.029.048.01318]icosa-1417-dien-16-one","(1S2S4R8S9S11S12R13S)-12-fluoro-11-hydroxy-8-(2-hydroxy-1-oxoethyl)-66913-tetramethyl-57-dioxapentacyclo[10.8.0.029.048.01318]eicosa-1417-dien-16-one","(1<I>S</I>2<I>S</I>4<I>R</I>8<I>S</I>9<I>S</I>11<I>S</I>12<I>R</I>13<I>S</I>)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-66913-tetramethyl-57-dioxapentacyclo[10.8.0.0<SUP>29</SUP>.0<SUP>48</SUP>.0<SUP>1318</SUP>]icosa-1417-dien-16-one","(1S2S4R8S9S11S12R13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-66913-tetramethyl-57-dioxapentacyclo[10.8.0.029.048.01318]icosa-1417-dien-16-one","(1S2S4R8S9S11S12R13S)-12-fluoranyl-66913-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-57-dioxapentacyclo[10.8.0.029.048.01318]icosa-1417-dien-16-one","(1S2S4R8S9S11S12R13S)-12-fluoro-8-glycoloyl-11-hydroxy-66913-tetramethyl-57-dioxapentacyclo[10.8.0.029.048.01318]eicosa-1417-dien-16-one","InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(133)23(1525)17(28)11-22(164)24(1931-20)18(29)12-26/h7-915-17192628H5-610-12H21-4H3/t15-16-17-19+21-22-23-24+/m0/s1","YNDXUCZADRHECN-JNQJZLCISA-N","C24H31FO6",434.5,"CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/6436","Train"
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","OROGSEYTTFOCAN-DNJOTXNNSA-N","C18H21NO3",299.4,"CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O","https://pubchem.ncbi.nlm.nih.gov/compound/5284371","Train"
"Row199",0,0,0,0,1,0,0,0,0,0,0,3,1,8,0.5,3,0,19,18,0,0,0,0,11,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226.279,6.65526,34,16,34,16,1,0,0,172.974,53.1064,1.56195,6,0.00982093,9.24648,1.58678,1.7823,29,62.1446,49.75,0.236584,20.9913,0.617391,33.3294,0.980277,33.9028,0.997142,42.504,1.25012,19.9154,0.585747,78,226,170,10,401,36,1546,2836,1334,4017,15.4957,171.423,398,3.31667,48.4274,32.5944,342,0,502.5,16.2972,1.9679,616,2172,19.0403,85.1698,936,361.875,361.924,389.988,360.279,359.806,357.711,425.104,2.90256,2.91017,2.90989,2.74055,2.91827,2.92238,2.9321,3.15309,2.35889,4.91162,26.6846,74.2525,43.5833,2.72396,12.3449,7.48444,6.53432,5.5984,4.9464,2.3244,0.771558,0.467777,0.284101,0.17495,0.130168,0.0683647,9.90959,5.62111,4.20932,3.34022,2.30832,0.973301,0.61935,0.351319,0.183014,0.104382,0.0607453,0.0286265,12.3449,7.48444,6.53432,5.5984,4.9464,2.3244,1.05396,47.4552,2.50205,104.697,38.8806,13.0149,4.85434,2.09141,3.94869,182,96,6,0.75,8.5,32,284,42,0.580249,0.384961,0.212859,0.0836402,1,2,0.5,2.02178,2.60739,6.74289,312.886,2683.67,3.07782,3.967,1.90564,4.26532,2.49751,1.91682,33.9863,0.543984,0.77052,1.78329,1.56195,53.1064,0.30702,3.52551,0.299831,2.72674,92.7091,0.535972,2.36073,0.523421,3.61572,122.935,0.710713,1.47174,0.69407,4.19733,142.709,0.825033,0.890137,0.805713,4.49144,152.709,0.882845,0.596019,0.862172,4.49144,152.709,0.882845,0.596019,0.862172,2.49285,1.79176,47.2756,47.282,50.9562,55.686,47.072,47.0102,46.7444,1.03571,1.03275,-0.548812,-4.95652,1.09853,1.17237,1.22848,95.449,95.4624,103.323,116.678,95.0688,94.8663,94.4145,0,0,46.6135,0,0,0,0,0,0,0,0,0,46.6135,0,0,0,0,0,0,0,23,32,38,34,32,16,12,4,2,46,66,61,72,38,35,12,8,225,403,1.79111,2.00703,30.8472,16.1541,16.377,0,8,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,39,94,234,574,1437,2410,16,32,0,124,0,608,19.2131,28.92,36.5839,38.9049,21.4635,14.6859,5.61103,2.03216,20.3217,30.6681,39.4995,42.2061,35.8201,23.866,13.1577,5.09862,35.3304,62.9747,87.4332,106.604,112.216,81.7227,53.4897,25.2547,23.121,34.9215,43.3933,44.7281,38.1236,25.838,13.6554,5.48547,-0.0193404,0.722621,0.099363,0.0668492,0.419927,-0.0478393,0.685419,0.0698935,0.475511,0.293816,0.355685,0.64272,0.575433,1.09629,0.511695,1.55969,0.694041,0.53933,0.595552,0.65603,0.808616,0.854135,0.731697,0.910486,0.784488,0.845387,0.873322,1.12034,0.971782,1.23091,1.0369,1.4833,0.104638,0.0766747,0.131856,0.0456583,0.103095,0.0467938,0.158649,0.0699557,0.162926,0.320225,0.601852,1.01222,0.993669,1.4581,1.10437,1.4212,0.412749,0.678917,0.976444,1.19928,1.50186,1.419,1.77363,0.939209,2.52165,0.820322,2.06756,1.49353,1.1786,1.59344,0.523752,0.641843,5,3.11111,2.5625,1.07556,0.548611,0.101224,0.0590278,0,0,0,0.333333,0.207407,0.170833,0.0717037,0.0365741,0.0067483,0.00393518,0,0,0,0.830535,8.02351,8.02071,8.00604,7.05687,7.00855,6.22917,6.15761,6.10863,20.8146,20.7394,20.6881,20.6562,20.592,20.5874,20.5787,20.5074,3.5063,3.50201,3.47318,3.0315,2.94683,2.69484,2.62602,2.57862,0.954,0.911906,0.853583,0.648936,0.414858,0.414461,-0.0073896,-0.04127,9.27522,8.86724,8.68567,8,7.70658,7.45045,7.25268,7,22.9027,22.1751,21.5795,21.5129,21.1818,21.0591,20.5795,20.0192,5.36007,4.72634,4.62223,4.25742,3.82941,3.47,3.33344,3.09471,3.69021,2.96183,2.69485,2.6178,2.17156,2.064,1.81746,1.12166,3,3,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,3,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,2,1,7,2,0,0,0,0,0,0,2,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,4.24793,-0.161864,0,1.16266,"76-74-4","PENTOBARBITAL","Pentobarbital","5-ethyl-2-hydroxy-5-(pentan-2-yl)pyrimidine-4,6(1H,5H)-dione","CCC1(C(C)CCC)C(=O)NC(O)=NC1=O",-2.523,4737,"5-ethyl-5-(1-methylbutyl)hexahydropyrimidine-246-trione","5-ethyl-5-pentan-2-yl-13-diazinane-246-trione","5-ethyl-5-pentan-2-yl-13-diazinane-246-trione","5-ethyl-5-pentan-2-yl-13-diazinane-246-trione","5-ethyl-5-pentan-2-yl-13-diazinane-246-trione","5-ethyl-5-(1-methylbutyl)barbituric acid","InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H4-6H21-3H3(H21213141516)","WEXRUCMBJFQVBZ-UHFFFAOYSA-N","C11H18N2O3",226.27,"CCCC(C)C1(C(=O)NC(=O)NC1=O)CC","https://pubchem.ncbi.nlm.nih.gov/compound/4737","Train"
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"Row202",0,0,0,3,2,0,0,0,0,0,0,4,18,5,0.172414,4,0,33,22,0,0,0,0,19,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,346.385,7.3699,47,25,51,29,5,0,0,261.066,66.7378,1.41995,15,0.000118127,18.0875,1.80723,2.06164,59,114.834,101.04,0.195292,31.0266,0.660141,46.4745,0.988819,47.3279,1.00698,59.056,1.25651,32.1353,0.683731,162,370,512,34,838,56,5633,9599,5877,16713,22.9376,964.228,1263,4.21,103.588,65.4769,870.284,112.193,2032,32.7385,1.25864,3734,26216,12.4279,107.84,23586,1163.25,1163.41,1243.2,1161.36,1155.41,1155.5,1468.23,1.54547,2.62568,2.62552,2.53942,2.62755,2.6334,2.63332,2.81386,2.55904,5.47648,53.3105,94.0792,65.8333,2.63333,17.9912,11.6171,12.652,11.5124,9.3544,7.89774,0.719648,0.400591,0.243307,0.143905,0.0820561,0.0496713,14.066,8.86088,8.93641,7.77481,6.05548,4.69189,0.562641,0.305548,0.171854,0.0971852,0.0531182,0.0295088,17.9912,11.6171,12.652,11.5124,9.3544,7.89774,0.916643,73.274,3.3282,257.221,59.8157,15.8934,4.14851,1.56596,2.63736,438,199,7.96,1.1776,16.288,65,901,71,0.643472,0.403779,0.201625,0.113915,1,2,0.371508,2.2645,3.05915,8.01575,917.745,10123.9,3.92386,4.61334,1.95741,4.93271,2.88853,2.13829,26.3789,0.199457,0.290541,0.632275,1.41995,66.7378,0.255636,4.13464,0.245609,2.93809,138.09,0.528949,2.6165,0.508201,4.61279,216.801,0.830446,0.941801,0.797872,5.1981,244.311,0.935821,0.356487,0.899114,5.24065,246.311,0.943482,0.313934,0.906474,5.24065,246.311,0.943482,0.313934,0.906474,2.80303,8.02878,96.1844,96.1978,103.099,123.402,96.0231,95.5172,95.5248,1.5,1.49563,-0.710527,-7.88617,1.55233,1.71676,1.71429,204.257,204.286,220.181,276.251,203.908,202.825,202.841,0,84.1889,73.3943,0,0,0,0,0,0,0,0,84.1889,73.3943,0,154.265,114.859,0,0,0,0,52,80,114,159,205,240,265,295,300,96,141,209,282,346,387,450,494,2675,4349,1.62579,18.8751,50.8701,25.0162,25.3268,0,0,0,0,0,0,0,0,85,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,81,217,609,1676,4717,7354,25,58,0,266,30,1486,33.2542,60.9742,78.1509,75.8464,67.969,52.3172,22.5677,8.84271,34.4405,62.5576,88.1622,92.9422,78.5818,58.7422,34.7049,14.2147,53.5051,103.515,167.922,222.766,205.579,164.851,124.692,55.5925,37.7895,67.39,95.4842,100.057,83.7129,61.8946,36.226,15.3316,0.670154,0.640202,0.583273,0.542945,0.349215,0.304299,0.429343,0.369648,0.201434,0.508963,0.619837,0.553507,0.324031,0.624686,0.768907,0.449728,0.639922,0.793656,0.814767,0.673145,0.52858,0.657557,0.789896,0.6141,0.732767,0.833274,0.895325,0.92474,0.965207,1.04824,1.00482,1.0261,0.121054,0.0890581,0.113347,0.111834,0.185484,0.120099,0.141175,0.206862,0.384605,0.384811,0.601872,0.454232,0.518643,0.592658,0.464458,0.788937,0.918339,0.716744,0.90591,0.599353,0.920642,0.799154,0.690841,1.39704,0.720679,0.536606,0.741429,0.904836,1.19728,1.17569,1.02194,1.23484,10,6.70833,5.26148,2.45744,1.62888,0.847235,1.06806,0.552653,0.0902778,0.04,0.416667,0.279514,0.219228,0.102393,0.0678702,0.0353015,0.0445023,0.0230272,0.00376157,0.00166667,1.19393,8.03141,8.02648,8.00691,8.00496,8.00295,7.99911,6.2959,6.26043,20.8784,20.842,20.7915,20.7707,20.7293,20.6998,20.6748,20.6439,3.51842,3.51275,3.47358,3.47116,3.46707,3.45914,2.76304,2.7284,0.850602,0.835786,0.650867,0.633266,0.631288,0.627362,0.412425,0.410991,9.34409,9.1152,8.83505,8.62511,8.5032,8.13382,8,7.81062,23.3274,22.9715,22.4641,22.342,22.057,21.7428,21.6289,21.3317,5.45413,5.12365,4.93974,4.61099,4.51354,4.16297,4.01145,3.84574,3.96039,3.67703,3.25546,3.09651,2.90476,2.55603,2.46549,2.20396,1,0,0,0,4,4,4,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,1,4,3,2,0,0,0,1,0,0,2,0,0,0,1,2,1,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,3,3,4,1,0,0,2,1,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,0.971962,0,2.43544,"77-06-5","GIBBERELLIC ACID","Gibberellic acid","(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid","C[C@]12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@](O)(CC[C@H]4[C@@]3(C=C[C@@H]1O)OC2=O)C(=C)C5",-1.841,6466,"(1R2R5S8S9S10R11S12S)-512-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.158.0110.028]heptadec-13-ene-9-carboxylic acid","(1R2R5S8S9S10R11S12S)-512-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.158.0110.028]heptadec-13-ene-9-carboxylic acid","(1<I>R</I>2<I>R</I>5<I>S</I>8<I>S</I>9<I>S</I>10<I>R</I>11<I>S</I>12<I>S</I>)-512-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1<SUP>58</SUP>.0<SUP>110</SUP>.0<SUP>28</SUP>]heptadec-13-ene-9-carboxylic acid","(1R2R5S8S9S10R11S12S)-512-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.158.0110.028]heptadec-13-ene-9-carboxylic acid","(1R2R5S8S9S10R11S12S)-11-methyl-6-methylidene-512-bis(oxidanyl)-16-oxidanylidene-15-oxapentacyclo[9.3.2.158.0110.028]heptadec-13-ene-9-carboxylic acid","(1R2R5S8S9S10R11S12S)-512-dihydroxy-16-keto-11-methyl-6-methylene-15-oxapentacyclo[9.3.2.158.0110.028]heptadec-13-ene-9-carboxylic acid","InChI=1S/C19H22O6/c1-9-7-17-8-18(924)5-3-10(17)19-6-4-11(20)16(215(23)25-19)13(19)12(17)14(21)22/h4610-132024H1357-8H22H3(H2122)/t10-11+12-13-16-17+18+19-/m1/s1","IXORZMNAPKEEDV-OBDJNFEBSA-N","C19H22O6",346.4,"CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/6466","Train"
"Row203",0,0,0,1,3,0,0,0,0,0,0,19,5,4,0.148148,1,18,37,14,0,0,0,0,20,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,318.334,8.3772,38,24,41,27,4,0,0,199.421,51.6797,1.35999,9,0.000118127,18.0875,1.98621,2.12473,44,109.25,97,0.199933,27.7833,0.731139,37.4824,0.986378,38.3806,1.01001,47.488,1.24968,33.062,0.870053,134,358,312,22,716,52,5143,9144,5364,16536,22.4133,52.7257,1164,4.21739,92.8647,57.9729,847.023,86.6547,1813.5,28.9865,1.93452,2492,14092,14.4099,136.305,9294,895.875,895.976,946.901,894.667,890.871,890.929,1087.95,1.63998,2.68458,2.68445,2.6154,2.68608,2.69077,2.6907,2.82784,2.35211,5.44066,30.0068,116.628,59.4167,2.47569,16.7338,11.609,10.7622,9.46805,8.23561,7.29465,0.697243,0.429964,0.269054,0.163242,0.0992242,0.0645544,12.6391,7.52967,5.71004,4.31973,3.20492,2.32557,0.52663,0.278877,0.142751,0.074478,0.0386135,0.0205803,16.7338,11.609,10.7622,9.46805,8.23561,7.29465,0.83663,72.148,3.41873,217.884,39.0195,14.7904,5.39224,2.20752,3.32306,394,181,7.54167,1.04167,17.1667,61,864,80,0.591347,0.359398,0.208177,0.127732,1,2,0.38208,2.33255,3.00968,7.92564,830.672,9225.44,3.40311,4.55252,1.62581,5.57043,2.86693,2.12866,30.886,0.237991,0.347298,0.74814,1.35999,51.6797,0.259148,3.88793,0.239755,2.36133,89.7307,0.449955,2.88659,0.416283,3.234,122.892,0.616243,2.01393,0.570126,3.89241,147.911,0.741704,1.35552,0.686198,4.14266,157.421,0.789391,1.10526,0.730316,4.1953,159.421,0.79942,1.05263,0.739595,2.60682,6.95081,77.1864,77.1952,81.8194,96.0199,77.0808,76.7502,76.7552,1,0.997087,-0.473684,-5.02441,1.03488,1.14451,1.14286,153.373,153.393,164.112,197.917,153.127,152.356,152.368,0,36.1629,166.983,0,0,0,0,0,0,0,0,36.1629,166.983,0,0,80.5779,0,0,0,0,40,58,83,113,127,145,156,147,124,131.25,242.625,444.938,572.625,885.094,1311.19,1741.5,2099.67,1256,14819.1,11.7986,152.93,49.6693,24.0439,24.3095,0,0,0,0,0,0,0,0,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,67,165,419,1063,2735,4500,24,54,0,214,10,1050,29.8908,45.9447,51.6663,52.1379,50.3029,45.1842,32.3208,20.1704,30.2974,46.0888,54.1224,56.5386,57.6266,53.2763,39.3324,22.3727,42.8469,68.8853,92.3709,103.764,102.369,103.31,93.4423,64.3015,45.6755,67.462,76.9369,80.6598,84.6338,76.2542,52.9767,27.801,0.715182,0.570905,0.483727,0.548445,0.724098,0.640136,0.199893,-0.0365451,0.362399,0.419496,0.438649,0.358216,0.738681,0.75373,0.748174,1.41767,0.801677,0.725341,0.648393,0.702443,1.00625,0.953734,0.825027,0.701021,0.750642,0.828645,0.855994,0.841619,0.839919,0.950315,1.02047,1.46339,0.117228,0.118642,0.119092,0.117132,0.0932918,0.117177,0.288073,0.297307,0.188172,0.252235,0.449642,0.475726,0.272556,0.249121,0.235583,0.300484,0.632865,0.573749,0.620708,0.771281,0.43673,0.566666,0.857942,0.4913,0.44569,0.602071,0.748457,0.748546,0.548099,0.638424,1.20184,1.36175,5.5,4,2.73611,1.62444,0.938056,0.65297,0.595522,0.123457,0.0825,0,0.23913,0.173913,0.118961,0.070628,0.040785,0.02839,0.0258922,0.00536769,0.00358696,0,0.706655,8.02904,8.00711,8.00499,8.00295,6.33718,6.29998,6.29586,6.19376,20.9191,20.8805,20.8768,20.7764,20.7467,20.7282,20.7277,20.7275,3.5158,3.47402,3.47141,3.46708,2.80464,2.76899,2.7643,2.66093,1.12021,1.08727,1.08132,0.979249,0.646878,0.645333,0.628629,0.4121,9.35214,8.84643,8.80066,8.54622,8.3829,8.07865,8.04541,7.38654,23.3769,23.0916,23.05,22.3651,22.0852,21.8512,21.8165,21.8042,5.48223,5.09796,5.05506,4.68937,4.52549,4.14348,3.8859,3.69474,4.20192,3.92346,3.8901,3.251,3.06439,2.76641,2.64548,2.60674,0,0,0,0,0,0,1,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,12,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,2,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,0.219089,0.666667,3.89923,"77-09-8","PHENOLPHTHALEIN","Phenolphthalein","3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one","Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1",-2.901,4764,"33-bis(4-hydroxyphenyl)isobenzofuran-1-one","33-bis(4-hydroxyphenyl)-1-isobenzofuranone","33-bis(4-hydroxyphenyl)-2-benzofuran-1-one","33-bis(4-hydroxyphenyl)-2-benzofuran-1-one","33-bis(4-hydroxyphenyl)-2-benzofuran-1-one","phenolphthalein","InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-1221-22H","KJFMBFZCATUALV-UHFFFAOYSA-N","C20H14O4",318.3,"C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O","https://pubchem.ncbi.nlm.nih.gov/compound/4764","Train"
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"Row242",0,0,0,0,1,0,0,0,0,0,0,0,1,6,0.5,0,0,12,20,0,0,0,0,10,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172.271,5.38346,32,12,32,12,1,0,0,160,38.3422,1.19819,5,0.0360844,6.64379,1.53191,1.73959,15,41.3826,32,0.285074,18.464,0.577,30.5176,0.953676,30.7692,0.961538,39.344,1.2295,18.5038,0.578242,62,110,128,10,208,26,776,1136,654,1350,11.8487,50.7149,192,2.90909,30.75,22.3524,151.5,0,225,11.1762,1.88946,300,936,11.9381,46.3714,472,186.75,186.765,194.487,186.567,185.991,186,214.708,2.46886,2.87026,2.87014,2.80284,2.87173,2.8763,2.87623,2.99248,1.82292,3.73098,14.8146,34.2984,27.8333,2.31944,9.40578,5.31228,6.30451,3.5639,2.2653,1.66501,0.783815,0.44269,0.331816,0.197994,0.12585,0.0756823,8.3002,4.75949,4.92488,3.06183,1.94615,1.3926,0.691684,0.396624,0.259204,0.170102,0.108119,0.0632999,9.40578,5.31228,6.30451,3.5639,2.2653,1.66501,1.18987,32.8737,2.18783,66.1627,26.2647,10.006,3.00312,2.7346,2.50409,110,58,4.83333,1.02778,5.66667,24,96,16,0.63125,0.29476,0.103645,0.0633369,1,2,0.597494,1.88792,2.4386,5.85356,160.948,1123.88,2.45915,3.56021,1.78416,3.38684,2.33189,1.71955,21.9516,0.521754,0.751759,1.60378,1.19819,38.3422,0.239638,3.80181,0.239638,2.06833,66.1865,0.413665,2.93167,0.413665,2.89737,92.7158,0.579474,2.10263,0.579474,3.14737,100.716,0.629474,1.85263,0.629474,3.20987,102.716,0.641974,1.79013,0.641974,3.35846,107.471,0.671692,1.64154,0.671692,2.35829,1.79176,32.0233,32.0261,33.4724,37.5028,31.9898,31.8848,31.8864,0.5,0.498544,-0.236842,-2.16265,0.517442,0.572254,0.571429,63.5467,63.5537,67.1817,77.1683,63.4622,63.1973,63.2013,0,0,32.9048,0,0,0,0,0,0,0,0,0,32.9048,0,0,0,0,0,0,0,19,18,18,22,24,6,0,0,0,18,18,22,24,6,0,0,0,131,131,1,0,22.9343,12.1678,12.4348,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,31,68,169,380,935,1607,12,24,0,100,0,480,14.3982,23.6014,22.3416,15.208,8.85513,8.91896,2.48848,0.1972,18.2634,29.4485,37.1528,33.2429,21.6158,12.4828,8.04128,3.46377,32.2558,60.8319,94.0715,110.994,83.0843,46.4407,28.4391,24.49,18.231,29.3388,37.1098,33.7095,22.019,12.4638,7.9321,3.6851,1.01932,0.860189,0.912609,0.841468,0.770327,0.46644,0,0,0.256545,0.778728,0.924581,0.948459,0.00969659,1.36813,0,0,0.601003,0.852918,0.980401,0.965886,0.420567,1.03772,0,0,0.797417,0.980409,0.978548,0.993107,0.835887,1.32259,0,0,0.114308,0.0605621,0.0528451,0.0725276,0.239954,0.0308908,0,0,0.465528,0.45502,0.275047,0.248078,0.794456,0.57967,0,0,1.11445,0.606237,0.345468,0.312031,1.97553,0.392381,0,0,0.204771,0.387986,0.327633,0.409541,0.49145,0.614312,0,0,5.5,2.22222,0.9375,0.613333,0.520833,0,0,0,0,0,0.5,0.20202,0.0852273,0.0557576,0.0473485,0,0,0,0,0,0.890354,8.00724,8.00497,6.2312,6.1761,6.10404,6.098,5.999,5.999,20.8134,20.7598,20.6854,20.6775,20.5785,20.5785,20.4795,20.4732,3.4739,3.47125,2.69858,2.64222,2.5724,2.568,2.469,2.469,1.063,1.063,0.966216,0.964,0.905467,0.851855,0.630794,0.62978,8.74811,8.65544,7.83183,7.21076,7,6.79962,6,6,22.8476,22.378,21.6157,21.5795,20.5795,20.5795,19.6302,19.5795,4.92104,4.6657,3.90083,3.47,3.17714,3.01476,2.47,2.47,3.40324,3.02112,2.22041,2.064,1.32117,1.064,1.064,0.995382,3,0,0,1,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,3,4,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,6,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.522664,0,1.62166,"80-53-5","Terpin","Terpin","4-(2-hydroxypropan-2-yl)-1-methylcyclohexanol","CC(C)(O)C1CCC(C)(O)CC1",-1.634,6651,"4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol","4-(2-hydroxypropan-2-yl)-1-methyl-1-cyclohexanol","4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol","4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol","1-methyl-4-(2-oxidanylpropan-2-yl)cyclohexan-1-ol","4-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclohexanol","InChI=1S/C10H20O2/c1-9(211)8-4-6-10(312)7-5-8/h811-12H4-7H21-3H3","RBNWAMSGVWEHFP-UHFFFAOYSA-N","C10H20O2",172.26,"CC1(CCC(CC1)C(C)(C)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/6651","Train"
"Row243",0,0,0,0,2,0,0,0,0,0,0,9,2,3,0.166667,3,6,24,12,0,0,0,0,11,1,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,273.741,9.43935,29,17,30,18,2,0,1,140.881,55.0533,1.89839,7,0.00400938,11.0382,1.71429,1.91422,28,68.1879,56.2353,0.238489,20.4009,0.70348,29.0745,1.00257,29.4494,1.0155,36.392,1.2549,24.4229,0.84217,90,236.049,194,14,477.716,37.8333,2006,3399.6,1906,5173.56,16.5398,111.337,478,3.51471,53.7167,36.1627,361.667,17.9557,645.5,18.0813,2.19073,920,4180,13.1332,76.7951,2212,325.337,325.138,410.02,375.329,369.963,375.969,364.083,2.09471,3.27131,3.27163,2.89675,3.03631,3.06794,3.02925,3.55951,5.20771,5.18761,30.002,85.9326,44.0031,2.58842,12.6294,7.91552,7.90939,6.17879,4.80721,3.90667,0.742905,0.439751,0.29294,0.181729,0.111796,0.0751283,10.8316,7.23682,6.64246,5.13477,3.92716,2.74252,0.637151,0.402045,0.246017,0.151023,0.0913293,0.0527407,12.1294,7.17566,6.77992,5.25646,3.88042,3.06263,1.20614,61.0791,2.72884,120.306,46.3675,12.4315,4.33414,2.31816,3.16939,222,109,6.41176,0.975779,8.57439,38,310,45,0.608123,0.351645,0.17669,0.100831,1,2,0.480878,2.14514,2.76025,6.9011,375.393,3298.73,3.33718,4.06092,2.09486,4.72548,2.65701,1.94118,28.1688,0.37542,0.545974,1.16839,1.89839,55.0533,0.390777,2.95959,0.367198,2.7018,78.3521,0.556156,2.15618,0.522599,4.07333,118.127,0.838482,0.784651,0.787889,4.21126,122.127,0.866875,0.64672,0.814569,4.21126,122.127,0.866875,0.64672,0.814569,4.21126,122.127,0.866875,0.64672,0.814569,2.46946,3.58352,39.7492,39.7203,49.6897,44.7359,45.3683,44.726,45.4742,2.16492,2.17689,-0.367911,-4.1441,1.14201,1.33376,1.13483,79.1364,79.069,100.054,95.081,89.6232,88.1183,89.8891,0,0,86.4004,0,0,0,0,0,0,0,0,0,86.4004,0,0,0,0,0,0,0,27,34,43,52,45,44,38,26,22,64.25,101.875,167.563,157.375,203.5,220.313,144,131.625,390,1498.06,3.84119,12.4939,33.7658,17.0806,17.3604,0,6,0,0,0,6,0,0,10,4,0,0,22,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,45,106,264,634,1578,2662,17,36,0,144,0,696,30.24,42.0331,46.6845,40.1178,30.1885,24.5271,20.2958,8.31795,21.3713,32.8114,38.973,36.1974,30.1546,21.5902,12.6505,4.98724,31.6811,57.9483,79.4772,81.5395,74.1953,57.2801,35.2575,14.7667,35.3265,53.6848,62.3462,54.0713,39.7436,32.5433,18.0419,8.53187,-0.0121715,0.105252,0.289433,0.0374557,0.0848878,0.288875,-0.0371772,-0.245408,0.27064,0.358631,0.464722,0.629815,0.66154,0.312143,0.188845,0.288714,0.595646,0.587543,0.615517,0.663393,0.705109,0.542985,0.492609,0.506135,0.456405,0.359045,0.390266,0.362106,0.30702,0.882112,1.13825,1.64642,0.928871,0.735977,0.837675,0.639498,0.481676,0.456384,2.94833,3.92457,0.477215,0.643522,0.73981,0.769368,0.484679,0.570627,0.660403,0.54974,0.809715,0.930365,1.04587,0.975528,0.557768,0.945128,1.29561,0.87944,2.45965,1.33153,1.31554,1.49089,0.821419,1.07816,1.79599,2.65915,5,3.11111,2.0625,1.49778,0.444444,0.422857,0.105903,0.0204082,0,0,0.3125,0.194444,0.128906,0.0936111,0.0277778,0.0264286,0.00661892,0.00127551,0,0,0.791563,17.0011,16.013,8.02209,7.999,7.98993,7.03097,6.30899,6.16613,24.4433,22.4559,20.888,20.7448,20.7275,20.7232,20.5852,20.5804,3.56132,3.50391,3.459,3.29587,2.99144,2.77582,2.66951,2.62447,1.10417,1.0753,1.01801,0.952728,0.459,0.434081,0.414644,-0.0268691,17.0924,16.6527,9.04047,8.53634,8.01502,8,7.58064,7.32123,25.264,23.3513,22.7145,22.0745,21.8042,21.6941,20.9828,20.6294,5.53373,5.07258,4.93765,4.30224,3.86327,3.69474,3.46726,3.46,5.13573,3.99773,3.20149,3.10107,2.60674,2.18648,1.88244,1.61672,1,0,0,0,2,1,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,3,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,4.58496,-0.634263,0.333333,1.15258,"80-77-3","Chlormezanone","Chlormezanone","2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide","CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O",-2.039,2717,"2-(4-chlorophenyl)-3-methyl-11-dioxo-13-thiazinan-4-one","2-(4-chlorophenyl)-3-methyl-11-dioxo-13-thiazinan-4-one","2-(4-chlorophenyl)-3-methyl-11-dioxo-13-thiazinan-4-one","2-(4-chlorophenyl)-3-methyl-11-dioxo-13-thiazinan-4-one","2-(4-chlorophenyl)-3-methyl-11-bis(oxidanylidene)-13-thiazinan-4-one","2-(4-chlorophenyl)-11-diketo-3-methyl-13-thiazinan-4-one","InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(1516)11(13)8-2-4-9(12)5-3-8/h2-511H6-7H21H3","WEQAYVWKMWHEJO-UHFFFAOYSA-N","C11H12ClNO3S",273.74,"CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/2717","Train"
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"Row245",0,0,0,1,3,0,0,0,0,0,0,1,10,11,0.34375,1,0,33,40,0,0,0,0,24,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,408.586,5.92153,69,29,72,32,4,0,0,421.488,86.9623,1.26032,14,0.0000454673,19.997,1.77551,1.99282,60,142.785,141.034,0.203474,41.6428,0.603519,66.2667,0.960386,67.0041,0.971073,85.144,1.23397,41.7387,0.604909,166,304,420,28,600,63,8716,12931,8871,19316,26.6297,4262.26,2045,5.03695,122.346,73.0422,1538.06,131.51,3923.5,36.5211,2.96512,5899,49713,19.2875,158.658,30775,2000.13,2000.22,2045.62,1999.05,1995.66,1995.71,2173.98,1.59881,1.83053,1.83046,1.79659,1.83126,1.83357,1.83353,1.90057,2.41485,5.46989,45.6273,316.166,66.6667,2.29885,21.1375,13.5851,13.7207,11.8271,9.95733,8.87936,0.728878,0.424534,0.269034,0.159826,0.0948317,0.0604038,18.2572,11.846,11.4354,10.3342,8.68403,7.14404,0.629559,0.370187,0.224223,0.139652,0.082705,0.0485989,21.1375,13.5851,13.7207,11.8271,9.95733,8.87936,1.11056,84.3973,3.66051,286.306,66.313,21.7402,7.5832,3.31573,5.68484,637,298,10.2759,1.75268,26.5232,101,1161,117,0.615011,0.371528,0.199579,0.119925,1,2,0.335033,2.91527,3.41707,8.43279,1387.33,17245.1,4.65108,4.82013,1.88712,4.83134,3.25871,2.2056,41.7315,0.216368,0.325693,0.639785,1.26032,86.9623,0.206322,4.8482,0.203612,2.25445,155.557,0.369067,3.85407,0.364219,3.89299,268.616,0.637304,2.21554,0.628933,5.01361,345.939,0.820757,1.09491,0.809977,5.48505,378.469,0.897934,0.623472,0.88614,5.61193,387.224,0.918706,0.496589,0.906639,2.65531,6.89264,143.887,143.894,147.551,158.468,143.801,143.534,143.538,1.25,1.24636,-0.592106,-6.10574,1.2936,1.43064,1.42857,286.523,286.541,295.693,323.041,286.309,285.637,285.647,0,36.7313,126.295,0,0,0,0,0,0,0,0,36.7313,126.295,0,0,65.831,155.007,0,0,0,51,74,105,147,176,209,247,273,271,75,106,149,178,213,252,279,281,3046,3228,1.05975,2.05214,58.8408,29.0158,29.2533,0,0,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,83,208,543,1402,3681,5978,29,64,0,268,10,1372,37.1285,61.0191,75.6678,78.6029,74.2272,61.2214,48.729,38.5586,44.2415,76.8857,108.136,125.028,120.956,101.589,80.4652,61.8316,72.9123,143.114,232.647,306.924,343.018,312.588,246.306,196.7,44.5089,77.226,108.574,126.166,122.087,102.298,81.1438,61.7458,0.938467,0.922377,0.9158,0.869425,0.711015,0.797633,0.644818,0.700148,0.491571,0.620073,0.861153,0.816447,0.837065,0.810218,0.77269,0.867599,0.766721,0.829427,0.98817,0.950325,0.854932,0.866891,0.811109,0.861387,0.82985,0.887075,0.915771,0.93026,1.0061,0.999795,1.0022,1.06497,0.0711768,0.0543217,0.0560449,0.081111,0.0815578,0.0778363,0.0956231,0.0692369,0.265584,0.342578,0.258422,0.279959,0.464895,0.351656,0.468254,0.304614,0.625788,0.651959,0.467198,0.556461,0.616884,0.565824,0.638708,0.452684,0.44529,0.233589,0.252031,0.334059,0.536565,0.488115,0.802279,0.519251,9,6,3.875,3.70778,1.75722,1.10698,0.665001,0.333829,0.217191,0.144475,0.321429,0.214286,0.138393,0.132421,0.0627579,0.0395351,0.02375,0.0119225,0.00775683,0.00515982,0.95741,8.02901,8.00806,8.00495,8.00495,7.99911,6.27839,6.23594,6.19121,20.8592,20.8159,20.7722,20.7417,20.7345,20.7112,20.7062,20.6888,3.51548,3.47484,3.4711,3.47109,3.45913,2.7471,2.70553,2.66014,0.864508,0.835365,0.812132,0.6509,0.633268,0.632057,0.6318,0.411605,9.09843,8.80932,8.64805,8.57797,8.26383,8.23464,8,7.7938,23.2072,22.9531,22.5066,22.2549,22.1739,21.9352,21.8938,21.7158,5.15384,4.97098,4.88676,4.5549,4.41089,4.27037,4.09236,3.83866,3.71386,3.45668,3.19813,2.95912,2.78212,2.67392,2.47189,2.33283,3,2,1,0,7,8,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,5,3,9,6,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,12,4,5,1,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,1.56653,0,3.27921,"81-25-4","CHOLIC ACID","Cholic acid","(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O",-3.368,221493,"(4R)-4-[(3R5S7R8R9S10S12S13R14S17R)-3712-trihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7R8R9S10S12S13R14S17R)-3712-trihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4<I>R</I>)-4-[(3<I>R</I>5<I>S</I>7<I>R</I>8<I>R</I>9<I>S</I>10<I>S</I>12<I>S</I>13<I>R</I>14<I>S</I>17<I>R</I>)-3712-trihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7R8R9S10S12S13R14S17R)-3712-trihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7R8R9S10S12S13R14S17R)-1013-dimethyl-3712-tris(oxidanyl)-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7R8R9S10S12S13R14S17R)-3712-trihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(1617)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-202225-27H4-12H21-3H3(H2829)/t13-14+15-16-17+18+19-20+22+23+24-/m1/s1","BHQCQFFYRZLCQQ-OELDTZBJSA-N","C24H40O5",408.6,"CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/221493","Train"
"Row246",0,0,0,0,3,0,0,0,0,0,0,19,3,7,0.269231,1,18,36,16,0,0,0,0,20,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,320.35,8.00874,40,24,42,26,3,0,0,212.877,54.4386,1.36096,8,0.000192901,17.1067,1.89474,2.03965,38,110.842,103.5,0.213061,28.4867,0.712168,39.2941,0.982353,40.1619,1.00405,49.888,1.2472,33.7876,0.84469,124,340,244,17,604,52,5276,9654,5320,17404,22.7128,125.284,1242,4.5,88.6329,54.5777,984,68.4118,2039.5,27.2889,2.3092,2178,11291,20.9857,166.425,5688,972.875,972.932,1001.8,972.19,970.039,970.071,1085.07,1.77305,2.35345,2.35338,2.3142,2.3543,2.35697,2.35693,2.44007,2.65911,4.61707,30.3938,146.707,62,2.58333,17.1041,11.5586,10.4734,8.43524,6.91943,6.02216,0.71267,0.44456,0.290929,0.179473,0.111604,0.073441,12.7554,7.46105,5.50848,3.95505,2.82861,2.04982,0.531477,0.286964,0.153013,0.0841499,0.0456227,0.0249978,17.1041,11.5586,10.4734,8.43524,6.91943,6.02216,0.860891,71.6607,3.44287,199.96,37.527,16.0918,6.76893,3.44236,4.5385,390,186,7.75,1.04167,17.1667,66,900,80,0.580258,0.334344,0.183724,0.11264,1,2,0.38208,2.35472,3.08237,7.92444,850.733,9842.15,3.18456,4.55498,1.56363,5.58881,2.92767,2.12745,35.719,0.252273,0.374582,0.765411,1.36096,54.4386,0.255728,3.96096,0.238747,2.31476,92.5906,0.434949,3.00716,0.406068,3.33982,133.593,0.627559,1.98211,0.585889,4.03418,161.367,0.75803,1.28774,0.707697,4.18169,167.267,0.785747,1.14024,0.733573,4.32193,172.877,0.812098,1,0.758174,2.44598,5.37528,83.6679,83.6737,86.6664,95.6442,83.5981,83.3793,83.3826,1,0.997087,-0.473684,-5.02441,1.03488,1.14451,1.14286,166.336,166.35,173.806,196.313,166.161,165.614,165.622,0,0,197.8,0,0,0,0,0,0,0,0,0,197.8,0,0,0,0,0,0,0,36,47,62,82,84,93,96,92,76,116.25,206.625,370.688,432,650.531,954.281,1290.94,1583.3,826,10318.7,12.4924,107.035,48.8033,24.0683,24.2772,0,0,0,0,0,0,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,62,145,350,838,2037,3482,24,52,0,196,0,898,28.7545,41.2842,44.7053,45.0413,48.9644,49.1318,40.565,25.7042,30.1858,44.3513,52.2619,54.2063,57.9783,58.4122,47.8792,28.8492,43.6913,67.4238,92.2234,102.401,106.341,111.983,113.771,84.6314,45.6407,65.6162,74.6423,77.7436,85.5542,84.0836,63.7124,34.6285,0.789481,0.715315,0.632009,0.727656,0.815992,0.595147,0.175854,-0.317582,0.320828,0.58894,0.598307,0.464259,0.723705,0.718442,0.820955,0.827759,0.842853,0.894493,0.888834,0.828831,1.02371,0.944106,0.733371,0.60159,0.753841,0.84195,0.825768,0.818973,0.826351,0.900549,1.04751,1.18394,0.104415,0.0869595,0.0995167,0.0988431,0.092521,0.136896,0.22069,0.401863,0.203555,0.195698,0.225231,0.312467,0.152316,0.248863,0.35583,0.197182,0.771223,0.518135,0.504809,0.672707,0.379012,0.524611,0.527084,0.733147,0.419936,0.457854,0.58541,0.488495,0.425255,0.76069,1.29221,1.87595,4.5,2.88889,1.875,1.46667,0.833333,0.765714,0.576389,0.303855,0.0825,0,0.195652,0.125604,0.0815217,0.0637681,0.0362319,0.0332919,0.0250604,0.0132111,0.00358696,0,0.577928,8.02888,8.00708,8.00499,7.99912,6.33799,6.29994,6.29586,6.19476,20.9189,20.8805,20.8768,20.7761,20.7468,20.7282,20.7277,20.7275,3.51543,3.47398,3.47141,3.45915,2.80655,2.7689,2.7643,2.66308,1.11642,1.08727,1.08107,0.962125,0.651181,0.646658,0.645333,0.411833,9.1546,8.86404,8.80066,8.55548,8.26862,8.07865,8,7.5124,23.3509,23.0932,23.05,22.3419,22.0923,21.8512,21.8165,21.8042,5.30793,5.126,5.05506,4.72936,4.45688,4.14348,3.82691,3.69474,4.13684,3.92869,3.8901,3.16585,3.1163,2.76641,2.64543,2.60674,0,0,1,0,0,0,0,12,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,12,4,2,0,0,0,0,0,0,1,3,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.16993,0.921919,0.692308,3.62523,"81-90-3","Benzoic acid, 2- bis(4-hydroxyphenyl)methyl -","Phenolphthalin","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","OC(=O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1",-3.263,66494,"2-[bis(4-hydroxyphenyl)methyl]benzoic acid","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","2-[bis(4-hydroxyphenyl)methyl]benzoic acid","InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-121921-22H(H2324)","FFFPYJTVNSSLBQ-UHFFFAOYSA-N","C20H16O4",320.3,"C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/66494","Train"
"Row247",0,0,0,0,1,0,0,0,0,0,0,7,1,7,0.5,1,6,18,0,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,295.338,21.0956,14,14,14,14,1,0,5,53.303,24.1836,1.7274,7,0.0213833,7.69029,1.5,1.73205,25,50.7907,38.2857,0.238236,13.6418,0.974417,16.1059,1.15042,15.8785,1.13418,17.856,1.27543,19.7284,1.40917,70,176.025,148,10,291.265,32.1667,1050,1761.58,880,2392.32,13.4185,191.029,268,2.94506,39.9667,27.8619,217.333,0,302,13.931,1.39764,460,1540,13.9873,58.2095,714,161.702,160.847,219.161,189.08,185.484,192.306,230.455,2.86111,3.77838,3.78283,3.40876,3.62263,3.64653,3.60454,3.98005,1.42861,3.99372,14.0307,87.2565,32.0617,2.29012,11.0415,6.37479,6.11695,5.30142,3.83058,2.21159,0.788675,0.455342,0.291283,0.189337,0.119706,0.0691121,9.93318,4.8881,4.03801,3.58622,1.99111,0.995555,0.709513,0.34915,0.192286,0.128079,0.0622222,0.0311111,9.37479,5.41253,5.00584,3.79088,2.70187,1.55992,1.04745,56.0246,2.28465,86.8229,24.1836,12.2911,4.38462,2.10418,3.84942,128,68,4.85714,0.612245,6.57143,28,144,20,0.613605,0.390843,0.189062,0.081997,0.5,2,0.543908,1.53062,2.34729,6.36318,213.603,1705.33,3.09307,3.783,1.29584,4.10946,2.32878,1.84003,27.4659,0.575395,0.801821,1.91554,1.7274,24.1836,0.4537,2.07996,0.414251,1.7274,24.1836,0.4537,2.07996,0.414251,2.35275,32.9384,0.617948,1.45461,0.564218,2.89629,40.5481,0.76071,0.911063,0.694567,3.09307,43.303,0.812393,0.714286,0.741756,3.09307,43.303,0.812393,0.714286,0.741756,2.44658,1.79176,23.7125,23.5863,32.7207,35.9923,27.9224,27.3518,28.4451,3.87815,3.94705,-0.190759,-0.501564,1.64382,1.96401,1.34014,43.5468,43.2256,65.6321,72.4861,54.2011,52.7396,55.5501,0,0,38.381,0,0,0,0,0,0,0,0,0,38.381,0,0,0,0,0,0,0,21,28,32,32,26,14,4,0,0,65.25,106.875,160.313,172.125,121.5,45.5625,0,0,185,740.125,4.00068,6.2593,26.7477,14.1509,14.4287,0,0,0,0,0,19,0,0,0,0,0,0,48,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,0,0,0,0,0,14,35,84,207,502,1235,2091,14,28,0,112,0,544,25.0311,42.2873,81.9104,78.7128,39.2577,7.86346,0,0,13.2958,20.365,24.6972,18.604,7.75534,1.55949,0,0,17.1493,26.4157,34.4592,31.074,15.3444,3.72037,0,0,26.5325,42.5393,61.7284,45.8766,17.543,2.29844,0,0,0.34846,0.0507128,0.00687345,-0.254725,-0.571281,-1.4396,0,0,0.198187,-0.143003,-0.333772,-0.163393,0.305668,1.04479,0,0,0.496004,0.201964,-0.00456419,-0.371045,-0.812179,-1.67033,0,0,-0.0124929,-0.230042,-0.0418751,-0.0319222,0.105499,-0.629196,0,0,0.786966,1.05232,1.03593,1.04782,0.889687,1.51095,0,0,0.189808,0.442703,0.766237,1.5553,2.39201,3.62795,0,0,0.770206,1.13291,1.18626,1.03564,0.653828,0.0861801,0,0,0.431796,0.579984,0.908299,1.40076,1.85127,2.6956,0,0,3.5,2.66667,2,1.30667,0.236111,0,0,0,0,0,0.269231,0.205128,0.153846,0.100513,0.0181624,0,0,0,0,0,0.74688,17.0052,17.0001,17.0001,17.0001,17.0001,8.05442,7.99917,6.95715,22.4613,22.4552,22.4547,22.4542,22.4539,20.8759,20.7236,20.7206,3.55276,3.45918,3.30695,3.29651,3.29417,3.29123,3.2901,2.87091,1.52227,1.51513,1.22751,1.22113,1.07648,0.688076,0.529329,-0.100247,17.1119,17.1012,17.0917,17.0813,17.076,9.4595,8.33175,8,23.7264,23.1775,23.046,22.7443,22.6947,21.9181,21.2854,21.076,5.47521,5.03086,4.50865,4.28173,3.68918,3.60812,3.46,3.09861,4.30149,3.47146,3.38123,2.70717,2.63986,2.39484,1.82264,1.82083,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.417653,0.428571,3.92379,"82-68-8","PENTACHLORONITROBENZENE","Pentachloronitrobenzene","1,2,3,4,5-pentachloro-6-nitrobenzene","[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",-5.817,6720,"12345-pentachloro-6-nitro-benzene","12345-pentachloro-6-nitrobenzene","12345-pentachloro-6-nitrobenzene","12345-pentachloro-6-nitrobenzene","12345-pentakis(chloranyl)-6-nitro-benzene","12345-pentachloro-6-nitro-benzene","InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9","LKPLKUMXSAEKID-UHFFFAOYSA-N","C6Cl5NO2",295.3,"C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/6720","Train"
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ACID","Deoxycholic acid","(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C",-3.954,222528,"(4R)-4-[(3R5R8R9S10S12S13R14S17R)-312-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S12S13R14S17R)-312-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4<I>R</I>)-4-[(3<I>R</I>5<I>R</I>8<I>R</I>9<I>S</I>10<I>S</I>12<I>S</I>13<I>R</I>14<I>S</I>17<I>R</I>)-312-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S12S13R14S17R)-312-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S12S13R14S17R)-1013-dimethyl-312-bis(oxidanyl)-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S12S13R14S17R)-312-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(152)20(17)13-21(26)24(1819)3/h14-2125-26H4-13H21-3H3(H2728)/t14-15-16-17+18-19+20+21+23+24-/m1/s1","KXGVEGMKQFWNSR-LLQZFEROSA-N","C24H40O4",392.6,"CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/222528","Train"
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"Row257",0,0,0,0,1,0,0,0,0,0,0,8,1,8,0.5,2,6,21,14,0,0,0,0,12,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222.244,7.40813,30,16,30,16,1,0,0,147.207,42.8842,1.42947,4,0.00694444,9.93963,1.71429,1.86121,22,63.9491,55.75,0.268742,19.7833,0.659443,29.7333,0.991111,30.2834,1.00945,37.76,1.25867,21.5827,0.719424,72,254,124,7,384,36,1744,3314,1550,5155,16.0122,64.3117,446,3.71667,45.7944,30.6325,400.667,0,631.5,15.3163,2.70653,702,2927,18.9461,84.344,1084,346.917,347.024,401.075,345.635,341.606,341.667,552.409,2.55079,2.67007,2.6698,2.52221,2.67328,2.68331,2.68316,3.007,2.17486,4.54421,23.5776,111.815,42.6667,2.66667,11.9663,7.70191,6.14408,4.8247,3.94008,2.69947,0.747891,0.481369,0.307204,0.192988,0.131336,0.0843583,9.35661,5.13541,2.98652,1.91776,1.25681,0.739976,0.584788,0.320963,0.149326,0.0767102,0.0418935,0.0231242,11.9663,7.70191,6.14408,4.8247,3.94008,2.69947,0.962889,49.1826,2.70658,96.8364,36,12.5625,6.15822,3.25032,4.83516,210,110,6.875,0.90625,9.75,38,284,42,0.540625,0.325553,0.187482,0.096309,0.8,2,0.5,2.15564,2.8537,6.71617,342.444,2995.41,2.75,3.96528,1.90564,4.59314,2.79342,1.90724,34.176,0.461113,0.680981,1.38791,1.42947,42.8842,0.29132,3.47742,0.278689,2.33012,69.9037,0.474868,2.57677,0.454279,3.32323,99.6969,0.677258,1.58366,0.647894,3.45656,103.697,0.704431,1.45033,0.673888,3.45656,103.697,0.704431,1.45033,0.673888,3.45656,103.697,0.704431,1.45033,0.673888,2.34877,1.79176,45.5707,45.5857,53.1879,74.5172,45.3916,44.8292,44.8377,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,90.1415,90.1743,106.85,154.758,89.7484,88.5139,88.5325,0,0,46.177,0,0,0,0,0,0,0,0,0,46.177,0,0,0,0,0,0,0,20,25,30,32,26,22,14,11,6,56.75,91.875,137.813,125.625,142.969,99.1875,115.406,60.75,226,976.813,4.32218,8.46577,31.246,16.129,16.3282,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,36,81,188,434,1017,1788,16,32,0,112,0,482,19.1671,25.555,27.2717,29.0675,25.5081,16.3211,11.6709,4.46119,19.2129,25.6369,27.4361,26.5968,24.8773,22.9112,19.4505,11.2168,31.498,53.4008,60.0812,56.6752,59.5019,50.3988,57.515,42.9378,25.0016,33.3563,34.9746,30.4035,27.7194,27.2824,21.6293,11.4091,0.737055,0.814264,0.522805,0.0356818,0.370976,0.454781,0.135869,0.395593,0.537779,0.116093,0.0895713,0.220149,0.459464,0.823192,1.10675,3.13786,0.63318,0.335542,0.344853,0.353391,0.698034,1.0221,0.899116,2.75284,0.820712,0.855068,0.823699,0.955091,1.0688,1.01886,1.25866,1.13393,0.0966256,0.0814426,0.129557,0.155389,0.0838294,0.0883784,0.0348155,0.0204691,0.296945,0.483704,0.611804,0.84633,0.601476,1.19321,1.99972,0.211799,0.292566,0.676481,0.857384,1.02437,1.05669,1.85003,2.38144,0.483906,0.76712,0.671115,1.20616,1.74253,0.854963,0.623046,0.719407,0,2.5,2,1.375,0.702222,0.472222,0.243265,0.0868056,0.0246914,0,0,0.166667,0.133333,0.0916667,0.0468148,0.0314815,0.0162177,0.00578704,0.00164609,0,0,0.493614,8.03108,8.02648,8.00313,8.00286,6.31457,6.17019,6.15792,6.10914,20.8962,20.7536,20.7401,20.6923,20.6883,20.6106,20.5612,20.4703,3.51824,3.51269,3.46717,3.46681,2.78273,2.63744,2.6263,2.57622,1.18096,1.07409,0.968026,0.967969,0.629734,0.629014,0.412885,0.411308,9.28579,9.17431,8.45939,8.31035,8.27334,7.32601,7.26587,6.74609,23.2074,22.1469,22.03,21.6614,21.6567,21.1567,20.6427,19.6696,5.34126,5.0097,4.69067,4.08075,4.06891,3.674,3.6412,2.98327,4.06701,3.1783,3.14977,2.52042,2.45177,2.17915,1.97453,1.46083,2,2,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,-0.733952,0.375,2.5771,"84-66-2","DIETHYL PHTHALATE","Diethyl phthalate","diethyl benzene-1,2-dicarboxylate","CCOC(=O)c1ccccc1C(=O)OCC",-2.313,6781,"diethyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid diethyl ester","diethyl benzene-12-dicarboxylate","diethyl benzene-12-dicarboxylate","diethyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid diethyl ester","InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H3-4H21-2H3","FLKPEMZONWLCSK-UHFFFAOYSA-N","C12H14O4",222.24,"CCOC(=O)C1=CC=CC=C1C(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/6781","Train"
"Row258",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",-4.395,3026,"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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"Row371",0,0,0,0,0,0,0,0,0,0,0,2,0,5,0.714286,2,0,9,10,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114.146,6.34144,18,8,17,7,0,0,0,75.0586,24.3296,1.35164,2,0.166667,3.58352,1.41176,1.56508,7,22.7133,17.5,0.371154,10.9468,0.608155,17.5843,0.976906,17.8138,0.989654,22.48,1.24889,11.5808,0.643379,30,114,36,2,140,18,254,530,175,573,7.97766,17.3205,70,2.5,14.7333,11.3667,70,-8.11887,71.5,5.68333,2.22929,70,143,11.3667,28,70,55.625,55.6465,66.4934,55.3677,54.5593,54.5714,96.9964,3.17082,3.52808,3.52759,3.25894,3.53393,3.55218,3.55191,4.13437,1.97917,3.42106,9.77,26.9888,22.3333,2.79167,6.56891,3.68074,3.00998,1.88209,0.788675,0.333333,0.821114,0.52582,0.376247,0.26887,0.197169,0.166667,5.23071,2.50758,1.5008,0.623894,0.254294,0.1232,0.653839,0.358226,0.1876,0.0891277,0.0635735,0.0615999,6.56891,3.68074,3.00998,1.88209,0.788675,0.333333,1.07468,23.57,1.7885,27.7912,16,7.37662,3.38762,3.11155,3.12365,54,33,4.125,0.65625,3.125,12,44,12,0.541667,0.287691,0.0924311,0.0317029,0.666667,2,0.75,1.56128,2.18939,4.63638,61.303,324.546,2.25,2.96743,1.5,3.18088,2.22227,1.41627,18.3975,0.849206,1.18983,2.60998,1.35164,24.3296,0.324141,2.81828,0.318189,2.10219,37.8394,0.504131,2.06774,0.494874,3.08605,55.5489,0.740073,1.08388,0.726483,3.41938,61.5489,0.82001,0.750543,0.804953,3.41938,61.5489,0.82001,0.750543,0.804953,3.41938,61.5489,0.82001,0.750543,0.804953,2.07431,0.00000000000000122125,14.5488,14.5542,17.328,25.2215,14.4835,14.2786,14.2816,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,28.5975,28.6099,34.8929,53.3047,28.4496,27.9848,27.9918,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,7,4,2,0,0,0,0,0,13,6,3,0,0,0,0,0,36,51,1.41667,0.169132,14.496,8.49247,8.49247,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,30,63,129,269,521,8,14,0,46,0,176,8.83534,10.8896,10.0449,6.13535,3.34242,0.993567,0.105643,0,9.66159,11.665,11.2911,9.23253,6.97485,5.10597,1.85559,0,17.5547,29.1342,29.4048,30.0456,17.1529,19.0339,13.1196,0,11.5139,13.5253,12.3651,9.40566,7.66491,5.63199,1.97416,0,0.707773,0.569608,0.105995,0.605596,0.841617,0,0,0,0.294183,0.279462,0.21698,0.851756,2.2774,0,0,0,0.484948,0.471248,0.273494,1.01372,2.12741,0,0,0,0.825763,0.942798,1.06246,0.995357,1.09216,0,0,0,0.116472,0.104009,0.0627521,0.0449577,0.0081916,0,0,0,0.504196,0.643015,1.4279,0.932005,0.0760113,0,0,0,0.781236,1.01419,1.56058,1.34893,0.162402,0,0,0,1.01712,1.0234,1.53655,0.620478,0.221299,0,0,0,2,1.11111,0.375,0.16,0,0,0,0,0,0,0.285714,0.15873,0.0535714,0.0228571,0,0,0,0,0,0,0.520873,8.02876,8.003,6.25585,6.10739,5.99918,5.97669,5.88756,5.74157,20.8384,20.6903,20.5864,20.5787,20.4703,20.3237,14.708,14.7014,3.51544,3.467,2.72336,2.57469,2.46917,2.42561,2.35502,2.20971,1.63165,1.42899,1.19689,1.18285,1.01221,0.967962,0.629367,0.412088,9.21939,8.32243,7.77554,6.74052,6,5.29669,4.78083,3.86461,22.637,21.6629,20.9302,20.5795,19.6658,18.6488,14.6092,14.1639,5.13059,4.23431,3.9252,2.97902,2.47,1.59962,1.13253,0.268729,3.57271,2.60334,2.11894,1.23569,1.16998,0.798727,0.445967,0.120029,2,1,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.709796,0,1.26587,"97-63-2","ETHYL METHACRYLATE","Ethyl methacrylate","ethyl 2-methylprop-2-enoate","CC(=C)C(=O)OCC",-1.325,7343,"ethyl 2-methylprop-2-enoate","2-methyl-2-propenoic acid ethyl ester","ethyl 2-methylprop-2-enoate","ethyl 2-methylprop-2-enoate","ethyl 2-methylprop-2-enoate","2-methylacrylic acid ethyl ester","InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h24H213H3","SUPCQIBBMFXVTL-UHFFFAOYSA-N","C6H10O2",114.14,"CCOC(=O)C(=C)C","https://pubchem.ncbi.nlm.nih.gov/compound/7343","Train"
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"Row379",0,0,0,0,1,0,0,0,0,0,0,6,1,4,0.4,0,6,13,5,0,0,0,0,7,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146.114,9.74091,15,10,15,10,1,0,3,58.6034,22.5873,1.50582,3,0.051031,5.95064,1.64384,1.81315,11,31.117,22.8,0.294811,10.6983,0.713218,15.9216,1.06144,16.5182,1.10121,18.112,1.20747,11.4417,0.762782,48,224,86,7,347,24.5,478,1254,400,2197,9.80931,18.1108,114,2.53333,23.0167,17.4,91.8333,0,116.5,8.7,1.72568,198,611,8.52857,29.6381,296,84.5,83.6217,96.9898,83.8379,83.5676,83.0488,159.162,2.38921,3.94951,3.9625,3.74229,3.95932,3.9633,3.97089,4.59962,5.45708,3.78787,22.7272,18.4076,36.9167,3.69167,7.61288,4.60517,4.70096,2.82992,1.96861,1.36908,0.761288,0.460517,0.335783,0.202137,0.140615,0.0977916,5.02064,2.72763,1.86378,1.10112,0.627135,0.357115,0.502064,0.272763,0.133127,0.0786511,0.0447954,0.0255082,7.61288,4.60517,4.70096,2.82992,1.96861,1.36908,0.818289,29.881,2.07225,48.6812,14.8548,7.13677,2.33502,1.75315,1.66645,78,41,4.1,0.72,3.44,16,68,12,0.590833,0.2975,0.12865,0.0621546,0.666667,2,0.664386,1.57095,2.18113,5.33173,98.151,607.817,2.44644,3.30107,1.48548,3.62978,2.17789,1.59963,16.5145,0.567733,0.788383,1.84743,1.50582,22.5873,0.385428,2.40107,0.361115,2.04195,30.6292,0.522652,1.86494,0.489684,2.3656,35.4839,0.605493,1.54129,0.567299,2.87291,43.0936,0.735343,1.03398,0.688959,3.05656,45.8485,0.782352,0.850326,0.733002,3.05656,45.8485,0.782352,0.850326,0.733002,2.28825,1.79176,17.3037,17.1122,20.0877,34.7563,17.1593,17.1004,16.9876,1,1.10334,-0.469388,-7.78378,1.07789,1.10969,1.17073,33.6073,33.121,40.6447,77.2963,33.2406,33.0911,32.8045,0,0,25.8381,0,0,0,0,0,0,0,0,0,25.8381,0,0,0,0,0,0,0,14,14,14,14,8,6,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,90,296.938,3.29931,2.33332,19.2995,10.1888,10.5139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,24,52,123,272,639,1130,10,20,0,76,0,344,12.1648,21.0899,15.5256,11.9024,5.63962,0.398223,0,0,10.6983,14.711,13.5948,9.20063,3.90324,0.682218,0,0,16.4372,29.6695,29.2435,29.4728,16.3511,4.45272,0,0,14.6119,18.7484,15.7911,7.6805,2.31557,0.302773,0,0,0.606281,0.547211,-0.161754,-0.822917,-1.04536,0,0,0,0.592112,0.515692,0.776236,0.801691,0.966733,0,0,0,0.912289,0.747456,0.455038,-0.0465845,-0.192053,0,0,0,0.392146,0.873992,0.638322,0.841744,0.943472,0,0,0,0.323866,0.234449,0.432483,0.673383,0.781978,0,0,0,0.196516,0.196187,0.963242,1.40203,1.57058,0,0,0,0.456757,0.531315,0.499999,0.375592,0.198954,0,0,0,0.465426,0.66476,1.64637,2.55121,2.93447,0,0,0,3,1.33333,0.6875,0.248889,0.1875,0,0,0,0,0,0.333333,0.148148,0.0763889,0.0276543,0.0208333,0,0,0,0,0,0.606358,9.01407,8.999,8.999,6.30919,6.1663,6.148,5.99034,5.85,20.8892,20.7475,20.7275,20.5825,20.4295,20.4105,20.2746,13.3048,3.94675,3.919,3.919,2.77871,2.63499,2.618,2.45098,2.32,1.53,1.25277,1.232,1.11688,1.04385,0.295,0.295,0.25279,9.85332,9,9,8.47099,7.33208,7.22474,5.47041,4.77526,23.1187,22.087,21.8042,20.8411,19.3548,19.1793,18.0696,13.3058,5.3274,4.80654,3.92,3.92,3.71572,3.69474,1.70956,1.24526,3.93136,2.99457,2.60674,2.12821,1.43828,0.899448,0.296,0.296,0,0,0,1,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.672177,0.6,3.90614,"98-08-8","BENZOTRIFLUORIDE","Benzotrifluoride","(trifluoromethyl)benzene","FC(F)(F)c1ccccc1",-2.511,7368,"trifluoromethylbenzene","trifluoromethylbenzene","trifluoromethylbenzene","trifluoromethylbenzene","trifluoromethylbenzene","trifluoromethylbenzene","InChI=1S/C7H5F3/c8-7(910)6-4-2-1-3-5-6/h1-5H","GETTZEONDQJALK-UHFFFAOYSA-N","C7H5F3",146.11,"C1=CC=C(C=C1)C(F)(F)F","https://pubchem.ncbi.nlm.nih.gov/compound/7368","Train"
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"Row395",0,0,0,0,0,0,0,0,0,0,0,3,0,8,0.727273,3,0,14,8,0,0,0,0,6,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,176.128,8.80638,20,12,19,11,0,0,0,86.4386,31.419,1.57095,4,0.0555556,5.78074,1.44,1.61887,12,42.4594,35.1667,0.308102,13.1026,0.655128,21.2,1.06,21.7004,1.08502,26.448,1.3224,12.968,0.648402,50,248,78,4,336,30,762,2180,591,4388,12.1855,110.598,211,3.19697,28.3167,19.9571,211,-15.9468,259.5,9.97857,2.39474,211,519,19.9571,66,211,182.875,182.909,200.007,182.469,181.195,181.214,255.268,3.868,2.72436,2.72398,2.51562,2.7289,2.74305,2.74284,3.24693,3.06963,3.2438,32.0915,54.759,48.3333,4.02778,9.72361,5.43043,5.2632,2.49112,1.85155,1.47356,0.810301,0.493675,0.375942,0.207593,0.142427,0.122797,6.05795,3.09547,2.23089,1.19128,0.66836,0.272856,0.504829,0.281406,0.159349,0.0992734,0.0514123,0.022738,9.72361,5.43043,5.2632,2.49112,1.85155,1.47356,0.844219,36.0467,2.19134,55.9922,26.7549,10.9091,4.71964,5.27492,4.29059,101,59,4.91667,0.777778,6.5,23,146,20,0.567064,0.255661,0.131352,0.0836122,1,2,0.597494,1.85539,2.50649,5.8708,165.428,1238.74,2.4183,3.55476,1.82501,3.91405,2.41094,1.72946,36.5661,0.802322,1.16795,2.43937,1.57095,31.419,0.363484,2.75098,0.352276,2.69047,53.8094,0.622516,1.63146,0.603321,3.00869,60.1739,0.696146,1.31323,0.674681,3.28418,65.6837,0.759889,1.03774,0.736458,3.42193,68.4386,0.79176,0.9,0.767346,3.42193,68.4386,0.79176,0.9,0.767346,2.19399,0.00000000000000188738,31.359,31.3652,34.5175,44.7161,31.2848,31.0516,31.0551,1.5,1.49563,-0.710527,-8.58528,1.55233,1.71676,1.71429,61.218,61.2348,69.7454,98.0174,61.0172,60.3864,60.3959,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,12,13,12,4,0,0,0,0,16,19,24,9,0,0,0,0,78,114,1.46154,0.405917,22.1675,12.3678,12.3678,0,0,0,0,0,0,0,0,64,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,51,116,245,551,1011,12,22,0,78,0,310,13.7472,19.5042,17.2287,19.0607,20.9629,8.18763,0.461234,0.00704285,11.8016,15.9931,18.0539,16.5216,11.8105,5.25328,1.25305,0.123706,22.0112,34.1341,47.8938,48.8841,42.6411,23.6986,6.98956,0.874641,12.5061,16.3836,18.4773,16.1082,9.90917,4.11778,1.0297,0.131611,0.284175,0.385095,0.541805,-0.19242,-0.110641,0.0973022,0,0,0.194854,0.760573,0.651528,0.380364,0.376699,0.601711,0,0,0.892491,0.889311,0.732036,0.455628,0.216029,0.187079,0,0,0.566598,0.912741,0.747834,0.738978,1.24563,1.54635,0,0,0.250785,0.0939687,0.143821,0.300595,0.147512,0.0103425,0,0,0.392713,0.927044,1.05229,0.638526,0.14825,0.165133,0,0,1.11714,0.948703,0.84667,0.774993,0.489555,0.347655,0,0,1.88366,0.707618,0.903142,2.35885,1.13709,0.0979838,0,0,4,1.11111,0.875,0.8,0.222222,0,0,0,0,0,0.363636,0.10101,0.0795455,0.0727273,0.020202,0,0,0,0,0,0.637121,8.03301,8.02647,8.02647,7.99944,7.999,7.999,6.18893,6.08455,20.7773,20.6823,20.6374,20.5353,20.4842,20.3893,14.7103,14.7092,3.5202,3.51272,3.51267,3.45948,3.459,3.459,2.65232,2.54223,1.04105,0.907223,0.652136,0.650297,0.650141,0.413259,0.410891,0.410694,9.15972,9.08613,9.05831,8,8,8,7.53859,6.42801,22.6024,21.8127,21.4598,20.4529,19.8304,18.7724,14.7102,14.7102,5.10783,4.92504,4.86606,3.76646,3.46,3.46,3.46,2.70693,3.44539,3.06558,2.93488,1.89112,1.30546,1.02926,0.949077,0.941886,0,2,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,3,0,0,3,0,3,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,1.73267,0,-0.410099,"99-14-9","1,2,3-Propanetricarboxylic acid","1,2,3-Propanetricarboxylic acid","Propane-1,2,3-tricarboxylic acid","OC(=O)C(CC(O)=O)CC(O)=O",0.275,14925,"propane-123-tricarboxylic acid","propane-123-tricarboxylic acid","propane-123-tricarboxylic acid","propane-123-tricarboxylic acid","propane-123-tricarboxylic acid","propane-123-tricarboxylic acid","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H1-2H2(H78)(H910)(H1112)","KQTIIICEAUMSDG-UHFFFAOYSA-N","C6H8O6",176.12,"C(C(CC(=O)O)C(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/14925","Train"
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"Row455",0,0,0,0,0,0,0,0,0,0,0,2,0,5,0.714286,2,0,9,8,0,0,0,0,5,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.118,7.25739,16,8,15,7,0,0,0,64,23.6355,1.47722,2,0.166667,3.58352,1.41176,1.56508,6,22.8401,17.75,0.37712,9.95816,0.622385,16.1608,1.01005,16.4372,1.02733,20.456,1.2785,9.98872,0.624295,30,146,38,2,172,19,258,670,179,937,8.00916,17,71,2.53571,14.65,11.3,71,-8.23486,73.5,5.65,2.33992,71,147,11.3,28,71,57.875,57.8928,66.9013,57.6613,56.9899,57,94.6871,3.09883,3.40543,3.40487,3.10128,3.41204,3.43267,3.43236,4.1656,2.1412,3.17917,13.9853,83.2841,26.3333,3.29167,6.56891,3.6639,3.14297,1.5707,0.971404,0.333333,0.821114,0.523415,0.392871,0.261783,0.194281,0.166667,4.93185,2.22773,1.45492,0.620954,0.275432,0.101632,0.616481,0.318247,0.181866,0.103492,0.0550864,0.0508158,6.56891,3.6639,3.14297,1.5707,0.971404,0.333333,0.95474,24.2535,1.79827,27.5518,15.2451,7.31169,3.33101,4.31169,3.04441,54,33,4.125,0.65625,3.25,13,38,10,0.539583,0.24681,0.100813,0.0294118,0.666667,2,0.75,1.56128,2.20839,4.63216,61.835,328.883,2.5,2.96995,1.5,3.18088,2.22641,1.41263,18.4503,0.820242,1.16594,2.4512,1.47722,23.6355,0.369304,2.52278,0.361402,2.125,34,0.53125,1.875,0.519882,3.28064,52.4902,0.82016,0.719361,0.80261,3.15564,50.4902,0.78891,0.844361,0.772029,3.28064,52.4902,0.82016,0.719361,0.80261,3.28064,52.4902,0.82016,0.719361,0.80261,2.04208,0,14.9535,14.9582,17.3898,24.9736,14.8966,14.7182,14.7209,0.75,0.747816,-0.355263,-4.6422,0.776163,0.858382,0.857143,29.157,29.1687,35.1349,54.5895,29.0171,28.578,28.5846,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,6,5,2,0,0,0,0,0,9,10,3,0,0,0,0,0,36,51,1.41667,0.169132,14.4966,8.47912,8.47912,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,29,62,121,258,500,8,14,0,46,0,170,8.99953,11.0746,9.00562,8.26173,3.29678,0.838891,0.0633856,0,8.67295,10.4523,9.93562,7.76169,5.02064,2.86454,1.11336,0,16.085,27.1648,26.8756,24.386,18.3147,9.54154,7.87177,0,9.35659,11.0757,9.44308,7.2997,4.78534,2.64722,1.1845,0,0.406939,0.449978,0.059999,0.248,0.196216,0,0,0,0.0402401,0.42188,0.41236,0.17829,1.81573,0,0,0,0.32629,0.478625,0.55553,0.235749,1.56504,0,0,0,0.761858,0.98373,0.852966,1.18195,1.16192,0,0,0,0.159851,0.0486192,0.166621,0.0373126,0.00831668,0,0,0,0.794884,1.0014,0.73356,1.26401,1.20625,0,0,0,1.19203,1.03686,0.987822,1.53494,1.14169,0,0,0,1.80171,0.822176,2.10401,0.628518,0.858705,0,0,0,2.5,0.666667,0.5,0.16,0,0,0,0,0,0,0.357143,0.0952381,0.0714286,0.0228571,0,0,0,0,0,0,0.546667,8.02944,8.02155,8.00374,6.15525,6.05275,5.99398,5.92016,5.82312,20.7513,20.6484,20.5815,20.5175,20.4175,14.7078,14.7034,14.7006,3.51634,3.5032,3.46841,2.61191,2.51332,2.45813,2.37548,2.28321,1.49496,1.44586,1.09108,1.05253,1.00451,0.626224,0.412965,0.411866,9.20317,8.88306,8.26539,6.91362,6.25105,5.64828,4.78312,4.05232,22.3566,21.445,20.7376,20.1505,19.1902,14.6116,14.3707,14.1658,5.09597,4.7291,3.89554,2.99761,2.61628,1.96768,1.02131,0.406502,3.3719,2.8248,1.72505,1.23871,0.976059,0.852344,0.735926,0.00268521,2,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,1,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.591497,0,0.0523717,"105-45-3","METHYL ACETOACETATE","Methyl acetoacetate","methyl 3-oxobutanoate","CC(=O)CC(=O)OC",0.634,7757,"methyl 3-oxobutanoate","3-oxobutanoic acid methyl ester","methyl 3-oxobutanoate","methyl 3-oxobutanoate","methyl 3-oxidanylidenebutanoate","3-ketobutyric acid methyl ester","InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H21-2H3","WRQNANDWMGAFTP-UHFFFAOYSA-N","C5H8O3",116.11,"CC(=O)CC(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/7757","Train"
"Row456",0,0,0,0,0,0,0,0,0,0,0,2,0,8,0.8,2,0,12,12,0,0,0,0,7,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160.172,6.964,23,11,22,10,0,0,0,104.042,33.3709,1.45091,2,0.0589256,5.66296,1.53488,1.67333,10,38.35,33.4545,0.362726,14.0798,0.612167,23.0784,1.00341,23.4413,1.01919,29.28,1.27304,14.0639,0.611474,42,190,54,2,248,26,668,1446,526,2064,11.5747,33.6452,184,3.34545,23.7774,17.0706,184,-15.2325,245,8.53532,3.20694,184,490,17.0706,55,184,151,151.067,184.895,150.198,147.676,147.714,279.774,3.31787,2.49919,2.49871,2.23818,2.50486,2.52257,2.5223,3.09172,2.20282,3.60524,18.4973,96.8205,32.8333,2.98485,8.69023,5.20191,4.0234,2.36769,1.90819,0.638071,0.790021,0.520191,0.365763,0.236769,0.190819,0.106345,6.75431,3.51517,1.78682,0.899326,0.541888,0.185395,0.614029,0.351517,0.162438,0.0899326,0.0541888,0.0308992,8.69023,5.20191,4.0234,2.36769,1.90819,0.638071,1.05455,34.1826,2.2228,45.817,21.2989,10.2727,6.01358,5.7041,5.61599,118,68,6.18182,0.958678,6.04959,24,104,22,0.515152,0.265152,0.139153,0.0456547,1,2,0.628988,2.1867,2.74807,5.56672,151.144,1024.28,2.55034,3.42503,1.3093,3.68631,2.69878,1.65154,31.9041,0.695875,1.05793,1.93417,1.45091,33.3709,0.320745,3.07265,0.316449,2.09859,48.2675,0.463923,2.42498,0.457711,2.97966,68.5322,0.658697,1.5439,0.649876,2.97966,68.5322,0.658697,1.5439,0.649876,2.97966,68.5322,0.658697,1.5439,0.649876,2.97966,68.5322,0.658697,1.5439,0.649876,2.101,0.00000000000000177636,28.7017,28.7145,35.2243,53.3938,28.5476,28.0635,28.0708,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,56.4033,56.432,70.9222,112.511,56.0603,54.9825,54.9988,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,10,10,6,5,2,1,0,0,14,17,8,7,2,1,0,0,66,87,1.31818,0.236785,20.4769,11.3459,11.3459,0,0,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,21,42,90,182,393,749,11,20,0,64,0,236,12.9993,16.2263,13.9775,15.3835,9.23013,7.8105,3.67713,1.86739,12.5094,15.3537,14.6999,13.403,12.2814,9.46525,6.42377,5.01201,23.6275,41.5346,44.9824,32.9841,35.5539,33.1908,21.4617,13.8508,12.9435,15.7881,14.5621,12.9352,12.2171,9.05231,5.75057,5.15426,0.38459,0.500203,0.291701,0.451764,0.420557,0.0268448,0.941155,0.941155,0.479264,0.186138,0.331105,0.532943,0.174954,0.62746,2.15183,3.2488,0.596159,0.218086,0.528794,0.590048,0.355611,0.485541,2.14376,2.8347,0.828883,1.0061,0.822175,1.10088,0.938816,1.14192,0.950925,1.08586,0.136709,0.0392753,0.150123,0.0200431,0.0944934,0.0130998,0.0167681,0,0.47883,1.05104,0.613559,0.657572,1.39232,1.95664,0.168411,0,0.580543,1.04729,0.876862,0.860231,1.72097,1.95933,0.370398,0,1.79178,0.828654,2.01738,0.559052,1.14908,1.15613,0,0,2.5,0.888889,0.75,0.24,0.166667,0.0408163,0.03125,0,0,0,0.25,0.0888889,0.075,0.024,0.0166667,0.00408163,0.003125,0,0,0,0.461762,8.03111,8.02642,8.00313,8.00286,6.12783,6.10923,6.10554,5.97266,20.7267,20.6918,20.6883,20.5876,20.4704,20.4703,20.4431,14.7083,3.51851,3.5123,3.46717,3.46681,2.58432,2.57566,2.57296,2.41808,1.18117,1.02127,0.968052,0.967553,0.629433,0.629168,0.411904,0.41188,9.26696,9.11491,8.32032,8.30278,6.87663,6.7459,6.56112,5.13919,22.2188,21.6708,21.6453,21.0401,19.6975,19.6632,19.4141,14.6097,5.16671,4.90518,4.0927,4.0311,3.05391,2.98121,2.78494,1.46857,3.3843,2.8935,2.31397,2.18586,1.29644,0.987559,0.920355,0.797416,2,3,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,2,0,0,1,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.614081,0,0.787476,"105-53-3","DIETHYL MALONATE","Diethyl propanedioate","diethyl propanedioate","CCOC(=O)CC(=O)OCC",-0.839,7761,"diethyl propanedioate","propanedioic acid diethyl ester","diethyl propanedioate","diethyl propanedioate","diethyl propanedioate","malonic acid diethyl ester","InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H21-2H3","IYXGSMUGOJNHAZ-UHFFFAOYSA-N","C7H12O4",160.17,"CCOC(=O)CC(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/7761","Train"
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"Row584",0,0,0,0,0,0,0,0,0,0,0,2,0,8,0.8,2,0,12,12,0,0,0,0,7,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160.172,6.964,23,11,22,10,0,0,0,104.042,33.3709,1.45091,2,0.0589256,5.66296,1.53488,1.67333,8,39.5347,37.0909,0.410603,14.0798,0.612167,23.0784,1.00341,23.4413,1.01919,29.28,1.27304,14.0639,0.611474,42,174,48,2,216,26,748,1782,606,3088,11.9228,40.05,204,3.70909,23.0214,16.5921,204,-16.8882,306,8.29603,4.14302,204,612,16.5921,55,204,187,187.02,197.316,186.756,185.988,186,230.569,2.90921,2.02789,2.02767,1.90572,2.03055,2.03884,2.03871,2.33375,2.48581,2.98001,20.7427,103.139,36.8333,3.34848,8.69023,5.1259,4.4257,2.06295,1.28195,0.781474,0.790021,0.51259,0.402337,0.257869,0.183135,0.130246,6.24646,3.56257,2.34814,1.28128,0.729228,0.390642,0.56786,0.356257,0.213467,0.160161,0.104175,0.065107,8.69023,5.1259,4.4257,2.06295,1.28195,0.781474,1.06877,33.0648,2.29406,43.8501,20.4441,10.2727,6.01358,9.27273,5.61599,126,72,6.54545,1.22314,6.47934,28,100,18,0.533333,0.213499,0.0850781,0.0423075,1,2,0.628988,2.1867,2.90783,5.52609,159.931,1127.32,2.1867,3.43173,1.3093,3.68631,2.77737,1.62964,32.3785,0.583909,0.940129,1.48805,1.45091,33.3709,0.320745,3.07265,0.316449,2.22665,51.213,0.492234,2.29691,0.485642,2.43773,56.0678,0.538896,2.08583,0.531679,2.97966,68.5322,0.658697,1.5439,0.649876,3.21921,74.0419,0.711655,1.30435,0.702124,3.21921,74.0419,0.711655,1.30435,0.702124,2,0.000000000000000111022,34.8534,34.8576,36.9776,43.8736,34.8035,34.6468,34.6491,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,68.7068,68.718,74.4289,93.4707,68.5721,68.1491,68.1554,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,8,7,6,5,4,4,0,0,10,9,8,7,6,9,0,0,66,87,1.31818,0.236785,20.4956,11.3006,11.3006,0,0,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,21,40,83,160,330,655,11,20,0,64,0,224,12.391,15.7583,12.0693,10.51,9.14619,7.78233,6.41847,7.29334,12.8792,17.2374,17.6835,14.7738,11.8721,8.97042,6.06872,3.24201,23.5756,39.4759,53.5322,46.1712,37.9317,29.6923,21.4528,13.2181,13.4226,17.5399,17.6267,14.8619,11.8843,8.99609,5.5292,2.58482,0.566723,0.483517,0.550706,0.494928,0.420557,0.427821,-0.356915,0.0432405,0.709661,0.831305,0.853343,0.716977,0.535156,0.65648,-0.016059,0.37231,0.99358,0.856312,0.913466,0.764198,0.565174,0.449284,0.177616,0.12754,0.765902,1.0095,0.909658,0.922068,0.938616,0.975037,0.797335,1.50636,0.148403,0.0538656,0.0699234,0.0799125,0.0932312,0.0853698,0.337872,0.00828364,0.190951,0.598465,0.772031,0.882322,1.02938,0.909763,0.0705179,0.101715,0.584908,0.665975,0.798255,0.912291,1.06434,0.525458,0.522581,0.234922,1.61555,0.668442,0.861809,0.984925,1.14908,1.15613,3.7604,0.114596,2.5,0.666667,0.375,0.24,0.166667,0.0816327,0.125,0,0,0,0.25,0.0666667,0.0375,0.024,0.0166667,0.00816326,0.0125,0,0,0,0.415497,8.03081,8.02647,7.99931,7.999,6.18587,6.13247,6.06384,5.98534,20.7687,20.7209,20.6589,20.5832,20.5068,20.4408,20.3963,14.7097,3.51766,3.51272,3.45933,3.459,2.65374,2.59673,2.52361,2.44267,1.1479,1.04818,0.954778,0.888823,0.651448,0.650278,0.412375,0.410873,9.09963,9.09651,8,8,7.7448,7.11688,6.3133,5.49108,22.4635,22.1152,21.549,20.8179,20.0207,19.2899,18.7693,14.7102,4.97363,4.95571,4.14869,3.46857,3.46,3.46,2.64261,1.8117,3.22933,3.15009,2.57765,1.83131,1.13343,1.08238,0.975244,0.600097,0,5,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,3,2,0,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,0.762978,0,0.787476,"111-16-0","PIMELIC ACID","Heptanedioic acid","heptanedioic acid","OC(=O)CCCCCC(O)=O",-0.506,385,"heptanedioic acid","heptanedioic acid","heptanedioic acid","heptanedioic acid","heptanedioic acid","pimelic acid","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2(H89)(H1011)","WLJVNTCWHIRURA-UHFFFAOYSA-N","C7H12O4",160.17,"C(CCC(=O)O)CCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/385","Train"
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"Row626",0,0,0,0,1,0,0,0,0,0,0,8,1,20,0.714286,2,6,33,38,0,0,0,0,24,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.57,5.91773,66,28,66,28,1,0,0,398.93,81.4697,1.23439,6,0.000144676,17.682,1.75,1.88043,38,143.201,170.571,0.265316,40.2246,0.609463,63.098,0.956031,63.8057,0.966753,81.152,1.22958,42.2895,0.64075,124,306,196,9,456,60,9256,13098,8690,16527,27.2107,1276.49,2388,6.31746,98.71,57.351,2288.67,0,5626,28.6755,5.82817,3172,19484,44.1273,302.63,5086,2073.91,2074.42,2327.02,2067.93,2049.1,2049.38,3006.71,2.51206,1.36524,1.36514,1.308,1.36648,1.37037,1.37031,1.49452,2.11063,5.56978,31.4555,384.682,61.3333,2.19048,20.7778,13.5656,10.5544,8.48373,6.11735,4.7346,0.742065,0.484486,0.310425,0.20692,0.132986,0.0910499,18.1682,10.9991,7.57551,5.3537,3.17791,2.07339,0.648863,0.392825,0.222809,0.130578,0.069085,0.0398729,20.7778,13.5656,10.5544,8.48373,6.11735,4.7346,1.17848,84.3649,3.89257,206.797,61.8769,24.5313,14.4857,9.03646,12.6911,690,356,12.7143,2.14286,32.9388,118,1472,134,0.5375,0.316663,0.161053,0.0877067,0.888889,2,0.343382,3.03915,3.77144,8.31395,1425.6,19853.7,3.80735,4.77122,1.77833,5.2635,3.61118,2.18356,86.4559,0.348163,0.553975,0.932979,1.23439,81.4697,0.20422,4.81001,0.200722,2.06499,136.289,0.341638,3.9794,0.335785,3.6047,237.91,0.596371,2.43969,0.586155,4.02895,265.91,0.666559,2.01545,0.65514,4.45319,293.91,0.736747,1.59121,0.724126,4.45319,293.91,0.736747,1.59121,0.724126,2.35679,1.79176,156.49,156.526,174.714,223.796,156.059,154.708,154.728,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,311.979,312.054,349.901,453.315,311.084,308.271,308.313,0,0,93.925,0,0,0,0,0,0,0,0,0,93.925,0,0,0,0,0,0,0,34,41,46,52,48,48,50,49,44,72.75,107.875,161.813,155.625,186.969,180.188,224.906,208.5,652,2559.69,3.9259,21.5101,54.9273,28.0837,28.181,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,62,137,310,702,1605,2872,28,56,0,192,0,794,33.1813,43.3461,49.134,51.6985,51.7545,45.2511,43.2022,44.6644,39.6541,56.8444,65.9342,67.0299,64.9674,64.4917,64.8196,63.3925,65.9433,120.796,159.802,176.88,174.286,157.671,165.064,147.433,45.7083,65.1613,74.1455,71.9933,70.3141,72.6746,75.0915,74.4517,0.883604,0.925012,0.681189,0.419803,0.58673,0.731017,0.900953,0.731017,0.687858,0.572548,0.572007,0.419573,0.482492,0.447374,0.370493,0.459692,0.785183,0.707001,0.635456,0.513458,0.607197,0.599583,0.65622,0.652034,0.900038,0.911646,0.948309,0.97134,1.01796,0.964933,0.890795,0.984047,0.0526121,0.0557523,0.0682515,0.0941106,0.0563595,0.0444143,0.0692749,0.0589138,0.17991,0.171319,0.379649,0.523911,0.533724,0.796001,0.576448,0.838633,0.244665,0.312238,0.416766,0.634101,0.796894,1.13169,1.08352,1.28804,0.556902,0.501535,0.973223,1.42213,0.862591,0.759605,0.682715,0.759605,4.5,2.88889,1.625,1.18222,0.916667,0.488163,0.413194,0.303855,0.1625,0.140394,0.166667,0.106996,0.0601852,0.043786,0.0339506,0.0180801,0.0153035,0.0112539,0.00601852,0.00519977,0.46744,8.03111,8.02647,8.00313,8.00285,6.3154,6.21078,6.19773,6.17018,20.8971,20.791,20.7778,20.7536,20.7401,20.7323,20.732,20.667,3.51832,3.51269,3.46716,3.4668,2.78348,2.68018,2.66728,2.63738,0.910632,0.910563,0.866709,0.866664,0.629784,0.629121,0.412864,0.411309,9.28827,9.17827,8.47886,8.35635,8.30113,7.87841,7.87831,7.45825,23.2074,22.581,22.5806,22.1459,22.0751,22.0697,22.022,21.4069,5.34371,5.0254,4.72773,4.48488,4.45876,4.0305,4.02572,3.7756,4.06725,3.22666,3.19041,3.04253,3.02515,2.57857,2.57643,2.42982,4,10,2,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,8,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.04439,-0.84821,0.214286,5.42641,"117-81-7","BIS(2-ETHYLHEXYL)PHTHALATE","Di(2-ethylhexyl) phthalate","bis(2-ethylhexyl) benzene-1,2-dicarboxylate","CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC",-6.968,8343,"bis(2-ethylhexyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(2-ethylhexyl) ester","bis(2-ethylhexyl) benzene-12-dicarboxylate","bis(2-ethylhexyl) benzene-12-dicarboxylate","bis(2-ethylhexyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(2-ethylhexyl) ester","InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-1215-1619-20H5-1013-1417-18H21-4H3","BJQHLKABXJIVAM-UHFFFAOYSA-N","C24H38O4",390.6,"CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","https://pubchem.ncbi.nlm.nih.gov/compound/8343","Train"
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"Row649",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,8,0,0,0,0,8,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152.152,8.00799,19,11,19,11,1,0,0,80.7106,27.9557,1.47135,3,0.0340207,6.76157,1.69231,1.84908,14,36.4305,28,0.297093,12.9582,0.682008,19.0667,1.00351,19.4737,1.02493,24.104,1.26863,14.6748,0.772359,50,182,82,6,256,25,625,1367,529,2263,10.9375,17.0587,154,2.8,26.25,19.3286,122.667,0,172,9.66429,1.56756,266,864,8.94365,34.9548,411,109.292,109.322,124.581,108.93,107.792,107.81,167.688,2.37386,3.6494,3.64911,3.4884,3.6529,3.66382,3.66366,3.98677,1.62676,3.24875,15.2337,124.169,31.5,2.86364,8.26758,5.27439,4.23294,3.5728,2.45243,1.80934,0.751599,0.47949,0.302353,0.210165,0.136246,0.0904669,6.07311,3.09839,2.04914,1.33986,0.767521,0.46200600000000003,0.552101,0.281672,0.146367,0.0788154,0.04264,0.0231003,8.26758,5.27439,4.23294,3.5728,2.45243,1.80934,0.845016,34.0461,2.21363,55.4574,23.2989,7.92003,3.28048,1.63834,2.36196,101,53,4.81818,0.77686,4.90909,21,77,18,0.554978,0.343884,0.165635,0.0857524,1,2,0.628988,1.86763,2.38502,5.60681,131.176,863.449,3.45943,3.42947,1.93626,3.94379,2.39283,1.66782,17.3477,0.47745,0.680582,1.47986,1.47135,27.9557,0.34637,2.77657,0.325265,2.54233,48.3042,0.598487,1.7056,0.562019,3.74741,71.2008,0.882174,0.500514,0.828421,3.99767,75.9557,0.941087,0.250257,0.883744,3.99767,75.9557,0.941087,0.250257,0.883744,3.99767,75.9557,0.941087,0.250257,0.883744,2.2831,1.79176,20.6699,20.6761,23.8684,33.1649,20.5955,20.3622,20.3657,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,40.5898,40.6044,48.0921,70.2728,40.4148,39.866,39.8742,0,0,27.7143,0,0,0,0,0,0,0,0,0,27.7143,0,0,0,0,0,0,0,14,17,18,20,14,7,2,0,0,44.25,67.875,109.688,99,68.3438,17.7188,0,0,114,458.375,4.02083,3.88299,21.4174,11.16,11.456,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,56,128,291,665,1187,11,22,0,78,0,340,13.0274,16.7999,18.256,12.95,7.99765,4.01571,0.496448,0,12.5726,16.7645,17.702,14.5679,9.83212,5.38485,1.87158,0,20.4599,31.35,34.8902,36.7922,30.099,18.338,11.3628,0,17.8158,23.5998,23.4404,17.1691,10.945,5.74221,1.54864,0,0.730302,0.674096,0.356869,-0.0619825,0.0337656,-0.0689535,0,0,0.149736,0.221184,0.471942,0.653902,1.07217,0.634676,0,0,0.438944,0.600321,0.643384,0.678928,1.12223,0.0766993,0,0,0.751898,0.743889,0.935115,1.00593,1.1434,1.73231,0,0,0.112285,0.149742,0.143368,0.210755,0.176582,0.0219171,0,0,0.575392,0.351887,0.535123,0.970751,0.501868,2.09081,0,0,0.787806,0.695695,0.766156,1.33748,1.02392,2.32879,0,0,0.6855,0.79514,1.04614,1.4814,1.18917,0.750735,0,0,2.5,1.33333,0.6875,0.573333,0.236111,0,0,0,0,0,0.25,0.133333,0.06875,0.0573333,0.0236111,0,0,0,0,0,0.533028,8.02214,8.01132,8.00562,6.30685,6.16277,6.1467,5.994,5.98249,20.8899,20.7486,20.7279,20.5847,20.5814,20.4299,20.4116,20.2753,3.50338,3.48313,3.4718,2.77319,2.6277,2.61513,2.458,2.43636,1.41681,1.2377,1.22521,1.09629,1.07863,0.646689,0.621892,0.413956,9.09061,8.83917,8.51718,8.02669,7.13922,6.92533,5.60582,5.45132,23.1498,22.1327,21.8419,20.8148,20.7437,19.4061,19.2585,18.1368,5.2646,4.71893,4.33242,4.02404,3.50116,3.03616,1.9074,1.70304,4.02801,3.15365,2.75938,2.17587,1.83719,1.38071,0.91561,0.817641,1,0,0,0,0,0,0,3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,1,2,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.108058,0.545455,0.921733,"121-33-5","VANILLIN","4-Hydroxy-3-methoxybenzaldehyde","4-hydroxy-3-methoxybenzaldehyde","COc1cc(C=O)ccc1O",-1.141,1183,"4-hydroxy-3-methoxy-benzaldehyde","4-hydroxy-3-methoxybenzaldehyde","4-hydroxy-3-methoxybenzaldehyde","4-hydroxy-3-methoxybenzaldehyde","3-methoxy-4-oxidanyl-benzaldehyde","4-hydroxy-3-methoxy-benzaldehyde","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-510H1H3","MWOOGOJBHIARFG-UHFFFAOYSA-N","C8H8O3",152.15,"COC1=C(C=CC(=C1)C=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/1183","Train"
"Row650",0,0,0,0,1,0,0,0,0,0,0,7,1,5,0.416667,1,6,16,8,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,168.151,8.40756,20,12,20,12,1,0,0,86.4386,30.4386,1.52193,4,0.0277778,7.16704,1.63636,1.81712,16,41.5409,32.5,0.28648,13.673,0.683648,20.4235,1.02118,20.8907,1.04453,25.696,1.2848,15.2989,0.764944,56,214,96,7,327,28,782,1790,666,3156,11.9224,32.8481,195,2.95455,30.15,21.7571,157.667,0,227.5,10.8786,1.76789,323,1069,10.9548,43.6095,504,140.708,140.749,161.524,140.216,138.667,138.691,219.424,2.43817,3.46104,3.46072,3.28507,3.46486,3.4768,3.47662,3.82883,2.71454,3.44319,20.6459,62.9236,37.1667,3.09722,9.13783,5.64707,4.96276,3.87022,2.62623,1.93357,0.761486,0.470589,0.310173,0.203696,0.131312,0.084068,6.44297,3.25174,2.19178,1.42667,0.810656,0.4868,0.536915,0.270979,0.136986,0.0750881,0.0405328,0.0211652,9.13783,5.64707,4.96276,3.87022,2.62623,1.93357,0.812936,36.7298,2.27608,64.06,26.2647,8.87199,3.45075,1.8968,2.55125,112,59,4.91667,0.777778,5.75,25,90,18,0.575794,0.339254,0.154744,0.082582,1,2,0.597494,1.85539,2.45765,5.8669,162.205,1144.04,2.62581,3.55667,1.95915,4.01892,2.42754,1.72693,21.8048,0.513704,0.738109,1.5851,1.52193,30.4386,0.352141,2.8,0.331939,2.70869,54.1739,0.626733,1.61323,0.590778,3.74644,74.9288,0.866844,0.575489,0.817114,4.08418,81.6837,0.944991,0.237744,0.890778,4.08418,81.6837,0.944991,0.237744,0.890778,4.08418,81.6837,0.944991,0.237744,0.890778,2.30932,1.79176,24.3667,24.3746,28.373,39.7178,24.2731,23.9793,23.9837,1,0.997087,-0.473684,-5.02441,1.03488,1.14451,1.14286,47.7335,47.752,57.2196,84.4599,47.5113,46.8141,46.8246,0,0,30.9048,0,0,0,0,0,0,0,0,0,30.9048,0,0,0,0,0,0,0,16,19,20,23,19,10,3,0,0,47.25,72.375,118.688,118.125,88.5938,22.7813,0,0,134,524.313,3.91278,4.40096,23.2541,12.1557,12.4267,0,0,0,0,0,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,63,146,335,775,1371,12,24,0,88,0,390,14.3873,19.7944,20.948,15.8235,11.195,7.12912,1.11113,0.0281714,13.1871,17.7388,19.0313,16.2529,11.5333,6.73429,2.98551,0.494825,22.2355,33.403,38.0667,40.4647,35.272,22.5757,15.3498,3.49857,18.3816,24.5233,24.7472,18.9798,12.7478,6.99576,2.51697,0.526443,0.702025,0.641371,0.300455,-0.112147,-0.00796578,-0.0602308,0,0,0.101788,0.114152,0.492273,0.598163,0.342064,1.46632,0,0,0.458836,0.536116,0.675533,0.706212,0.707155,0.556529,0,0,0.664146,0.735505,0.871107,0.904727,1.08185,1.74805,0,0,0.162354,0.172213,0.17208,0.270713,0.25619,0.0333673,0,0,0.49798,0.400011,0.546372,0.805043,0.631556,1.75765,0,0,0.77615,0.810067,0.691751,1.16681,1.6136,1.55861,0,0,0.804981,0.843134,1.17967,1.59376,1.14698,0.535035,0,0,3,1.77778,0.8125,0.693333,0.409722,0,0,0,0,0,0.272727,0.161616,0.0738636,0.0630303,0.0372475,0,0,0,0,0,0.608485,8.02891,8.01133,8.00562,7.99913,6.30667,6.16224,6.14669,5.994,20.8899,20.7488,20.7279,20.5862,20.5814,20.4299,20.4118,20.2753,3.51544,3.48313,3.4718,3.45915,2.77282,2.62682,2.61511,2.458,1.23779,1.22636,1.09646,1.07889,0.651105,0.646576,0.621885,0.411839,9.17832,9.00955,8.51836,8.02778,8,7.13531,6.91129,5.60582,23.1545,22.1564,21.8421,20.9149,20.7437,19.4069,19.2752,18.1438,5.30137,4.91318,4.34407,4.06927,3.50128,3.46,3.02892,1.90735,4.04238,3.25408,2.76427,2.36367,1.83786,1.41521,0.988041,0.926191,1,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,2,0,0,0,0,0,0,0,2,0,0,0,0,0,2,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0.684129,0.5,0.925902,"121-34-6","4-HYDROXY-3-METHOXYBENZOIC ACID","Vanillic acid","4-Hydroxy-3-methoxybenzoic acid","COc1cc(ccc1O)C(O)=O",-2.05,8468,"4-hydroxy-3-methoxy-benzoic acid","4-hydroxy-3-methoxybenzoic acid","4-hydroxy-3-methoxybenzoic acid","4-hydroxy-3-methoxybenzoic acid","3-methoxy-4-oxidanyl-benzoic acid","vanillic acid","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-49H1H3(H1011)","WKOLLVMJNQIZCI-UHFFFAOYSA-N","C8H8O4",168.15,"COC1=C(C=CC(=C1)C(=O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/8468","Train"
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"Row657",0,0,0,0,1,0,0,0,0,0,0,7,1,5,0.416667,1,6,16,10,0,0,0,0,9,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166.179,7.55359,22,12,22,12,1,0,0,98.1075,31.604,1.43655,3,0.0240563,7.45472,1.71429,1.86121,15,42.3904,35,0.316373,14.6616,0.666436,21.8471,0.993048,22.2672,1.01215,27.72,1.26,16.4004,0.745472,54,194,84,6,268,27,844,1700,734,2668,12.2373,21.7945,210,3.18182,29.4202,21.2254,169.5,0,270.5,10.6127,2.21379,318,1051,11.3762,46.9333,506,153,153.048,177.316,152.424,150.616,150.643,244.363,2.25419,3.14973,3.14944,2.98965,3.15321,3.16407,3.16391,3.49016,2.00217,3.95002,12.8209,38.4829,31,2.58333,8.97469,5.77439,4.57459,3.91745,2.49885,1.73877,0.747891,0.481199,0.304972,0.217636,0.138825,0.0869385,7.03415,3.50024,2.22008,1.51112,0.844953,0.492208,0.586179,0.291686,0.148006,0.0839509,0.0469418,0.0246104,8.97469,5.77439,4.57459,3.91745,2.49885,1.73877,0.875059,37.4544,2.3619,61.8773,23.5098,8.91062,3.99841,2.14934,2.96903,138,72,6,1.16667,6.83333,26,108,24,0.553175,0.336152,0.147861,0.0726134,1,2,0.597494,2.29248,2.68515,5.82865,177.22,1224.02,2.85539,3.55117,1.95915,4.0708,2.64706,1.71259,22.0128,0.463561,0.688577,1.34804,1.43655,31.604,0.322136,3.02289,0.305619,2.18788,48.1333,0.490618,2.27155,0.465463,3.11808,68.5977,0.69921,1.34135,0.663359,3.39081,74.5977,0.760367,1.06863,0.72138,3.66353,80.5977,0.821525,0.795899,0.779402,3.66353,80.5977,0.821525,0.795899,0.779402,2.26382,1.79176,26.6398,26.6492,31.4325,44.764,26.5275,26.1749,26.1802,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,52.5297,52.5506,63.2202,93.4711,52.2788,51.4914,51.5033,0,0,33.3238,0,0,0,0,0,0,0,0,0,33.3238,0,0,0,0,0,0,0,15,18,18,20,18,14,4,0,0,44.25,64.875,104.063,104.625,97.875,21.9375,0,0,131,492.125,3.75668,4.07186,23.405,12.1555,12.3922,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,27,60,135,304,687,1237,12,24,0,84,0,360,14.4994,18.4868,18.9047,14.107,8.84236,6.55631,4.54191,2.00608,14.0912,18.4346,19.3813,17.0633,12.7672,8.37526,4.99695,3.26267,23.3563,38.1555,37.1387,41.4427,34.4034,26.7077,15.0616,12.7906,19.3018,25.2751,25.385,20.1841,15.0043,9.80276,5.29736,2.82891,0.739018,0.798006,0.419442,0.160704,0.0957134,0.417938,-0.235762,0.323806,0.188826,0.0910073,0.404032,0.717478,0.516887,0.02218,0.652726,4.83197,0.353428,0.439485,0.545095,0.803107,0.794871,0.459716,0.132637,3.80862,0.824772,0.81089,0.924308,0.963603,0.903167,1.24499,1.49972,1.32424,0.0931813,0.102324,0.10216,0.140887,0.224722,0.0937538,0.0203454,0,0.623806,0.454232,0.758133,0.636479,0.675947,0.961945,3.10447,0,0.70855,0.797871,0.87922,0.836594,1.3992,2.1525,3.16285,0,0.708601,0.680041,1.14102,1.41051,1.4065,0.235518,0.881839,0,2.5,1.55556,0.5,0.422222,0.326389,0.121633,0.03125,0,0,0,0.227273,0.141414,0.0454545,0.0383838,0.0296717,0.0110575,0.00284091,0,0,0,0.496095,8.0292,8.01093,8.00372,6.30785,6.16326,6.148,5.9958,5.99329,20.8896,20.7485,20.7275,20.5872,20.5814,20.5803,20.4295,20.4115,3.51605,3.4823,3.4684,2.7756,2.62901,2.618,2.46121,2.45743,1.232,1.22477,1.09708,1.08918,1.07559,0.626318,0.622388,0.41207,9.22667,8.95051,8.29762,8.17793,7.22474,7.12466,5.77209,5.61016,23.1377,22.1458,21.8042,20.9874,20.7433,20.6656,19.3548,19.2492,5.26069,4.92671,4.3026,3.88077,3.69474,3.41972,2.10352,1.91534,4.00144,3.25162,2.60674,2.49315,1.81147,1.6126,1.37654,1.0062,2,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.726595,0.5,1.78294,"121-98-2","P-ANISIC ACID, METHYL ESTER","Methyl 4-methoxybenzoate","methyl 4-methoxybenzoate","COC(=O)c1ccc(cc1)OC",-2.412,8499,"methyl 4-methoxybenzoate","4-methoxybenzoic acid methyl ester","methyl 4-methoxybenzoate","methyl 4-methoxybenzoate","methyl 4-methoxybenzoate","4-methoxybenzoic acid methyl ester","InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H1-2H3","DDIZAANNODHTRB-UHFFFAOYSA-N","C9H10O3",166.17,"COC1=CC=C(C=C1)C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/8499","Train"
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2)C(=C(C=C3OC)OC)Cl)OC","https://pubchem.ncbi.nlm.nih.gov/compound/441140","Train"
"Row696",0,0,0,0,1,0,0,0,0,0,0,2,1,4,0.333333,1,0,15,13,0,0,0,0,9,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,167.21,6.68841,25,12,25,12,1,1,0,116.096,37.4614,1.49845,3,0.0255155,7.33694,1.69412,1.84303,15,41.4036,32.1667,0.281631,15.7599,0.630397,24.3569,0.974275,24.7652,0.990607,31.104,1.24416,17.4756,0.699023,56,158,104,7,252,26.5,780,1436,670,2019,11.9465,23.8956,193,2.92424,30.1833,21.7619,164.5,0,221,10.881,1.97725,301,964,12.073,47.1714,442,162.792,162.842,188.702,162.045,160.349,160.074,252.038,2.47599,3.17991,3.1796,3.00956,3.18467,3.19445,3.19665,3.48953,2.43532,3.53606,14.4471,26.5739,31.4167,2.61806,9.0271,5.68427,5.01218,3.50547,2.86982,1.97514,0.752258,0.473689,0.313262,0.194749,0.136658,0.0987572,7.00673,4.14683,3.12039,2.22024,1.59131,1.06125,0.583894,0.345569,0.195024,0.123347,0.0757766,0.0530627,9.0271,5.68427,5.01218,3.50547,2.86982,1.97514,1.03671,35.7334,2.29064,63.9148,22.655,9.24548,3.7064,2.32296,2.85562,108,57,4.75,0.791667,5.5,21,134,20,0.560913,0.313675,0.173525,0.081954,1,2,0.597494,1.85539,2.41214,5.87629,159.201,1134.12,2.9183,3.556,1.5511,3.94975,2.36307,1.73131,21.6981,0.526534,0.745585,1.69356,1.49845,37.4614,0.322675,3.1454,0.3117,2.57732,64.433,0.554996,2.06654,0.53612,2.96489,74.1222,0.638454,1.67897,0.61674,3.46346,86.5866,0.745817,1.18039,0.720451,3.68386,92.0964,0.793275,0.96,0.766296,3.68386,92.0964,0.793275,0.96,0.766296,2.33441,1.79176,27.9438,27.9524,32.4398,43.6605,27.8135,27.5303,27.4766,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,55.2447,55.2637,65.2132,90.1553,54.9483,54.3313,54.196,0,0,33.0095,0,0,0,0,0,0,0,0,0,33.0095,0,0,0,0,0,0,0,16,18,21,20,12,8,4,0,0,25,30,33,18,14,6,0,0,123,173,1.4065,0.563774,23.3201,12.1866,12.4352,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,62,148,334,799,1395,12,24,0,88,0,396,14.2811,20.8496,19.5993,17.6802,12.2357,4.55409,0.67166,0.0281714,15.3044,22.5707,26.4007,23.5141,17.1602,9.41614,3.22391,0.494825,25.8949,46.246,64.6449,60.0223,50.324,35.4675,17.2051,3.49857,16.0683,22.8775,27.0767,25.006,18.267,9.89657,3.3646,0.526443,0.349045,0.633742,0.617592,0.168034,-0.34169,-0.86148,0,0,0.608859,0.563511,0.428396,0.538101,0.864209,1.20194,0,0,0.839121,0.70566,0.70896,0.674056,0.770178,0.797293,0,0,0.846024,1.00856,0.878559,0.965546,1.09268,1.25287,0,0,0.111251,0.0468519,0.0865807,0.0942316,0.0890212,0.0728747,0,0,0.212427,0.533073,0.581842,0.649249,0.630721,0.840896,0,0,0.552743,0.818102,0.992292,0.975513,0.679011,0.57837,0,0,1.41861,0.394931,0.753265,1.88831,2.84413,3.70866,0,0,3.5,1.11111,0.875,0.622222,0.180556,0.08,0,0,0,0,0.318182,0.10101,0.0795455,0.0565657,0.0164141,0.00727273,0,0,0,0,0.57899,8.02888,8.00303,7.01129,6.33048,6.19595,6.098,6.09291,5.96194,20.9106,20.7764,20.6775,20.6745,20.5911,20.4836,20.4795,20.3854,3.51608,3.46717,2.95044,2.79978,2.66519,2.568,2.56126,2.3975,1.162,0.976587,0.964,0.873891,0.740286,0.625548,0.413845,-0.0083523,9.26699,8.56374,7.86893,7.73205,7.22289,7,6.71216,5.08609,22.9017,22.3116,21.5795,21.5077,21.2016,19.7488,19.5795,18.8475,5.18889,4.72521,4.20205,3.78569,3.47,3.12344,2.9476,1.51758,3.49971,2.9355,2.79605,2.064,2.04734,1.47594,1.09988,0.778474,0,0,0,0,5,0,1,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,1,3,2,2,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.154271,0,1.85404,"126-52-3","Cyclohexanol, 1-ethynyl-, carbamate","Ethinamate","1-ethynylcyclohexyl carbamate","C#CC1(CCCCC1)OC(N)=O",-1.825,0,"--","--","--","--","--","--","--","--","--",0,"--","--","Train"
"Row697",0,0,0,0,0,0,0,0,0,0,0,1,0,15,0.9375,1,0,17,27,0,0,0,0,12,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,266.322,6.05277,44,17,43,16,0,0,0,240.215,60.8135,1.38212,2,0.0078125,9.70406,1.65854,1.76973,18,72.3116,72.4706,0.311352,25.5427,0.580516,42.3569,0.962656,42.6964,0.970372,54.392,1.23618,24.0996,0.547719,68,183.309,96,3,322.309,37.6667,2260,3157.86,1936,3441.67,17.6652,84.1368,616,4.52941,45.906,29.7236,616,-32.4373,1050.5,14.8618,2.90436,616,2101,29.7236,136,616,438.2,436.649,636.847,542.344,529.334,538.861,860.895,3.94584,1.95913,1.96239,1.5991,1.69774,1.71775,1.68795,2.26164,4.96545,5.29444,22.4157,184.326,37.3117,2.19481,12.9853,8.18198,6.18198,4.15165,2.78033,1.81066,0.76384,0.511374,0.343443,0.230647,0.154463,0.100592,12.3386,8.17824,5.67657,3.73828,2.3556,1.7668,0.7258,0.51114,0.315365,0.207682,0.130867,0.0981556,12.8186,7.66176,5.32843,3.37132,2.10355,1.20711,1.53342,59.1755,2.90113,90.9975,28.2027,16.987,11.0989,9.66717,11.0904,236,131,7.70588,1.37024,15.0311,46,450,55,0.510504,0.265393,0.128732,0.0736617,1,2,0.480878,2.49808,3.18227,6.87005,432.788,4231.95,2.68897,4.04514,0.978015,4.1372,3.00055,1.93542,67.0397,0.668423,1.03326,1.86293,1.38212,60.8135,0.253163,4.07731,0.253163,1.67713,73.7939,0.3072,3.7823,0.3072,2.9405,129.382,0.538609,2.51893,0.538609,3.21322,141.382,0.588564,2.24621,0.588564,3.21322,141.382,0.588564,2.24621,0.588564,3.21322,141.382,0.588564,2.24621,0.588564,2.25524,0.0000000000000224265,56.1158,55.9447,78.8868,105.446,67.7773,66.2796,67.3564,1.6,1.6093,-0.418129,-4.71622,0.8705,1.00099,0.929265,111.492,111.166,158.192,215.608,134.684,131.558,133.784,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,18,18,18,18,12,9,6,3,21,21,21,21,12,9,6,3,153,169,1.10458,0.180408,32.4218,17.2519,17.2519,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,34,70,154,328,739,1358,17,32,0,104,0,404,29.002,32.4488,31.2516,32.1722,31.1751,27.0469,18.2085,13.7853,24.0348,32.2234,33.8443,32.6646,31.7348,33.6419,34.4189,32.4462,43.3534,84.6772,97.1866,99.0495,88.4759,85.4902,102.031,90.9891,23.9984,32.0623,34.0775,31.8026,30.942,32.7048,33.7055,33.3282,0.597224,0.714814,0.521403,0.521403,0.676164,0.492772,1.03598,1.03598,0.739836,0.488433,0.409545,0.340118,0.454566,0.707085,1.3333,1.42196,0.772354,0.585597,0.454911,0.40111,0.598578,0.67721,1.35392,1.41502,1.05978,0.945681,0.908894,0.911977,0.910661,0.709002,0.626163,0.638501,0.6704,0.57386,0.597111,0.589314,0.522844,0.00574407,0.00588206,0.00784275,0.30786,0.267643,0.841416,0.9775,0.721237,1.05465,0.07262,0.0968267,0.244632,0.448359,0.862296,1.03791,0.962818,1.10839,0.167628,0.223504,1.61742,0.467409,1.17265,1.17265,0.997214,0.750868,0,0,3,1.33333,0.75,0.48,0.333333,0.122449,0.09375,0.0740741,0.06,0,0.1875,0.0833334,0.046875,0.03,0.0208333,0.00765306,0.00585937,0.00462963,0.00375,0,0.390434,15.0106,8.00405,8.0039,8.0039,7.99262,6.17444,6.16331,6.16331,24.4366,20.7551,20.7436,20.7436,20.6446,20.6446,20.6446,20.5143,3.52198,3.4689,3.4689,3.4649,2.64345,2.6326,2.6326,2.53079,1.0072,0.902029,0.902029,0.901567,0.638497,0.638497,0.616437,0.416071,15.6583,8.49889,8.49889,8.32863,7.68307,7.49592,7.49592,7.39113,24.9256,22.2174,22.2174,22.2145,21.2545,21.2545,21.2478,20.0265,5.31502,4.38545,4.38545,4.13235,3.7767,3.7767,3.66119,2.86733,3.49572,2.76973,2.76973,2.67028,1.97852,1.97852,1.79005,1.42137,3,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,6,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.691923,0,2.01556,"126-73-8","TRIBUTYLPHOSPHATE","Tributyl phosphate","tributyl phosphate","CCCCOP(=O)(OCCCC)OCCCC",-2.978,31357,"tributyl phosphate","phosphoric acid tributyl ester","tributyl phosphate","tributyl phosphate","tributyl phosphate","phosphoric acid tributyl ester","InChI=1S/C12H27O4P/c1-4-7-10-14-17(1315-11-8-5-2)16-12-9-6-3/h4-12H21-3H3","STCOOQWBFONSKY-UHFFFAOYSA-N","C12H27O4P",266.31,"CCCCOP(=O)(OCCCC)OCCCC","https://pubchem.ncbi.nlm.nih.gov/compound/31357","Train"
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7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6917-18H7-810H21-4H3/t17-18+/m1/s1","AKNNEGZIBPJZJG-MSOLQXFVSA-N","C22H23NO7",413.4,"CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3","https://pubchem.ncbi.nlm.nih.gov/compound/275196","Train"
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"Row705",0,0,0,0,1,0,0,0,0,0,0,8,1,6,0.428571,2,6,19,10,0,0,0,0,10,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,194.19,8.09123,24,14,24,14,1,0,0,110.039,35.6005,1.48336,4,0.0138889,8.55333,1.68,1.84218,20,52.0802,42.1429,0.265675,16.3764,0.68235,24.1725,1.00719,24.6964,1.02901,30.528,1.272,18.1316,0.755482,64,246,112,7,352,32,1164,2468,1012,4137,13.8856,49.558,295,3.24176,38.1095,26.3881,257.5,0,366,13.194,2.14695,491,1866,15.1411,61.3507,750,222.417,222.479,253.732,221.675,219.346,219.381,343.969,2.58124,3.16837,3.16805,2.99539,3.17213,3.18386,3.18369,3.56777,2.21667,4.22463,20.998,77.1293,39.6667,2.83333,10.552,6.70191,5.38323,4.62456,3.20674,2.44274,0.753717,0.478708,0.299068,0.201068,0.123336,0.0872407,7.94239,3.96034,2.52875,1.73768,1.05903,0.636608,0.567314,0.282882,0.140486,0.0755514,0.0407319,0.022736,10.552,6.70191,5.38323,4.62456,3.20674,2.44274,0.848645,43.5969,2.46849,80.8985,27.303,10.5735,4.6523,2.26284,3.51367,148,78,5.57143,0.77551,7.26531,29,184,28,0.555952,0.35188,0.179801,0.0936895,0.75,2,0.543908,1.84237,2.56635,6.339,233.538,1870.01,2.52164,3.77758,1.95021,4.41643,2.54523,1.83245,27.5477,0.504711,0.725333,1.59015,1.48336,35.6005,0.323526,3.10161,0.305344,2.28416,54.8198,0.498185,2.3008,0.470187,3.02206,72.5293,0.659123,1.56291,0.62208,3.18872,76.5293,0.695474,1.39624,0.656388,3.18872,76.5293,0.695474,1.39624,0.656388,3.18872,76.5293,0.695474,1.39624,0.656388,2.34292,1.79176,32.9944,33.0047,38.2362,53.4999,32.8721,32.4882,32.494,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,64.9889,65.0122,76.9462,112.723,64.7093,63.832,63.8452,0,0,38.7048,0,0,0,0,0,0,0,0,0,38.7048,0,0,0,0,0,0,0,18,23,26,28,20,14,8,6,4,54.75,85.875,131.813,113.625,120.469,75.9375,83.5313,45.5625,176,783.656,4.45259,6.85161,27.2448,14.1426,14.3834,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,32,73,170,396,927,1626,14,28,0,100,0,442,16.8315,22.2612,24.6843,24.2913,20.6696,9.66384,3.09733,0.545787,15.806,20.9455,23.1466,22.2631,18.6654,14.3449,8.31513,2.85255,25.7571,42.1178,41.5956,50.7528,45.7711,38.6663,34.6983,10.8592,21.5504,28.67,30.3816,25.37,20.6405,16.1995,8.43157,2.96636,0.66194,0.801816,0.380635,-0.10276,0.187082,0.0371892,0.307155,0,0.224759,0.0562145,0.132452,0.293796,0.604181,1.09676,5.62657,0,0.368966,0.428568,0.341726,0.436526,0.777134,0.788047,4.42006,0,0.774937,0.768481,0.831059,0.919633,1.18248,1.32808,1.32959,0,0.110089,0.111026,0.142882,0.206609,0.113578,0.0452586,0,0,0.573269,0.35259,0.819753,0.752901,0.802086,2.6252,0,0,0.602375,0.726136,1.03744,0.920252,1.33262,3.03396,0,0,0.812397,0.624716,1.19176,1.78056,0.910904,0.777741,0,0,2.5,2,1.125,0.702222,0.472222,0.120816,0,0,0,0,0.192308,0.153846,0.0865385,0.0540171,0.0363248,0.00929356,0,0,0,0,0.532328,8.03137,8.02673,8.00385,8.00361,6.3145,6.17019,6.15792,6.00537,20.896,20.7536,20.7401,20.6106,20.5829,20.5804,20.5609,20.4184,3.51872,3.51315,3.46856,3.46826,2.78268,2.6374,2.62628,2.46477,1.21357,1.09156,1.09003,1.07315,0.626587,0.626006,0.412856,0.411284,9.2774,9.16224,8.44012,8.26486,8.24275,7.32103,7.26314,5.83405,23.2073,22.1451,22.0265,21.198,20.829,20.7076,20.5515,19.2549,5.33615,4.98963,4.67018,3.92987,3.90901,3.67085,3.63614,2.14132,4.06642,3.16213,3.14029,2.46224,2.2571,1.67719,1.59152,1.45487,2,0,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.696088,0.428571,2.00459,"131-11-3","DIMETHYL PHTHALATE","Dimethyl phthalate","dimethyl benzene-1,2-dicarboxylate","COC(=O)c1ccccc1C(=O)OC",-1.686,8554,"dimethyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dimethyl ester","dimethyl benzene-12-dicarboxylate","dimethyl benzene-12-dicarboxylate","dimethyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dimethyl ester","InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H1-2H3","NIQCNGHVCWTJSM-UHFFFAOYSA-N","C10H10O4",194.18,"COC(=O)C1=CC=CC=C1C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/8554","Train"
"Row706",0,0,0,0,1,0,0,0,0,0,0,8,1,10,0.555556,2,6,23,18,0,0,0,0,14,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,250.298,6.95273,36,18,36,18,1,0,0,186.117,49.7557,1.3821,4,0.00347222,11.3259,1.74194,1.87614,24,76.5301,72.1111,0.27517,23.1902,0.644171,35.2941,0.980392,35.8704,0.996401,44.992,1.24978,25.0338,0.695384,80,262,132,7,392,40,2528,4416,2288,6477,18.1255,82.4621,649,4.24183,53.5481,34.7666,595.5,0,1048.5,17.3833,3.3418,973,4455,22.7609,111.341,1518,520.75,520.908,600.697,518.858,512.91,513,820.833,2.49364,2.26504,2.26482,2.14385,2.26768,2.2759,2.27577,2.54043,2.15195,4.77264,25.1938,144.126,45.6667,2.53704,13.3805,8.70191,6.85119,5.3627,4.08159,3.21801,0.743359,0.483439,0.311418,0.198619,0.12755,0.0893893,10.7708,6.13541,3.81742,2.24145,1.38414,0.879826,0.598379,0.340856,0.173519,0.0830168,0.0432543,0.0244396,13.3805,8.70191,6.85119,5.3627,4.08159,3.21801,1.02257,55.1826,2.9516,112.758,41.0586,14.5541,7.74933,4.36127,6.26582,284,148,8.22222,1.18519,13.2346,49,416,58,0.536111,0.312573,0.171193,0.0985968,0.833333,2,0.463325,2.41938,3.11221,7.04433,476.168,4571.77,3.16992,4.13113,1.83659,4.74436,3.01438,1.96835,41.4733,0.421523,0.638439,1.21653,1.3821,49.7557,0.267335,3.78782,0.257973,2.25163,81.0586,0.435525,2.9183,0.420272,3.57243,128.608,0.691003,1.59749,0.666803,3.68354,132.608,0.712494,1.48638,0.687542,3.53049,127.098,0.682891,1.63943,0.658975,3.68354,132.608,0.712494,1.48638,0.687542,2.35053,1.79176,61.3286,61.3476,70.9768,97.5633,61.1012,60.3869,60.3977,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,121.657,121.698,142.427,200.85,121.168,119.629,119.652,0,0,53.9103,0,0,0,0,0,0,0,0,0,53.9103,0,0,0,0,0,0,0,22,27,32,36,30,28,22,17,12,58.75,93.875,143.813,131.625,154.969,121.688,138.656,94.125,282,1190.16,4.22041,10.2399,35.2468,18.1167,18.2832,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,40,89,204,468,1087,1924,18,36,0,124,0,522,21.5028,28.2404,30.6077,31.6549,30.2843,21.1597,18.3282,13.0347,22.6197,30.6981,32.8697,30.8863,29.211,29.1231,28.0168,22.3522,37.2389,64.6319,76.6121,75.1608,65.4243,64.1296,69.2475,65.7545,28.4527,38.5218,40.4506,34.9966,32.753,34.3613,32.7121,24.6069,0.784136,0.855896,0.546719,0.171606,0.396543,0.622443,0.520244,0.217317,0.63555,0.335316,0.128467,0.169273,0.351041,0.61326,0.829089,1.10413,0.715412,0.503477,0.292862,0.352144,0.552543,0.874605,0.996746,0.949066,0.852746,0.874528,0.881737,0.927783,1.05995,0.947224,1.02058,1.21454,0.0810757,0.0768739,0.105626,0.14569,0.0682156,0.0673994,0.0770079,0.0287562,0.24529,0.308051,0.677366,0.677953,0.735078,0.880846,1.02356,1.62605,0.246033,0.451013,0.805056,0.882915,1.13475,1.42714,1.61562,1.97138,0.724068,0.647847,1.231,1.73214,0.923722,0.60418,0.610699,0.668423,2.5,2,1.375,0.862222,0.472222,0.243265,0.180556,0.0655077,0.02,0.0165289,0.147059,0.117647,0.0808824,0.050719,0.0277778,0.0143097,0.0106209,0.00385339,0.00117647,0.00097229,0.455018,8.03108,8.02647,8.00313,8.00285,6.31468,6.1702,6.15794,6.15048,20.8963,20.7536,20.7401,20.7318,20.7261,20.6106,20.5795,20.5794,3.51825,3.51269,3.46715,3.4668,2.78282,2.6375,2.62635,2.61894,1.07515,1.07192,0.922831,0.922576,0.629877,0.629191,0.412881,0.411309,9.28676,9.17581,8.46451,8.32218,8.28065,7.34346,7.2893,7.22177,23.2074,22.1514,22.0634,22.0246,21.9953,21.1781,20.7437,20.6462,5.3421,5.01423,4.69779,4.16669,4.1632,3.67701,3.64783,3.4657,4.0671,3.18504,3.15407,2.63261,2.62696,2.36378,2.11308,1.46225,2,4,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.763496,0.333333,3.11248,"131-16-8","DIPROPYL PHTHALATE","Dipropyl phthalate","dipropyl benzene-1,2-dicarboxylate","CCCOC(=O)c1ccccc1C(=O)OCCC",-3.365,8559,"dipropyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dipropyl ester","dipropyl benzene-12-dicarboxylate","dipropyl benzene-12-dicarboxylate","dipropyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid dipropyl ester","InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H3-49-10H21-2H3","MQHNKCZKNAJROC-UHFFFAOYSA-N","C14H18O4",250.29,"CCCOC(=O)C1=CC=CC=C1C(=O)OCCC","https://pubchem.ncbi.nlm.nih.gov/compound/8559","Train"
"Row707",0,0,0,0,1,0,0,0,0,0,0,10,1,8,0.444444,4,6,25,14,0,0,0,0,14,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,246.266,7.69583,32,18,32,18,1,0,0,160,45.3941,1.41856,4,0.00347222,11.3259,1.74194,1.87614,24,76.5301,72.1111,0.27517,21.7833,0.680727,31.6706,0.989706,32.3077,1.00962,40.192,1.256,24.7782,0.774319,80,278,132,7,402,40,2528,4828,2288,7883,18.1255,82.4621,649,4.24183,53.5481,34.7666,595.5,0,1048.5,17.3833,3.3418,973,4455,22.7609,111.341,1518,503.75,503.908,583.697,501.858,495.91,496,803.833,2.49364,2.32835,2.32813,2.20716,2.33098,2.3392,2.33908,2.60374,2.24902,4.70471,26.147,187.563,48.6667,2.7037,13.3805,8.70191,6.85119,5.3627,4.08159,3.21801,0.743359,0.483439,0.311418,0.198619,0.12755,0.0893893,9.92552,5.35419,3.31986,2.03145,1.26384,0.781291,0.551418,0.297455,0.150903,0.0752389,0.0394951,0.0217025,13.3805,8.70191,6.85119,5.3627,4.08159,3.21801,0.892365,55.1826,2.9516,112.758,35.5489,14.0366,7.3291,4.06201,5.71532,284,148,8.22222,1.18519,13.2346,49,416,58,0.536111,0.312573,0.171193,0.0985968,0.833333,2,0.463325,2.41938,3.11221,7.04433,476.168,4571.77,3.16992,4.13113,1.53049,5.05464,3.01438,1.96835,41.4733,0.421523,0.638439,1.21653,1.41856,45.3941,0.283713,3.58144,0.268393,2.3496,75.1873,0.46992,2.6504,0.444545,3.625,116,0.725,1.375,0.685851,3.75,120,0.75,1.25,0.709501,3.75,120,0.75,1.25,0.709501,3.75,120,0.75,1.25,0.709501,2.35053,1.79176,58.782,58.801,68.4479,95.0823,58.5542,57.8385,57.8492,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,116.564,116.605,137.369,195.888,116.073,114.532,114.556,0,0,53.9103,0,0,0,0,0,0,0,0,0,53.9103,0,0,0,0,0,0,0,22,27,32,36,30,28,22,17,12,60.75,95.875,149.813,137.625,166.969,144.188,161.906,127.5,282,1419.69,5.03435,12.828,35.2468,18.1167,18.2832,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,40,89,204,468,1087,1924,18,36,0,124,0,522,21.1671,27.6947,30.1318,31.2353,29.7251,20.4326,17.4748,11.8739,21.2129,27.8455,30.179,29.1852,27.3013,26.51,24.2522,17.7906,33.498,53.7727,61.6258,67.1717,59.0633,55.8981,58.146,47.7846,29.624,37.6105,39.2761,34.8861,33.1421,35.3192,32.1244,21.9372,0.652787,0.589577,0.334696,0.0440755,0.383972,0.844984,0.652591,0.165358,0.549933,0.393171,0.185044,0.255787,0.492268,0.746463,0.945374,1.11693,0.677365,0.585949,0.3282,0.391326,0.621774,0.889012,1.03138,0.889301,0.837559,0.885403,0.899242,0.941278,1.08742,0.923112,0.941059,1.13945,0.0982729,0.0990239,0.124683,0.166288,0.0680578,0.0425119,0.0837483,0.0565036,0.356646,0.27695,0.693574,0.628669,0.608145,0.748915,0.507662,1.16939,0.456643,0.492495,0.819084,0.762802,0.903997,1.0508,0.720705,1.22144,0.671959,0.718182,1.15021,1.59523,0.86543,0.290879,0.781056,1.3632,2.5,2,1.375,0.862222,0.472222,0.243265,0.180556,0.0655077,0.02,0.0165289,0.147059,0.117647,0.0808824,0.050719,0.0277778,0.0143097,0.0106209,0.00385339,0.00117647,0.00097229,0.455018,8.03108,8.02647,8.00313,8.00285,6.31489,6.23466,6.22978,6.17018,20.8965,20.8149,20.8099,20.7536,20.7401,20.6106,20.5805,20.5798,3.51826,3.51269,3.46716,3.4668,2.783,2.70396,2.69919,2.63737,1.20645,1.07437,1.04239,1.0407,0.630378,0.629717,0.412883,0.41131,9.28797,9.17774,8.47303,8.34131,8.29195,7.57848,7.57708,7.31354,23.2074,22.3387,22.3385,22.1415,22.0231,21.185,20.773,20.6673,5.34327,5.02126,4.71171,4.31674,4.30602,3.70436,3.70012,3.64263,4.06741,3.25202,3.21429,3.0469,3.02376,2.43848,2.20234,1.61195,0,2,0,0,0,0,0,4,2,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,2,0,0,0,0,0,0,0,0,2,2,0,0,2,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.763496,0.333333,2.95017,"131-17-9","DIALLYLPHTHALATE","Diallyl phthalate","diprop-2-en-1-yl benzene-1,2-dicarboxylate","C=CCOC(=O)c1ccccc1C(=O)OCC=C",-3.131,8560,"diallyl benzene-12-dicarboxylate","benzene-12-dicarboxylic acid bis(prop-2-enyl) ester","bis(prop-2-enyl) benzene-12-dicarboxylate","bis(prop-2-enyl) benzene-12-dicarboxylate","bis(prop-2-enyl) benzene-12-dicarboxylate","benzene-12-dicarboxylic acid diallyl ester","InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H1-29-10H2","QUDWYFHPNIMBFC-UHFFFAOYSA-N","C14H14O4",246.26,"C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C","https://pubchem.ncbi.nlm.nih.gov/compound/8560","Train"
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"Row726",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",-0.563,8738,"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","Train"
"Row727",0,0,0,0,1,0,0,0,0,0,0,2,1,5,0.416667,2,0,14,10,0,0,0,0,7,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174.155,7.91615,22,12,22,12,1,0,0,98.1075,33.6271,1.5285,5,0.032075,6.87936,1.56522,1.77408,17,41.1262,31.3333,0.274406,14.0912,0.640509,22.6235,1.02834,23.0769,1.04895,28.472,1.29418,14.453,0.656955,58,208,106,8,309,29,754,1784,634,3274,11.7648,49.7192,188,2.84848,30.65,22.1619,150,0,211,11.081,1.62286,318,1025,10.8,42.7619,494,162.25,162.284,179.566,161.84,160.552,160.571,228.318,2.53286,3.26945,3.26914,3.0994,3.27314,3.28468,3.28451,3.62793,2.84722,3.37999,29.8942,108.555,41.8333,3.48611,9.30097,5.51974,5.28919,4.08701,2.58578,1.98183,0.77508,0.459979,0.311129,0.204351,0.123132,0.0825761,6.21361,3.5028,2.74971,1.81983,1.10502,0.684854,0.517801,0.2919,0.161748,0.0909916,0.0526201,0.0285356,9.30097,5.51974,5.28919,4.08701,2.58578,1.98183,0.875701,36.0052,2.21449,65.642,25.0195,9.34855,3.32741,1.90925,2.59221,110,58,4.83333,0.694444,5.55556,24,88,16,0.600794,0.346928,0.147668,0.0820078,0.5,2,0.597494,1.55459,2.3823,5.87842,157.231,1105.14,2.58496,3.55962,1.9183,3.72331,2.37084,1.73066,21.7647,0.539794,0.765398,1.70474,1.5285,33.6271,0.342758,2.93093,0.333373,2.72013,59.8428,0.609972,1.7393,0.593272,3.57262,78.5977,0.801139,0.886808,0.779205,4.15239,91.3526,0.931148,0.30704,0.905654,4.36852,96.1075,0.979614,0.0909091,0.952793,4.36852,96.1075,0.979614,0.0909091,0.952793,2.34292,1.79176,27.8317,27.8381,31.0898,40.4007,27.7553,27.5154,27.519,1.25,1.24636,-0.592106,-6.10574,1.2936,1.43064,1.42857,54.6773,54.6937,63.0319,87.1663,54.4811,53.8649,53.8742,0,0,31.981,0,0,0,0,0,0,0,0,0,31.9809,0,0,0,0,0,0,0,17,20,21,24,19,10,0,0,0,30,35,46,38,22,0,0,0,135,219,1.62222,0.94714,23.078,12.1593,12.4451,0,0,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,29,66,156,362,852,1489,12,24,0,92,0,420,14.6109,22.1158,24.666,17.8738,12.8625,4.65306,0.35649,0.00704285,13.6899,20.7348,23.9086,18.9509,10.8728,4.47882,1.12534,0.123706,24.8557,40.9372,60.9852,61.5545,42.6942,21.5234,6.55413,0.874641,15.4069,22.9117,25.5668,19.2376,10.2393,3.88542,1.00447,0.131611,0.805147,0.606239,0.260376,-0.0316679,-0.0900255,0.0288509,0,0,0.536832,0.68813,0.831459,0.638203,0.720984,0.953221,0,0,0.996676,0.997045,0.842937,0.62248,0.386976,0.308662,0,0,0.667962,0.782894,0.923164,0.940913,1.31309,1.64167,0,0,0.145103,0.150916,0.160542,0.2515,0.136125,0.00921236,0,0,0.226409,0.318317,0.450738,0.368177,0.267502,0.156759,0,0,0.518886,0.562185,0.511929,0.558159,0.461308,0.354773,0,0,0.898458,0.999801,1.33833,1.6143,0.84505,0.109549,0,0,3.5,2,1,0.924444,0.236111,0,0,0,0,0,0.318182,0.181818,0.0909091,0.0840404,0.0214646,0,0,0,0,0,0.696414,8.02899,8.00842,8.00494,8.00456,7.99911,6.26727,6.13393,6.08553,20.8507,20.7215,20.6704,20.5861,20.4894,20.4404,20.3137,14.7111,3.51547,3.47642,3.47098,3.4695,3.45914,2.73375,2.59715,2.55132,1.08061,1.00984,0.925074,0.651142,0.643171,0.634089,0.622203,0.411829,9.1445,8.84629,8.48275,8.30048,8,7.82677,6.733,6.58359,22.9361,22.0463,21.6359,20.9118,19.7131,19.4445,18.3789,14.7102,5.16547,4.81152,4.27639,4.06015,3.75555,3.46,2.91567,2.64477,3.74398,3.00505,2.48338,2.23117,1.37887,1.27719,0.99113,0.922457,0,0,0,0,1,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,5,0,1,0,0,0,0,0,3,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,4,1,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,2.63593,0,-0.292188,"138-59-0","SHIKIMIC ACID","Shikimic acid","(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid","OC(=O)C1C[C@@H](O)[C@H](O)[C@H](O)C=1",-0.065,8742,"(3R4S5R)-345-trihydroxycyclohexene-1-carboxylic acid","(3R4S5R)-345-trihydroxy-1-cyclohexenecarboxylic acid","(3<I>R</I>4<I>S</I>5<I>R</I>)-345-trihydroxycyclohexene-1-carboxylic acid","(3R4S5R)-345-trihydroxycyclohexene-1-carboxylic acid","(3R4S5R)-345-tris(oxidanyl)cyclohexene-1-carboxylic acid","(3R4S5R)-345-trihydroxycyclohexene-1-carboxylic acid","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h14-68-10H2H2(H1112)/t4-5-6-/m1/s1","JXOHGGNKMLTUBP-HSUXUTPPSA-N","C7H10O5",174.15,"C1C(C(C(C=C1C(=O)O)O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/8742","Train"
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"Row750",0,0,0,1,1,0,0,0,0,0,0,13,2,5,0.277778,2,11,25.5,11,0,0,0,0,9,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,271.342,9.6908,28,17,29,18,2,0,0,134.606,56.0229,2.00082,6,0.00347222,11.3259,1.77391,1.94688,22,70.0863,62.9412,0.273001,19.7045,0.703731,28.0784,1.0028,28.6883,1.02458,35.36,1.26286,22.5705,0.806089,88,248.507,172,13,496.382,38,2267,3929.34,2209,6279.17,17.0761,60.8276,535,3.93382,51.4524,34.6539,437.867,21.7388,823,17.3269,3.22937,830,3549,16.5423,92.0429,1867,285.186,285.172,439.461,394.302,383.785,395.878,325.925,1.84787,3.12684,3.12668,2.65755,2.82204,2.85902,2.81594,3.40415,5.49351,5.10836,27.3059,57.7982,44.0463,2.59096,12.4663,7.97116,7.93375,5.73922,4.46259,3.02419,0.733309,0.442842,0.305144,0.191307,0.123961,0.079584,11.3224,7.732,7.28677,5.03278,3.83243,2.54377,0.666025,0.429556,0.280261,0.167759,0.106456,0.0669414,12.0639,7.15159,6.56344,4.58962,3.33318,2.19511,1.28867,62.6984,2.87961,113.875,42.2676,12.0144,4.42968,2.80948,3.13057,267,129,7.58824,1.25952,9.93772,44,322,45,0.598109,0.322125,0.155608,0.079165,1,2,0.480878,2.46924,3.02149,6.86099,410.923,3670.63,3.61687,4.05924,2.06356,4.91312,2.92108,1.92666,28.4474,0.320458,0.486219,0.920708,2.00082,56.0229,0.416199,2.80654,0.385527,3.22141,90.1996,0.670101,1.58594,0.620717,4.06611,113.851,0.84581,0.741246,0.783477,4.03558,112.996,0.83946,0.771773,0.777595,4.20897,117.851,0.875526,0.598389,0.811004,4.20897,117.851,0.875526,0.598389,0.811004,2.3835,3.4012,35.4419,35.4407,53.5247,40.4792,48.1358,46.9037,48.3227,2.32143,2.31921,-0.512828,-2.9148,1.18543,1.3431,1.26492,70.1618,70.1637,107.562,85.7807,95.0861,92.4644,95.3804,0,41.9373,49.0635,0,0,0,0,0,0,0,0,41.9373,49.0635,0,0,0,0,0,0,0,26,30,36,38,38,33,26,24,22,78.125,129.938,174.938,207,227.813,177.188,243,311.344,332,2212.13,6.66303,21.1993,33.7881,17.1029,17.3164,26,30,20,0,0,0,0,0,0,8,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,44,100,242,559,1352,2332,17,36,0,140,10,636,32.3628,44.5138,40.5648,37.6463,29.1087,23.353,14.1866,9.9539,20.4436,29.1337,29.6727,26.4425,21.0803,18.3265,16.1436,10.8326,31.5594,51.2213,60.0106,63.3596,49.0661,36.7492,40.9985,24.7461,41.1697,56.6643,59.3619,46.5981,35.2049,33.6443,24.4414,16.5742,-0.0154483,0.00371094,0.209318,-0.0785753,-0.0408881,0.162837,0.00933918,-0.163843,0.0704955,0.400946,0.401703,0.355408,0.125033,0.509085,0.55013,1.17885,0.551826,0.622589,0.590868,0.373164,0.505024,0.501672,0.919573,1.29509,0.49328,0.476133,0.618843,0.534109,0.452833,0.364214,0.225541,0.482146,1.21146,1.01086,0.539904,1.19482,0.863332,0.558098,0.537575,0.520889,0.409078,0.439976,0.578982,0.64962,0.323085,1.24805,0.678823,0.629932,0.871548,0.669605,0.818235,0.48646,0.740493,1.53669,1.30261,1.4981,2.19925,1.7014,1.3835,2.05542,1.63317,0.69358,0.855746,1.36367,5.5,2.44445,1.56944,0.777222,0.708611,0.151111,0.168438,0.0712947,0.0603164,0,0.34375,0.152778,0.0980903,0.0485764,0.0442882,0.00944444,0.0105274,0.00445592,0.00376977,0,0.71568,16.0133,16.0044,7.999,7.99001,7.17025,7.01287,7.00838,6.87451,24.4426,24.4399,20.8825,20.7275,20.7274,20.6887,20.5802,20.4688,3.56203,3.459,3.12492,2.97277,2.96147,2.83871,2.776,2.7692,1.08415,1.03052,0.459,0.434294,0.132849,-0.00737242,-0.00945356,-0.163711,16.663,16.2992,8.77351,8.57926,8,7.79545,7.69821,7.44547,25.1891,25.1264,22.9898,21.8042,21.7617,21.5524,20.6728,19.6156,5.58808,5.26582,4.93026,3.98369,3.91175,3.69474,3.63874,3.46,5.14539,4.34375,3.8003,2.63755,2.60674,2.37294,1.85346,1.79196,1,0,0,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,3,0,0,0,0,0,0,0,4,0,1,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.67243,-0.0193677,0.611111,-1.10873,"144-82-1","SULFAMETHIAZOLE","Sulfamethizole","4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide","Cc1[n][n]c(NS(=O)(=O)c2ccc(N)cc2)[s]1",-2.411,5328,"4-amino-N-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-<I>N</I>-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","4-azanyl-N-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-methyl-134-thiadiazol-2-yl)benzenesulfonamide","InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(1415)8-4-2-7(10)3-5-8/h2-5H10H21H3(H1213)","VACCAVUAMIDAGB-UHFFFAOYSA-N","C9H10N4O2S2",270.3,"CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N","https://pubchem.ncbi.nlm.nih.gov/compound/5328","Train"
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23)8-10-20(142)19(16)9-11-21(1718)3/h415-1923H5-12H21-3H3/t15-16-17+18-19-20-21+/m0/s1","ORNBQBCIOKFOEO-QGVNFLHTSA-N","C21H32O2",316.5,"CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/8955","Train"
"Row752",0,0,0,1,0,0,0,0,0,0,0,1,1,2,0.25,1,0,9,9,0,0,0,0,5,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,115.133,6.77256,17,8,17,8,1,0,0,69.4869,27.3479,1.6087,2,0.0833333,4.96981,1.71429,1.86121,6,21.7963,15.5,0.325373,10.353,0.609002,16.8588,0.991696,17.1538,1.00905,21.44,1.26118,9.6203,0.5659,36,114,54,5,156,18.5,270,560,217,750,7.6772,7.68115,62,2.21429,16,12.7333,51,0,57,6.36667,1.63146,106,286,6.12381,18.0833,159,54.0536,54.0661,61.0282,53.705,53.5053,53.0935,70.4723,2.24204,4.06168,4.06122,3.78893,4.07326,4.08229,4.09468,4.41062,2.38657,3.13907,11.6926,20.4929,23,2.875,5.98313,3.80453,3.28855,2.34264,1.62406,0.638071,0.747891,0.475566,0.328855,0.212967,0.147642,0.106345,4.55413,2.76688,1.98718,1.35841,0.895327,0.25111,0.569267,0.34586,0.198718,0.123492,0.0813933,0.0418517,5.98313,3.80453,3.28855,2.34264,1.62406,0.638071,1.03758,24.436,1.92677,33.4739,17.2451,5.72903,2.24408,1.28259,1.60705,51,27,3.375,0.625,2.5,11,36,8,0.563095,0.31014,0.138938,0.0400075,1,2,0.75,1.40564,1.92417,4.65534,53.8769,288.631,2.25,2.9771,1.54879,3.07782,2.01532,1.42129,11.9384,0.620792,0.835497,2.07349,1.6087,27.3479,0.393569,2.47876,0.385786,2.65179,45.0805,0.648763,1.43567,0.635933,3.49923,59.4869,0.856088,0.588235,0.839158,3.57247,60.732,0.874007,0.514993,0.856723,3.73452,63.4869,0.913653,0.352941,0.895585,3.73452,63.4869,0.913653,0.352941,0.895585,2.21051,1.60944,13.8153,13.8185,15.6445,18.3308,13.7278,13.6718,13.5716,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,26.9877,26.9961,31.6225,39.4959,26.7769,26.6144,26.3862,0,15.4833,0,0,0,0,0,0,0,0,0,15.4833,0,0,0,0,0,0,0,0,10,11,11,6,4,0,0,0,0,13,13,8,6,0,0,0,0,58,69,1.18966,0.12403,15.4201,8.22671,8.61594,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,39,87,191,424,775,8,16,0,56,10,226,9.79346,13.5104,9.93188,6.60791,1.08327,0.0281714,0,0,9.92555,14.6611,13.5694,8.00101,3.08582,0.494825,0,0,18.1401,32.303,42.8267,30.6195,14.9749,3.49857,0,0,10.8663,16.1894,14.6132,7.59406,2.65335,0.526443,0,0,0.206387,-0.0309198,0.52787,-0.0802091,0,0,0,0,0.811631,0.724356,0.461002,0.883029,0,0,0,0,0.972709,0.840398,0.490492,0.51709,0,0,0,0,0.822151,0.929084,1.04443,1.17085,0,0,0,0,0.0992782,0.0711565,0.0716125,0.107111,0,0,0,0,0.156069,0.34725,0.707481,1.16004,0,0,0,0,0.303646,0.506623,0.944353,0.692254,0,0,0,0,2.01876,2.09581,0.995283,1.13589,0,0,0,0,1.5,0.888889,0.277778,0.25,0,0,0,0,0,0,0.214286,0.126984,0.0396825,0.0357143,0,0,0,0,0,0,0.416667,8.02863,7.99917,7.01999,6.16551,6.0915,5.98591,5.88489,5.82441,20.7568,20.6799,20.5826,20.4839,20.4079,15.5945,14.7094,14.7014,3.51521,3.45917,2.97293,2.62343,2.55592,2.44071,2.34235,2.29027,1.46837,1.22589,1.11501,1.00835,0.900489,0.650879,0.411665,-0.0176554,9.12688,8.28201,8,7,6.73801,5.2759,4.49878,4.07843,22.4512,21.704,20.7737,19.95,18.892,15.2114,14.7102,14.2239,5.05699,4.44681,3.46,3.27267,3.12557,1.48845,0.907263,0.442253,3.31194,2.64883,1.56857,1.33863,1.2613,0.839902,0.597257,0.447367,0,0,0,0,3,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,2,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,0.0952,0,-0.232169,"147-85-3","PROLINE","L-Proline","L-proline","OC(=O)[C@@H]1CCCN1",0.148,145742,"(2S)-pyrrolidine-2-carboxylic acid","(2S)-2-pyrrolidinecarboxylic acid","(2<I>S</I>)-pyrrolidine-2-carboxylic acid","(2S)-pyrrolidine-2-carboxylic acid","(2S)-pyrrolidine-2-carboxylic acid","(2S)-proline","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h46H1-3H2(H78)/t4-/m0/s1","ONIBWKKTOPOVIA-BYPYZUCNSA-N","C5H9NO2",115.13,"C1CC(NC1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/145742","Train"
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"Row785",0,0,0,0,0,0,0,0,0,0,0,1,0,12,0.923077,1,0,14,19,0,0,0,0,8,0,2,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,274.406,8.31534,33,14,32,13,0,0,0,166.465,54.9995,1.66665,2,0.0220971,7.62462,1.6,1.72395,15,54.6302,50.8571,0.330402,20.8605,0.632136,31.651,0.959121,31.6518,0.959146,40.536,1.22836,25.2848,0.766205,56,95.3796,84,3,176.645,29.6667,1298,1351.19,1073,1176.89,14.6691,58.2666,356,3.91209,34.6722,23.5675,356,-22.9155,541,11.7837,3.49774,356,1082,23.5675,91,356,182.712,181.869,347.338,335.277,320.049,342.915,323.588,3.70939,2.52432,2.52943,1.92775,1.93165,1.97429,1.89888,2.64867,2.68669,2.55893,12.3874,54.8383,23.4043,1.67174,10.864,6.68198,5.12132,3.34099,2.56066,1.24372,0.775997,0.513999,0.341421,0.222733,0.170711,0.113065,12.3679,10.1785,10.1363,7.97687,6.64284,4.66457,0.883422,0.782964,0.675756,0.531791,0.442856,0.424052,9.89256,5.47208,3.2928,1.77165,1.25526,0.538171,2.34889,60.5897,2.54189,68.3271,30.1836,15.1429,9.37467,8.04896,10.1399,180,101,7.21429,1.10204,10,34,236,42,0.512755,0.281942,0.151423,0.0619526,0.8,2,0.543908,2.27094,2.98966,6.28687,272.059,2238.12,3.03915,3.76851,1.09491,3.84626,2.86818,1.8149,48.1755,0.689162,1.0576,1.92069,1.66665,54.9995,0.330397,3.37774,0.330397,1.98151,65.3899,0.392814,3.06288,0.392814,3.28563,108.426,0.651344,1.75876,0.651344,3.82425,126.2,0.758119,1.22014,0.758119,3.82425,126.2,0.758119,1.22014,0.758119,3.82425,126.2,0.758119,1.22014,0.758119,2.2435,0.00000000000000488498,28.358,28.242,52.2048,50.2119,50.2401,48.0196,51.3351,2.975,2.98696,-0.0146202,0.0655998,0.387942,0.643022,0.284066,56.1575,55.9658,104.424,102.08,100.092,95.3962,102.386,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,15,15,11,9,7,4,2,0,18,18,12,10,8,4,2,0,105,118,1.12381,0.146581,26.4185,14.2941,14.2941,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,28,58,130,276,629,1148,14,26,0,86,0,344,36.905,46.0174,39.5662,37.8785,31.6858,19.8328,16.6813,7.50626,20.1886,26.7912,26.8292,28.5774,27.8907,23.3402,21.3401,14.6776,32.1351,60.1096,59.5717,56.0171,65.9888,56.4938,64.7213,46.7741,31.5454,48.9861,48.9473,51.0626,51.7678,31.4817,31.5212,20.9761,0.265708,0.299904,0.384406,0.229652,0.425849,0.138548,0.15865,0.0313894,0.549269,0.135746,0.264878,0.469654,0.862611,0.752003,0.483642,1.77175,0.691844,0.403335,0.60612,0.717251,0.991876,0.932012,0.750393,1.63436,0.848578,0.821078,0.683377,0.630705,0.696781,0.454858,0.492206,0.203778,0.676145,1.15615,0.994798,0.743776,0.6099,0.842966,0.762728,0.00610638,0.336649,0.536819,0.583244,0.753052,0.218439,0.511298,1.02463,0.151568,0.506941,0.964321,1.19248,1.35197,0.526387,1.03319,1.85262,0.334544,1.35256,2.4856,1.76254,2.06754,1.23043,1.47704,1.87088,0,3,1.33333,0.75,0.32,0.222222,0.122449,0.0625,0.0493827,0,0,0.230769,0.102564,0.0576923,0.0246154,0.017094,0.00941915,0.00480769,0.00379867,0,0,0.450761,16.0526,16.0021,15.9999,14.9513,8.0039,8.00327,6.11273,6.10671,24.6633,24.4343,24.4302,24.1981,20.6942,20.6883,20.6868,20.6763,3.48726,3.46892,2.76389,2.74161,2.69274,2.57636,2.57261,2.56424,1.17084,1.15806,0.968851,0.96747,0.959855,0.95085,0.638295,0.618771,17.4022,16.1985,16.0658,13.9263,8.48119,8.24292,6.97985,6.85958,26.2821,24.9215,24.598,22.8961,21.6541,21.6442,21.5193,21.1881,5.11749,4.33353,4.26652,3.89159,3.56194,2.97987,2.91154,2.83265,4.73977,3.86086,3.50613,2.53262,2.39395,1.97553,1.62039,1.28971,3,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3.80735,-0.55687,0,2.87207,"298-04-4","DISULFOTON","Disulfoton","O,O-diethyl S-[2-(ethylsulfanyl)ethyl] phosphorodithioate","CCSCCSP(=S)(OCC)OCC",-4.226,3118,"diethoxy-(2-ethylsulfanylethylsulfanyl)-thioxo-lambda5-phosphane","diethoxy-[2-(ethylthio)ethylthio]-sulfanylidenephosphorane","diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane","diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane","diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane","diethoxy-[2-(ethylthio)ethylthio]-thioxo-phosphorane","InChI=1S/C8H19O2PS3/c1-4-9-11(1210-5-2)14-8-7-13-6-3/h4-8H21-3H3","DOFZAZXDOSGAJZ-UHFFFAOYSA-N","C8H19O2PS3",274.4,"CCOP(=S)(OCC)SCCSCC","https://pubchem.ncbi.nlm.nih.gov/compound/3118","Train"
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"Row789",0,0,0,0,1,0,0,0,0,0,0,7,1,11,0.611111,1,6,22,19,0,0,0,0,12,1,3,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,291.718,7.88427,37,18,37,18,1,0,1,192.75,64.2647,1.73688,7,0.00601407,10.2273,1.56522,1.76506,27,75.8852,69.1111,0.26533,23.863,0.644945,36.1882,0.97806,36.5425,0.987635,45.776,1.23719,24.5423,0.663305,90,220.914,182,12,443.962,39.5,2418,3697.14,2156,4713.06,17.8333,559.353,622,4.06536,55.5512,36.4436,528.667,0,979.5,18.2218,3.0562,838,3181,24.2459,119.675,1379,399.863,398.38,555.086,489.499,480.481,488.622,669.086,2.57865,2.55698,2.56011,2.25516,2.33496,2.35094,2.32383,2.71962,4.84154,5.14023,19.2546,139.007,40.4074,2.24486,13.9747,8.21547,8.33526,6.0338,3.72033,2.99457,0.776372,0.456415,0.308713,0.201127,0.120011,0.0788045,12.9323,7.48134,7.28721,4.29152,2.38452,1.61676,0.718463,0.41563,0.269897,0.143051,0.07692,0.0425462,13.4747,7.5028,7.18077,4.9774,3.05211,2.33882,1.24689,62.344,2.75184,119.243,42.3296,15.5507,5.64071,3.99963,4.87315,248,130,7.22222,1.33333,12.2222,50,344,40,0.605886,0.340912,0.134296,0.0744803,0.8,2,0.463325,2.26078,3.02315,7.03608,462.542,4376.44,3.46132,4.14147,2.15522,4.48896,2.84422,1.96148,41.7246,0.438411,0.663389,1.26731,1.73688,64.2647,0.33341,3.47257,0.324194,2.55599,94.5717,0.490645,2.65346,0.477082,3.92435,145.201,0.753313,1.2851,0.732489,3.8907,143.956,0.746853,1.31876,0.726208,4.05286,149.956,0.777982,1.15659,0.756476,4.05286,149.956,0.777982,1.15659,0.756476,2.38967,1.79176,46.6537,46.4914,64.4834,77.9511,56.8428,55.8191,56.7316,2.13992,2.16371,-0.367911,-3.06708,0.966002,1.11881,0.945826,92.0153,91.6925,129.335,158.969,112.72,110.519,112.517,0,0,55.3413,0,0,0,0,0,0,0,0,0,55.3413,0,0,0,0,0,0,0,27,30,31,38,35,34,33,19,2,59.25,87.375,146.438,157.125,184.781,183.094,101.25,15.1875,285,1015,3.5614,8.2311,34.6293,18.1287,18.2938,0,0,0,0,0,5,0,0,0,0,0,0,13,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,18,45,102,250,580,1410,2423,18,36,0,144,0,684,31.7025,42.5804,45.2719,43.0378,42.8259,25.6602,17.5418,16.1103,23.3212,33.7853,40.984,40.8309,35.9557,28.2197,19.2823,16.2668,37.9715,69.1123,79.8654,105.148,85.1125,75.5976,50.7494,38.3664,30.8538,45.0672,53.9328,53.6356,49.0779,39.0419,24.422,17.7427,0.391919,0.691061,0.430825,0.505197,0.0253677,0.257916,0.266119,-0.208663,0.106388,0.396135,0.397772,0.323213,0.232939,0.49029,-0.0624893,0.595925,0.359923,0.630409,0.514367,0.630056,0.522596,0.649932,0.623249,0.459614,0.625852,0.527341,0.526473,0.717137,0.803843,0.64461,0.751626,0.470187,0.785134,0.680646,0.75623,0.780968,1.28002,0.89463,0.953559,0.0201001,0.575392,0.350211,0.755554,0.537095,0.777022,1.03148,0.82796,2.02617,0.883084,0.744463,0.893585,1.03768,1.31719,1.44026,2.23072,2.21919,1.15959,0.486259,1.18139,1.33991,3.0022,1.54004,0.84361,1.2039,7,3.11111,1.5625,1.37333,0.611111,0.283265,0.336806,0.148148,0,0,0.411765,0.183007,0.0919118,0.0807843,0.0359477,0.0166627,0.0198121,0.0087146,0,0,0.848604,17.0011,15.0104,8.00495,8.004,7.99302,7.01073,6.31425,6.21118,24.4367,22.4559,20.8939,20.7913,20.7258,20.7074,20.5827,20.5807,3.51429,3.47015,3.46628,3.29579,2.96503,2.78007,2.67889,2.61371,1.07495,1.063,1.063,0.862566,0.644141,0.624343,0.418445,-0.0170767,17.0924,15.644,8.79407,8.37462,8.29996,7.80857,7.66202,7.37352,24.935,23.3936,22.8395,22.3512,21.6861,21.4929,20.7665,20.7376,5.3551,5.08783,4.56233,4.06492,3.96543,3.83647,3.64416,3.28155,4.09163,3.4462,3.25453,2.90194,2.41389,2.02193,1.79248,1.54928,5,0,0,1,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,3,3,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,3,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.654425,0.333333,2.52882,"299-86-5","CRUFOMATE","Crufomate","4-tert-butyl-2-chlorophenyl methyl methylphosphoramidate","COP(=O)(NC)Oc1ccc(cc1Cl)C(C)(C)C",-3.164,9300,"N-[(4-tert-butyl-2-chloro-phenoxy)-methoxy-phosphoryl]methanamine","N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine","<I>N</I>-[(4-<I>tert</I>-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine","N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine","N-[(4-tert-butyl-2-chloranyl-phenoxy)-methoxy-phosphoryl]methanamine","[(4-tert-butyl-2-chloro-phenoxy)-methoxy-phosphoryl]-methyl-amine","InChI=1S/C12H19ClNO3P/c1-12(23)9-6-7-11(10(13)8-9)17-18(1514-4)16-5/h6-8H1-5H3(H1415)","BOFHKBLZOYVHSI-UHFFFAOYSA-N","C12H19ClNO3P",291.71,"CC(C)(C)C1=CC(=C(C=C1)OP(=O)(NC)OC)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/9300","Train"
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"Row792",0,0,0,4,0,0,0,0,0,0,0,2,10,6,0.285714,2,0,23,8,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,364.916,14.0352,26,18,29,21,4,0,6,122.211,39.6821,1.52623,12,0.00163682,12.83,1.7561,2.03965,42,70.3895,50.7778,0.186876,21.3589,0.821496,26.5882,1.02262,26.1457,1.00561,31.392,1.20738,29.1523,1.12124,120,141.63,392,27,405.918,38,2104,2266.96,2125,2428.63,16.5069,249.968,457,2.98693,65.95,45.2524,327.864,43.8989,523,22.6262,1.01315,1434,7826,9.31243,52.2518,7630,376.941,375.541,438.172,421.89,416.552,429.456,387.502,1.9209,3.92539,3.92969,3.71484,3.77591,3.795,3.74809,3.89234,0.355296,0.653733,4.62376,69.9652,25.9907,1.44393,13.0854,8.27573,9.15251,9.54024,7.87693,5.79574,0.726968,0.394082,0.23468,0.144549,0.0803768,0.047506,13.4746,8.04553,8.90142,9.33252,7.31215,5.18132,0.748587,0.38312,0.228242,0.141402,0.0746138,0.0424698,11.0854,7.22416,7.57516,7.35873,6.27555,4.51322,1.14936,67.0052,2.70605,165.202,32.4295,12.8996,3.32968,1.06047,2.38619,209,94,5.22222,0.691358,8.02469,37,248,27,0.659199,0.448169,0.236776,0.111891,0.5,2,0.463325,1.53049,2.38655,7.11063,365.142,3249.56,3.39215,4.14616,1.80164,4.2266,2.35166,1.98713,21.2267,0.338433,0.462086,1.21264,1.52623,39.6821,0.3247,3.1742,0.308069,2.53641,65.9468,0.539612,2.16403,0.511973,3.62352,94.2114,0.770889,1.07692,0.731403,3.77736,98.2114,0.803619,0.923077,0.762457,3.77736,98.2114,0.803619,0.923077,0.762457,3.77736,98.2114,0.803619,0.923077,0.762457,2.82365,6.03069,42.9539,42.798,50.0969,44.1415,48.1422,47.5092,49.0462,3.88235,3.96725,0.171428,3.24233,1.15823,1.48171,0.699646,83.8426,83.4839,101.484,86.6824,96.6101,95.0316,98.8647,0,84.5931,0,0,0,0,0,0,0,0,0,84.5931,0,63.0594,35.8789,0,0,0,0,0,39,66,98,122,138,152,157,148,110,81,129,176,216,266,320,348,312,1136,2170,1.91021,11.6588,36.6626,18.0265,18.4781,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,49,0,0,0,0,0,21,60,166,468,1315,3710,5758,18,42,0,198,40,1152,33.3813,75.721,143.342,117.403,48.4756,10.5299,0.495417,0,24.3589,47.6201,60.2915,46.6251,28.5823,9.79131,0.76735,0,30.4494,63.9336,98.5863,84.3078,55.3041,26.8808,2.48383,0,35.0438,73.2029,117.61,96.7115,57.8756,20.8023,1.57865,0,-0.00341011,0.0334163,0.421378,0.601399,0.0785928,0.214102,0,0,0.782112,0.648391,0.185527,0.265769,0.415422,0.604306,0,0,0.913145,0.858439,0.594262,0.716482,0.879348,0.933225,0,0,-0.0706702,-0.0101051,0.384352,0.666309,-0.0682779,-0.118937,0,0,0.707044,0.878062,1.24736,1.00418,1.52262,2.23238,0,0,0.105914,0.180161,0.280425,0.472647,0.679233,0.487244,0,0,0.293845,0.478199,0.703706,1.12636,1.59018,1.04819,0,0,0.639042,0.832892,1.17731,1.077,1.33226,1.7594,0,0,6,5.77778,4.915,1.57278,0.725833,0.371667,0,0,0,0,0.352941,0.339869,0.289118,0.0925163,0.0426961,0.0218627,0,0,0,0,1.139,17.0066,17.0008,17.0001,17.0001,17.0001,16.999,6.29615,6.25271,22.4657,22.4577,22.4548,22.4546,22.4539,22.4483,20.8725,20.8286,3.31507,3.30111,3.29433,3.29284,3.29021,3.279,2.7575,2.71002,1.2313,1.18326,1.10253,1.09331,1.00239,0.909928,0.87022,0.852649,17.1849,17.1086,17.0951,17.0858,17.077,17,8.6547,8.12617,23.8407,23.2301,23.0717,23.0449,22.7709,22.7005,22.4493,21.9743,5.47238,4.87485,4.49141,4.31997,3.93873,3.62382,3.534,3.38856,4.2331,3.63624,3.39212,3.15371,2.82666,2.63413,2.39734,2.315,0,0,0,0,1,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,4,2,0,0,0,0,1,4,0,0,0,0,0,0,0,2,1,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.654425,0,6.27321,"309-00-2","ALDRIN","Aldrin","C12H8Cl6","ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl |&1:3,5,6,8,11,12|",-7.332,12310947,"(1S2S3S6R7R8R)-189101111-hexachlorotetracyclo[6.2.1.136.027]dodeca-49-diene","(1S2S3S6R7R8R)-189101111-hexachlorotetracyclo[6.2.1.136.027]dodeca-49-diene","(1<I>S</I>2<I>S</I>3<I>S</I>6<I>R</I>7<I>R</I>8<I>R</I>)-189101111-hexachlorotetracyclo[6.2.1.1<SUP>36</SUP>.0<SUP>27</SUP>]dodeca-49-diene","(1S2S3S6R7R8R)-189101111-hexachlorotetracyclo[6.2.1.136.027]dodeca-49-diene","(1S2S3S6R7R8R)-189101111-hexakis(chloranyl)tetracyclo[6.2.1.136.027]dodeca-49-diene","(1S2S3S6R7R8R)-189101111-hexachlorotetracyclo[6.2.1.136.027]dodeca-49-diene","InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(815)12(1117)18/h1-24-7H3H2/t4-5+6+7-10+11-","QBYJBZPUGVGKQQ-SJJAEHHWSA-N","C12H8Cl6",364.9,"C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/12310947","Train"
"Row793",0,0,0,0,1,0,0,0,0,0,0,8,1,10,0.555556,2,6,23,14,0,0,0,0,10,1,6,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,275.201,8.60003,32,18,32,18,1,0,0,160,57.968,1.8115,5,0.00425259,10.9205,1.67442,1.83435,24,76.9339,73.4444,0.283128,21.1579,0.661184,32.5059,1.01581,33.17,1.03656,40.92,1.27875,20.2331,0.632284,84,299.309,152,9,546.309,42.1667,2582,5056.86,2340,8956.78,18.1576,167.604,661,4.32026,53.7381,35.091,573,0,1103.5,17.5455,3.32512,841,3257,24.4002,125.524,1367,396.386,394.951,608.977,493.932,481.372,488.625,876.525,2.41779,2.43208,2.43472,2.05688,2.21403,2.23294,2.21172,2.81011,5.30729,5.13145,32.1241,105.249,51.4784,2.85991,13.596,8.50415,7.53961,5.3228,4.29218,2.67718,0.755334,0.472453,0.31415,0.197141,0.138457,0.0836619,10.962,6.76131,4.68801,3.40028,2.34453,1.21041,0.608998,0.375628,0.195334,0.125936,0.07563,0.0378252,13.4293,7.98393,6.70135,4.49327,3.47975,2.22603,1.12689,62.9155,2.90251,113.72,45.5489,14.8388,6.64218,4.52885,5.47568,274,143,7.94444,1.29012,13.6543,53,368,46,0.560979,0.31493,0.164217,0.0755094,1,2,0.463325,2.48855,3.15527,7.02667,482.757,4644.63,3.28104,4.13742,2.10541,4.69965,2.9902,1.95949,41.7565,0.404808,0.622809,1.13583,1.8115,57.968,0.3623,3.1885,0.347733,2.5996,83.1873,0.51992,2.4004,0.499016,3.64032,116.49,0.728064,1.35968,0.698791,3.76532,120.49,0.753064,1.23468,0.722786,3.76532,120.49,0.753064,1.23468,0.722786,3.76532,120.49,0.753064,1.23468,0.722786,2.32996,1.79176,46.4817,46.3259,70.9478,102.847,57.325,55.8872,56.6829,2.24286,2.25031,-0.751745,-7.91973,1.54913,1.73024,1.68636,91.5795,91.2859,142.647,213.615,113.101,110.044,111.679,0,0,56.6683,0,0,0,0,0,0,0,0,0,56.6683,0,0,0,0,0,0,0,24,27,31,32,31,30,30,20,12,55.25,84.875,127.563,140.875,171,189,104.625,70.875,273,1023.56,3.74931,8.46295,35.0144,18.1324,18.2746,0,26,0,6,0,0,0,0,60,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,42,93,220,496,1178,2065,18,36,0,132,0,582,31.1838,38.4951,38.3535,36.2573,27.0367,22.6006,20.5242,16.8609,20.304,27.2687,28.7463,28.3365,26.3829,24.9174,23.755,17.2034,34.7052,62.2081,65.5801,67.582,69.2914,55.7095,62.7255,60.2151,25.3049,33.2505,34.3543,30.5946,28.3039,29.0538,28.0823,19.1162,0.492491,0.425893,0.169304,-0.00602295,0.332502,0.301866,0.50667,0.0316921,0.486975,0.128466,0.180907,0.356819,0.703311,1.11757,0.610699,0.0681679,0.597853,0.315701,0.353549,0.312015,0.843749,1.24017,0.891165,0.246435,0.940261,0.722023,0.745996,0.653221,0.519225,0.606323,0.894131,0.704749,0.734684,0.582699,0.752504,0.470645,0.370164,0.333989,0.620374,0.0253592,0.378204,0.481418,0.821367,1.27026,0.567638,0.352865,0.567116,0.732151,0.36618,0.62786,0.894585,1.22856,0.771178,0.724358,1.18516,1.28763,1.3317,1.04615,1.65172,1.60315,1.20502,1.18884,1.15327,0.906567,5,2.22222,1.375,0.822222,0.4375,0.283265,0.274306,0.139582,0.08,0,0.294118,0.130719,0.0808824,0.048366,0.0257353,0.0166627,0.0161356,0.00821069,0.00470588,0,0.625535,15.0106,8.05461,8.00405,8.00392,8.0039,7.99916,7.99249,6.95715,24.4366,20.8833,20.7287,20.7275,20.6923,20.6883,20.4703,20.4703,3.55314,3.52164,3.46915,3.46892,3.46498,3.45915,2.87269,2.75623,0.967719,0.688103,0.645762,0.638295,0.618545,0.52932,0.416104,-0.100248,15.6584,9.46419,8.75869,8.48119,8.35843,8.06324,8,7.61474,24.926,23.0722,21.9066,21.8042,21.6541,21.6478,19.6751,19.669,5.39297,5.26596,4.8344,4.26652,4.12935,3.88006,3.69474,3.46,3.96263,3.47134,2.91261,2.60674,2.39395,2.21917,1.93243,1.80106,2,2,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.52356,-0.545354,0.333333,0.565832,"311-45-5","PARAOXON","Paraoxon","diethyl 4-nitrophenyl phosphate","CCOP(=O)(Oc1ccc(cc1)[N+]([O-])=O)OCC",-2.059,9395,"diethyl (4-nitrophenyl) phosphate","phosphoric acid diethyl (4-nitrophenyl) ester","diethyl (4-nitrophenyl) phosphate","diethyl (4-nitrophenyl) phosphate","diethyl (4-nitrophenyl) phosphate","phosphoric acid diethyl (4-nitrophenyl) ester","InChI=1S/C10H14NO6P/c1-3-15-18(1416-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H3-4H21-2H3","WYMSBXTXOHUIGT-UHFFFAOYSA-N","C10H14NO6P",275.19,"CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/9395","Train"
"Row794",0,0,0,0,1,0,0,0,0,0,0,7,1,9,0.5625,1,6,20,18,0,0,0,0,12,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222.291,6.53796,34,16,34,16,1,0,0,172.974,50.8955,1.49693,6,0.00925926,9.36426,1.6,1.79547,23,64.1176,56.25,0.275379,21.2765,0.625779,32.9412,0.968858,33.498,0.985235,42.128,1.23906,21.6786,0.637605,76,216,144,9,364,35,1756,3006,1550,4192,16.0043,223.457,450,3.75,46.2472,31.1238,378,0,658.5,15.5619,2.66573,652,2404,18.5206,87.5476,1060,335.934,336.057,402.876,332.945,330.409,327.272,499.422,2.5184,2.60177,2.60152,2.45691,2.60818,2.61253,2.61971,2.74387,2.11444,4.07886,11.4403,73.8877,37.3333,2.33333,12.2925,7.4516,6.86249,4.92679,4.26519,2.19832,0.768283,0.465725,0.311931,0.189492,0.133287,0.0732772,10.4184,5.13511,3.93962,2.32646,1.83857,0.703517,0.651151,0.320944,0.179074,0.0894793,0.0574554,0.0234506,12.2925,7.4516,6.86249,4.92679,4.26519,2.19832,0.962833,47.4051,2.63553,98.7489,32.8806,12.8469,5.21165,3.13293,4.18459,214,112,7,1.125,10.2813,42,228,40,0.58125,0.332526,0.171348,0.0701405,0.8,2,0.5,2.31128,2.91863,6.69399,350.236,3012.3,2.95282,3.96726,1.95443,4.36673,2.77687,1.89791,34.452,0.452775,0.677413,1.32633,1.49693,50.8955,0.294239,3.59054,0.285242,2.30199,78.2676,0.452482,2.78547,0.438647,3.49808,118.935,0.687588,1.58939,0.666564,3.74116,127.199,0.735368,1.34631,0.712883,3.74116,127.199,0.735368,1.34631,0.712883,3.74116,127.199,0.735368,1.34631,0.712883,2.37671,1.79176,43.98,43.9966,53.1454,65.9069,43.5586,43.2394,42.7795,0.785714,0.783479,-0.430391,-2.80692,0.83981,0.886248,0.942764,87.1742,87.2097,106.721,134.621,86.2774,85.5925,84.6162,0,0,47.9222,0,0,0,0,0,0,0,0,0,47.9222,0,0,0,0,0,0,0,22,26,32,30,33,26,24,8,0,56.25,93.625,134.063,164.813,146.25,163.688,38.8125,0,233,869,3.72961,7.1712,30.935,16.1321,16.3242,7,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,38,86,206,472,1138,1972,16,32,0,120,0,536,19.3513,26.8708,28.7286,28.1587,19.5911,15.6288,10.6394,8.06497,20.18,28.0156,33.3473,35.6682,33.7832,24.3846,14.6404,12.0984,35.1418,59.7866,64.6618,82.414,81.7132,91.1756,44.1109,32.3572,27.4156,38.427,44.0416,44.5591,40.232,28.7039,16.7495,13.7062,0.30895,0.660142,0.326079,0.262975,0.22422,-0.356384,0.759246,-0.589184,0.098009,0.268933,0.0591557,1.02473,0.165981,0.367248,0.857382,0.678786,0.313517,0.519763,0.375829,1.09505,0.522503,0.38345,1.07712,0.477699,0.817806,0.889759,0.872743,1.03497,0.878053,1.1259,1.05917,1.30668,0.0971375,0.0690633,0.110623,0.0672865,0.149456,0.0846958,0.0838164,0.010872,0.614801,0.493014,1.01544,0.535894,0.632784,1.39158,0.66755,1.90484,0.907215,0.874165,1.58926,0.724584,1.33166,1.61553,1.35403,1.86205,1.85243,0.905856,1.55324,1.29997,1.74434,2.37182,0.23447,2.62998,4.5,1.77778,2,0.804444,0.576389,0.263673,0.152778,0.0493827,0,0,0.3,0.118519,0.133333,0.0536296,0.0384259,0.0175782,0.0101852,0.00329218,0,0,0.674963,8.02886,8.00304,7.03389,7.02092,6.31454,6.18361,6.15529,6.00046,20.8982,20.7631,20.7399,20.5923,20.585,20.5809,20.5792,20.5785,3.51598,3.46728,3.00011,2.97025,2.77786,2.65361,2.62072,2.47037,1.07469,1.063,1.02288,0.999968,0.639214,0.413638,-0.0177953,-0.0283836,9.28956,8.82067,8.41108,7.89257,7.69375,7.58114,6.98063,6,23.2113,22.1606,22.0203,21.2668,20.9883,20.7076,20.5795,20.5795,5.31816,5.02519,4.4565,4.05114,3.92953,3.65825,3.13257,2.47,4.05807,3.17957,2.90762,2.79589,2.06508,1.59122,1.5731,1.37704,5,0,0,0,0,0,0,2,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,2,2,2,0,0,0,0,0,1,2,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4.32193,-0.733952,0.375,2.663,"315-18-4","MEXACARBATE","Mexacarbate","4-(dimethylamino)-3,5-dimethylphenyl methylcarbamate","CN(C)c1c(C)cc(cc1C)OC(=O)NC",-3.347,9414,"[4-(dimethylamino)-35-dimethyl-phenyl] N-methylcarbamate","N-methylcarbamic acid [4-(dimethylamino)-35-dimethylphenyl] ester","[4-(dimethylamino)-35-dimethylphenyl] <I>N</I>-methylcarbamate","[4-(dimethylamino)-35-dimethylphenyl] N-methylcarbamate","[4-(dimethylamino)-35-dimethyl-phenyl] N-methylcarbamate","N-methylcarbamic acid [4-(dimethylamino)-35-dimethyl-phenyl] ester","InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H1-5H3(H1315)","YNEVBPNZHBAYOA-UHFFFAOYSA-N","C12H18N2O2",222.28,"CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC","https://pubchem.ncbi.nlm.nih.gov/compound/9414","Train"
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ACID","Lithocholic acid","(3alpha,5beta)-3-hydroxycholan-24-oic acid","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C",-6,9903,"(4R)-4-[(3R5R8R9S10S13R14S17R)-3-hydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S13R14S17R)-3-hydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4<I>R</I>)-4-[(3<I>R</I>5<I>R</I>8<I>R</I>9<I>S</I>10<I>S</I>13<I>R</I>14<I>S</I>17<I>R</I>)-3-hydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S13R14S17R)-3-hydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S13R14S17R)-1013-dimethyl-3-oxidanyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5R8R9S10S13R14S17R)-3-hydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid","InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(162)21(18)11-13-24(1920)3/h15-2125H4-14H21-3H3(H2627)/t15-16-17-18+19-20+21+23+24-/m1/s1","SMEROWZSTRWXGI-HVATVPOCSA-N","C24H40O3",376.6,"CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C","https://pubchem.ncbi.nlm.nih.gov/compound/9903","Train"
"Row815",0,0,0,0,1,0,0,0,0,0,0,9,1,12,0.571429,3,6,27,11,0,0,0,0,12,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,627.947,19.6233,32,21,32,21,1,0,3,160,64.1718,2.00537,9,0.00252005,11.967,1.55556,1.76801,34,92.5029,83.8095,0.227876,24.984,0.780749,32.2549,1.00797,32.7814,1.02442,40.032,1.251,35.8694,1.12092,102,315.073,210,12,513.131,45.2,3369,6323.81,2999,10129.6,20.1609,3730.3,880,4.19048,71.1325,44.581,767.667,0,1365,22.2905,2.44445,1292,5306,27.801,150.723,2110,644.075,643.119,763.595,688.661,690.081,691.511,760.826,2.94607,2.45671,2.45829,2.27658,2.36915,2.36845,2.35412,2.5836,2.57262,4.58011,34.4192,114.634,55.5747,2.64641,16.3175,9.66248,9.32717,6.50635,5.56429,3.84949,0.777023,0.460118,0.310906,0.175847,0.115923,0.0687409,17.4855,8.84628,7.30283,5.89653,5.83614,2.41936,0.832641,0.421251,0.243428,0.159366,0.121586,0.0432028,14.5175,8.62325,8.12717,5.0169,3.85414,2.91094,1.26375,101.85,2.94371,153.201,42.6751,19.3586,8.24454,4.8923,7.60013,287,151,7.19048,1.07483,15.4014,59,521,58,0.590363,0.325957,0.179406,0.102623,0.8,2,0.418316,2.25761,2.99707,7.53061,629.386,6626.93,4.01136,4.3583,1.55666,4.93298,2.8327,2.06085,50.4749,0.457494,0.67441,1.39589,2.00537,64.1718,0.401074,2.99463,0.382126,2.87378,91.9609,0.574756,2.12622,0.547602,3.99173,127.735,0.798346,1.00827,0.76063,4.26532,136.49,0.853064,0.73468,0.812763,4.45282,142.49,0.890564,0.54718,0.848491,4.64032,148.49,0.928064,0.35968,0.884219,2.47772,1.79176,64.8442,64.7742,76.622,77.712,68.5987,68.7298,68.8124,3.94609,3.99808,-0.242991,-3.95726,1.48131,1.4945,1.12053,128.356,128.405,153.487,160.946,135.716,135.965,136.504,0,0,63.3889,0,0,0,0,0,0,0,0,0,63.3889,0,0,0,0,0,0,0,30,37,48,56,59,51,41,27,12,78.25,136.875,221.813,289.125,309.375,297,237.938,121.5,407,1834.94,4.50845,16.1007,40.4751,21.1148,21.2866,5,36,0,0,0,0,0,25,39,0,0,0,0,0,65,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,21,51,118,290,693,1714,2908,21,42,0,162,0,744,52.6681,92.7689,157.568,500.905,135.779,132.544,64.5296,40.6578,24.2293,35.6948,45.8457,52.005,41.3611,38.9459,28.4465,18.5029,34.3953,55.3921,69.0915,72.325,67.3761,70.701,60.5927,50.7192,46.9416,75.8853,110.351,177.822,85.7004,76.6979,50.3872,27.2288,0.0262155,0.0807683,-0.0628001,0.350177,-0.099302,-0.227338,-0.00449088,-0.103099,0.0635588,0.267558,0.133646,0.0252698,0.146863,0.230957,0.582959,0.439973,0.31991,0.306895,0.544267,0.50033,0.549969,0.607143,0.488076,0.547207,-0.048202,-0.0790846,-0.137418,0.479398,-0.088228,-0.0731665,-0.0444577,-0.0421482,0.832667,1.16338,2.02346,1.71189,1.62852,1.69149,0.932197,1.095,0.476919,0.721622,0.449762,0.592011,0.74845,0.852466,1.1189,1.43576,0.827172,0.792424,0.7187,0.874663,1.38102,1.53132,1.54949,2.20716,0.743571,0.956305,1.85582,1.82812,1.65795,1.93,0.973962,1.21563,5.5,2.88889,2.5,1.94667,1.11111,0.650612,0.305556,0.0987654,0,0,0.275,0.144445,0.125,0.0973333,0.0555556,0.0325306,0.0152778,0.00493827,0,0,0.75008,53.0023,52.9993,52.9993,8.02952,8.02242,8.02077,7.99915,7.02112,32.5181,32.515,32.515,20.8951,20.7579,20.7377,20.6963,20.6922,3.51603,3.50488,3.50248,3.45916,2.97512,2.9677,2.79601,2.67237,1.03558,1.0212,0.650986,0.415409,0.414042,0.41161,-0.0137014,-0.0162295,53.0213,53.0213,53.0213,9.15377,9.00636,8.98694,8.56698,8,32.6018,32.5991,32.5991,23.1582,22.2063,22.0011,21.8283,21.7878,5.38594,4.95579,4.92724,4.77167,4.27655,4.06237,3.61826,3.46,5.75639,5.67031,5.67004,3.81783,3.18448,3.09935,2.98647,2.67002,2,1,0,0,0,0,0,0,6,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,3,6,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,2,4,0,0,0,0,2,0,0,3,0,2,0,0,0,1,3,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.0992396,0.285714,3.52867,"440-58-4","Iodamide","Iodamide","3-(acetylamino)-5-[(acetylamino)methyl]-2,4,6-triiodobenzoic acid","CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I",-2.321,3723,"3-acetamido-5-(acetamidomethyl)-246-triiodo-benzoic acid","3-acetamido-5-(acetamidomethyl)-246-triiodobenzoic acid","3-acetamido-5-(acetamidomethyl)-246-triiodobenzoic acid","3-acetamido-5-(acetamidomethyl)-246-triiodobenzoic acid","3-acetamido-5-(acetamidomethyl)-246-tris(iodanyl)benzoic acid","3-acetamido-5-(acetamidomethyl)-246-triiodo-benzoic acid","InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H21-2H3(H1618)(H1719)(H2021)","VVDGWALACJEJKG-UHFFFAOYSA-N","C12H11I3N2O4",627.94,"CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I","https://pubchem.ncbi.nlm.nih.gov/compound/3723","Train"
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decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one","5-[(3S8R9S10R13R14S17R)-1013-dimethyl-3-[(2R3R4R5R6S)-6-methyl-345-tris(oxidanyl)oxan-2-yl]oxy-14-oxidanyl-12367891112151617-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one","5-[(3S8R9S10R13R14S17R)-14-hydroxy-1013-dimethyl-3-[(2R3R4R5R6S)-345-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12367891112151617-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one","InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(2229)35)17-4-7-23(31)36-15-17/h4714-1619-2224-2732-35H5-68-13H21-3H3/t16-19-20+21-22+24-25+26+27-28-29+30-/m0/s1","MYEJFUXQJGHEQK-ALRJYLEOSA-N","C30H42O8",530.6,"CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5284613","Train"
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9H21-3H3/t13-18+19+20-/m0/s1","YJGVMLPVUAXIQN-HAEOHBJNSA-N","C22H22O8",414.4,"COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O","https://pubchem.ncbi.nlm.nih.gov/compound/72435","Train"
"Row832",0,0,0,1,4,0,0,0,0,0,0,21,18,0,0,0,21,34.5,14,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,254.336,7.48047,34,20,38,24,5,0,0,172.974,33.2322,0.977418,8,0.000192901,17.1067,2.30769,2.35216,34,87.4019,80.9,0.257384,24.9241,0.733061,32.0549,0.942791,32.7126,0.962134,41.12,1.20941,30.4586,0.895843,118,226,272,22,524,40,3900,5469,4401,8476,19.7301,4.47214,809,4.25789,69.9025,46.8,492.936,78.0625,1398,23.4,1.61855,2986,25354,1.53464,53.3692,18204,557.333,557.333,557.333,557.333,557.333,557.333,557.333,1.2723,2.95213,2.95213,2.95213,2.95213,2.95213,2.95213,2.95213,0.326743,0.368704,4.53634,57.0886,36.3333,1.81667,13.1041,9.91582,8.8301,8.02412,6.95403,5.50172,0.655204,0.413159,0.252288,0.157336,0.0993434,0.0639735,11.1877,7.26651,5.58552,4.40085,3.27991,2.14686,0.559386,0.302771,0.159586,0.0862912,0.0468559,0.0249635,13.1041,9.91582,8.8301,8.02412,6.95403,5.50172,0.908314,59.4949,3.40878,171.518,27.2193,10.4498,3.83137,1.5189,2.00186,413,175,8.75,1.8,14.89,54,538,57,0.584048,0.343748,0.192811,0.0967134,1.4,0,0,2.87095,3.20715,7.29847,609.358,5904.46,4.02193,4.28913,1.36096,5.27206,3.0413,2.00337,23.9218,0.207254,0.316461,0.596016,0.977418,33.2322,0.192123,4.11004,0.174542,1.77798,60.4515,0.349484,3.30948,0.317502,3.21735,109.39,0.632408,1.87011,0.574536,4.07968,138.709,0.801908,1.00778,0.728525,4.79334,162.974,0.942188,0.294118,0.855968,4.91099,166.974,0.965313,0.176471,0.876976,2.57017,8.60539,57.9425,57.9425,57.9425,57.9425,57.9425,57.9425,57.9425,-0.0000000000000355271,-0.000000000000149214,-0.0000000000000355271,-0.0000000000000355271,-0.0000000000000355271,-0.0000000000000355271,-0.0000000000000355271,124.56,124.56,124.56,124.56,124.56,124.56,124.56,0,20.4389,101.122,0,0,0,0,0,0,0,0,20.4389,101.122,0,0,78.2625,135.839,0,0,0,35,51,70,86,98,118,151,160,155,154.375,306.375,572.625,908.297,1562.41,2835.32,4682.97,6317.53,1820,198979,109.329,2223.06,41.9466,20.0134,20.3249,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,60,151,384,977,2499,4115,20,48,0,192,10,954,25.1749,38.3639,41.4273,37.1615,27.4555,20.8334,14.581,7.01471,28.9241,46.0955,53.3058,51.1002,42.8976,31.8528,23.6649,14.574,37.0931,63.9355,84.1553,84.9484,83.0019,66.2946,47.9285,37.0058,45.1894,71.4286,81.4472,75.8647,62.7045,46.4401,34.0757,20.139,0.991883,0.962717,0.934537,0.882725,0.921173,0.851268,0.879865,0.954219,0.479147,0.216007,0.415272,0.701654,0.640259,0.956288,0.624775,0.627531,0.739843,0.619035,0.752844,0.929279,0.927431,1.11218,0.876643,0.903822,0.944527,0.922489,0.963026,1.01234,1.02204,1.07085,0.996132,1.01096,0.0198052,0.0322541,0.0297078,0.0251373,0.0280573,0.0228521,0.027007,0.0243063,0.216659,0.352844,0.324988,0.27499,0.306933,0.249991,0.295444,0.2659,0.584645,0.952136,0.876967,0.742049,0.828247,0.67459,0.797243,0.717519,0.0416981,0.0857789,0.103019,0.134717,0.111195,0.153962,0.136466,0.0909776,2.05556,2.42485,1.22715,1.17158,0.544639,0.369086,0.362847,0.17414,0.184921,0.0499614,0.108187,0.127624,0.064587,0.061662,0.0286652,0.0194256,0.0190972,0.00916528,0.0097327,0.00262955,0.450775,6.3898,6.32788,6.26405,6.22955,6.20671,6.17645,6.1544,6.10674,20.9693,20.9074,20.8435,20.809,20.7862,20.756,20.7339,20.6862,2.8598,2.79788,2.73405,2.69955,2.67671,2.64645,2.6244,2.57674,1.21677,1.20356,1.16791,1.1244,1.12145,1.04801,1.00443,0.938093,9.09552,8.72993,8.17859,7.96905,7.73205,7.47375,7.29126,6.89034,23.675,23.3094,22.7581,22.5486,22.3116,22.0532,21.8708,21.4698,5.56552,5.19993,4.64859,4.43905,4.20205,3.94375,3.76126,3.36034,4.46906,4.10172,3.55739,3.3078,3.10162,2.84748,2.6624,2.26755,0,0,0,0,2,0,0,10,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.10852,-0.983974,0.875,5.23258,"479-23-2","CHOLANTHRENE","Benz[j]aceanthrylene, 1,2-dihydro-",,"C1Cc2c3c(cc4c5ccccc5ccc24)cccc31",-7.861,10176,"12-dihydrobenzo[j]aceanthrylene","12-dihydrobenzo[j]aceanthrylene","12-dihydrobenzo[j]aceanthrylene","12-dihydrobenzo[j]aceanthrylene","12-dihydrobenzo[j]aceanthrylene","cholanthrene","InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-81012H911H2","KVFJBIQWENJTDM-UHFFFAOYSA-N","C20H14",254.3,"C1CC2=C3C1=CC=CC3=CC4=C2C=CC5=CC=CC=C54","https://pubchem.ncbi.nlm.nih.gov/compound/10176","Train"
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"Row846",0,0,0,0,1,0,0,0,0,0,0,8,1,4,0.333333,2,6,17,5,0,0,0,0,7,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,167.123,9.83075,17,12,17,12,1,0,0,69.4869,30.2257,1.77798,4,0.0277778,7.16704,1.63636,1.81712,15,41.6809,32.8333,0.289667,12.3758,0.727986,17.8863,1.05213,18.4494,1.08526,22.256,1.30918,13.0188,0.765812,56,238,94,7,346,28.5,792,2004,678,3933,11.9618,35.3977,197,2.98485,30.0167,21.6571,162.5,0,232,10.8286,2.01098,323,1085,11.3921,44.219,502,143.321,143.349,157.977,142.804,142.011,141.636,198.126,2.40239,3.51518,3.51482,3.30506,3.5232,3.53167,3.5392,3.92085,2.90454,3.35504,24.0794,37.9756,41.6667,3.47222,9.13783,5.60906,5.1748,3.64095,2.4778,1.94274,0.761486,0.467422,0.323425,0.202275,0.13041,0.0883064,5.89019,3.03663,2.04006,1.226,0.680527,0.397812,0.490849,0.253052,0.127504,0.0681114,0.0358172,0.0180823,9.13783,5.60906,5.1748,3.64095,2.4778,1.94274,0.759157,36.4179,2.28719,63.5981,23.5098,8.52446,3.21742,1.9553,2.28556,112,59,4.91667,0.777778,5.44444,25,94,16,0.581349,0.319878,0.141633,0.0801005,1,2,0.597494,1.85539,2.47354,5.86449,163.253,1155.3,1.55459,3.55904,1.9183,4.20288,2.44327,1.72485,21.8239,0.503686,0.727807,1.53919,1.77798,30.2257,0.434985,2.30948,0.398702,2.70453,45.9771,0.661666,1.38293,0.606475,3.61687,61.4869,0.88487,0.470588,0.811062,3.85217,65.4869,0.942435,0.235294,0.863825,4.08746,69.4869,1,-0.000000000000000888178,0.916588,3.96982,67.4869,0.971218,0.117647,0.890207,2.28825,1.79176,24.7315,24.7367,27.4452,35.1414,24.6423,24.4865,24.4312,1.14286,1.13955,-0.570459,-6.06527,1.19607,1.30151,1.32852,48.5072,48.5203,55.5143,76.5713,48.3024,47.8792,47.785,0,0,31.5619,0,0,0,0,0,0,0,0,0,31.5619,0,0,0,0,0,0,0,16,18,19,22,17,12,4,0,0,47.25,73.125,119.813,116.438,121.5,45.5625,0,0,132,582.188,4.41051,5.07608,23.2422,12.1559,12.42,0,16,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,62,143,324,744,1325,12,24,0,88,0,384,14.1358,20.0605,19.4467,15.2695,11.9938,7.68461,0.454191,0.00704285,11.9331,15.8836,16.4555,13.1889,8.63143,4.11572,1.12934,0.123706,19.4015,27.7424,33.045,31.7189,25.1432,16.1336,6.11492,0.874641,17.2478,22.5151,21.9073,15.5221,8.78794,3.52723,0.89809,0.131611,0.134531,0.0930953,0.253871,-0.327958,-0.209315,0.238725,0,0,0.0584081,0.141216,0.673191,0.456624,0.329896,1.32909,0,0,0.738017,0.675346,0.790157,0.537654,0.345144,0.187505,0,0,0.49241,0.707663,0.757019,0.727292,0.95413,2.17209,0,0,0.24299,0.1924,0.204954,0.403259,0.485734,0.016281,0,0,0.375454,0.531766,0.625995,0.570219,0.446166,0.292182,0,0,0.858138,1.01103,0.518,0.749499,1.03283,0.633311,0,0,1.35926,1.32961,1.10536,1.66873,1.47813,0.0518086,0,0,3,1.55556,0.75,0.542222,0.472222,0,0,0,0,0,0.272727,0.141414,0.0681818,0.0492929,0.0429293,0,0,0,0,0,0.574545,8.03082,8.02647,7.99931,7.999,7.04441,6.2681,6.16242,6.04651,20.8602,20.7463,20.6609,20.5871,20.5105,20.4131,20.3066,15.5895,3.51776,3.51273,3.45933,3.459,3.02162,2.72308,2.62979,2.48639,1.3438,1.22065,1.11676,0.651572,0.650431,0.412601,0.41114,-0.0312393,9.21075,9.10689,8.60519,8,8,7.59475,7.2715,5.59596,22.9981,22.1353,21.6143,20.9348,20.2802,19.2131,18.4283,15.0241,5.31582,4.98178,4.62022,3.79891,3.6748,3.46,3.46,1.78091,3.94268,3.27027,2.8167,2.33816,1.9072,1.63969,1.09719,0.854127,0,0,0,0,0,0,0,3,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,0.764862,0.5,0.262806,"499-80-9","2,4-PYRIDINEDICARBOXYLIC ACID","2,4-Pyridinedicarboxylic acid","pyridine-2,4-dicarboxylic acid","OC(=O)c1cc(cc[n]1)C(O)=O",-1.827,10365,"pyridine-24-dicarboxylic acid","pyridine-24-dicarboxylic acid","pyridine-24-dicarboxylic acid","pyridine-24-dicarboxylic acid","pyridine-24-dicarboxylic acid","lutidinic acid","InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H(H910)(H1112)","MJIVRKPEXXHNJT-UHFFFAOYSA-N","C7H5NO4",167.12,"C1=CN=C(C=C1C(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/10365","Train"
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"Row851",0,0,0,0,0,0,0,0,0,0,0,2,0,9,0.818182,2,0,13,14,0,0,0,0,8,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174.199,6.69997,26,12,25,11,0,0,0,122.211,36.9085,1.41956,2,0.0416667,6.35611,1.56522,1.69838,9,45.3562,44.6667,0.412722,15.7833,0.607049,25.8588,0.99457,26.2348,1.00903,32.896,1.26523,15.7895,0.607287,46,178,52,2,220,28,986,2218,819,3777,13.1162,51.1468,268,4.06061,26.0587,18.431,268,-20.2547,438,9.21548,4.59581,268,876,18.431,66,268,249.25,249.273,260.671,248.98,248.13,248.143,297.512,2.91191,1.81675,1.81657,1.71745,1.81891,1.82565,1.82555,2.06537,2.45071,3.04611,21.2409,107.24,38.3333,3.19444,9.39734,5.6259,4.77926,2.31295,1.45873,0.906474,0.783112,0.511445,0.398271,0.256994,0.182341,0.129496,6.95356,4.06257,2.70169,1.53128,0.906005,0.515642,0.579464,0.369324,0.225141,0.170143,0.113251,0.0736632,9.39734,5.6259,4.77926,2.31295,1.45873,0.906474,1.10797,36.0648,2.44212,49.8401,21.5098,11.2727,6.95093,10.3936,6.52966,156,88,7.33333,1.33333,8,34,128,22,0.530556,0.21654,0.0888815,0.0446154,0.8,2,0.597494,2.25163,3.06904,5.77693,202.556,1548.22,2.25163,3.55685,1.25163,3.81569,2.93191,1.6871,37.6313,0.55278,0.903823,1.38587,1.41956,36.9085,0.302005,3.28088,0.298547,2.14162,55.6821,0.455621,2.55882,0.450404,2.35353,61.1919,0.500705,2.34691,0.494972,2.93121,76.2114,0.623603,1.76923,0.616462,3.2389,84.2114,0.689063,1.46154,0.681173,3.2389,84.2114,0.689063,1.46154,0.681173,2,0.00000000000000544009,42.6266,42.6308,44.8024,51.8894,42.5755,42.415,42.4174,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,84.2531,84.2645,90.0785,109.502,84.116,83.6855,83.692,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,9,8,7,6,5,4,4,0,11,10,9,8,7,6,9,0,78,101,1.29487,0.259336,22.4951,12.2719,12.2719,0,0,0,0,0,0,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,23,44,91,176,362,719,12,22,0,70,0,244,13.5588,17.101,13.4332,11.8739,10.51,9.14619,7.78233,6.41847,14.5826,19.768,20.5852,17.6755,14.7738,11.8721,8.97042,6.06872,26.446,45.0914,61.7717,54.4106,46.1712,37.9317,29.6923,21.4528,15.1482,20.1227,20.6043,17.8395,14.8619,11.8843,8.99609,5.5292,0.614858,0.529902,0.604768,0.561346,0.505518,0.431081,0.437163,-0.337699,0.760636,0.858104,0.90194,0.803156,0.676149,0.506805,0.618071,-0.0112221,1.00205,0.880258,0.955923,0.849083,0.711717,0.528562,0.421213,0.167866,0.791603,1.00966,0.91764,0.927156,0.939391,0.955705,0.991137,0.819361,0.133538,0.0488742,0.0615214,0.0692116,0.079099,0.0922822,0.0845008,0.334433,0.16563,0.523431,0.654775,0.736622,0.841854,0.982163,0.868037,0.0672836,0.513324,0.58934,0.684992,0.770617,0.880705,1.02749,0.507265,0.504488,1.51491,0.632025,0.790165,0.888936,1.01593,1.18525,1.19252,3.87877,2.5,0.666667,0.375,0.24,0.166667,0.122449,0.0625,0.0987654,0,0,0.227273,0.0606061,0.0340909,0.0218182,0.0151515,0.0111317,0.00568182,0.00897868,0,0,0.384732,8.03081,8.02647,7.99931,7.999,6.19042,6.14593,6.08976,6.02178,20.7725,20.732,20.6813,20.617,20.5483,20.4826,20.4286,20.3929,3.51766,3.51272,3.45933,3.459,2.65881,2.61183,2.55199,2.48132,1.09381,1.00777,0.933322,0.882865,0.651447,0.650276,0.412373,0.410873,9.09865,9.0975,8,8,7.80829,7.31248,6.64192,5.90775,22.4852,22.2026,21.7411,21.1328,20.438,19.7407,19.1382,18.7264,4.9694,4.96043,4.23144,3.68852,3.46,3.46,2.9943,2.24886,3.22072,3.16805,2.69915,2.09477,1.36615,1.12659,1.09365,0.640966,0,6,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,4,2,0,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,0.684129,0,1.121,"505-48-6","SUBERIC ACID","Octanedioic acid","octanedioic acid","OC(=O)CCCCCCC(O)=O",-1.169,10457,"octanedioic acid","octanedioic acid","octanedioic acid","octanedioic acid","octanedioic acid","suberic acid","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2(H910)(H1112)","TYFQFVWCELRYAO-UHFFFAOYSA-N","C8H14O4",174.19,"C(CCCC(=O)O)CCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/10457","Train"
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"Row853",0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,6,8,0,0,0,0,4,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,159.079,10.6053,15,7,14,6,0,0,2,58.6034,24.6034,1.64022,0,0.176777,3.46574,1.55556,1.64067,4,19.249,16,0.471405,10.1825,0.678835,14.7373,0.982484,14.4534,0.963563,18.128,1.20853,14.0733,0.938221,22,17.2335,16,0,11.2335,14.6667,204,167.746,146,108.074,7.29714,6.85565,56,2.66667,11.15,8.81429,56,-7.49804,63,4.40714,2.8851,56,126,8.81429,21,56,34.1949,34.0298,54.3802,53.6033,51.605,55.2952,34.8904,2.44747,2.74279,2.74588,2.36125,2.38223,2.42343,2.34576,2.72784,0.702418,0.236283,1.4952,15.2692,9.33951,1.33422,5.53553,3.41421,2.06066,1.20711,0.676777,0.353553,0.790791,0.569036,0.412132,0.301777,0.225592,0.176777,6.32096,4.33562,2.97101,2.25476,1.28817,0.694365,0.902994,0.722603,0.594202,0.563689,0.429389,0.347183,4.63316,2.60948,1.37377,0.647603,0.340073,0.157135,2.16781,33.2635,1.84,19.7821,9.65148,7.92208,6.92208,6.92208,7.83389,54,33,4.71429,0.897959,2.85714,12,28,9,0.452381,0.219388,0.0965986,0.0428571,1,2,0.802101,1.95021,2.3983,4.16899,50.3644,233.463,1.95021,2.77424,0.863121,2.75163,2.44001,1.25987,15.0183,0.666081,1.0195,1.72971,1.64022,24.6034,0.419828,2.26667,0.430804,1.64022,24.6034,0.419828,2.26667,0.430804,2.44022,36.6034,0.624595,1.46667,0.640924,2.44022,36.6034,0.624595,1.46667,0.640924,2.44022,36.6034,0.624595,1.46667,0.640924,2.44022,36.6034,0.624595,1.46667,0.640924,1.84776,0.000000000000000777156,10.2013,10.1484,16.1567,10.4484,15.8612,15.2741,16.3725,1.91912,1.94781,0.112698,1.72611,0.397704,0.565331,0.208625,18.8254,18.6919,32.2006,19.5696,31.3248,29.9828,32.5364,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,4,3,2,1,0,0,0,0,4,3,2,1,0,0,0,0,28,28,1,0,12.8338,7.43457,7.43457,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,6,11,20,37,68,126,275,7,12,0,32,0,96,13.9137,14.8288,20.038,7.60287,7.28619,9.73131,0,0,9.36958,12.0691,10.1911,6.49029,6.11294,3.2195,0,0,14.2915,25.7864,24.5945,14.6362,18.3616,10.2296,0,0,14.8929,21.6681,24.0221,8.7802,10.0128,8.41763,0,0,0.0692839,0.0823332,1.23338,0.0552601,0.0808715,1.61997,0,0,0.691509,0.484834,0.867359,0.769264,0.291452,0.0492464,0,0,0.969265,0.856735,0.918737,0.921323,0.616027,0.247722,0,0,0.226833,0.262875,1.0948,0.242297,0.340133,2.48141,0,0,1.05253,1.26304,0.0230801,1.23184,1.84777,0,0,0,0.312229,0.374675,0.00675184,0.365055,0.547582,0,0,0,0.933899,1.12068,0.0157724,0.794152,1.19123,0,0,0,1.65477,1.98573,0.219212,0.974845,1.46227,0,0,0,0.5,0.222222,0.125,0.08,0.0555556,0,0,0,0,0,0.0833333,0.0370371,0.0208333,0.0133333,0.00925926,0,0,0,0,0,0.163796,17.0021,17.0001,16.002,6.10039,6.09746,5.89946,5.89849,0,24.4342,22.4569,22.4547,20.6752,20.6742,20.4764,20.474,0,3.29626,3.29362,2.74414,2.56008,2.51154,2.3633,2.33107,0,3.01033,2.32586,2.32348,1.157,1.15498,0.959517,0.954835,0,17.091,17.0909,16.1978,6.95148,6.84336,4.95762,4.86778,0,24.9186,22.9595,22.9302,21.2467,20.9574,19.402,19.2311,0,4.45876,4.17455,3.67663,2.84446,2.03232,1.20099,0.712293,0,3.85875,3.01202,2.88177,1.58936,1.12006,0.417574,0.158381,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,-0.534734,0,2.60411,"505-60-2","DI-2-CHLOROETHYL SULFIDE","Bis-(2-chloroethyl)sulfide","bis(2-chloroethyl) sulfide","ClCCSCCCl",-2.363,10461,"1-chloro-2-(2-chloroethylsulfanyl)ethane","1-chloro-2-(2-chloroethylthio)ethane","1-chloro-2-(2-chloroethylsulfanyl)ethane","1-chloro-2-(2-chloroethylsulfanyl)ethane","1-chloranyl-2-(2-chloroethylsulfanyl)ethane","1-chloro-2-(2-chloroethylthio)ethane","InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2","QKSKPIVNLNLAAV-UHFFFAOYSA-N","C4H8Cl2S",159.08,"C(CCl)SCCCl","https://pubchem.ncbi.nlm.nih.gov/compound/10461","Train"
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tebutate","Hydrocortisone tebutate","[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate","CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",-5.511,23424017,"[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 33-dimethylbutanoate","33-dimethylbutanoic acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>S</I>10<I>R</I>11<I>S</I>13<I>S</I>14<I>S</I>17<I>R</I>)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 33-dimethylbutanoate","[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 33-dimethylbutanoate","[2-[(8S9S10R11S13S14S17R)-1013-dimethyl-1117-bis(oxidanyl)-3-oxidanylidene-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 33-dimethylbutanoate","33-dimethylbutyric acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-3-keto-1013-dimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C27H40O6/c1-24(23)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(164)23(18)20(29)13-26(1927)5/h1218-20232932H6-1113-15H21-5H3/t18-19-20-23+25-26-27-/m0/s1","FNFPHNZQOKBKHN-KAJVQRHHSA-N","C27H40O6",460.6,"CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC(C)(C)C)O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/23424017","Train"
"Row857",0,0,0,0,2,0,0,0,0,0,0,13,2,9,0.409091,1,12,29,14,0,0,0,0,16,0,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,325.195,9.2913,35,21,36,22,2,0,2,179.525,55.467,1.58477,7,0.00100234,13.8108,1.76224,1.93027,35,92.4029,83.4286,0.227926,25.2502,0.721434,34.8235,0.994958,35.2065,1.0059,43.432,1.24091,30.9962,0.885607,106,271.21,214,14,469.306,45.6667,3592,5741.77,3446,8412.83,20.2568,181.24,876,4.17143,72.1909,45.7714,720,29.0929,1364.5,22.8857,2.21088,1308,5537,24.0604,150.083,2690,674.64,674.176,743.155,691.296,685.891,691.024,845.866,2.1295,2.48749,2.48801,2.38677,2.46663,2.47418,2.4671,2.63191,2.994,5.38397,24.1587,104.323,48.2747,2.29879,15.4578,9.97942,8.96934,7.57454,5.64626,4.34582,0.736087,0.45361,0.289334,0.184745,0.11523,0.073658,12.8574,7.15426,5.31754,3.59879,2.27206,1.59427,0.612257,0.325194,0.171533,0.0877753,0.0463687,0.0270215,14.7912,9.59452,8.42501,7.18964,5.42404,4.07757,0.975582,68.213,3.10303,159.517,48.7289,15.9891,6.58272,3.27263,5.01199,320,158,7.52381,1.12018,14.7347,53,639,65,0.581179,0.347966,0.179284,0.101371,1,2,0.418316,2.3983,3.0235,7.52292,634.935,6590.08,3.3447,4.35804,1.90352,5.10473,2.89905,2.05827,37.0257,0.330979,0.488516,1.01229,1.58477,55.467,0.308966,3.54451,0.292056,2.68027,93.8095,0.522543,2.44901,0.493944,3.622,126.77,0.706142,1.50728,0.667494,3.85057,134.77,0.750704,1.27871,0.709617,3.85057,134.77,0.750704,1.27871,0.709617,3.85057,134.77,0.750704,1.27871,0.709617,2.48135,3.58352,66.5426,66.4891,74.0684,85.5656,68.51,67.9174,68.5378,2.04412,2.07023,-0.29812,-2.86231,1.16224,1.35228,1.09036,131.041,130.908,148.435,173.994,135.858,134.482,135.985,0,0,125.792,0,0,0,0,0,0,0,0,0,125.792,0,0,0,0,0,0,0,31,41,49,59,60,60,48,36,28,89.5,147.75,248.625,278.25,376.875,426.938,428.625,520.172,475,3361.97,7.07784,32.552,41.7267,21.1076,21.2967,0,0,0,0,0,0,0,0,6,0,0,0,40,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,22,53,125,304,737,1812,3074,21,44,0,168,0,794,28.4343,43.6712,50.8383,45.8989,42.8623,45.4035,41.5197,23.884,25.8647,37.8986,44.1375,43.4295,43.1562,41.7983,34.6689,22.49,37.7271,62.3725,82.8684,85.3354,91.5193,88.3958,79.2634,59.372,39.2237,58.1817,65.9946,60.1802,57.2981,61.0723,52.5026,37.1316,0.469242,0.526962,0.39305,0.174063,0.137127,0.355655,0.246886,1.05959,0.42425,0.173585,0.3122,0.442408,0.660901,0.840533,0.670669,0.240564,0.679819,0.540577,0.555761,0.510661,0.75269,1.04716,0.952321,0.852791,0.230255,0.307215,0.323536,0.266461,0.262445,0.472964,0.838712,0.910929,0.522501,0.67835,0.610594,0.378234,0.395399,1.12234,1.9433,3.22621,0.259255,0.341704,0.375476,0.674976,0.563814,0.321044,0.599307,0.90542,0.479877,0.742405,0.696786,0.804846,0.757367,0.792073,1.23383,2.08697,0.429278,0.511341,0.664628,0.78221,0.848635,1.21474,2.31005,1.91704,5.5,3.77778,2.25,1.24444,0.708333,0.605714,0.322917,0.139582,0.05125,0,0.275,0.188889,0.1125,0.0622222,0.0354167,0.0302857,0.0161458,0.00697909,0.0025625,0,0.730001,17.0021,17.0001,8.02898,8.00592,8.00297,6.32407,6.29682,6.18933,22.457,22.4547,20.9038,20.8753,20.7706,20.7275,20.7275,20.7252,3.51589,3.47215,3.46699,3.2973,3.29444,2.78963,2.76343,2.6515,1.18333,1.10751,1.08134,0.996809,0.967744,0.634919,0.627762,0.411784,17.0924,17.0924,9.27537,8.74859,8.43091,8.3174,8.25789,7.41463,23.4092,23.3325,22.93,22.6079,22.0409,21.8042,21.8042,21.663,5.34992,5.03936,4.97622,4.48602,4.08725,4.03668,3.79626,3.69474,4.11752,3.9617,3.50304,3.03678,2.95595,2.60674,2.60674,2.33798,1,1,0,1,0,0,0,8,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,3,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,8,2,2,0,0,0,0,1,0,0,1,1,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.286849,0.545455,4.46832,"510-15-6","CHLOROBENZILATE","Chlorobenzilate","ethyl bis(4-chlorophenyl)(hydroxy)acetate","CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1",-4.512,10522,"ethyl 22-bis(4-chlorophenyl)-2-hydroxy-acetate","22-bis(4-chlorophenyl)-2-hydroxyacetic acid ethyl ester","ethyl 22-bis(4-chlorophenyl)-2-hydroxyacetate","ethyl 22-bis(4-chlorophenyl)-2-hydroxyacetate","ethyl 22-bis(4-chlorophenyl)-2-oxidanyl-ethanoate","22-bis(4-chlorophenyl)-2-hydroxy-acetic acid ethyl ester","InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(2011-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-1020H2H21H3","RAPBNVDSDCTNRC-UHFFFAOYSA-N","C16H14Cl2O3",325.2,"CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O","https://pubchem.ncbi.nlm.nih.gov/compound/10522","Train"
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"Row862",0,0,0,0,2,0,0,0,0,0,0,14,2,6,0.3,2,12,28,14,0,0,0,0,12,4,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278.336,8.43442,33,19,34,20,2,0,0,166.465,60.1425,1.8225,7,0.00200469,12.4245,1.74046,1.92307,27,81.9367,76,0.260743,22.5726,0.684018,32.6588,0.989661,33.4089,1.01239,41.344,1.25285,24.437,0.740516,98,274.444,194,14,565.132,42,3018,5262.44,2940,8572,18.8569,150.336,722,4.22222,60.7627,39.7411,587.334,26.1673,1174.5,19.8705,3.45009,1152,5370,18.3221,113.061,2637,430.72,430.733,596.406,532.679,522.996,532.079,487.971,1.88682,2.75177,2.7516,2.41811,2.56641,2.58966,2.56632,2.98032,5.65134,5.27129,28.6508,102.08,49.1574,2.58723,14.0436,8.86501,8.93298,6.21194,5.23254,3.46827,0.739137,0.443251,0.308034,0.188241,0.127623,0.0753971,11.3998,7.05656,5.79872,3.76599,2.60494,1.6804,0.599988,0.352828,0.199956,0.114121,0.0635352,0.0365304,13.8769,8.3176,8.06599,5.47574,4.55737,2.86715,1.05848,63.8873,3.01962,133.994,43.6911,13.4955,4.97737,3.29317,3.53538,306,149,7.84211,1.34072,12,54,418,55,0.598308,0.317861,0.160432,0.0827641,1,2,0.44715,2.48426,3.11154,7.1933,532.073,5193.56,3.61635,4.22161,2.10209,5.08085,2.95984,1.98975,30.2603,0.280568,0.427797,0.802198,1.8225,60.1425,0.361292,3.22189,0.337981,2.86173,94.4371,0.567309,2.18266,0.530705,3.91956,129.346,0.777014,1.12483,0.726879,4.33198,142.955,0.85877,0.712417,0.803361,4.39258,144.955,0.870785,0.651811,0.8146,4.21076,138.955,0.834741,0.833629,0.780882,2.38548,3.58352,47.7239,47.7258,64.8286,53.8164,58.0568,57.0756,57.9752,1.69643,1.69381,-0.568384,-3.56013,1.17381,1.27167,1.28951,95.1599,95.1652,130.226,111.737,115.497,113.421,115.312,0,0,108.57,0,0,0,0,0,0,0,0,0,108.57,0,0,0,0,0,0,0,29,33,41,46,49,36,38,32,32,86,146.25,229.5,275.625,243,303.75,318.938,440.438,427,3624.43,8.48814,36.0526,37.7248,19.0893,19.2894,28,32,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,49,111,270,620,1510,2599,19,40,0,156,0,718,31.1079,40.6364,41.1071,37.3094,32.5516,28.1161,17.1314,13.0124,23.0003,32.5221,35.7284,33.1683,29.1161,25.6842,22.5588,17.9659,36.1046,59.7073,71.2617,74.4961,68.6119,60.5313,55.0954,38.1933,40.6326,56.177,61.4034,53.5365,45.7074,39.4965,29.9294,25.0481,-0.13626,0.287586,0.0202149,0.209878,-0.230607,0.161718,0.0533319,0.0731312,0.0542228,0.304108,0.238805,0.660172,0.0901191,0.352811,0.594868,0.948693,0.491608,0.497444,0.569711,0.647925,0.479142,0.405137,0.985637,1.14331,0.796829,0.624124,0.672965,0.678651,0.878824,0.568916,0.402382,0.477058,0.934536,0.610489,0.853819,0.79755,0.983579,0.0285102,0.0484428,0.0454112,0.41542,0.550643,0.543124,0.653558,0.359542,1.20389,0.583472,0.677206,0.880526,0.787765,0.962714,0.675032,0.793829,1.50102,1.15234,1.25325,2.79163,1.23359,2.01925,1.47198,2.96082,0.417582,0.658712,0.653009,6.5,2.44445,1.9375,1.11556,0.791667,0.284082,0.236111,0.106324,0.10125,0.0123457,0.361111,0.135803,0.107639,0.0619753,0.0439815,0.0157823,0.0131173,0.00590689,0.005625,0.000685871,0.751627,16.0131,7.999,7.99002,7.06887,7.02578,7.01256,7.00123,6.29999,24.4418,20.8828,20.8109,20.7275,20.7274,20.6937,20.6532,20.5098,3.56203,3.459,3.06204,2.98872,2.96189,2.95074,2.76944,2.67287,1.03363,1.02347,0.459,0.434283,-0.00345161,-0.00793308,-0.0202393,-0.0471202,16.6627,9.02911,8.57932,8.08992,8,7.75982,7.71001,7.48489,25.1758,22.9901,22.6486,21.8159,21.8042,21.7618,21.4306,20.1287,5.58218,5.24761,4.933,4.23599,4.10821,3.95761,3.69474,3.46,5.14347,3.80606,3.68845,2.75022,2.64164,2.60674,2.4856,1.86052,2,0,0,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,3,0,0,0,0,0,0,0,3,1,1,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.80735,-0.140787,0.6,-0.0423753,"515-64-0","SULFISOMIDINE","Sulfisomidine","4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide","Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]c(C)[n]1",-2.238,5343,"4-amino-N-(26-dimethylpyrimidin-4-yl)benzenesulfonamide","4-amino-N-(26-dimethyl-4-pyrimidinyl)benzenesulfonamide","4-amino-<I>N</I>-(26-dimethylpyrimidin-4-yl)benzenesulfonamide","4-amino-N-(26-dimethylpyrimidin-4-yl)benzenesulfonamide","4-azanyl-N-(26-dimethylpyrimidin-4-yl)benzenesulfonamide","4-amino-N-(26-dimethylpyrimidin-4-yl)benzenesulfonamide","InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(1718)11-5-3-10(13)4-6-11/h3-7H13H21-2H3(H141516)","YZMCKZRAOLZXAZ-UHFFFAOYSA-N","C12H14N4O2S",278.33,"CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N","https://pubchem.ncbi.nlm.nih.gov/compound/5343","Train"
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-/m0/s1","HLBPOYVRLSXWJJ-PDSMFRHLSA-N","C22H22O8",414.4,"COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O","https://pubchem.ncbi.nlm.nih.gov/compound/92122","Train"
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"Row873",0,0,0,0,1,0,0,0,0,0,0,9,1,6,0.4,3,6,21,6,0,0,0,0,9,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210.145,10.0069,21,15,21,15,1,0,0,92.2387,32.6898,1.55666,6,0.0130946,8.67111,1.57895,1.7826,22,57.5012,47.2,0.258725,15.3991,0.733291,22.2941,1.06162,22.9555,1.09312,27.696,1.31886,17.0357,0.811224,72,306,136,9,473,36,1383,3543,1197,7365,14.7683,166.457,354,3.37143,42.7381,29.1905,295,0,457.5,14.5952,1.75051,552,1968,16.823,73.1175,879,264,264.044,286.105,263.477,261.832,261.857,357.512,2.65019,3.11985,3.11958,2.97151,3.12307,3.13313,3.13298,3.49121,3.14306,3.64476,37.2717,53.6087,55,3.66667,11.5854,6.93043,6.63289,4.65107,3.4626,2.71025,0.772361,0.462029,0.315852,0.186043,0.1194,0.0797134,7.29844,3.77123,2.67582,1.72734,1.04072,0.62645,0.486562,0.251415,0.12742,0.0690934,0.0358868,0.018425,11.5854,6.93043,6.63289,4.65107,3.4626,2.71025,0.754245,45.0467,2.49142,91.6004,28.8289,11.206,4.10594,2.32658,3.06742,159,84,5.6,0.96,8.74667,33,213,28,0.59254,0.333345,0.162582,0.0939745,0.75,2,0.520919,1.9899,2.65718,6.53699,279.004,2314.1,3.10689,3.87699,1.92193,4.59416,2.566,1.87184,28.7576,0.467528,0.677099,1.45243,1.55666,32.6898,0.354404,2.83566,0.32738,2.52164,52.9545,0.574103,1.87068,0.530326,3.06973,64.4642,0.698885,1.32259,0.645594,3.52257,73.974,0.801985,0.869746,0.740832,3.97542,83.4838,0.905084,0.416899,0.83607,4.29708,90.2387,0.978317,0.0952381,0.903718,2.37533,1.79176,36.5768,36.5835,39.9904,51.0669,36.4967,36.2452,36.249,1.5,1.49563,-0.710527,-8.58528,1.55233,1.71676,1.71429,71.6537,71.6714,80.6914,110.719,71.4411,70.7737,70.7838,0,0,42.619,0,0,0,0,0,0,0,0,0,42.619,0,0,0,0,0,0,0,21,25,29,34,31,25,8,4,0,62.25,102.375,170.438,202.5,235.406,91.125,68.3438,0,207,1005.94,4.8596,9.0084,28.9522,15.1398,15.3663,0,0,0,0,0,0,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,36,82,196,459,1095,1898,15,30,0,114,0,516,17.5794,26.0705,27.4179,27.305,23.1025,13.544,7.7264,0.454191,15.0982,20.9871,24.0279,22.1441,15.987,8.66481,4.00023,1.12934,24.1407,34.7087,43.7725,49.926,46.1279,29.4874,16.7091,6.11492,21.3928,29.4114,31.8312,25.5155,16.0955,7.89239,3.08808,0.89809,0.490323,0.597443,0.183904,-0.352328,-0.307164,-0.162314,0.449026,0,-0.00369567,0.0785411,0.504848,0.48226,0.438944,0.555036,1.26764,0,0.827213,0.804272,0.871121,0.586649,0.367133,0.262284,0.194658,0,0.416424,0.638177,0.587443,0.682811,1.0332,1.35388,2.06904,0,0.275667,0.207813,0.276534,0.431114,0.414464,0.341857,0.0163616,0,0.262752,0.403763,0.652193,0.632705,0.376416,0.274419,0.324125,0,0.881557,1.04265,0.647032,0.739547,0.942238,0.998705,0.61945,0,0.901552,0.66359,1.22939,1.8031,1.5209,1.16128,0.0686855,0,4,2.22222,1.3125,1.13333,0.708333,0.163265,0,0,0,0,0.285714,0.15873,0.09375,0.0809524,0.0505952,0.0116618,0,0,0,0,0.681404,8.03302,8.02647,8.02647,7.99944,7.999,7.999,6.31899,6.18416,20.9012,20.7703,20.7419,20.621,20.5871,20.5511,20.4168,20.3902,3.5203,3.51275,3.51267,3.45948,3.459,3.459,2.7865,2.64931,1.20213,1.07064,0.652163,0.650433,0.650374,0.413349,0.411143,0.411026,9.22967,9.11777,9.06949,8.36643,8,8,8,7.35639,23.2611,22.375,22.0369,21.2972,20.9348,20.5395,19.2421,19.0042,5.3576,5.01496,4.89689,4.48415,3.67805,3.64302,3.46,3.46,4.12063,3.41639,3.11721,2.7007,2.3381,2.03655,1.48301,1.10481,0,0,0,0,0,0,0,3,3,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,3,3,0,0,0,0,0,0,0,0,3,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,1.45479,0.4,1.13907,"528-44-9","TRIMELLITIC ACID","1,2,4-Benzenetricarboxylic acid","benzene-1,2,4-tricarboxylic acid","OC(=O)c1ccc(cc1C(O)=O)C(O)=O",-1,10708,"benzene-124-tricarboxylic acid","benzene-124-tricarboxylic acid","benzene-124-tricarboxylic acid","benzene-124-tricarboxylic acid","benzene-124-tricarboxylic acid","trimellitic acid","InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H(H1011)(H1213)(H1415)","ARCGXLSVLAOJQL-UHFFFAOYSA-N","C9H6O6",210.14,"C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/10708","Train"
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"Row876",0,0,0,0,2,0,0,0,0,0,0,13,2,8,0.380952,1,12,28,10,0,0,0,0,14,1,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,281.237,9.37458,30,20,31,21,2,0,3,147.207,53.9296,1.79765,7,0.00141753,13.1177,1.75182,1.92685,29,88.0039,82.8,0.253726,21.6444,0.721481,31.0941,1.03647,32.1336,1.07112,37.184,1.23947,23.4041,0.780138,102,392,198,14,652,47,3420,7586,3305,15390,19.6653,238.05,828,4.35789,65.3798,42.131,688.167,29.1635,1369,21.0655,3.55764,1448,7692,19.6944,117.255,3601,625.101,623.287,709.983,619.783,619.272,612.463,853.419,1.90886,2.32845,2.33139,2.2224,2.33352,2.3358,2.34094,2.53435,5.69047,4.59228,41.9761,158.774,65.0833,3.25417,14.7507,9.37603,9.28369,6.46781,5.12644,4.05246,0.737536,0.446478,0.309456,0.184795,0.122058,0.0810491,10.1082,5.64339,4.0543,2.62638,1.70739,1.09693,0.505408,0.268733,0.135143,0.0750394,0.0406522,0.0219386,14.7507,9.37603,9.28369,6.46781,5.12644,4.05246,0.806199,60.0691,3.09453,143.998,38.0322,14.2574,5.45405,3.45444,3.88804,304,150,7.5,1.15,12.52,60,456,42,0.593571,0.322698,0.160693,0.0865794,0.8,2,0.432193,2.22821,3.0989,7.3528,588.79,6088.12,3.4037,4.299,1.84644,5.04597,2.94965,2.01927,36.3133,0.308525,0.471151,0.880436,1.79765,53.9296,0.366353,3.10924,0.342545,2.76141,82.8422,0.562761,2.14548,0.52619,3.65656,109.697,0.74519,1.25033,0.696764,4.45656,133.697,0.908226,0.450326,0.849205,4.74839,142.452,0.967699,0.158496,0.904813,4.74839,142.452,0.967699,0.158496,0.904813,2.36985,3.58352,64.3202,64.1075,73.3858,92.3709,63.7683,63.6926,63.0061,1.64286,1.74435,-0.803004,-10.6181,1.75652,1.83894,1.92783,126.997,126.471,147.575,195.36,125.78,125.546,124.084,0,0,107.209,0,0,0,0,0,0,0,0,0,107.209,0,0,0,0,0,0,0,30,35,42,50,46,50,47,49,43,84,141,230.625,241.313,334.969,399.938,561.938,729,525,6110.82,11.6397,62.9828,39.801,20.068,20.2781,0,8,0,0,15,0,0,0,0,0,0,54,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,51,116,280,649,1559,2696,20,42,0,162,0,744,24.6225,39.9482,37.1039,35.5559,31.3544,24.6532,24.7346,23.2418,22.2169,31.8488,34.6393,32.1388,28.6292,25.863,22.4656,16.9498,33.8365,56.5953,66.5135,74.4982,64.8649,56.8464,49.5124,46.3047,32.4775,45.1568,47.4584,40.8148,36.9137,33.6885,26.7025,15.7114,0.416334,0.31819,-0.0888368,0.0200968,0.552729,0.336232,-0.0873369,-0.615057,0.299045,0.47507,0.532137,0.678737,0.688564,0.666696,0.520095,0.627118,0.853045,0.795111,0.645708,0.612557,0.724235,0.906114,0.58657,0.181284,0.490411,0.82468,0.649754,0.72684,0.769159,0.579368,0.706457,0.949881,0.260818,0.188601,0.2867,0.331722,0.255917,0.274536,0.466273,0.74027,0.215564,0.231892,0.635315,0.566747,0.553517,0.382059,0.601475,0.997439,0.769676,0.656378,0.751513,0.59633,0.579603,0.498852,0.609186,0.504309,0.851138,1.07974,1.70851,1.51142,0.730575,0.862818,1.42291,2.12886,5.5,2.44445,1.625,1.06222,0.659722,0.386122,0.355903,0.279667,0.046875,0,0.289474,0.128655,0.0855263,0.0559064,0.0347222,0.0203222,0.0187317,0.0147193,0.00246711,0,0.650524,9.01409,8.999,8.999,8.02864,7.99917,7.02071,6.31073,6.30252,20.8966,20.8826,20.7481,20.7477,20.7284,20.7275,20.5862,20.5825,3.9468,3.919,3.919,3.51523,3.45917,2.98037,2.77219,2.76868,1.08001,1.04422,0.650986,0.41185,0.295,0.295,0.252771,-0.0136245,9.85353,9.15875,9,9,8.72615,8.44176,8,7.85856,23.1641,23.1197,22.1161,22.097,21.879,21.8042,20.9156,20.8413,5.35504,5.24768,4.91562,4.70733,4.16876,3.92,3.92,3.71295,4.0342,3.94114,3.11631,3.05377,2.77625,2.60674,2.28832,2.13175,0,0,0,1,0,0,0,8,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,8,2,2,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,4.80735,-0.217343,0.571429,4.39964,"530-78-9","FLUFENAMIC ACID","Flufenamic acid","2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid","OC(=O)c1ccccc1Nc1cc(ccc1)C(F)(F)F",-3.3,3371,"2-[3-(trifluoromethyl)anilino]benzoic acid","2-[3-(trifluoromethyl)anilino]benzoic acid","2-[3-(trifluoromethyl)anilino]benzoic acid","2-[3-(trifluoromethyl)anilino]benzoic acid","2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid","2-[3-(trifluoromethyl)anilino]benzoic acid","InChI=1S/C14H10F3NO2/c15-14(1617)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-818H(H1920)","LPEPZBJOKDYZAD-UHFFFAOYSA-N","C14H10F3NO2",281.23,"C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F","https://pubchem.ncbi.nlm.nih.gov/compound/3371","Train"
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"Row881",0,0,0,1,1,0,0,0,0,0,0,13,2,8,0.380952,2,11,28.5,17,0,0,0,0,12,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.424,8.47092,37,20,38,21,2,0,0,192.75,68.2434,1.84441,8,0.00173611,12.7122,1.69014,1.88818,28,88.5426,85.3,0.265542,24.8148,0.67067,36.4196,0.984314,37.0688,1.00186,46.208,1.24886,27.7472,0.749924,106,266.507,220,16,550.382,44,3530,5656.59,3418,8347.92,19.8403,442.044,853,4.48947,65.3275,42.3182,709.467,30.0662,1486,21.1591,3.80514,1241,5703,22.9548,135.459,2965,487.053,487.022,716.037,655.506,639.327,658.749,538.327,1.86118,2.61641,2.61629,2.25751,2.38636,2.41406,2.38222,2.82346,5.57528,5.35804,29.9219,61.738,49.2963,2.46481,14.9663,9.18249,9.89153,6.70177,4.99916,3.55575,0.748313,0.437261,0.30911,0.18616,0.119028,0.0756542,13.8224,8.982,8.92497,6.56819,4.47063,3.06359,0.691121,0.427714,0.278905,0.18245,0.106444,0.0651828,14.5639,8.36291,8.58926,5.38733,3.80745,2.62244,1.28314,69.9664,3.08012,144.675,50.5643,14.9443,5.14789,3.56598,3.84657,351,172,8.6,1.4,14.16,62,466,60,0.615476,0.322785,0.14306,0.0763032,0.833333,2,0.432193,2.52193,3.23406,7.32839,614.472,6251.12,3.48418,4.29429,2.12113,5.06115,3.07408,2.01225,36.5114,0.299212,0.461788,0.838205,1.84441,68.2434,0.354052,3.36504,0.334874,3.11174,115.134,0.597325,2.09772,0.56497,3.87745,143.466,0.74431,1.33201,0.703993,3.98556,147.466,0.765062,1.2239,0.723621,3.98556,147.466,0.765062,1.2239,0.723621,3.98556,147.466,0.765062,1.2239,0.723621,2.4119,3.4012,51.665,51.662,74.1671,56.6438,68.3091,66.7006,68.656,2.32143,2.31921,-0.512828,-2.9148,1.18543,1.3431,1.26492,102.609,102.608,148.847,118.116,135.433,132.058,136.047,0,50.3373,60.3581,0,0,0,0,0,0,0,0,50.3373,60.3581,0,0,0,0,0,0,0,32,36,42,47,50,45,41,36,34,87.125,143.438,201.938,254.25,271.688,248.063,303.75,402.469,470,3196.9,6.80191,30.7471,39.4145,20.0871,20.2714,26,30,20,0,0,0,0,0,0,8,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,53,121,299,697,1712,2923,20,42,0,170,10,798,35.8663,51.0596,53.3719,46.9172,34.013,31.8008,26.336,18.2178,25.5539,37.9862,42.9519,40.0425,29.2326,23.7185,25.7397,22.4131,40.1707,68.0804,85.7014,106.631,75.5699,47.1248,58.6735,57.133,46.3464,66.202,77.3734,67.5453,45.7565,44.3947,41.2048,28.6042,0.0570536,0.0607897,0.263399,-0.0387756,-0.037153,0.301812,0.0197561,-0.000173515,0.0440497,0.584131,0.405218,0.132431,0.345843,0.224067,0.215954,0.883132,0.455503,0.759559,0.603526,0.326732,0.449692,0.519334,0.369306,1.16582,0.598648,0.55902,0.832449,0.61512,0.550319,0.689147,0.398401,0.457848,1.08308,0.898006,0.805414,0.955681,0.817654,1.00371,0.293734,0.285187,0.449291,0.361376,0.535278,0.904187,0.379074,0.538669,1.58725,0.566058,0.922951,0.623826,0.745691,1.17434,0.466578,0.987005,2.03914,1.22685,2.39666,1.76643,1.87153,2.1246,1.92391,1.84296,0.673612,0.914213,7.5,3.33333,1.75,1.31222,0.708611,0.436825,0.293438,0.17006,0.0990664,0.0866238,0.394737,0.175439,0.0921053,0.0690643,0.0372953,0.0229908,0.0154441,0.00895053,0.00521402,0.00455915,0.825799,16.0133,16.0044,7.999,7.99001,7.17025,7.01288,7.00838,6.87448,24.4426,24.4399,20.8827,20.7957,20.7275,20.7274,20.5839,20.5785,3.56204,3.459,3.12494,2.97277,2.96149,2.83922,2.77774,2.76941,1.063,0.865153,0.459,0.434287,0.132849,-0.00737657,-0.009454,-0.163704,16.663,16.2993,8.79122,8.57928,8.03886,8,7.73667,7.61947,25.1897,25.1286,22.9899,22.5428,21.8042,21.7616,20.877,20.5795,5.59003,5.30312,4.93274,4.41432,3.9656,3.75339,3.69474,3.46,5.14542,4.36513,3.80047,3.02691,2.63395,2.60674,1.98344,1.80643,3,0,0,1,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,3,0,0,0,0,0,0,3,4,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4.83289,-0.118945,0.52381,-0.232836,"535-65-9","Glybuthiazole","Glybuthiazol","4-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide","CC(C)(C)c1[n][n]c(NS(=O)(=O)c2ccc(N)cc2)[s]1",-3.74,10811,"4-amino-N-(5-tert-butyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-tert-butyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-<I>N</I>-(5-<I>tert</I>-butyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-tert-butyl-134-thiadiazol-2-yl)benzenesulfonamide","4-azanyl-N-(5-tert-butyl-134-thiadiazol-2-yl)benzenesulfonamide","4-amino-N-(5-tert-butyl-134-thiadiazol-2-yl)benzenesulfonamide","InChI=1S/C12H16N4O2S2/c1-12(23)10-14-15-11(19-10)16-20(1718)9-6-4-8(13)5-7-9/h4-7H13H21-3H3(H1516)","DVQVBLBKEXITIK-UHFFFAOYSA-N","C12H16N4O2S2",312.4,"CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N","https://pubchem.ncbi.nlm.nih.gov/compound/10811","Train"
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"Row907",0,0,0,0,2,0,0,0,0,0,0,13,3,4,0.235294,2,11,24.5,6,0,0,0,0,9,1,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,351.121,15.9601,22,16,23,17,2,0,1,98.1075,46.0684,2.09402,7,0.00567012,10.3451,1.69912,1.90898,27,61.6412,47.875,0.226308,17.4945,0.795205,22.7529,1.03422,23.247,1.05668,28.192,1.28145,24.5733,1.11697,86,263.469,192,14,573.106,35.9,1612,3156,1503,5413.57,15.3358,116.606,383,3.19167,49.9667,34.1667,289.814,15.261,464.5,17.0833,1.54645,961,4722,10.7558,54.2721,2187,210.713,210.442,282.082,265.117,260.349,268.406,257.975,2.19941,3.94597,3.94664,3.52347,3.66781,3.69941,3.65233,4.34125,6.16058,4.33176,33.2873,150.577,46.6823,2.91764,11.9223,7.4097,7.65679,5.70269,4.54836,3.9736,0.745143,0.435865,0.294492,0.172809,0.105776,0.0709571,10.7277,6.66593,5.63192,3.77531,2.86814,2.28787,0.670484,0.392114,0.216612,0.114403,0.066701,0.0408548,11.1556,6.46707,6.29957,4.76437,3.80839,3.09045,1.17634,69.5008,2.59286,112.774,37.6355,11.5979,3.85007,2.02109,2.79079,170,84,5.25,0.65625,7.73438,35,206,22,0.610714,0.348743,0.18293,0.110939,0.5,2,0.5,1.50524,2.48621,6.74952,298.345,2585.07,2.60846,3.97745,2.12661,4.73276,2.45282,1.91535,22.5698,0.363385,0.515111,1.18385,2.09402,46.0684,0.469571,2.36541,0.424687,2.93172,64.4978,0.65742,1.52771,0.594581,4.15239,91.3526,0.931148,0.30704,0.842144,4.27761,94.1075,0.959228,0.181818,0.86754,4.36852,96.1075,0.979614,0.0909091,0.885978,4.36852,96.1075,0.979614,0.0909091,0.885978,2.48045,3.55535,26.9777,26.9438,36.5345,33.9492,34.1482,33.5095,34.6287,2.65465,2.67031,-0.373489,-4.63237,1.24905,1.38493,1.17271,53.5532,53.5506,73.6208,74.1052,67.5627,66.1351,68.6857,0,0,55.9976,0,0,0,0,0,0,0,0,0,55.9976,0,0,0,53.831,0,0,0,26,33,43,56,53,47,36,31,21,95.25,184.5,348.75,466.594,632.813,757.477,965.355,803.039,392,5091.02,12.9873,52.9836,31.8259,16.0663,16.403,0,18,4,0,0,0,0,4,18,5,0,0,0,0,18,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,43,102,257,625,1569,2629,16,34,0,138,0,676,37.1263,53.9449,70.2906,84.4614,87.4708,24.0694,1.77423,0.0140857,18.453,27.4126,31.2435,29.1188,23.7454,11.6367,3.0384,0.247412,25.7491,41.226,49.8198,51.2402,48.1675,31.415,13.6762,1.74928,37.2266,54.3284,64.3306,70.1685,45.6945,22.0262,4.0189,0.263222,-0.134259,0.0678039,0.00417378,0.0722355,-0.183084,0.121695,0,0,0.199714,0.106316,0.287792,0.426974,0.439409,1.43827,0,0,0.569802,0.547679,0.556595,0.541266,0.686306,0.507395,0,0,-0.026679,-0.0352524,-0.0383742,0.0540175,-0.03675,-0.0593278,0,0,0.700011,0.8614,1.22007,1.24977,2.75893,1.53792,0,0,0.420145,0.354016,0.569757,0.671842,0.759517,0.751541,0,0,0.647751,0.927147,0.868054,0.802219,0.968117,0.770444,0,0,1.26916,0.76755,1.16981,1.31912,2.49412,1.00603,0,0,4.5,2.66667,1.8125,1.61778,0.6875,0.16,0,0,0,0,0.3,0.177778,0.120833,0.107852,0.0458333,0.0106667,0,0,0,0,0.762963,53.0003,16.0135,8.00635,7.99921,7.999,7.98907,7.04475,6.31931,32.516,24.4419,20.9075,20.8088,20.7288,20.7279,20.5819,20.4307,3.57308,3.47276,3.45918,3.459,3.02484,2.78908,2.70406,2.64237,1.23152,1.15398,1.06678,0.660458,0.646107,0.459,0.433825,-0.0313342,53.0213,16.6728,9.06723,8.46534,8.03495,8,8,7.58483,32.6,25.1675,23.2083,22.4789,21.839,21.7883,20.7825,19.4577,5.63579,5.2958,4.67109,4.25987,3.83825,3.71357,3.46,3.46,5.70016,5.15823,4.04635,3.27737,2.82712,2.5489,1.93811,1.73617,0,0,0,0,0,0,0,4,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,0,0,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.61471,-0.0395384,0.647059,0.526081,"547-91-1","5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-","Loretin","8-hydroxy-7-iodoquinoline-5-sulfonic acid","Oc1c(I)cc(c2ccc[n]c12)S(O)(=O)=O",-2.244,11043,"8-hydroxy-7-iodo-quinoline-5-sulfonic acid","8-hydroxy-7-iodo-5-quinolinesulfonic acid","8-hydroxy-7-iodoquinoline-5-sulfonic acid","8-hydroxy-7-iodoquinoline-5-sulfonic acid","7-iodanyl-8-oxidanyl-quinoline-5-sulfonic acid","8-hydroxy-7-iodo-quinoline-5-sulfonic acid","InChI=1S/C9H6INO4S/c10-6-4-7(16(1314)15)5-2-1-3-11-8(5)9(6)12/h1-412H(H131415)","ZBJWWKFMHOAPNS-UHFFFAOYSA-N","C9H6INO4S",351.12,"C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1","https://pubchem.ncbi.nlm.nih.gov/compound/11043","Train"
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"Row957",0,0,0,0,1,0,0,0,0,0,0,4,1,8,0.5,4,0,20,11,0,0,0,0,10,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.014,16.5561,27,16,27,16,1,0,2,128.382,50.354,1.86496,5,0.00801875,9.65194,1.65517,1.82804,21,65.2542,60.375,0.29855,19.9312,0.738193,26.8314,0.993755,27.2024,1.0075,33.592,1.24415,27.4511,1.01671,74,228.048,126,8,320.088,34.3,1900,3246.89,1710,4622.67,16.3416,132.257,483,4.025,44.9302,30.2333,421,0,762.5,15.1166,3.46172,677,2672,18.4728,90.0313,1081,367.658,367.246,459.01,388.798,387.466,387.747,529.416,2.3194,2.4061,2.40727,2.1915,2.33741,2.33944,2.33036,2.59209,1.88629,4.57094,20.9509,95.6847,38.7164,2.41978,12.1294,7.54091,6.63422,4.99155,3.56986,2.40949,0.758087,0.471307,0.315915,0.207981,0.132217,0.0830857,13.0189,6.90715,5.50038,3.30785,2.87432,1.12824,0.813682,0.431697,0.261923,0.137827,0.106456,0.0389048,10.9294,6.84809,5.74432,4.07777,2.8449,2.08426,1.29509,75.0563,2.74363,94.9591,42.4902,14.2695,6.82541,4.5496,6.08719,242,125,7.8125,1.21094,10.7969,43,278,50,0.566964,0.3165,0.150632,0.0774027,1,2,0.5,2.45282,3.06415,6.67345,367.698,3223.27,3.28064,3.96724,1.93628,4.42923,2.95212,1.88994,34.6448,0.407907,0.627427,1.13863,1.86496,50.354,0.392221,2.88992,0.376441,2.65086,71.5733,0.557503,2.10402,0.535074,3.91211,105.627,0.822756,0.842774,0.789657,4.06026,109.627,0.853913,0.694625,0.81956,4.06026,109.627,0.853913,0.694625,0.81956,4.06026,109.627,0.853913,0.694625,0.81956,2.33553,1.79176,48.0851,48.0382,59.8435,70.3235,50.8037,50.6135,50.7292,2.66644,2.70099,-0.169209,-3.00776,1.02005,1.03938,0.780367,95.192,95.2191,120.075,144.661,100.635,100.233,100.742,0,0,47.7973,0,0,0,0,0,0,0,0,0,47.7973,0,0,0,0,0,0,0,21,24,27,29,28,22,18,12,8,44,56,78,87,78,60,32,24,225,538,2.39111,3.52922,31.0783,16.1313,16.2975,0,10,0,0,0,0,0,6,14,0,0,0,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,16,37,82,190,429,1001,1771,16,32,0,116,0,500,37.8807,63.9432,95.4622,170.307,41.2594,67.1629,30.8829,30.2128,19.1619,27.5625,30.3507,26.7346,21.2429,17.5738,14.7358,14.5165,28.4737,49.0371,59.7729,51.8097,43.2896,37.6151,32.3756,26.8031,33.7322,53.0504,57.8123,69.8387,40.3802,25.3909,24.06,28.7992,0.0456569,0.0850043,-0.215461,0.502568,0.0642347,-0.31532,0.0205842,-0.0105454,0.483391,0.432433,0.216033,0.263904,0.643302,0.24317,0.456189,0.0596872,0.481255,0.533473,0.293716,0.670758,0.512743,0.3094,1.01947,0.972806,-0.0356857,-0.0510834,-0.0486022,0.419519,-0.0473162,-0.0105077,-0.0374111,-0.0582122,0.877891,1.32474,1.93479,1.60774,1.08093,2.17894,1.50456,2.25736,0.507731,0.457999,0.811832,0.574292,0.722092,0.956325,0.518625,1.15837,0.515911,0.509175,0.710527,0.998592,0.701016,0.902572,1.75889,3.06103,0.807353,1.13176,2.23781,1.42686,0.928176,2.64007,1.37964,2.07598,4,1.77778,1.375,0.804444,0.395833,0.263673,0.137153,0.106828,0.035625,0,0.266667,0.118519,0.0916667,0.0536296,0.0263889,0.0175782,0.00914352,0.00712186,0.002375,0,0.593089,53.0013,52.9993,8.02916,8.02156,8.00299,7.03017,6.23453,6.19787,32.517,32.515,20.8291,20.777,20.7291,20.6848,20.5848,20.5794,3.51578,3.50333,3.46698,2.99607,2.71732,2.69978,2.61641,2.5336,1.1516,1.0758,1.04864,0.922685,0.629479,0.413748,0.411691,-0.022733,53.0213,53.0213,9.21345,9.00517,8.46399,8.3124,7.40329,7.2603,32.6006,32.5994,22.6787,22.048,21.9472,21.8687,20.9334,20.6628,5.25387,5.04462,4.44055,4.20712,4.1493,3.55327,3.46569,2.63171,5.71584,5.6762,3.53919,3.1883,2.62814,2.58225,2.37171,1.58451,1,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,4,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,2,3,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,1,0,0,0,0,0,2,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.32193,-0.611626,0,1.45839,"587-61-1","Propyliodone","Propyliodone","propyl (3,5-diiodo-4-oxopyridin-1(4H)-yl)acetate","CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1",-3.504,4949,"propyl 2-(35-diiodo-4-oxo-1-pyridyl)acetate","2-(35-diiodo-4-oxo-1-pyridinyl)acetic acid propyl ester","propyl 2-(35-diiodo-4-oxopyridin-1-yl)acetate","propyl 2-(35-diiodo-4-oxopyridin-1-yl)acetate","propyl 2-[35-bis(iodanyl)-4-oxidanylidene-pyridin-1-yl]ethanoate","2-(35-diiodo-4-keto-1-pyridyl)acetic acid propyl ester","InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H2-36H21H3","ROSXARVHJNYYDO-UHFFFAOYSA-N","C10H11I2NO3",447.01,"CCCOC(=O)CN1C=C(C(=O)C(=C1)I)I","https://pubchem.ncbi.nlm.nih.gov/compound/4949","Train"
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ACETATE","Megestrol acetate","6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate","CC(=O)[C@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O",-5.284,11683,"[(8R9S10R13S14S17R)-17-acetyl-61013-trimethyl-3-oxo-2891112141516-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate","acetic acid [(8R9S10R13S14S17R)-17-acetyl-61013-trimethyl-3-oxo-2891112141516-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester","[(8<I>R</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>R</I>)-17-acetyl-61013-trimethyl-3-oxo-2891112141516-octahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl] acetate","[(8R9S10R13S14S17R)-17-acetyl-61013-trimethyl-3-oxo-2891112141516-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate","[(8R9S10R13S14S17R)-17-ethanoyl-61013-trimethyl-3-oxidanylidene-2891112141516-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate","acetic acid [(8R9S10R13S14S17R)-17-acetyl-3-keto-61013-trimethyl-2891112141516-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester","InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(2315(2)25)28-16(3)26/h12-1318-20H6-11H21-5H3/t18-19+20+22-23+24+/m1/s1","RQZAXGRLVPAYTJ-GQFGMJRRSA-N","C24H32O4",384.5,"CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C","https://pubchem.ncbi.nlm.nih.gov/compound/11683","Train"
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"Row1117",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",-6.289,13930,"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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acetate","(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate","CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C",-4.9,236702,"[2-[(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>R</I>10<I>S</I>11<I>S</I>13<I>S</I>14<I>S</I>16<I>R</I>17<I>R</I>)-9-fluoro-1117-dihydroxy-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9R10S11S13S14S16R17R)-9-fluoranyl-101316-trimethyl-1117-bis(oxidanyl)-3-oxidanylidene-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-[(8S9R10S11S13S14S16R17R)-9-fluoro-1117-dihydroxy-3-keto-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(153)23(1725)19(28)11-22(184)24(1330)20(29)12-31-14(2)26/h7-8101317-192830H5-6911-12H21-4H3/t13-17+18+19+21+22+23+24+/m1/s1","AKUJBENLRBOFTD-RPRRAYFGSA-N","C24H31FO6",434.5,"CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C","https://pubchem.ncbi.nlm.nih.gov/compound/236702","Train"
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valerate","(11beta,16beta)-9-fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate","C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCC)C(=O)CO",-4.71,16533,"[(8S9R10S11S13S14S16S17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate","pentanoic acid [(8S9R10S11S13S14S16S17R)-9-fluoro-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] ester","[(8<I>S</I>9<I>R</I>10<I>S</I>11<I>S</I>13<I>S</I>14<I>S</I>16<I>S</I>17<I>R</I>)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate","[(8S9R10S11S13S14S16S17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-101316-trimethyl-3-oxo-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate","[(8S9R10S11S13S14S16S17R)-9-fluoranyl-101316-trimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate","valeric acid [(8S9R10S11S13S14S16S17R)-9-fluoro-17-glycoloyl-11-hydroxy-3-keto-101316-trimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-17-yl] ester","InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(173)26(1928)21(31)14-25(2027)4/h10-11131619-212931H5-91214-15H21-4H3/t16-19-20-21-24-25-26-27-/m0/s1","SNHRLVCMMWUAJD-SUYDQAKGSA-N","C27H37FO6",476.6,"CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO","https://pubchem.ncbi.nlm.nih.gov/compound/16533","Train"
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",306.5,"CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C","https://pubchem.ncbi.nlm.nih.gov/compound/443935","Train"
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O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)","COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC",-6.237,5392,"[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-thioxo-lambda5-phosphane","[4-[(4-dimethoxyphosphinothioyloxyphenyl)thio]phenoxy]-dimethoxy-sulfanylidenephosphorane","[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane","[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane","[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane","[4-[(4-dimethoxythiophosphoryloxyphenyl)thio]phenoxy]-dimethoxy-thioxo-phosphorane","InChI=1S/C16H20O6P2S3/c1-17-23(2518-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(2619-3)20-4/h5-12H1-4H3","WWJZWCUNLNYYAU-UHFFFAOYSA-N","C16H20O6P2S3",466.5,"COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC","https://pubchem.ncbi.nlm.nih.gov/compound/5392","Train"
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"Row1243",0,0,0,0,2,0,0,0,0,0,0,14,2,13,0.481481,2,12,35,19,0,0,0,0,17,4,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.82,8.41822,45,26,46,27,2,0,1,247.133,80.9359,1.79858,8,0.000192901,17.1067,1.77273,1.93083,39,129.543,149,0.273595,30.6646,0.681435,44.9882,0.999739,45.915,1.02033,56.544,1.25653,31.9596,0.710213,126,369.605,226,14,574.653,58.3333,7844,14202.7,7655,25759.2,25.4977,1056.94,1937,5.96,91.5901,55.2525,1582,51.8593,4437.5,27.6263,4.8782,2621,14481,31.1441,243.348,7084,1397.72,1397.76,1650.68,1392.87,1392.85,1372.3,1867.03,1.76003,1.65504,1.65513,1.55004,1.65241,1.65387,1.65936,1.73943,1.71968,3.83064,30.9966,621.962,66.679,2.56458,19.1041,12.4559,10.7798,8.6117,6.67786,5.21396,0.734772,0.461331,0.299439,0.191371,0.125997,0.0814681,14.9262,8.23211,5.87463,3.97434,2.55337,1.58277,0.574085,0.304893,0.163184,0.0883187,0.0481767,0.0247309,18.7708,12.2635,10.5326,8.37599,6.46584,5.0198,0.914679,82.7071,3.72456,199.069,65.6821,20.1084,9.47885,5.3923,7.33094,616,305,11.7308,1.90533,26.7692,109,1040,96,0.5663,0.332182,0.172532,0.0959134,0.875,2,0.361572,2.96892,3.70284,8.07264,1203.42,15636.7,4.05602,4.66905,1.95428,5.44534,3.49798,2.13868,55.2835,0.249854,0.400077,0.66199,1.79858,80.9359,0.327499,3.69328,0.31253,2.85838,128.627,0.520476,2.63348,0.496687,4.19708,188.869,0.764238,1.29477,0.729307,4.40031,198.014,0.801243,1.09154,0.764621,4.7282,212.769,0.860947,0.763656,0.821597,4.80841,216.378,0.875553,0.683442,0.835535,2.35878,3.58352,112.37,112.377,133.09,152.365,111.923,111.884,110.243,2.21849,2.22817,-0.83221,-5.48184,1.87266,2.01945,2.00214,222.522,222.525,267.012,310.211,221.973,221.749,218.483,0,0,161.043,0,0,0,0,0,0,0,0,0,161.043,0,0,0,0,0,0,0,36,45,53,64,65,65,60,68,68,105.5,175.25,296.375,380.125,516.938,624.375,1005.75,1424.25,868,16276.8,18.752,173.741,51.7507,26.0577,26.1976,33,118,0,0,0,20,0,0,66,0,0,0,34,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,63,144,338,787,1851,3236,26,54,0,198,0,876,33.7294,46.9854,54.1458,51.3172,48.5896,41.6616,38.6541,27.4126,30.2084,43.3783,49.7918,49.5193,47.8514,44.5774,40.3251,31.1707,49.4964,80.6371,102.521,108.425,110.673,103.673,97.4169,84.3325,44.0122,63.7836,72.2853,68.1462,63.9961,60.8809,56.911,44.1159,0.434337,0.148423,-0.0667997,-0.214197,0.383048,0.679402,0.436465,0.0955074,0.435119,0.328373,0.46347,0.564591,0.638884,0.616367,0.623239,0.04245,0.636681,0.55963,0.653604,0.701088,0.808326,0.832909,0.743654,0.360584,0.47688,0.509481,0.582962,0.63763,0.697685,0.594993,0.736113,0.514949,0.332478,0.472973,0.612519,0.667398,0.674591,0.595268,0.890663,0.516708,0.408956,0.543906,0.576584,0.609983,0.420982,0.413913,0.710753,0.690388,0.583318,0.732382,0.741463,0.81896,0.74188,0.854401,1.02847,1.15451,0.964318,1.54049,2.00447,2.14261,1.05158,0.539859,1.21832,1.62682,5.5,3.55556,1.5,1.46667,1.04167,0.568163,0.260417,0.270597,0.2,0.107336,0.22,0.142222,0.06,0.0586667,0.0416667,0.0227265,0.0104167,0.0108239,0.008,0.00429344,0.578816,17.0011,8.05456,8.00713,8.00494,7.99913,7.20888,7.02995,6.95714,22.4559,20.8947,20.8787,20.7509,20.7286,20.7285,20.7254,20.6843,3.55284,3.47352,3.47097,3.45915,3.29598,3.14726,2.99399,2.87254,0.688096,0.635,0.633765,0.529315,0.192187,-0.0247257,-0.10025,-0.205291,17.0924,9.46389,9.0279,8.75675,8.50455,8.48119,8.3207,8.02979,23.3574,23.1518,22.6358,22.0856,21.9165,21.8928,21.7599,21.6541,5.38087,5.24895,5.01824,4.73391,4.41659,4.26652,4.07081,4.06081,4.05533,3.99279,3.1408,3.04421,2.84413,2.74381,2.5685,2.39395,1,4,0,0,0,0,0,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,2,3,1,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,5,0,0,0,0,0,0,1,2,0,0,0,0,2,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,2,0,0,0,0,0,5.12928,0.369819,0.444444,1.25787,"3769-57-1","DISPERSE RED 5","Ethanol, 2,2'-[[4-[(2-chloro-4-nitrophenyl)azo]-3-methylphenyl]imino]bis-","2-[[4-(2-chloro-4-nitrophenyl)diazenyl-3-methylphenyl]-(2-hydroxyethyl)amino]ethanol","Cc1cc(ccc1N=Nc1ccc(cc1Cl)[N+]([O-])=O)N(CCO)CCO",-6.57,19590,"2-[4-(2-chloro-4-nitro-phenyl)azo-N-(2-hydroxyethyl)-3-methyl-anilino]ethanol","2-[4-(2-chloro-4-nitrophenyl)azo-N-(2-hydroxyethyl)-3-methylanilino]ethanol","2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-<I>N</I>-(2-hydroxyethyl)-3-methylanilino]ethanol","2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol","2-[[4-[(2-chloranyl-4-nitro-phenyl)diazenyl]-3-methyl-phenyl]-(2-hydroxyethyl)amino]ethanol","2-[4-(2-chloro-4-nitro-phenyl)azo-N-(2-hydroxyethyl)-3-methyl-anilino]ethanol","InChI=1S/C17H19ClN4O4/c1-12-10-13(21(6-8-23)7-9-24)2-4-16(12)19-20-17-5-3-14(22(25)26)11-15(17)18/h2-510-1123-24H6-9H21H3","NBEXAEYARUBYDV-UHFFFAOYSA-N","C17H19ClN4O4",378.8,"CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl","https://pubchem.ncbi.nlm.nih.gov/compound/19590","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",-4.858,83975,"(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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morphine","Benzylmorphine",,"CN1CC[C@@]23[C@H]4C=C[C@H](O)[C@@H]2Oc2c3c(C[C@@H]14)ccc2OCc1ccccc1",-2.973,5362507,"(4R4aR7S7aR12bS)-9-benzyloxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-ol","(4R4aR7S7aR12bS)-3-methyl-9-phenylmethoxy-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-ol","(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>)-3-methyl-9-phenylmethoxy-244<I>a</I>77<I>a</I>13-hexahydro-1<I>H</I>-412-methanobenzofuro[32-e]isoquinolin-7-ol","(4R4aR7S7aR12bS)-3-methyl-9-phenylmethoxy-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-ol","(4R4aR7S7aR12bS)-3-methyl-9-phenylmethoxy-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-ol","(4R4aR7S7aR12bS)-9-benzoxy-3-methyl-244a77a13-hexahydro-1H-412-methanobenzofuro[32-e]isoquinolin-7-ol","InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-1017-192326H11-14H21H3/t17-18+19-23-24-/m0/s1","RDJGWRFTDZZXSM-RNWLQCGYSA-N","C24H25NO3",375.5,"CN1CCC23C4C1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)OC3C(C=C4)O","https://pubchem.ncbi.nlm.nih.gov/compound/5362507","Train"
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m.ncbi.nlm.nih.gov/compound/7057995","Train"
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"Row1328",0,0,0,1,1,0,0,0,0,0,0,12,3,10,0.454545,2,10,29,19,0,0,0,0,14,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,291.334,7.28334,40,21,41,22,2,0,0,212.877,66.1086,1.65272,6,0.000818411,14.2163,1.82609,1.9679,30,93.907,89.9048,0.247985,25.8589,0.646473,39.4392,0.98598,40.3158,1.00789,50.104,1.2526,25.0714,0.626786,102,331,196,12,561,47,3839,6866,3663,11018,20.5936,124.808,944,4.49524,69.6842,44.0903,827.223,33.4254,1592,22.0451,3.13096,1811,10404,21.9059,122.863,4284,716.875,717.135,870.307,706.629,706.721,691.767,976.386,1.98937,2.36837,2.36807,2.17763,2.37932,2.38085,2.39591,2.55538,2.36073,5.26794,24.34,141.484,52.6667,2.50794,15.2423,10.1682,8.50371,6.93422,5.66351,4.46564,0.725823,0.462192,0.293231,0.182479,0.111049,0.0720264,12.0109,6.71822,4.37524,2.87997,1.82573,1.14995,0.571949,0.305374,0.15087,0.0757887,0.0357986,0.0185476,15.2423,10.1682,8.50371,6.93422,5.66351,4.46564,0.916121,65.0501,3.24126,153.531,49.8323,15.3263,7.08991,3.52674,5.17439,360,178,8.47619,1.26077,17.415,59,649,82,0.554025,0.323413,0.178641,0.10401,0.833333,2,0.418316,2.50614,3.17893,7.50485,667.576,7084.58,4.20184,4.35306,1.86282,5.07757,3.04131,2.05373,37.1607,0.3041,0.458242,0.891664,1.65272,66.1086,0.310548,3.66921,0.295922,2.84394,113.758,0.534382,2.47799,0.509214,4.48418,179.367,0.842586,0.837744,0.802903,4.63418,185.367,0.870772,0.687744,0.829761,4.88418,195.367,0.917747,0.437744,0.874524,4.88418,195.367,0.917747,0.437744,0.874524,2.48119,3.3673,72.7197,72.7455,88.0046,99.2527,71.7193,71.7079,70.2589,1.32143,1.31769,-0.74236,-5.27085,1.4209,1.48637,1.59981,144.118,144.173,176.751,203.776,142.018,141.929,138.918,0,37.5339,45.6481,0,0,0,0,0,0,0,0,37.5339,45.6481,0,0,79.6279,0,0,0,0,29,38,51,62,68,72,70,55,46,94.125,182.063,302.313,432.234,620.18,825.645,700.324,757.148,625,6158.54,9.85366,62.3932,42.0456,21.0586,21.2764,8,36,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,51,118,283,677,1655,2827,21,44,0,160,10,704,26.4597,37.2022,38.1419,40.2182,36.7158,35.3257,27.4166,18.6811,25.1081,36.0148,39.4732,38.6934,36.7154,36.0238,34.4357,29.3166,43.5711,75.3758,91.5313,94.4799,88.8517,85.6448,85.7025,76.7734,34.3371,49.6409,53.4643,51.2807,46.4304,44.0411,40.6744,34.8051,-0.110235,0.651881,-0.299696,0.230744,-0.178915,0.249828,0.228608,0.404426,0.500833,0.390319,0.357353,0.273224,0.333952,0.36811,0.663789,1.10585,0.680363,0.53647,0.49508,0.409975,0.482833,0.58798,0.832227,1.29953,0.846839,0.931723,0.86697,0.96502,0.925732,1.02952,1.01717,1.01595,0.106785,0.0303278,0.104162,0.0660335,0.136344,0.0793709,0.0857643,0.0598473,0.246864,0.249323,0.425802,0.429021,0.648354,0.868022,1.12306,1.14838,0.453865,0.444254,0.586998,0.631863,0.852039,1.2715,1.48369,1.7725,2.29516,0.935243,2.70664,1.60555,2.18157,1.13271,1.07887,0.74386,3.5,2,1.91667,1.07222,0.826944,0.441678,0.228352,0.144637,0.065625,0.0288746,0.175,0.1,0.0958333,0.0536111,0.0413472,0.0220839,0.0114176,0.00723183,0.00328125,0.00144373,0.51125,8.02954,8.02169,8.00374,7.08145,7.02672,7.01417,7.01099,6.29441,20.8845,20.7474,20.7298,20.7282,20.6447,20.5966,20.59,20.5861,3.51676,3.50407,3.46842,3.08048,2.98078,2.95921,2.95342,2.75344,0.899281,0.626537,0.41631,0.413488,-0.00834913,-0.0130968,-0.0241987,-0.0531295,9.40884,9.20093,8.86688,8.2833,8.16851,7.93151,7.81752,7.49209,23.1216,22.2241,22.0014,21.852,21.4251,21.3195,21.182,20.9849,5.5921,5.06818,4.90331,4.48378,4.19936,3.99065,3.92063,3.67278,4.08345,3.28033,3.04072,2.86311,2.72918,2.60102,2.28225,1.92074,2,3,0,0,0,0,0,4,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,1,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,5,0,1,0,0,0,0,0,2,2,3,1,0,0,0,0,0,2,1,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.656633,0.454545,3.53721,"17804-35-2","BENOMYL","Benomyl","methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate","CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12",-4.883,28780,"methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate","N-[1-[butylamino(oxo)methyl]-2-benzimidazolyl]carbamic acid methyl ester","methyl <I>N</I>-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate","methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate","methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate","N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamic acid methyl ester","InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H3-49H21-2H3(H1519)(H161720)","RIOXQFHNBCKOKP-UHFFFAOYSA-N","C14H18N4O3",290.32,"CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/28780","Train"
"Row1329",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",-4.933,28936,"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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"Row1414",0,0,1,0,2,0,0,0,0,0,0,6,4,8,0.307692,6,0,32,19,0,0,0,0,16,3,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,349.413,8.12588,43,24,45,26,3,0,0,233.329,75.8639,1.76428,10,0.000257202,16.5313,1.8,1.99133,39,113.483,115.25,0.245456,29.0028,0.674484,42.6274,0.991336,43.502,1.01168,54.016,1.25619,30.3233,0.705193,124,346.024,244,17,610.063,53.5,5882,9965.87,5960,16695.3,23.2437,1078.75,1383,5.01087,86.2424,53.5144,1133.9,78.8336,2640.5,26.7572,4.11005,2443,14607,23.021,164.42,8925,1162.17,1162.35,1349.96,1214.91,1209.3,1205.8,1310.13,1.58059,2.01365,2.01349,1.87505,1.98432,1.99031,1.99081,2.1204,2.73798,5.37195,41.4687,161.356,62.6481,2.61034,17.4304,11.4136,10.6104,9.08837,7.42319,5.82172,0.726265,0.438984,0.27922,0.171479,0.109165,0.0701412,14.0067,8.73975,7.10309,5.80168,4.2773,3.12856,0.583612,0.336144,0.186923,0.109466,0.0629015,0.0376935,17.1947,11.1108,10.2608,8.57829,6.8442,5.16185,1.00843,76.5291,3.50348,196.035,59.2264,17.2706,6.74669,3.06995,4.85498,484,229,9.54167,1.45833,18.7708,83,774,80,0.594345,0.36442,0.195762,0.10336,1,2,0.38208,2.68456,3.39002,7.8685,935.645,10882.1,4.00163,4.55818,1.92179,5.14508,3.23808,2.10779,36.2584,0.218856,0.33886,0.612714,1.76428,75.8639,0.325136,3.66199,0.311027,3.14981,135.442,0.580475,2.27645,0.555284,4.71103,202.574,0.868191,0.71523,0.830515,5.08313,218.574,0.936764,0.343137,0.896112,5.12964,220.574,0.945335,0.296625,0.904311,5.12964,220.574,0.945335,0.296625,0.904311,2.56828,4.92725,100.299,100.315,115.909,113.539,104.681,104.189,103.952,2.05357,2.04989,-0.708452,-5.69503,1.53006,1.68693,1.67527,199.667,199.702,232.593,233.785,208.881,207.608,207.486,29.974,0,128,0,0,0,0,0,0,0,29.974,0,128,0,82.8272,0,0,0,0,0,38,53,68,83,87,96,93,89,86,81,118,156,157,199,204,205,218,1081,2879,2.66327,20.2733,48.3196,24.0432,24.2466,12,53,9,0,0,0,0,0,31,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,64,155,386,955,2395,4005,24,52,0,212,0,1066,33.3282,49.439,56.5284,55.01,52.5234,35.1888,31.6045,32.647,30.108,44.9094,52.5633,52.1853,45.6052,36.2814,32.5703,31.6875,47.5411,81.4037,105.717,120.391,119.808,95.7368,74.2684,71.2713,41.7759,64.8691,73.3972,67.5129,55.2431,47.624,43.4832,43.8234,0.176304,0.0989168,0.307197,-0.00912482,-0.146524,0.116155,0.204103,0.239863,0.28883,0.408586,0.404451,0.577111,0.442572,0.50545,0.301286,0.470549,0.698233,0.706312,0.648153,0.620574,0.524838,0.630918,0.653999,0.685651,0.587488,0.643027,0.724952,0.719987,0.95908,0.748227,0.662609,0.755809,0.482411,0.529448,0.606774,0.538975,0.610308,0.488002,0.570077,0.539486,0.338112,0.347918,0.48255,0.658965,0.561671,0.469404,0.594049,0.699865,0.805218,0.741357,0.916345,0.819372,0.769098,0.727057,1.08636,1.09532,1.47358,1.64732,1.47277,1.63806,2.30672,1.67835,1.47437,1.32547,4.5,3.33333,3.0625,1.71556,1.10417,0.506122,0.395833,0.238347,0.1625,0.0990715,0.195652,0.144928,0.133152,0.0745894,0.0480072,0.0220053,0.0172101,0.0103629,0.00706522,0.00430746,0.65728,16.002,8.02954,8.02241,8.02076,7.99915,7.03092,7.01897,7.01155,24.4342,20.8679,20.8432,20.7911,20.7255,20.682,20.6456,20.6386,3.5161,3.5049,3.50235,3.45917,2.9972,2.96802,2.95519,2.75497,0.959807,0.650995,0.415392,0.414353,0.411664,-0.00989453,-0.0159061,-0.0238888,16.1992,9.23455,9.08224,8.97837,8.40479,8.26504,8,7.89667,24.9279,22.9994,22.7585,22.3044,22.229,21.6958,21.4387,21.4116,5.38611,5.09345,4.95014,4.73445,4.47793,4.11314,4.01251,3.59981,4.05947,3.7373,3.5164,3.26658,3.11831,2.75314,2.64775,2.08103,1,0,1,0,3,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,1,2,0,0,0,1,0,2,1,0,0,0,0,0,0,3,2,0,4,0,0,0,0,0,0,0,0,0,0,0,3,0,3,4,0,0,0,0,0,1,3,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,5,0.383642,0,1.97374,"38821-53-3","Cephradine","Cephradine","(6R,7R)-7-{[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","CC1CS[C@@H]2[C@H](NC(=O)[C@H](N)C3CC=CCC=3)C(=O)N2C=1C(O)=O",-1.215,38103,"(6R7R)-7-[[(2R)-2-amino-2-cyclohexa-14-dien-1-yl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6R7R)-7-[[(2R)-2-amino-2-(1-cyclohexa-14-dienyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6<I>R</I>7<I>R</I>)-7-[[(2<I>R</I>)-2-amino-2-cyclohexa-14-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6R7R)-7-[[(2R)-2-amino-2-cyclohexa-14-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6R7R)-7-[[(2R)-2-azanyl-2-cyclohexa-14-dien-1-yl-ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","(6R7R)-7-[[(2R)-2-amino-2-cyclohexa-14-dien-1-yl-acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3610-1115H4-5717H21H3(H1820)(H2223)/t10-11-15-/m1/s1","RDLPVSKMFDYCOR-UEKVPHQBSA-N","C16H19N3O4S",349.4,"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/38103","Train"
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in"
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"Row1456",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",-3.117,42504,"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","Train"
"Row1457",0,0,0,0,1,0,0,0,0,0,0,8,1,12,0.6,2,6,25,21,0,0,0,0,15,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,279.34,6.81318,41,20,41,20,1,0,0,219.66,60.8176,1.48336,7,0.00267292,11.8492,1.62162,1.80843,32,86.0346,75.4,0.22404,26.0033,0.634226,40.1294,0.978766,40.7976,0.995063,51.184,1.24839,27.1222,0.661517,94,294,182,10,451,44.5,2912,5258,2606,8069,19.22,719.542,754,3.96842,66.175,41.8214,695.5,0,1094.5,20.9107,2.26939,1056,4150,29.1734,148.353,1544,607.227,607.418,715.002,601.455,599.039,591.795,818.267,2.95015,2.41413,2.41387,2.265,2.42036,2.42545,2.43202,2.5974,2.12768,5.30311,25.5179,164.327,50.1667,2.50833,15.2841,9.43396,8.05078,6.62723,5.11328,3.59599,0.764205,0.471698,0.298177,0.189349,0.118914,0.0749164,12.5967,6.38655,4.6363,3.1465,2.18897,1.27129,0.629836,0.319328,0.171715,0.0898999,0.0509063,0.0264852,15.2841,9.43396,8.05078,6.62723,5.11328,3.59599,0.957983,60.5809,2.8917,141.496,47.2193,16.5087,7.29373,3.73868,6.02051,244,128,6.4,0.9,12.26,48,548,58,0.568571,0.353479,0.190804,0.102108,1,2,0.432193,2.08838,2.82755,7.40556,537.235,5583.79,4.02193,4.29236,2,4.80805,2.6905,2.04026,48.7144,0.493189,0.718386,1.54536,1.48336,60.8176,0.276872,3.8742,0.268551,2.32797,95.4468,0.434521,3.02958,0.421462,3.92355,160.866,0.732341,1.434,0.71033,4.2411,173.885,0.791612,1.11645,0.76782,4.38744,179.885,0.818927,0.970108,0.794314,4.38744,179.885,0.818927,0.970108,0.794314,2.42499,1.79176,63.0473,63.0679,74.6313,88.1616,62.4591,62.1553,61.4451,1.14286,1.13955,-0.570459,-5.6961,1.19607,1.30151,1.32852,124.952,124.996,149.833,182.019,123.722,123.009,121.562,0,0,63.1103,0,0,0,0,0,0,0,0,0,63.1103,0,0,0,0,0,0,0,27,35,43,48,41,31,23,18,10,65.75,101.875,153.938,148.625,142.188,161.313,156.938,91.125,320,1138.63,3.5582,9.23039,38.7399,20.1501,20.3019,0,9,0,0,0,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,47,109,262,624,1512,2594,20,40,0,148,0,670,24.253,33.1859,40.5002,43.2483,46.5258,39.177,22.2855,7.83917,24.9488,34.6416,42.306,49.4053,54.0638,50.6042,36.7297,22.5598,42.6032,74.5118,83.7191,106.917,121.401,142.537,123.369,73.6226,31.7666,45.0862,54.0167,59.0869,61.2915,54.7715,38.9655,24.4809,0.433659,0.473683,0.510802,0.349515,0.390034,0.223938,0.31835,0.791838,0.155478,0.215076,0.195294,0.458804,0.550802,0.456224,1.40899,1.85788,0.365325,0.459313,0.430972,0.658146,0.689569,0.516479,1.29225,1.93133,0.825908,0.846431,0.901265,0.897755,1.00291,1.12683,1.16442,1.05595,0.0859163,0.0734161,0.0648965,0.114864,0.1126,0.0875684,0.0612729,0.0500359,0.63334,0.578159,0.813878,0.699431,0.698868,1.19978,0.875629,0.470997,0.862977,0.911821,1.22594,1.08617,1.00183,1.45244,0.987436,1.0013,1.54714,1.48892,1.24109,1.35325,0.954517,1.04883,0.815348,0.259067,4,2.88889,2.1875,1.77333,0.902778,0.467755,0.145833,0.0408163,0,0,0.210526,0.152047,0.115132,0.0933333,0.0475146,0.0246187,0.00767544,0.00214823,0,0,0.652995,8.02967,8.02178,8.01066,8.00372,7.02964,6.31545,6.18361,6.15765,20.8981,20.7631,20.7394,20.7319,20.6849,20.5844,20.5822,20.5802,3.51651,3.50403,3.48139,3.4684,2.99224,2.77973,2.65361,2.62609,1.02288,0.999757,0.949806,0.626228,0.614522,0.414736,0.411803,-0.0231705,9.24201,9.0904,8.73994,8.60934,8.27159,7.97492,7.58114,7.28064,23.1975,22.2233,22.1606,21.9567,21.8512,20.8991,20.7559,20.6639,5.31135,5.04488,4.90283,4.39227,4.08969,4.05114,3.89684,3.66102,4.02192,3.33855,3.0848,2.90762,2.75086,2.16233,2.01647,1.72368,5,1,1,0,0,0,0,3,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,0,0,2,1,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,2,1,0,0,0,0,2,0,2,0,1,0,0,0,0,0,2,2,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,4.64386,-0.737981,0.3,1.90695,"57837-19-1","METALAXYL","Metalaxyl","methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate","COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C",-1.601,42586,"methyl 2-(N-(2-methoxyacetyl)-26-dimethyl-anilino)propanoate","2-(N-(2-methoxy-1-oxoethyl)-26-dimethylanilino)propanoic acid methyl ester","methyl 2-(<I>N</I>-(2-methoxyacetyl)-26-dimethylanilino)propanoate","methyl 2-(N-(2-methoxyacetyl)-26-dimethylanilino)propanoate","methyl 2-[(26-dimethylphenyl)-(2-methoxyethanoyl)amino]propanoate","2-(N-(2-methoxyacetyl)-26-dimethyl-anilino)propionic acid methyl ester","InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-812H9H21-5H3","ZQEIXNIJLIKNTD-UHFFFAOYSA-N","C15H21NO4",279.33,"CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC","https://pubchem.ncbi.nlm.nih.gov/compound/42586","Train"
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"Row1460",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",-3.493,43234,"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","Train"
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ain"
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"Row1468",0,0,0,1,1,0,0,0,0,0,0,8,3,15,0.555556,2,6,32,26,0,0,0,0,18,2,5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.484,7.35546,52,26,53,27,2,0,0,296.423,85.5431,1.64506,9,0.000236255,16.7012,1.72376,1.90095,37,128.995,145.846,0.266398,33.4217,0.642725,51.1137,0.982956,51.9352,0.998754,65.064,1.25123,35.3797,0.680379,130,374.024,254,16,629.132,58,7705,12241.4,7516,18476.3,25.4177,2313.45,1896,5.83385,92.3103,55.7197,1738.28,56.9822,4222,27.8599,5.68609,2842,17546,34.2088,235.365,6972,1342.54,1343.12,1900.82,1488.77,1457.1,1463.44,2314.39,1.7951,1.63347,1.63327,1.47283,1.6033,1.61215,1.61067,1.79202,2.73976,5.4147,32.9597,125.338,60.7315,2.33583,19.3196,12.2312,11.5637,8.58782,6.5276,5.17375,0.743063,0.453007,0.304308,0.190841,0.116564,0.0772201,16.7209,9.31286,7.95415,4.52288,3.0619,1.87961,0.643111,0.344921,0.20932,0.100509,0.0546767,0.028054,19.0839,11.959,11.0558,8.07172,6.10589,4.81928,1.03476,82.4298,3.68748,201.477,68.7275,21.0322,9.08584,5.86942,7.34981,625,305,11.7308,1.90533,24.142,105,1062,128,0.583196,0.322181,0.158098,0.0903604,0.875,2,0.361572,2.96892,3.66778,8.08183,1192.03,15323.2,4.31582,4.66897,1.9332,5.12108,3.49065,2.14172,55.233,0.255894,0.407806,0.683132,1.64506,85.5431,0.288585,4.05538,0.280824,2.49005,129.482,0.436816,3.21039,0.425069,4.23306,220.119,0.742585,1.46738,0.722614,4.5415,236.158,0.796694,1.15894,0.775268,4.7817,248.648,0.83883,0.918739,0.816271,4.82016,250.648,0.845577,0.880278,0.822837,2.47269,3.3673,108.847,108.892,152.472,186.768,119.994,117.51,117.998,2.16071,2.15669,-0.730098,-6.10467,1.6276,1.81606,1.77532,216.041,216.136,305.674,381.321,238.361,233.204,234.221,0,47.6633,67.9505,0,0,0,0,0,0,0,0,47.6633,67.9505,0,0,110.44,0,0,0,0,38,45,56,67,65,67,73,61,56,76.75,119.375,186.688,208.75,250.25,330.438,256.031,247.938,850,3184.88,3.74691,26.3268,51.4054,26.0581,26.2017,0,28,0,0,0,0,0,0,50,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,65,148,358,837,2034,3495,26,54,0,206,10,924,36.7289,54.8346,59.0262,48.6192,50.924,49.0092,41.111,35.8778,32.6944,47.8828,54.041,50.5637,48.6068,47.0019,41.7291,41.0051,55.8222,99.5088,121.121,131.592,106.716,124.89,99.6558,100.215,43.3179,64.9524,70.1833,63.6714,63.4847,62.1276,57.1918,53.313,-0.154982,0.653457,-0.000321297,0.341864,0.232604,0.233766,0.353929,0.189631,0.261833,0.414849,0.186839,0.32665,0.362545,0.290566,0.509696,0.558837,0.454667,0.585397,0.330712,0.523315,0.479509,0.458846,0.682939,0.695049,0.688397,0.812218,0.891115,0.707407,0.804961,0.926419,0.907873,0.830131,0.430568,0.569901,0.454952,0.379173,0.528406,0.714246,0.813661,0.429375,0.496311,0.470509,0.893106,0.635878,0.903631,0.801892,0.891836,0.787651,0.715292,0.735807,1.1102,0.969897,1.16028,1.13222,1.28877,1.11639,2.42705,1.06945,2.40217,1.21549,1.67297,2.1978,2.18839,1.72743,7,3.55556,2.22917,1.65333,0.944722,0.586168,0.434063,0.251197,0.224691,0.139072,0.28,0.142222,0.0891667,0.0661333,0.0377889,0.0234467,0.0173625,0.0100479,0.00898765,0.00556286,0.680719,16.0022,8.03151,8.02655,8.00989,8.00306,8.00286,7.02028,7.01975,24.4313,20.892,20.777,20.7474,20.7304,20.7283,20.6446,20.5934,3.51917,3.51315,3.48077,3.46711,3.46687,3.0234,2.96888,2.77577,0.891655,0.639867,0.629786,0.622338,0.414216,0.412989,-0.0185619,-0.0235968,16.2217,9.32741,9.23329,9.07508,8.46572,8.3388,8.07201,7.70068,24.6628,23.1864,22.4517,22.2201,21.9112,21.8501,21.3438,21.2534,5.40101,5.19502,5.06048,4.61717,4.38831,4.20388,4.07284,3.75918,4.06414,3.74987,3.20214,3.08167,2.96305,2.70287,2.63565,2.55998,5,3,0,0,1,0,1,3,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,3,3,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,3,1,2,0,0,0,0,0,2,2,0,4,0,0,0,0,0,2,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,-0.68438,0.222222,3.41805,"65907-30-4","FURATHIOCARB","Furathiocarb","butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)","CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12",-4.583,47759,"(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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"Row1507",0,0,0,1,3,0,0,0,0,0,0,5,10,8,0.25,5,0,37,30,0,0,0,0,23,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.494,6.82193,59,29,62,32,4,0,0,347.076,80.3175,1.36131,14,0.0000482253,19.8793,1.7665,1.98475,62,142.71,140.621,0.203161,37.8404,0.641363,57.5961,0.976205,58.502,0.99156,73.52,1.2461,38.6541,0.655155,168,404,436,29,749,64,8700,14571,8859,24402,26.6164,4759.55,2039,5.02217,122.886,73.4955,1533.58,131.127,3911.5,36.7477,2.94871,5929,50661,20.0454,159.322,30214,1889.75,1889.94,1985.17,1887.49,1880.39,1880.5,2272.31,1.60192,1.98204,1.98193,1.92224,1.98334,1.98739,1.98733,2.13525,2.89554,6.47454,56.5531,334.181,73.5833,2.53736,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,0.730685,0.422698,0.266981,0.159274,0.0959197,0.0591907,17.4547,10.6843,10.003,8.67441,7.13214,5.45401,0.601887,0.333885,0.192365,0.114137,0.0672843,0.0384085,21.1899,13.5263,13.883,12.1049,10.1675,8.40508,1.00165,84.8757,3.63899,287.908,68.5169,20.6289,6.68643,2.82988,4.75634,639,299,10.3103,1.72176,26.1498,102,1120,113,0.620389,0.377825,0.198093,0.111155,1,2,0.335033,2.90525,3.41603,8.43048,1386.91,17189.8,4.65108,4.82067,1.81985,5.23407,3.26974,2.20471,41.7584,0.216874,0.326517,0.641075,1.36131,80.3175,0.231412,4.52133,0.224414,2.5139,148.32,0.427342,3.36874,0.414419,4.23278,249.734,0.719537,1.64987,0.697777,5.13239,302.811,0.872464,0.750248,0.84608,5.36968,316.811,0.912801,0.51296,0.885197,5.33578,314.811,0.907039,0.546859,0.879609,2.6712,6.89264,135.435,135.45,143.19,167.245,135.254,134.686,134.694,1.5,1.49563,-0.710527,-9.28439,1.55233,1.71676,1.71429,269.705,269.74,287.422,344.103,269.291,267.991,268.011,0,36.519,124.167,0,0,0,0,0,0,0,0,36.519,124.167,0,0,65.6466,152.586,0,0,0,52,76,106,142,174,210,245,270,266,95,138,196,240,302,360,437,433,2988,5201,1.74063,24.9526,58.7578,29.0161,29.2538,0,0,0,0,0,0,0,0,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,84,212,558,1447,3833,6195,29,64,0,272,10,1420,36.8698,61.3821,77.5816,77.9581,69.4157,55.6283,47.7962,35.3697,40.4548,68.632,94.5813,106.006,96.4197,76.2834,63.2531,51.4913,63.2372,122.957,189.475,243.857,266.859,215.252,163.922,150.676,43.9255,73.4999,100.308,111.299,98.1707,78.019,66.2109,53.6083,0.726246,0.675908,0.713728,0.535858,0.416115,0.54795,0.553213,0.431223,0.254781,0.401677,0.677963,0.624763,0.495191,0.598679,0.738832,0.390893,0.600579,0.67285,0.858435,0.771264,0.605914,0.747785,0.762656,0.534552,0.785789,0.871134,0.924584,0.947811,0.993915,0.968665,1.03534,0.954146,0.102379,0.0792047,0.0765994,0.0851196,0.0889896,0.102417,0.079296,0.133913,0.449183,0.588795,0.470694,0.603015,0.724855,0.590796,0.662448,0.733909,0.934127,1.0065,0.802869,0.876178,0.945713,0.963757,0.833942,1.04873,0.857712,0.628528,0.549958,0.866566,0.968951,0.8706,0.788026,1.40068,9.5,7.11111,4.47917,3.39667,1.70528,1.16499,0.602501,0.410683,0.212816,0.144475,0.339286,0.253968,0.15997,0.12131,0.0609028,0.0416067,0.0215179,0.0146672,0.00760058,0.00515982,1.02599,8.03067,8.02299,8.02072,8.02071,8.00575,8.00292,6.29415,6.25004,20.8764,20.8327,20.7705,20.7426,20.721,20.713,20.6946,20.6903,3.51742,3.50542,3.50218,3.50209,3.472,3.46681,2.76173,2.71734,0.859416,0.826894,0.631657,0.630161,0.414902,0.412555,0.412408,0.411113,9.23031,9.05726,8.9923,8.93742,8.56502,8.39396,8.24997,8.06873,23.2503,23.0285,22.4846,22.2044,22.0646,21.9547,21.828,21.7418,5.28948,5.15825,5.02001,4.8883,4.54802,4.54032,4.1205,3.95709,3.88214,3.69664,3.34449,3.13052,2.90042,2.88577,2.57822,2.50738,3,1,0,0,7,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,3,7,3,2,0,1,0,0,0,0,1,0,0,0,0,1,4,0,1,0,0,0,0,0,0,0,0,0,3,0,1,0,8,1,4,1,0,0,1,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,-0.36767,0,2.82765,"50-04-4","CORTISONE ACETATE","Cortisone acetate","17-hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C",-4.304,5745,"[2-[(8S9S10R13S14S17R)-17-hydroxy-1013-dimethyl-311-dioxo-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(8S9S10R13S14S17R)-17-hydroxy-1013-dimethyl-311-dioxo-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>R</I>)-17-hydroxy-1013-dimethyl-311-dioxo-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R13S14S17R)-17-hydroxy-1013-dimethyl-311-dioxo-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R13S14S17R)-1013-dimethyl-17-oxidanyl-311-bis(oxidanylidene)-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-[(8S9S10R13S14S17R)-17-hydroxy-311-diketo-1013-dimethyl-12678912141516-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(142)20(16)18(26)11-22(1723)3/h1016-172028H4-911-12H21-3H3/t16-17-20+21-22-23-/m0/s1","ITRJWOMZKQRYTA-RFZYENFJSA-N","C23H30O6",402.5,"CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/5745","Train"
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"Row1510",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",-2.227,5760,"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"
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"Row1522",0,0,0,1,3,0,0,0,0,0,0,4,10,7,0.233333,4,0,34,32,0,0,0,0,23,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,372.511,6.31375,59,27,62,30,4,0,0,347.076,75.034,1.27176,12,0.0000682009,19.1861,1.84091,2.0352,53,130.996,131.259,0.221252,37.1142,0.629055,56.6941,0.960917,57.4494,0.973719,72.736,1.23281,38.0244,0.644482,154,324,376,26,591,58,7646,11812,7861,18399,25.3359,800.317,1772,5.04843,108.197,65.982,1323.82,121.149,3458.5,32.991,3.13117,5156,44158,16.7724,135.71,26275,1656.25,1656.4,1730.3,1654.5,1648.99,1649.07,1950.06,1.50215,1.91846,1.91838,1.87653,1.91937,1.92221,1.92217,2.02711,2.0434,5.77325,34.0599,559.091,60.5,2.24074,19.397,12.7537,12.7133,10.8875,9.24519,7.76905,0.718407,0.425123,0.270496,0.162501,0.0994106,0.0626536,16.8837,10.6546,9.88987,8.76838,7.36161,5.77845,0.625322,0.355155,0.210423,0.130871,0.0791571,0.0466004,19.397,12.7537,12.7133,10.8875,9.24519,7.76905,1.06546,79.1624,3.62942,253.308,59.9783,19.0615,6.65765,2.95651,4.70018,603,280,10.3704,1.7915,25.2702,95,979,105,0.610288,0.363258,0.191989,0.108387,1,2,0.352214,2.92215,3.44544,8.20665,1209.35,14542.2,4.53267,4.71694,1.79266,5.0649,3.29142,2.16662,40.1812,0.219936,0.335174,0.634667,1.27176,75.034,0.216189,4.61088,0.210404,2.22096,131.037,0.377545,3.66168,0.367442,3.87367,228.547,0.658492,2.00897,0.64087,4.75951,280.811,0.809077,1.12313,0.787426,5.23409,308.811,0.889751,0.648554,0.865941,5.2535,309.957,0.893051,0.629143,0.869152,2.61999,6.89264,127.377,127.39,134.027,154.435,127.221,126.734,126.741,1,0.997087,-0.473684,-6.42263,1.03488,1.14451,1.14286,254.088,254.117,268.859,315.62,253.743,252.659,252.675,0,33.9628,115.446,0,0,0,0,0,0,0,0,33.9628,115.446,0,0,60.3409,140.515,0,0,0,47,67,93,124,149,181,211,233,228,82,117,165,196,245,295,358,356,2599,4318,1.66141,19.3825,55.168,27.0161,27.254,0,0,0,0,0,0,0,0,45,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,77,191,493,1253,3255,5326,27,60,0,248,10,1254,34.3457,55.2325,65.4315,63.9594,55.3964,44.7781,39.8466,30.8985,39.829,67.292,91.1497,101.402,92.6352,73.0544,59.8234,48.4416,61.9312,122.439,185.545,233.911,260.536,212.456,155.802,140.859,43.0041,71.7714,96.4113,106.327,96.1437,76.5784,63.3694,50.6317,0.783786,0.750091,0.789479,0.645963,0.602798,0.732335,0.622173,0.55264,0.355527,0.474842,0.789703,0.797681,0.579672,0.630881,0.718884,0.455435,0.645472,0.717437,0.953578,0.921283,0.699649,0.788299,0.771757,0.568551,0.843887,0.911306,0.940378,0.964664,0.999653,0.953749,1.01478,0.995604,0.0774683,0.0510544,0.0463223,0.0580427,0.0523597,0.0698206,0.0658964,0.0954415,0.404663,0.524246,0.363935,0.419593,0.660482,0.583424,0.641728,0.730872,0.83966,0.925836,0.687624,0.675997,0.922859,0.964121,0.853008,1.02345,0.718967,0.495596,0.406225,0.623925,0.606795,0.652069,0.805107,1.08989,8,5.77778,3.31944,2.64556,1.17028,0.924943,0.512224,0.333829,0.177191,0.144475,0.307692,0.222222,0.127671,0.101752,0.0450107,0.0355747,0.0197009,0.0128396,0.00681505,0.00555673,0.884835,8.0298,8.02223,8.02071,8.00296,6.29492,6.25133,6.18769,6.16175,20.8762,20.8323,20.7698,20.7424,20.7203,20.7127,20.6946,20.6902,3.51668,3.50416,3.50208,3.46684,2.76341,2.72017,2.65603,2.63096,0.92178,0.885961,0.855383,0.815989,0.630173,0.414315,0.412554,0.41116,9.21732,8.98286,8.93629,8.56131,8.28403,8.24684,7.64504,7.58586,23.2364,23.013,22.4521,22.1802,22.0576,21.9325,21.8259,21.7345,5.19631,5.12231,4.97696,4.75541,4.53344,4.07525,3.99339,3.84882,3.85048,3.62686,3.25295,3.09333,2.88951,2.71109,2.50544,2.40813,3,1,0,0,8,4,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,8,4,2,0,1,0,0,0,0,0,0,0,0,0,1,3,0,1,0,0,0,0,0,0,0,0,0,2,0,1,0,12,0,2,1,0,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.08746,-0.842555,0,4.47318,"56-47-3","DEOXYCORTICOSTERONE ACETATE","Deoxycorticosterone acetate","3,20-dioxopregn-4-en-21-yl acetate","CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",-4.63,5952,"[2-[(8S9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate","acetic acid [2-[(8S9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>S</I>)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate","[2-[(8S9S10R13S14S17S)-1013-dimethyl-3-oxidanylidene-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate","acetic acid [2-keto-2-[(8S9S10R13S14S17S)-3-keto-1013-dimethyl-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester","InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(152)19(17)9-11-23(1820)3/h1217-20H4-1113H21-3H3/t17-18-19-20+22-23-/m0/s1","VPGRYOFKCNULNK-ACXQXYJUSA-N","C23H32O4",372.5,"CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","https://pubchem.ncbi.nlm.nih.gov/compound/5952","Train"
"Row1523",0,0,0,0,2,0,0,0,0,0,0,9,3,10,0.434783,3,6,29,16,0,0,0,0,14,0,5,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,362.773,9.54665,38,22,39,23,2,0,1,199.421,70.5086,1.85549,8,0.000818411,14.2163,1.72549,1.90827,36,100.375,97.7273,0.247795,26.6665,0.70175,38.0157,1.00041,38.4737,1.01247,47.68,1.25474,31.1034,0.81851,112,314.937,232,15,647.024,49,4372,6948.7,4185,10175,21.3986,487.183,1075,4.65368,75.6644,47.6218,868.547,33.5349,1907,23.8109,3.35195,1939,10514,22.5671,141.616,4933,680.056,677.942,985.1,823.748,802.675,818.717,1360.53,1.96125,2.33014,2.33238,2.04336,2.1397,2.1576,2.13328,2.55414,3.94207,4.8627,28.1249,105.275,48.9537,2.22517,16.3281,10.398,9.54902,7.7152,6.36672,4.37341,0.742185,0.452087,0.289364,0.183695,0.120127,0.0705388,14.8878,9.64938,7.67352,5.73695,4.12018,1.95055,0.676717,0.419538,0.232531,0.136594,0.0777393,0.0314604,15.4947,9.57421,8.25283,6.36427,5.25752,3.73737,1.25861,78.9491,3.21692,167.301,59.4783,17.6366,7.23837,3.9901,5.80275,385,191,8.68182,1.37603,16.4959,71,588,64,0.580249,0.346631,0.186166,0.0893012,0.833333,2,0.405403,2.53948,3.25644,7.62258,752.238,8194.28,3.87966,4.43098,2.08377,5.0107,3.10732,2.0675,38.5073,0.279167,0.427996,0.793082,1.85549,70.5086,0.353566,3.39244,0.337862,2.64215,100.402,0.503465,2.60578,0.481104,3.89834,148.137,0.742835,1.34958,0.709841,4.34623,165.157,0.828179,0.901702,0.791395,4.29359,163.157,0.81815,0.954333,0.781812,4.34623,165.157,0.828179,0.901702,0.791395,2.45084,3.55535,64.5025,64.3021,93.8641,131.086,78.1219,76.0918,77.6492,3.12206,3.14518,-0.452423,-4.62776,1.33389,1.6055,1.307,127.858,127.473,188.221,269.479,155.477,151.271,154.681,0,0,99.49,0,0,0,0,0,0,0,0,0,99.49,0,0,0,86.7668,0,0,0,33,42,53,62,68,71,83,82,71,84.25,140.375,226.438,310,419.531,617.063,664.875,626.625,710,4069.88,5.73222,37.8842,43.6816,22.0555,22.2603,0,0,0,0,0,0,0,0,38,14,12,0,31,0,0,0,0,0,9,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,23,56,131,322,765,1888,3207,22,46,0,178,0,838,41.4756,57.18,64.4611,58.0839,45.4743,39.1285,35.129,36.8304,26.9618,38.0996,43.4562,44.6003,40.6623,34.0385,31.4,27.5099,41.3131,74.4912,81.9057,84.4574,91.9422,73.648,74.0531,69.5469,39.4519,55.6601,65.8531,72.0268,63.4581,47.7139,43.9395,39.2012,0.255551,0.0892513,0.174846,0.28623,0.272497,0.16423,0.21882,0.155325,0.344668,0.0702714,0.1164,0.339647,0.478492,0.684551,0.207756,0.147708,0.489619,0.274357,0.440582,0.474038,0.706692,0.790324,0.530484,0.378972,0.56767,0.41405,0.468323,0.397085,0.350881,0.370732,0.474205,0.719953,0.514628,0.796187,1.03038,0.863409,0.902335,0.826576,1.06765,0.522459,0.390015,0.516947,0.620267,0.984182,0.468612,0.508195,0.798217,1.30211,0.463755,0.704312,1.02715,1.20964,0.742466,0.751397,1.35548,1.89495,0.674258,1.49908,1.40119,1.45482,1.096,1.25735,1.44993,2.0988,6,3.11111,2.25,1.52889,0.680556,0.505306,0.387153,0.299572,0.17125,0.0577492,0.285714,0.148148,0.107143,0.0728042,0.0324074,0.0240622,0.0184358,0.0142653,0.00815476,0.00274996,0.713885,17.0011,16.0425,14.9618,8.02907,8.00393,8.0039,8.00357,8.00216,24.6406,24.2205,22.4559,20.901,20.8256,20.7279,20.7214,20.6922,3.51631,3.49557,3.46916,3.46892,3.46723,3.29582,2.78466,2.7319,1.00828,0.968851,0.967539,0.64563,0.638895,0.638295,0.611813,0.412136,17.1192,17.0925,14.3052,9.29598,8.78207,8.48119,8.43147,8.20774,25.9851,23.3782,23.1926,23.0244,22.2635,21.8466,21.662,21.6541,5.43779,5.22881,4.87257,4.50453,4.27314,4.26652,3.89654,3.68604,4.61981,4.15572,3.68291,2.93756,2.8672,2.60032,2.50085,2.39395,3,2,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,5,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,1,2,0,0,0,0,1,0,1,0,2,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.85798,-0.627342,0.26087,3.73044,"56-72-4","COUMAPHOS","Coumaphos","O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl phosphorothioate","CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC",-5.384,2871,"3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one","3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyran-2-one","3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one","3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one","3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one","3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin","InChI=1S/C14H16ClO5PS/c1-4-17-21(2218-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H4-5H21-3H3","BXNANOICGRISHX-UHFFFAOYSA-N","C14H16ClO5PS",362.8,"CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C","https://pubchem.ncbi.nlm.nih.gov/compound/2871","Train"
"Row1524",0,0,0,0,0,0,0,0,0,0,0,2,0,7,0.777778,2,0,11,10,0,0,0,0,5,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146.148,7.30738,20,10,19,9,0,0,0,86.4386,34.8548,1.74274,3,0.096225,4.68213,1.42857,1.59714,9,32.8351,27.2,0.359698,12.1775,0.608876,20.2706,1.01353,20.7045,1.03522,25.608,1.2804,10.7143,0.535714,40,164,52,3,208,24,494,1250,373,2131,10.3201,44.1022,136,3.02222,20.8667,15.3571,136,-12.446,165,7.67857,2.9895,136,330,15.3571,45,136,120.446,120.465,130.599,119.991,119.61,119.129,149.969,3.3014,2.70646,2.70613,2.51525,2.71331,2.72176,2.72761,3.05222,2.77662,3.10008,20.3269,201.877,35.6667,3.56667,8.14626,4.53658,4.1925,2.33743,0.929558,0.718234,0.814626,0.504065,0.381136,0.259714,0.154926,0.119706,5.40997,2.80434,1.94972,1.01894,0.421236,0.215,0.540997,0.311593,0.177247,0.113215,0.0702061,0.0358334,8.14626,4.53658,4.1925,2.33743,0.929558,0.718234,0.93478,29.5289,2.02803,40.3109,22.4644,9.23377,4.11393,4.81152,3.7987,85,50,5,0.8,4.8,20,72,14,0.568333,0.263702,0.0746408,0.0474407,1,2,0.664386,1.84644,2.51114,5.28974,113.001,719.404,2.72193,3.29412,1.84644,3.49908,2.44909,1.58285,27.1391,0.73979,1.1049,2.09796,1.74274,34.8548,0.403232,2.57919,0.396769,2.94145,58.8289,0.680587,1.38048,0.66968,3.52193,70.4386,0.814897,0.8,0.801838,3.92193,78.4386,0.907449,0.4,0.892906,3.92193,78.4386,0.907449,0.4,0.892906,3.92193,78.4386,0.907449,0.4,0.892906,2.10672,0.00000000000000177636,24.7226,24.7266,26.9377,31.2313,24.6232,24.5415,24.4361,1.03571,1.03275,-0.548812,-4.58735,1.09853,1.17237,1.22848,48.4094,48.4205,54.4242,67.05,48.1479,47.9106,47.6437,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,9,6,6,4,0,0,0,0,12,8,9,9,0,0,0,0,55,74,1.34545,0.214234,18.3237,10.3868,10.3868,5,23,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,40,86,177,377,719,10,18,0,62,0,240,11.2512,15.2071,13.8403,9.68443,9.23639,7.55031,0.684971,0.0140857,10.7367,14.5082,15.4838,12.6819,8.78536,5.22461,2.01846,0.247412,20.9987,33.0214,45.5966,43.3254,31.2891,20.6099,11.1583,1.74928,12.4274,16.1844,16.6709,13.9264,9.67728,5.28868,1.82277,0.263222,0.180304,0.00346129,0.0755901,-0.0898194,-0.108252,0.00995012,0,0,0.409127,0.62377,0.901755,0.478608,0.436399,0.557137,0,0,0.89044,0.836026,0.854401,0.612511,0.476577,0.273389,0,0,0.709301,0.939423,1.01912,0.845041,0.94594,1.41957,0,0,0.164279,0.0961954,0.0577113,0.131458,0.204314,0.00837489,0,0,0.242394,0.627517,0.814103,0.645486,0.30049,0.40248,0,0,0.776963,0.910533,0.744736,0.745877,0.823881,0.563025,0,0,2.10829,1.74368,1.54786,2.27723,2.51214,0.60305,0,0,3,1.33333,0.375,0.32,0.222222,0,0,0,0,0,0.333333,0.148148,0.0416667,0.0355556,0.0246914,0,0,0,0,0,0.583395,8.02902,8.02165,7.99916,7.01316,7.01061,6.16585,6.07946,5.97908,20.7571,20.6829,20.5853,20.4849,20.4093,15.597,15.5951,14.7095,3.51555,3.50376,3.45917,2.9576,2.95155,2.62493,2.52996,2.43002,1.18966,1.04594,0.917624,0.650887,0.415082,0.411559,-0.00801053,-0.0107353,9.12001,8.96467,8,7.89329,7.32864,7,6.03631,5.26195,22.4281,21.8488,20.9067,19.9095,19.0057,15.4662,15.3936,14.7102,5.0314,4.87666,4.04102,3.46,3.30138,3.07069,2.22373,1.51371,3.30048,3.05125,2.15457,1.31212,1.21527,1.1586,0.597242,0.542949,0,2,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,5,1,1,0,0,0,1,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,1.9032,0,-3.75812,"56-85-9","GLUTAMINE","L-Glutamine","L-glutamine","NC(=O)CC[C@H](N)C(O)=O",-0.549,5961,"(2S)-25-diamino-5-oxo-pentanoic acid","(2S)-25-diamino-5-oxopentanoic acid","(2<I>S</I>)-25-diamino-5-oxopentanoic acid","(2S)-25-diamino-5-oxopentanoic acid","(2S)-25-bis(azanyl)-5-oxidanylidene-pentanoic acid","(2S)-25-diamino-5-keto-valeric acid","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H1-26H2(H278)(H910)/t3-/m0/s1","ZDXPYRJPNDTMRX-VKHMYHEASA-N","C5H10N2O3",146.14,"C(CC(=O)N)C(C(=O)O)N","https://pubchem.ncbi.nlm.nih.gov/compound/5961","Train"
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alpha-D-glucopyranoside","O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O",0.788,5988,"(2R3R4S5S6R)-2-[(2S3S4S5R)-34-dihydroxy-25-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-345-triol","(2R3R4S5S6R)-2-[[(2S3S4S5R)-34-dihydroxy-25-bis(hydroxymethyl)-2-oxolanyl]oxy]-6-(hydroxymethyl)oxane-345-triol","(2<I>R</I>3<I>R</I>4<I>S</I>5<I>S</I>6<I>R</I>)-2-[(2<I>S</I>3<I>S</I>4<I>S</I>5<I>R</I>)-34-dihydroxy-25-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-345-triol","(2R3R4S5S6R)-2-[(2S3S4S5R)-34-dihydroxy-25-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-345-triol","(2R3R4S5S6R)-2-[(2S3S4S5R)-25-bis(hydroxymethyl)-34-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-345-triol","(2R3R4S5S6R)-2-[(2S3S4S5R)-34-dihydroxy-25-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-345-triol","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-1113-20H1-3H2/t4-5-6-7-8+9-10+11-12+/m1/s1","CZMRCDWAGMRECN-UGDNZRGBSA-N","C12H22O11",342.3,"C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5988","Train"
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"Row1529",0,0,0,1,3,0,0,0,0,0,0,3,10,6,0.214286,3,0,31,32,0,0,0,0,22,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,344.501,6.04387,57,25,60,28,4,0,0,332.475,69.6123,1.22127,11,0.000118127,18.0875,1.875,2.06164,50,117.222,111.36,0.218632,35.3994,0.621043,54.3686,0.953836,55.0202,0.965267,69.928,1.22681,36.2932,0.636723,144,272,354,25,527,53,6072,8695,6267,12640,23.5328,260,1392,4.64,97.887,60.942,1005.72,98.999,2499,30.471,2.58382,4368,36307,12.845,105.58,21941,1290.88,1291.03,1366.95,1289.07,1283.41,1283.5,1581.87,1.53785,2.08532,2.08524,2.04237,2.08625,2.08916,2.08912,2.18737,1.70776,4.9031,25.8967,235.449,51.8333,2.07333,17.8196,11.881,11.6044,10.5081,8.62087,7.47318,0.712785,0.424322,0.263736,0.16419,0.0979644,0.0622765,15.9755,10.316,9.42277,8.43741,6.94686,5.57884,0.639018,0.368428,0.214154,0.131835,0.0789416,0.0464903,17.8196,11.881,11.6044,10.5081,8.62087,7.47318,1.10528,73.2573,3.46603,230.679,54.838,17.465,6.04806,2.56978,4.22517,521,240,9.6,1.584,20.5408,81,759,91,0.608778,0.376087,0.194347,0.112734,0.857143,2,0.371508,2.75908,3.30079,7.99209,990.236,11125,4.56386,4.60831,1.80411,4.86217,3.17898,2.13218,31.9977,0.208229,0.313654,0.61286,1.22127,69.6123,0.209376,4.61162,0.204319,2.14799,122.436,0.368255,3.6849,0.35936,3.74346,213.377,0.641784,2.08943,0.626281,4.73588,269.945,0.811928,1.09701,0.792314,5.19667,296.21,0.890925,0.636222,0.869403,5.12649,292.21,0.878894,0.706398,0.857663,2.6149,6.89264,107.074,107.087,114.053,134.508,106.911,106.398,106.406,0.75,0.747816,-0.355263,-4.6422,0.776163,0.858382,0.857143,213.732,213.762,228.792,273.986,213.38,212.274,212.291,0,30.215,101.641,0,0,0,0,0,0,0,0,30.215,101.641,0,0,53.3176,123.257,0,0,0,44,64,88,120,143,170,199,220,208,77,108,156,186,227,275,332,325,2270,3618,1.59383,15.1993,51.3397,25.0166,25.2793,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,72,180,465,1189,3088,5047,25,56,0,232,10,1184,32.0137,51.8726,62.1085,57.5601,50.9231,40.5266,31.0262,23.1275,38.1142,64.6776,86.716,94.8858,87.6894,71.3747,55.2916,39.6394,59.5304,118.664,181.297,225.566,238.549,204.83,158.716,128.886,40.8448,68.7481,91.2209,99.6108,91.6379,74.1323,58.3916,42.063,0.833075,0.806504,0.738675,0.796411,0.647104,0.758392,0.647949,0.689487,0.428545,0.446996,0.751299,0.734733,0.679198,0.876987,0.660119,0.372092,0.679173,0.689414,0.86731,0.897926,0.793684,0.945425,0.719736,0.539802,0.863495,0.917848,0.977649,0.949964,0.999059,0.999475,1.0123,0.970156,0.0683676,0.0526532,0.0400809,0.0517306,0.0507025,0.0565335,0.0588856,0.101297,0.327282,0.475353,0.466311,0.389385,0.597593,0.444571,0.544464,0.691544,0.701813,0.880722,0.716289,0.7208870000000001,0.891896,0.724295,0.686477,1.10818,0.582916,0.415295,0.452853,0.394788,0.584325,0.544432,0.839413,0.968814,7.5,5.33333,3.04167,2.47556,1.16694,0.756825,0.380244,0.276384,0.171566,0.0577492,0.3125,0.222222,0.126736,0.103148,0.0486227,0.0315344,0.0158435,0.011516,0.0071486,0.00240622,0.881678,8.02918,8.02157,8.00301,6.29406,6.24632,6.18268,6.15945,6.14299,20.8752,20.827,20.7637,20.74,20.7305,20.7174,20.6996,20.6729,3.51585,3.5033,3.46707,2.7626,2.71529,2.65165,2.62877,2.60778,0.940021,0.923208,0.892789,0.859425,0.81754,0.62796,0.41355,0.411596,9.22411,8.98237,8.61373,8.4212,8.08643,7.61066,7.52699,7.34939,23.2267,22.966,22.3697,22.1749,22.1169,21.9336,21.8481,21.5021,5.20288,5.1219,4.87647,4.61005,4.12572,4.06778,3.83103,3.68958,3.84847,3.5673,3.20594,3.03241,2.71526,2.57175,2.43585,2.02388,3,1,0,0,8,4,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,9,3,2,0,0,0,1,0,0,0,0,0,0,0,1,2,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,12,0,2,1,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9542,-0.869407,0,5.15653,"57-85-2","TESTOSTERONE PROPIONATE","Testosterone propionate","(17beta)-3-oxoandrost-4-en-17-yl propanoate","CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",-5.367,5995,"[(8R9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate","propanoic acid [(8R9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] ester","[(8<I>R</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>S</I>)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate","[(8R9S10R13S14S17S)-1013-dimethyl-3-oxo-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate","[(8R9S10R13S14S17S)-1013-dimethyl-3-oxidanylidene-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate","propionic acid [(8R9S10R13S14S17S)-3-keto-1013-dimethyl-126789111214151617-dodecahydrocyclopenta[a]phenanthren-17-yl] ester","InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(142)18(16)10-12-22(1719)3/h1316-19H4-12H21-3H3/t16-17-18-19-21-22-/m0/s1","PDMMFKSKQVNJMI-BLQWBTBKSA-N","C22H32O3",344.5,"CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","https://pubchem.ncbi.nlm.nih.gov/compound/5995","Train"
"Row1530",0,0,0,1,3,0,0,0,0,0,0,2,10,4,0.16,2,0,27,30,0,0,0,0,20,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,302.463,5.81659,52,22,55,25,4,0,0,296.423,60.7776,1.1688,11,0.000354382,15.8903,1.84615,2.05913,48,96.6755,82.4545,0.207544,31.9812,0.615023,49.2627,0.94736,49.7976,0.957646,63.504,1.22123,32.8365,0.631471,134,212,352,26,463,46,4061,5441,4226,7454,20.6205,171.476,907,3.92641,84.0663,54.3689,606.84,67.3803,1376,27.1845,1.81592,3232,25078,7.48435,69.9781,15859,867.875,867.897,879.112,867.609,866.773,866.786,915.471,1.63611,2.49073,2.49069,2.46641,2.49126,2.49291,2.49288,2.55027,1.73394,4.91449,21.181,152.357,44.0833,2.00379,15.7507,10.2784,10.9152,9.94396,7.96736,6.75409,0.715941,0.411138,0.259885,0.160386,0.0959923,0.0603044,14.3217,9.24161,9.23754,8.52412,6.80281,5.42793,0.650987,0.369664,0.219941,0.137486,0.0819616,0.0484637,15.7507,10.2784,10.9152,9.94396,7.96736,6.75409,1.10899,62.748,3.14167,201.268,49.743,14.9368,4.46867,1.83154,3.03398,368,167,7.59091,1.31818,13.2231,61,472,62,0.635101,0.396322,0.195629,0.10709,1,2,0.405403,2.53377,2.98799,7.64314,690.225,6932.33,3.91398,4.43316,1.90766,4.55497,2.88873,2.07381,29.7429,0.265035,0.388961,0.817409,1.1688,60.7776,0.205037,4.53164,0.200381,2.21686,115.277,0.388893,3.48358,0.380062,3.62276,188.384,0.635524,2.07767,0.621093,4.70478,244.648,0.825336,0.995662,0.806595,5.11843,266.158,0.8979,0.582013,0.877511,5.00304,260.158,0.877659,0.697397,0.85773,2.6361,6.89264,80.9933,80.9957,82.2301,86.4988,80.9646,80.8746,80.8759,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,162.412,162.419,165.595,176.731,162.339,162.107,162.111,0,25.3599,80.9789,0,0,0,0,0,0,0,0,25.3599,80.9789,0,0,42.3589,99.9225,0,0,0,42,62,83,112,133,156,171,181,171,73,101,144,172,205,234,265,255,1784,2631,1.47478,9.55033,45.2489,22.018,22.3349,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,67,171,451,1172,3087,4995,22,50,0,218,10,1166,28.2096,48.2278,59.196,50.5613,38.8062,29.4717,23.0121,14.6862,34.8809,61.3181,85.3857,93.0467,78.502,55.8503,40.5337,28.0603,54.2331,108.44,172.593,227.116,239.524,170.463,116.979,90.7333,37.3119,65.0595,89.6489,97.5894,82.4182,58.8231,43.4005,30.2085,0.9404,0.853116,0.805792,0.823391,0.756949,0.832336,0.745419,0.640288,0.333578,0.455327,0.89277,0.822586,0.66816,0.668554,0.815852,0.538154,0.637202,0.710198,0.994701,0.963137,0.812298,0.826391,0.845688,0.613042,0.844365,0.91193,0.995579,0.973821,0.98174,0.977008,1.05595,1.04466,0.0681593,0.0636236,0.0462813,0.0482846,0.0577214,0.0819175,0.0849928,0.125226,0.366601,0.480357,0.313064,0.30021,0.48186,0.506667,0.496392,0.567794,0.859992,0.961741,0.573263,0.585945,0.820279,0.986267,0.779905,0.899185,0.321155,0.364423,0.352124,0.298423,0.457597,0.511583,0.829773,1.22911,7.5,6,3.26389,2.19556,1.01056,0.69805,0.321216,0.164273,0.0959413,0,0.357143,0.285714,0.155423,0.10455,0.0481217,0.0332405,0.015296,0.00782253,0.00456864,0,1.01188,8.02204,8.00602,6.29464,6.25107,6.18731,6.16138,6.13852,6.11961,20.8758,20.8322,20.7687,20.7415,20.7182,20.7058,20.6758,20.6724,3.5037,3.47252,2.76316,2.71957,2.65582,2.63083,2.60835,2.58491,0.977948,0.937162,0.921271,0.886443,0.857067,0.817078,0.630217,0.413281,8.98283,8.8124,8.48683,8.10039,7.61025,7.52675,7.34988,7.00353,23.2364,23.0084,22.4174,22.1767,21.9367,21.9109,21.5152,21.5009,5.19115,5.04721,4.68408,4.25734,4.07124,3.83796,3.73308,3.42632,3.85037,3.60078,3.11188,2.72345,2.65055,2.44911,2.11745,2.02203,3,0,0,0,8,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,3,8,3,2,0,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,11,1,3,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.439863,0,4.83527,"58-18-4","17-A-METHYL TESTOSTERONE","17-Methyltestosterone","(17beta)-17-hydroxy-17-methylandrost-4-en-3-one","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(C)O",-3.95,6010,"(8R9S10R13S14S17S)-17-hydroxy-101317-trimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-3-one","(8R9S10R13S14S17S)-17-hydroxy-101317-trimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-3-one","(8<I>R</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>S</I>)-17-hydroxy-101317-trimethyl-267891112141516-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-one","(8R9S10R13S14S17S)-17-hydroxy-101317-trimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-3-one","(8R9S10R13S14S17S)-101317-trimethyl-17-oxidanyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-3-one","(8R9S10R13S14S17S)-17-hydroxy-101317-trimethyl-267891112141516-decahydro-1H-cyclopenta[a]phenanthren-3-one","InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(193)22/h1215-1722H4-11H21-3H3/t15-16+17+18+19+20+/m1/s1","GCKMFJBGXUYNAG-HLXURNFRSA-N","C20H30O2",302.5,"CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/6010","Train"
"Row1531",0,0,0,0,4,0,0,0,0,0,0,12,7,8,0.266667,0,12,36,26,0,0,0,0,21,3,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,403.98,7.62226,53,27,56,30,4,0,1,303.58,84.3748,1.59198,8,0.0000341004,20.5724,2.05063,2.14243,43,134.528,149.037,0.25144,35.4113,0.668138,51.0275,0.962782,51.6923,0.975327,64.92,1.22491,39.6382,0.74789,142,279.629,278,20,464.098,56.8333,8812,12129.8,9308,17633.9,26.0515,35.2278,2012,5.73219,101.139,61.4361,1584.89,145.041,4397.5,30.7181,4.79839,4526,37068,16.5888,168.231,23421,1670.41,1670.41,1941.29,1694.18,1693.09,1674.82,1811.45,1.29139,1.74079,1.74092,1.6373,1.70674,1.71033,1.70929,1.71873,1.7564,3.09624,14.1392,110.603,49.8272,1.84545,18.6396,13.2415,11.5564,9.79663,8.3911,7.33541,0.690356,0.441384,0.281864,0.17812,0.113393,0.0733541,17.0529,10.8341,8.61413,6.69031,5.11617,4.11067,0.631589,0.361137,0.210101,0.121642,0.0691374,0.0411067,18.0706,12.7769,10.8561,9.08209,7.64482,6.45964,1.08341,89.1763,3.96429,231.319,60.5915,19.2477,8.94861,4.50359,6.37928,682,311,11.5185,1.60768,24.4856,103,1243,138,0.568563,0.333401,0.190654,0.112774,1,2,0.352214,2.7912,3.62216,8.19465,1271.38,16487.6,4.68081,4.72285,1.79014,5.29579,3.42872,2.16086,40.3143,0.183012,0.289208,0.495511,1.59198,84.3748,0.277933,4.13594,0.267371,2.31959,122.938,0.404961,3.40833,0.389572,3.89859,206.625,0.680629,1.82933,0.654764,4.61934,244.825,0.80646,1.10858,0.775812,4.86,257.58,0.848475,0.867925,0.81623,5.08641,269.58,0.888003,0.641509,0.854256,2.48514,7.10988,128.916,128.916,149.922,141.024,130.553,130.457,129.046,1.95063,1.96328,-0.324617,0.186664,0.94694,1.0755,0.934735,262.676,262.673,305.343,289.599,265.088,264.601,262.249,0,0,215.107,0,0,0,0,0,0,0,0,0,215.107,0,0,0,185.465,0,0,0,41,55,74,100,106,121,135,147,138,103,177.75,313.5,380.5,557.938,842.125,1178.66,1316.97,2118,22893.9,10.8092,234.258,56.0319,27.0202,27.2175,14,19,20,0,0,23,0,0,0,13,0,0,14,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,71,167,402,964,2339,4000,27,60,0,224,0,1026,39.3278,58.3352,64.4647,56.7048,56.3468,46.3117,43.2516,41.4188,37.0458,56.6409,67.6115,67.6453,64.9958,57.3407,50.3325,47.5343,57.2493,103.169,137.992,144.886,151.217,138.063,117.366,102.567,55.9427,87.7559,102.805,96.3819,92.9673,81.2447,72.538,67.1521,0.35703,0.436521,0.427283,0.384666,0.479149,0.270029,0.147397,0.0797388,0.591384,0.553716,0.673262,0.681363,0.670662,0.502466,0.531689,0.585744,0.664987,0.682621,0.832796,0.841817,0.828665,0.742022,0.767544,0.83374,0.495739,0.563387,0.597194,0.570574,0.748412,0.588482,0.620918,0.648264,0.530467,0.725291,0.772147,0.654763,0.460908,0.726243,0.790779,0.770481,0.467215,0.437407,0.277076,0.374189,0.421971,0.470703,0.472508,0.501046,0.555262,0.596452,0.515154,0.675963,0.70466,0.883768,0.925467,1.01919,1.12657,1.28788,1.40362,1.11745,0.87564,1.22236,1.4887,1.80694,4.5,2.66667,1.375,1.61333,0.645833,0.538978,0.275625,0.184681,0.141944,0.131723,0.173077,0.102564,0.0528846,0.0620513,0.0248397,0.0207299,0.010601,0.00710313,0.0054594,0.00506628,0.464376,17.0011,16.002,8.00607,7.03467,7.0288,7.02604,6.30396,6.29691,24.4342,22.4559,20.8881,20.8758,20.7287,20.7275,20.7269,20.7243,3.47229,3.29594,3.00431,2.99395,2.98095,2.79991,2.76523,2.70279,0.992066,0.977464,0.964,0.927534,0.63439,-0.022479,-0.0247932,-0.028797,17.0924,16.202,8.82922,8.68119,8.47814,8.44029,8.16065,7.99275,24.9803,23.3185,22.9852,22.552,22.1206,21.9474,21.8737,21.8042,5.35758,4.9846,4.88319,4.51172,4.4101,4.26855,4.09017,3.85202,4.38139,3.91025,3.52775,3.02176,2.95617,2.82525,2.62297,2.60674,0,5,0,0,4,0,0,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,4,0,1,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,5,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,1,0,0,0,5.16993,-0.342364,0.4,3.70592,"58-39-9","PERPHENAZINE","Perphenazine","2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol","OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1",-4.155,4748,"2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol","2-[4-[3-(2-chloro-10-phenothiazinyl)propyl]-1-piperazinyl]ethanol","2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol","2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol","2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol","2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazino]ethanol","InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-24-71626H38-15H2","RGCVKNLCSQQDEP-UHFFFAOYSA-N","C21H26ClN3OS",404,"C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO","https://pubchem.ncbi.nlm.nih.gov/compound/4748","Train"
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rain"
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7-10-20(1821)3/h1216-1824H4-11H21-3H3/t16-17+18+19+20+21+/m1/s1","DBPWSSGDRRHUNT-CEGNMAFCSA-N","C21H30O3",330.5,"CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/6238","Train"
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-1117-dihydroxy-61013-trimethyl-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-3-one","InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(2718(26)11-23)21(153)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4691214-151719232527H57-810-11H21-3H3/t12-14-15-17-19+20-21-22-/m0/s1","VHRSUDSXCMQTMA-PJHHCJLFSA-N","C22H30O5",374.5,"CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O","https://pubchem.ncbi.nlm.nih.gov/compound/6741","Train"
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)-9-fluoro-17-glycoloyl-111617-trihydroxy-1013-dimethyl-6781112141516-octahydrocyclopenta[a]phenanthren-3-one","InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(2817(27)10-23)19(142)9-16(26)20(1318)22/h5-713-162325-2628H3-48-10H21-2H3/t13-14-15+16-18-19-20-21-/m0/s1","GFNANZIMVAIWHM-OBYCQNJPSA-N","C21H27FO6",394.4,"CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O","https://pubchem.ncbi.nlm.nih.gov/compound/31307","Train"
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"Row1740",0,0,0,1,3,0,0,0,0,0,0,1,10,10,0.322581,1,0,32,40,0,0,0,0,24,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.586,5.77333,68,28,71,31,4,0,0,413.947,83.0312,1.22105,13,0.0000556858,19.5916,1.80645,2.01315,56,136.93,136.429,0.212498,40.928,0.601882,64.9098,0.954556,65.587,0.964515,83.552,1.22871,41.1147,0.604627,160,274,398,27,546,60,8187,11703,8372,16901,25.9957,1747.83,1910,5.05291,115.069,69.416,1430.45,126.462,3703.5,34.708,3.06719,5458,45837,18.0851,149.359,28418,1873.38,1873.44,1907.45,1872.57,1870.03,1870.07,2005.61,1.54732,1.81654,1.8165,1.78996,1.81712,1.81893,1.8189,1.87358,2.35054,5.24718,35.5186,230.51,60.8333,2.17262,20.2672,13.1644,13.2624,11.248,9.62406,8.38504,0.723829,0.424657,0.270662,0.160686,0.0972127,0.0616547,17.9398,11.7444,11.3624,10.2293,8.7278,7.11309,0.640706,0.378852,0.231885,0.146133,0.0881596,0.0523022,20.2672,13.1644,13.2624,11.248,9.62406,8.38504,1.13656,81.2957,3.64824,269.331,63.122,20.816,7.3577,3.31566,5.46992,622,290,10.3571,1.7398,25.9184,98,1076,112,0.612599,0.365112,0.196049,0.115684,1,2,0.343382,2.92417,3.4351,8.3213,1298.47,15893.7,4.52164,4.76944,1.86741,4.7908,3.27776,2.18646,40.9622,0.217559,0.329654,0.634905,1.22105,83.0312,0.200584,4.86642,0.197903,2.17226,147.714,0.356842,3.9152,0.352073,3.73471,253.96,0.613508,2.35276,0.605308,4.82607,328.173,0.792789,1.26139,0.782193,5.37769,365.683,0.883404,0.709774,0.871597,5.55416,377.683,0.912393,0.533304,0.900199,2.63536,6.89264,139.514,139.52,142.5,151.516,139.445,139.226,139.23,1,0.997087,-0.473684,-5.02441,1.03488,1.14451,1.14286,278.029,278.043,285.473,308.057,277.855,277.308,277.316,0,35.9454,120.993,0,0,0,0,0,0,0,0,35.9454,120.993,0,0,63.289,148.733,0,0,0,49,70,99,136,162,195,226,252,250,71,100,138,164,199,230,258,260,2822,2996,1.06166,1.96193,57.0071,28.016,28.2531,0,0,0,0,0,0,0,0,54,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,80,199,517,1322,3453,5630,28,62,0,258,10,1310,35.7686,58.3342,70.2909,71.3841,65.6482,52.7637,44.758,33.235,43.627,75.6802,105.601,120.792,115.51,95.4917,75.447,59.1085,71.1367,140.812,227.168,296.494,327.688,293.989,225.91,184.566,44.0212,76.2458,106.482,122.576,117.347,96.9863,76.4332,59.1935,0.933983,0.925066,0.943955,0.914046,0.769661,0.871566,0.658572,0.769341,0.492805,0.63977,0.865726,0.875544,0.846151,0.762793,0.806936,0.868125,0.757676,0.833385,0.998299,0.995519,0.8826,0.876542,0.812971,0.902883,0.846665,0.905964,0.923704,0.941063,1.00164,0.970106,1.03422,0.994749,0.0661736,0.0450071,0.0454637,0.0631711,0.0671297,0.0740115,0.0692981,0.0783213,0.271801,0.332189,0.245885,0.250303,0.413116,0.342646,0.531521,0.325968,0.648734,0.636917,0.484148,0.519829,0.588138,0.653807,0.660481,0.479258,0.415158,0.192212,0.183412,0.251028,0.446569,0.419002,0.683477,0.567036,8.5,5.77778,3.75694,3.07167,1.45167,1.04658,0.543474,0.333829,0.217191,0.144475,0.314815,0.213992,0.139146,0.113765,0.0537654,0.0387621,0.0201287,0.012364,0.00804412,0.00535093,0.920133,8.02888,8.00704,8.00495,7.99912,6.27882,6.23604,6.19133,6.15956,20.8591,20.8158,20.7721,20.7417,20.7343,20.7109,20.7062,20.6888,3.5154,3.4736,3.47109,3.45915,2.7481,2.70576,2.6604,2.62763,0.908028,0.863944,0.833214,0.809476,0.650882,0.632909,0.632004,0.411607,9.09841,8.7538,8.60335,8.45264,8.23464,8,7.82452,7.48853,23.2013,22.951,22.5048,22.2535,22.1611,21.9256,21.8829,21.7158,5.12162,4.97088,4.86352,4.55231,4.32233,4.21638,3.88024,3.77653,3.69668,3.44933,3.1951,2.95899,2.72284,2.67127,2.38831,2.33052,3,2,1,0,8,7,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,4,3,10,6,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,14,3,4,1,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0.816572,0,4.06687,"128-13-2, 474-25-9","URSODEOXYCHOLIC ACID, CHENODEOXYCHOLIC ACID","Ursodiol","(3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O",-3.9665,31401,"(4R)-4-[(3R5S7S8R9S10S13R14S17R)-37-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7S8R9S10S13R14S17R)-37-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4<I>R</I>)-4-[(3<I>R</I>5<I>S</I>7<I>S</I>8<I>R</I>9<I>S</I>10<I>S</I>13<I>R</I>14<I>S</I>17<I>R</I>)-37-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7S8R9S10S13R14S17R)-37-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7S8R9S10S13R14S17R)-1013-dimethyl-37-bis(oxidanyl)-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid","(4R)-4-[(3R5S7S8R9S10S13R14S17R)-37-dihydroxy-1013-dimethyl-23456789111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(1718)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-202225-26H4-13H21-3H3(H2728)/t14-15+16-17-18+19+20+22+23+24-/m1/s1","RUDATBOHQWOJDD-UZVSRGJWSA-N","C24H40O4",392.6,"CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/31401","Train"
"Row1741",0,0,0,1,2,0,0,0,0,0,0,14,3,7,0.269231,2,12,34,20,0,0,0,0,19,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,324.384,7.37237,44,24,46,26,3,0,0,240.215,66.3109,1.50707,8,0.000192901,17.1067,1.89474,2.03965,39,111.071,104.917,0.217738,29.6947,0.67488,42.8902,0.974777,43.7814,0.995031,54.632,1.24164,31.9286,0.725649,124,330,258,17,599,52,5322,8856,5335,14251,22.8069,133.54,1259,4.56159,88.5163,54.5863,992.1,68.975,2120.5,27.2931,2.23489,2190,11585,21.6944,166.515,7225,1007.49,1007.72,1150.66,997.81,998.708,984.289,1141.95,1.77115,2.30072,2.30051,2.17756,2.30772,2.30899,2.31852,2.37186,1.98707,5.89182,30.603,160.519,58.1667,2.42361,17.1041,11.6302,10.0971,8.6994,7.39332,6.16614,0.71267,0.447316,0.280474,0.173988,0.10715,0.0692825,13.553,8.15104,5.84684,4.15509,2.90162,2.04325,0.564707,0.313501,0.162412,0.0831018,0.0420525,0.0229578,17.1041,11.6302,10.0971,8.6994,7.39332,6.16614,0.940504,72.5134,3.45668,200.718,53.7004,16.5302,7.05785,3.18071,4.86116,415,198,8.25,1.20833,19.5694,70,838,87,0.569891,0.34296,0.198318,0.120512,0.833333,2,0.38208,2.49168,3.16339,7.91288,873.096,9962.31,4.13684,4.54862,1.74168,5.3956,3.01772,2.12574,35.784,0.252148,0.374964,0.762028,1.50707,66.3109,0.276048,3.95237,0.261876,2.51388,110.611,0.460465,2.94556,0.436824,3.77071,165.911,0.690678,1.68872,0.655219,4.51603,198.705,0.827197,0.943404,0.784729,4.715,207.46,0.863643,0.744429,0.819304,4.76046,209.46,0.871969,0.698975,0.827202,2.53187,5.19296,88.479,88.4974,99.9571,99.9986,87.7163,87.776,86.646,1.03571,1.03275,-0.548812,-4.58735,1.09853,1.17237,1.22848,175.922,175.962,200.463,204.585,174.334,174.38,172.064,0,54.0258,126.088,0,0,0,0,0,0,0,0,54.0258,126.088,0,0,0,0,0,0,0,36,50,69,89,95,106,114,108,88,98,167,275.25,298.063,420,583.625,694.563,732.938,983,6475.04,6.58702,61.9254,48.7781,24.055,24.2771,0,17,0,0,0,0,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,62,148,363,892,2221,3736,24,52,0,196,10,904,29.7268,43.2436,48.6348,48.5115,50.1814,45.7962,34.658,24.6458,30.6848,45.2782,51.3702,51.3893,54.4708,54.5041,48.2818,38.7916,47.4338,80.6401,110.199,110.847,109.987,113.097,111.898,94.5925,43.2705,63.5085,69.0511,67.9227,71.0683,69.8946,61.7478,49.5009,0.449772,0.202998,0.0793585,0.122889,0.360428,0.45908,0.604042,0.595067,0.605468,0.456616,0.34796,0.222912,0.386989,0.616583,0.725155,1.20478,0.802789,0.596262,0.467639,0.449651,0.603905,0.76457,1.00351,1.26874,0.847388,0.8981,0.931275,0.925008,0.939226,0.982483,0.973156,1.07394,0.0722454,0.0603013,0.0794026,0.0823428,0.0733444,0.0741164,0.108869,0.0868224,0.130796,0.305942,0.487359,0.602019,0.623604,0.664059,0.381828,0.464925,0.31306,0.380214,0.577344,0.836799,0.872502,0.958653,0.965964,1.03251,1.18261,1.69246,1.84468,1.63664,1.13852,0.871655,0.487539,0.381111,3.5,2.66667,2.67361,1.99833,1.09444,0.462086,0.356789,0.171832,0.10125,0.053566,0.152174,0.115942,0.116244,0.0868841,0.0475845,0.0200907,0.0155125,0.00747094,0.00440217,0.00232895,0.568634,8.02351,8.0207,8.00597,7.1185,6.92141,6.30624,6.29393,6.19229,20.8899,20.877,20.778,20.7288,20.7282,20.7275,20.7275,20.725,3.50633,3.5019,3.47264,3.06578,2.88422,2.77089,2.75338,2.6586,1.04707,0.948674,0.885446,0.646099,0.414856,0.414656,0.0844006,-0.112612,9.32547,8.85915,8.79785,8.58679,8.32508,7.91079,7.74812,7.34497,23.0762,23.0547,22.6035,22.0782,21.9039,21.8586,21.8042,21.8042,5.42956,5.07923,4.94403,4.6173,4.36794,4.14786,3.99681,3.69474,3.95866,3.89097,3.50222,2.90311,2.78798,2.65596,2.60674,2.60674,1,3,0,0,0,1,0,9,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,9,0,3,0,0,0,0,2,0,4,1,0,0,0,1,0,1,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,5.08746,-0.338261,0.461538,3.17964,"129-20-4","OXYPHENBUTAZONE","Oxyphenbutazone","4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione","CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O",-3.733,4641,"4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-35-dione","4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-35-dione","4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-35-dione","4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-35-dione","4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-35-dione","4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-35-quinone","InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-810-131722H2-39H21H3","HFHZKZSRXITVMK-UHFFFAOYSA-N","C19H20N2O3",324.4,"CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3","https://pubchem.ncbi.nlm.nih.gov/compound/4641","Train"
"Row1742",0,0,0,1,2,0,0,0,0,0,0,14,4,16,0.470588,2,12,42,27,0,0,0,0,23,1,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,445.475,7.55043,59,32,61,34,3,0,0,347.076,90.652,1.53648,12,0.0000214335,21.5011,1.77778,1.95797,55,164.702,175.125,0.201885,38.9728,0.660556,58.7412,0.995613,59.9069,1.01537,74.48,1.26237,41.5883,0.704887,164,526,348,21,895,72.5,11531,20754,11471,36181,29.1481,10260.7,2802,5.64919,133.565,76.1601,2385.5,125.615,5714,38.08,4.19195,5322,38204,34.9591,281.861,19481,2278.7,2279.09,2480.45,2272.05,2260.31,2256.24,2917.25,1.78474,1.76241,1.76223,1.66437,1.76506,1.77084,1.7719,1.93876,2.94946,6.36808,49.5737,605.782,79.8333,2.49479,23.4135,15.3153,13.5738,11.2205,9.81861,7.93559,0.731671,0.45045,0.282787,0.170007,0.109096,0.0714918,18.8126,9.96392,7.46329,5.24443,3.70568,2.5431,0.587895,0.293056,0.155485,0.0794611,0.0411742,0.0229108,23.4135,15.3153,13.5738,11.2205,9.81861,7.93559,0.879169,99.5679,3.94554,298.994,75.9302,24.1676,10.4238,4.97773,7.87248,684,331,10.3438,1.34375,28.3203,122,1700,118,0.575707,0.353921,0.206793,0.114995,0.857143,2,0.3125,2.66341,3.48185,8.7491,1727,24515,4.72641,4.97357,1.88696,5.62246,3.32135,2.25566,57.0798,0.230789,0.352419,0.665613,1.53648,90.652,0.261188,4.34617,0.25153,2.52265,148.837,0.42883,3.35999,0.412973,4.47318,263.917,0.760403,1.40947,0.732284,4.71664,278.282,0.80179,1.166,0.772141,4.89893,289.037,0.832777,0.983714,0.801982,5.1068,301.301,0.868114,0.775838,0.836013,2.49225,5.15906,147.36,147.387,161.625,193.023,146.878,146.093,145.766,2.14286,2.13664,-1.04414,-10.0214,2.23095,2.44601,2.47138,292.578,292.638,324.295,396.067,291.524,289.739,289.061,0,64.0299,160.926,0,0,0,0,0,0,0,0,64.0299,160.926,0,0,125.213,0,0,0,0,48,66,90,111,120,135,146,149,154,138.5,247.5,413.25,519.938,676.969,803.813,997.594,1261.13,1983,24276.4,12.2423,251.369,64.2219,32.0334,32.212,0,67,0,0,0,0,0,0,178,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,82,196,484,1184,2935,4947,32,68,0,260,10,1208,41.1087,58.16,68.0095,77.492,76.7672,65.7777,65.0945,65.593,38.9624,56.5177,68.3557,77.4972,80.1715,77.4447,72.792,68.6095,65.3951,114.145,124.63,161.512,186.593,184.043,180.637,166.678,50.691,74.1316,87.5291,94.085,95.5095,92.8039,87.6085,81.4978,0.61648,0.736132,0.557704,0.2942,0.374057,0.492898,0.430313,0.257604,0.156154,0.244191,0.244926,0.216269,0.495449,0.40779,0.209538,0.478189,0.309621,0.504691,0.524088,0.455032,0.627836,0.592491,0.436529,0.632334,0.800139,0.778867,0.801722,0.900952,0.99234,0.900476,0.889717,0.973977,0.101713,0.118605,0.140279,0.149778,0.0947367,0.104264,0.134052,0.136584,0.711534,0.41529,0.436065,0.751274,0.772189,0.69765,0.842974,0.817828,0.819966,0.702511,0.756702,1.11432,1.0272,0.998516,1.21086,1.14988,1.09263,0.834648,1.06409,1.29084,1.00788,1.04343,1.2175,1.21544,6.5,4.22222,2.8125,2.96,1.63583,0.853878,0.828975,0.600419,0.379059,0.291811,0.209677,0.136201,0.0907258,0.0954839,0.0527688,0.0275444,0.0267411,0.0193683,0.0122277,0.00941326,0.680152,8.03055,8.02214,8.01673,8.01159,8.00992,8.00947,8.00357,7.99911,20.9082,20.8879,20.7676,20.7551,20.7461,20.7374,20.6733,20.6496,3.51678,3.50391,3.49361,3.48436,3.48104,3.47938,3.46765,3.45913,0.645609,0.625618,0.622317,0.619371,0.609332,0.413593,0.411506,-0.0302729,9.34665,9.25736,9.01313,8.95367,8.84292,8.67542,8.43615,8.33391,23.2911,23.2167,22.3646,22.2286,22.1081,21.9888,21.5611,21.3635,5.45758,5.40044,4.91876,4.87199,4.72586,4.60005,4.40977,4.39746,4.16887,4.10999,3.35852,3.18967,3.12248,2.97629,2.61921,2.49131,5,3,0,0,1,0,0,3,9,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,9,0,2,0,0,5,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,4,5,0,0,0,1,0,0,0,1,2,0,0,0,0,1,2,0,5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.39232,-0.307184,0.352941,1.71133,"131-28-2","NARCEINE","Narceine","6-[2-[6-(2-dimethylaminoethyl)-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid","CN(C)CCc1cc2OCOc2c(OC)c1CC(=O)c1ccc(OC)c(OC)c1C(O)=O",-2.535,8564,"6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]acetyl]-23-dimethoxy-benzoic acid","6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]-1-oxoethyl]-23-dimethoxybenzoic acid","6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]acetyl]-23-dimethoxybenzoic acid","6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]acetyl]-23-dimethoxybenzoic acid","6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]ethanoyl]-23-dimethoxy-benzoic acid","6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-13-benzodioxol-5-yl]acetyl]-23-dimethoxy-benzoic acid","InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-710H8-911-12H21-5H3(H2627)","DEXMFYZAHXMZNM-UHFFFAOYSA-N","C23H27NO8",445.5,"CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2","https://pubchem.ncbi.nlm.nih.gov/compound/8564","Train"
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"Row1745",0,0,0,0,2,0,0,0,0,0,0,10,3,6,0.285714,4,6,28,8,0,0,0,0,8,3,4,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.658,13.5949,28,20,29,21,2,0,3,134.606,67.0962,2.39629,10,0.00231481,12.1369,1.6,1.83463,35,85.6383,73.8,0.224534,21.5935,0.771197,29.8157,1.06485,30.0324,1.07259,35.952,1.284,27.9615,0.998624,110,287.704,260,18,711.848,46.5,3002,5155.04,2803,7869.83,19.0752,1176.19,738,3.88421,69.2179,44.8056,556.314,23.5758,1094.5,22.4028,2.03009,1564,7890,17.3742,98.736,3907,429.157,428.364,616.34,559.596,545.859,565.083,474.899,2.1934,3.21666,3.21769,2.70219,2.86064,2.90618,2.84362,3.52357,5.78756,5.40591,44.7681,149.19,55.0185,2.75093,15.2925,9.02069,10.2203,6.89106,5.73631,4.49554,0.764626,0.429557,0.300597,0.168075,0.106228,0.064222,13.3709,9.23586,8.68478,5.8358,4.54171,3.56358,0.668546,0.439803,0.255435,0.142336,0.0841058,0.0509083,13.9592,7.29971,7.66335,5.1625,4.08622,3.0288,1.31941,83.8441,2.86221,155.935,44.5643,16.0019,5.11628,3.12857,4.0935,276,138,6.9,1.3,12.8,54,396,46,0.630119,0.33984,0.16651,0.0979488,0.8,2,0.432193,2.22821,2.92438,7.37318,555.632,5441.4,3.58418,4.2937,2.24644,4.95073,2.76719,2.02838,36.1302,0.366829,0.538714,1.12445,2.39629,67.0962,0.498464,2.41106,0.463506,3.20897,89.851,0.667512,1.59839,0.620699,4.1645,116.606,0.866276,0.642857,0.805524,4.35182,121.851,0.905243,0.455532,0.841757,4.52164,126.606,0.940567,0.285714,0.874605,4.52164,126.606,0.940567,0.285714,0.874605,2.51758,3.55535,44.9993,44.9027,64.4261,49.757,58.2175,56.7815,58.8326,4.61975,4.65891,-0.567182,-4.15952,2.12081,2.49921,2.0005,88.1814,87.9527,129.419,105.49,114.483,111.188,115.967,0,0,80.1352,0,0,0,0,0,0,0,0,0,80.1352,0,0,0,73.1987,0,0,0,34,41,54,70,84,78,81,76,48,87.25,151.875,254.063,401.25,430.313,517.219,462.375,452.25,631,3086.84,4.89199,27.6908,39.3073,20.0573,20.3214,12,44,18,0,0,44,0,0,24,20,0,0,76,0,0,4,0,0,32,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,21,55,130,335,813,2088,3462,20,42,0,178,0,888,45.8691,66.4389,73.9322,82.3866,75.5541,51.1323,32.615,20.3307,22.5873,35.5014,41.1514,40.1957,32.3466,22.3728,13.9747,7.16256,33.464,61.1746,78.1757,82.3096,70.1837,53.3199,36.1691,16.9537,47.2239,70.8035,84.6913,87.6979,61.6201,39.2328,29.0417,20.3537,-0.379573,0.209492,-0.0908556,0.262683,-0.455977,0.235613,0.403871,1.09543,0.232405,0.331297,0.407422,0.397126,0.0662203,0.742377,0.58765,0.918415,0.784517,0.657121,0.738176,0.559823,0.531968,0.457985,0.791688,0.821098,0.0594323,0.089772,0.102528,0.322686,0.271256,0.0310263,1.00854,1.48747,1.17955,0.748233,0.909183,0.794915,1.46591,1.18042,1.16326,0.0622569,0.397756,0.426743,0.476489,0.581196,0.456196,0.553395,0.499657,0.776291,0.77012,0.93412,0.771268,0.761666,0.884744,0.852258,0.505837,0.568994,2.36673,0.78603,1.38466,0.891686,2.4025,0.648465,0.741033,0.649097,8,3.77778,2.5625,2.08,1.40972,0.346122,0.232639,0.148148,0,0,0.421053,0.19883,0.134868,0.109474,0.0741959,0.018217,0.0122442,0.00779727,0,0,0.97668,17.0039,17.0004,16.999,16.0144,16.0121,7.999,7.999,7.9919,24.4431,24.4407,22.4635,22.4555,22.4483,20.8805,20.7273,20.7243,3.5654,3.55901,3.459,3.459,3.31059,3.29562,3.279,2.99464,0.963427,0.459,0.459,0.435999,0.432602,-0.00228884,-0.00469826,-0.0220172,17.1804,17.0927,17,16.6634,16.6607,8.64173,8.12775,8,25.1967,25.1546,23.3097,23.2665,22.5433,22.4493,21.7819,21.4046,5.64726,5.48687,4.92892,4.70561,4.22086,3.94105,3.65095,3.46,5.18265,5.09899,3.84183,3.426,3.00443,2.64557,2.315,2.04812,0,0,1,0,0,1,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,4,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,4,0,0,0,0,0,0,4,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,4.80735,0.0778494,0.285714,-1.25901,"133-67-5","TRICHLORMETHIAZIDE","Trichlormethiazide","6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide","NS(=O)(=O)c1cc2c(cc1Cl)NC(NS2(=O)=O)C(Cl)Cl",-2.677,5560,"6-chloro-3-(dichloromethyl)-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-3-(dichloromethyl)-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-3-(dichloromethyl)-11-dioxo-34-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>24-benzothiadiazine-7-sulfonamide","6-chloro-3-(dichloromethyl)-11-dioxo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","3-[bis(chloranyl)methyl]-6-chloranyl-11-bis(oxidanylidene)-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","6-chloro-3-(dichloromethyl)-11-diketo-34-dihydro-2H-1lambda624-benzothiadiazine-7-sulfonamide","InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(1215)16)20(1718)14-8(13-4)7(10)11/h1-27-813-14H(H2121516)","LMJSLTNSBFUCMU-UHFFFAOYSA-N","C8H8Cl3N3O4S2",380.7,"C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/5560","Train"
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j]oxepino[234-de]pyrrolo[23-h]quinolin-14-one","(4aR5aS8aR13aS15aS15bR)-1011-dimethoxy-4a55a7813a1515a15b16-decahydro-2H-46-methanoindolo[321-ij]oxepino[234-de]pyrrolo[23-h]quinolin-14-one","InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(1422(21)25)4-5-24(19)11-12(13)3-6-29-18/h38-91318-1921-22H4-710-11H21-2H3/t13-18-19-21-22-23+/m0/s1","RRKTZKIUPZVBMF-IBTVXLQLSA-N","C23H26N2O4",394.5,"COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC","https://pubchem.ncbi.nlm.nih.gov/compound/442021","Train"
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141516-octahydrocyclopenta[a]phenanthren-3-one","InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(2713(2)24)20(154)11-18(26)22(1723)19(3)7-5-14(25)10-16(12)19/h5710121517-1826-27H68-911H21-4H3/t12-15-17-18-19-20-21-22-/m0/s1","FAOZLTXFLGPHNG-KNAQIMQKSA-N","C22H29FO4",376.5,"CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/9878","Train"
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"Row1810",1,0,0,0,3,0,0,0,0,0,0,20,3,10,0.333333,2,18,41,30,0,0,0,0,25,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,372.54,6.42311,58,28,60,30,3,0,0,339.763,71.7049,1.23629,10,0.0000643004,19.3039,1.82609,1.99257,45,139.414,149.143,0.228465,37.8255,0.652164,54.8392,0.945504,55.753,0.961259,70.528,1.216,41.562,0.716587,144,310,276,19,574,57.5,8688,12430,8700,18505,26.478,1177.71,2088,5.52381,107.242,63.6584,1594,95.5228,4251,31.8292,2.5608,2988,15252,29.5883,267.601,8592,1519.29,1519.42,1602.68,1512.91,1514.37,1504.39,1593.05,1.64958,1.93086,1.93079,1.88787,1.93395,1.93324,1.93804,1.93011,0.521742,0.4902,5.28194,124.534,54.6667,1.95238,20.2588,13.3631,12.334,9.91091,7.74434,6.10419,0.723528,0.445436,0.293666,0.183535,0.117338,0.0726689,17.6253,9.30094,7.36805,4.7425,3.06664,1.98889,0.629475,0.310031,0.17543,0.0878241,0.0464642,0.0236772,20.2588,13.3631,12.334,9.91091,7.74434,6.10419,0.930094,82.4105,3.81727,240.125,56.467,20.0059,8.51532,4.58329,6.08416,546,264,9.42857,1.56122,29.449,96,1488,106,0.589116,0.339094,0.162974,0.0871534,1,2,0.343382,2.63614,3.47325,8.33844,1312.89,17410.7,2.63614,4.77015,1.72441,5.77629,3.20868,2.19165,46.0129,0.219467,0.337159,0.625956,1.23629,71.7049,0.211044,4.62169,0.201031,1.89001,109.62,0.322638,3.96797,0.307331,3.00302,174.175,0.512637,2.85496,0.488315,3.15396,182.93,0.538404,2.70402,0.51286,3.15396,182.93,0.538404,2.70402,0.51286,3.36086,194.93,0.573723,2.49712,0.546504,2.42965,5.37528,113.784,113.796,121.115,120.205,113.228,113.355,112.487,0.428571,0.427403,-0.290323,-0.286903,0.483553,0.47099,0.557003,227.139,227.164,242.521,240.697,225.972,226.239,224.416,0,0,261.831,0,0,0,0,0,0,0,0,0,261.831,0,0,0,0,0,0,0,42,54,66,84,96,120,132,120,120,150.75,271.125,514.688,783,1353.38,2131.31,2855.25,4180.36,1144,24580.2,21.4862,264.254,56.5204,28.0601,28.2224,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,72,168,402,954,2292,3946,28,60,0,228,0,1044,34.0129,46.8993,52.1651,49.8639,46.8436,42.8737,42.6944,46.2808,38.3732,56.0144,69.103,74.3898,73.0139,63.6991,55.0573,57.6616,59.7328,101.275,119.746,151.026,154.852,140.825,109.728,109.934,57.5902,84.462,101.126,107.056,106.142,93.5566,80.1486,80.5337,0.512715,0.620797,0.634484,0.778394,0.840561,0.608657,0.095738,-0.00248244,0.147816,0.355401,0.417259,0.494213,0.272817,0.154321,0.0460196,0.819052,0.36302,0.608959,0.667055,0.755736,0.599838,0.500326,0.404919,0.959402,0.905284,0.898616,0.916682,0.916646,0.871464,0.864106,0.928638,1.0872,0.0210413,0.0390494,0.0336406,0.0360435,0.035579,0.0525398,0.0770879,0.0582097,0.60165,0.402906,0.350722,0.277744,0.269889,0.363183,0.813497,0.634045,0.830565,0.760252,0.653438,0.602592,0.584179,0.774578,1.49327,1.11934,1.24144,0.854446,0.837584,0.491671,0.483221,0.996854,1.99371,1.93289,6,4,2.25,1.38667,0.75,0.724898,0.895833,0.444444,0.27375,0.247322,0.222222,0.148148,0.0833333,0.051358,0.0277778,0.0268481,0.033179,0.0164609,0.0101389,0.00916006,0.628626,7.06263,7.03525,7.03192,6.3602,6.295,6.29492,6.21077,6.148,20.9429,20.8788,20.8768,20.8035,20.7288,20.7282,20.7275,20.7275,3.05372,3.0026,2.99659,2.82504,2.76121,2.75925,2.66853,2.618,1.07683,1.063,1.063,1.063,1.03304,-0.0277962,-0.028875,-0.0492307,9.01384,8.8195,8.71237,8.50854,8.07533,8.06661,7.44103,7.22474,23.4559,23.0708,23.0556,22.4861,21.9077,21.8752,21.8042,21.8042,5.41036,5.18278,5.08192,4.8175,4.38666,4.35198,3.80448,3.69474,4.27197,3.92897,3.89099,3.41834,2.87427,2.8081,2.60674,2.60674,6,0,0,0,0,0,0,12,6,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,5.35755,-0.883552,0.6,4.69646,"548-62-9","CRYSTAL VIOLET (BASIC VIOLET 3)","Gentian Violet","4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride","[Cl-].C[N+](C)=C1C=CC(C=C1)=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C",-2.009,11057,"[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-25-dien-1-ylidene]-dimethyl-ammonium;chloride","[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-25-dienylidene]-dimethylammonium;chloride","[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-25-dien-1-ylidene]-dimethylazanium;chloride","[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-25-dien-1-ylidene]-dimethylazanium;chloride","[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-25-dien-1-ylidene]-dimethyl-azanium;chloride","[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-25-dien-1-ylidene]-dimethyl-ammonium;chloride","InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H1-6H3;1H/q+1;/p-1","ZXJXZNDDNMQXFV-UHFFFAOYSA-M","C25H30ClN3",408,"CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]","https://pubchem.ncbi.nlm.nih.gov/compound/11057","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",-2.797,5462328,"[(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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"Row1881",0,0,0,1,3,0,0,0,0,0,0,5,10,12,0.342857,5,0,40,36,0,0,0,0,26,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,444.576,6.53788,68,32,71,35,4,0,0,413.947,90.109,1.32513,16,0.0000241127,21.2655,1.71429,1.94361,68,164.232,173.563,0.206203,42.9507,0.631628,65.9373,0.969666,66.8826,0.983568,84.368,1.24071,44.3214,0.651786,186,414,478,32,785,70,11745,18479,11940,29227,29.1565,62946.6,2777,5.59879,139.76,81.5587,2175.72,169.35,5924.5,40.7794,3.92109,7312,65031,27.1978,218.866,37840,2565.38,2565.69,2726.19,2561.57,2549.6,2549.78,3177.95,1.54725,1.74204,1.74195,1.69165,1.74313,1.74655,1.7465,1.86044,2.87781,6.18583,58.2645,284.022,78.5,2.45313,23.6899,14.7377,15.7563,13.4389,10.5172,8.53008,0.740308,0.421076,0.27166,0.163889,0.0964878,0.0588281,19.8115,11.7913,11.86,9.05583,7.25554,5.44235,0.61911,0.336895,0.204482,0.110437,0.0665646,0.0375334,23.6899,14.7377,15.7563,13.4389,10.5172,8.53008,1.01068,92.1437,3.84199,325.017,79.2291,23.5445,7.44928,3.4159,5.48093,763,360,11.25,1.96875,32.6055,123,1618,127,0.632168,0.382999,0.182143,0.0974828,0.875,2,0.3125,2.97722,3.59479,8.70486,1783.01,24173.4,4.85141,4.96427,1.98368,5.32941,3.39381,2.24507,51.8128,0.213747,0.327043,0.614442,1.32513,90.109,0.217682,4.76233,0.212091,2.5933,176.345,0.426007,3.49416,0.415066,4.3089,293.005,0.707832,1.77856,0.689653,4.89102,332.589,0.803458,1.19644,0.782822,5.23395,355.908,0.859791,0.853516,0.837709,5.28167,359.153,0.867631,0.805794,0.845347,2.67134,6.89264,166.424,166.445,177.423,209.052,166.166,165.355,165.367,1.5,1.49563,-0.710527,-8.58528,1.55233,1.71676,1.71429,331.348,331.395,355.556,426.689,330.779,328.993,329.02,0,42.6281,146.782,0,0,0,0,0,0,0,0,42.6281,146.782,0,0,77.243,180.696,0,0,0,58,82,109,145,180,219,257,282,287,108,146,214,272,335,416,523,564,3516,7912,2.25028,49.567,64.353,32.0157,32.2236,0,0,0,0,0,0,0,0,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,93,233,612,1573,4145,6723,32,70,0,302,10,1582,40.4012,67.9417,86.9804,83.0416,73.9891,63.3603,58.8266,49.396,45.4649,77.1368,106.379,116.496,105.731,87.6779,74.155,68.4941,72.2234,138.442,213.9,291.869,285.005,253.616,189.413,174.755,50.0215,84.0984,113.821,121.978,111.58,93.4336,78.1742,71.7878,0.804677,0.770121,0.637373,0.572787,0.556449,0.583875,0.563191,0.577153,0.228942,0.484501,0.583929,0.725964,0.447174,0.383764,0.539554,0.958234,0.565915,0.745704,0.738043,0.839592,0.59305,0.578316,0.64453,1.00875,0.78817,0.868735,0.964783,0.964807,0.975853,0.962515,1.01768,0.98602,0.0946316,0.0899538,0.0731111,0.0844947,0.10411,0.104107,0.0872479,0.0959838,0.434268,0.440001,0.58427,0.404379,0.573412,0.720404,0.778196,0.46515,0.894311,0.864115,0.844519,0.582546,0.839882,1.149,1.10233,0.708796,0.652364,0.576683,0.607286,0.728259,0.832819,0.796369,0.775363,0.931494,11.5,8.22222,4.72917,3.47667,1.87194,1.36907,0.833369,0.553815,0.351566,0.21457,0.370968,0.265233,0.152554,0.112151,0.0603853,0.0441636,0.0268829,0.017865,0.0113409,0.00692161,1.06846,8.03023,8.0224,8.02072,8.00669,8.00495,8.0029,6.30549,6.25305,20.8876,20.8355,20.7961,20.792,20.7688,20.7266,20.7183,20.6934,3.51699,3.50446,3.50217,3.47321,3.47106,3.4668,2.7731,2.72052,0.867017,0.823715,0.633247,0.631004,0.629952,0.414337,0.412643,0.411218,9.25263,9.04426,9.00975,8.72237,8.53334,8.36323,8.2572,8.07537,23.274,23.0568,22.6375,22.4973,22.2734,22.0782,22.0015,21.7563,5.28051,5.20049,5.09162,4.82381,4.54597,4.36388,4.17074,4.10676,3.94812,3.70645,3.42962,3.25734,3.00258,2.90274,2.61768,2.52573,5,1,0,1,5,4,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,5,5,3,3,0,1,0,1,0,0,1,0,0,0,0,3,3,0,1,0,0,0,0,0,0,0,0,0,2,0,1,0,10,2,3,0,0,0,2,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.32193,0.149649,0,3.45078,"1107-99-9","Prednisolone 21-trimethylacetate","Prednisolone 21-trimethylacetate","[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate","CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C",-4.583,10095005,"[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 22-dimethylpropanoate","22-dimethylpropanoic acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester","[2-[(8<I>S</I>9<I>S</I>10<I>R</I>11<I>S</I>13<I>S</I>14<I>S</I>17<I>R</I>)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 22-dimethylpropanoate","[2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-1013-dimethyl-3-oxo-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 22-dimethylpropanoate","[2-[(8S9S10R11S13S14S17R)-1013-dimethyl-1117-bis(oxidanyl)-3-oxidanylidene-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 22-dimethylpropanoate","22-dimethylpropionic acid [2-[(8S9S10R11S13S14S17R)-1117-dihydroxy-3-keto-1013-dimethyl-7891112141516-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester","InChI=1S/C26H36O6/c1-23(23)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(154)21(17)19(28)13-25(1826)5/h8101217-19212831H6-791113-14H21-5H3/t17-18-19-21+24-25-26-/m0/s1","PHEOVVDXTQVHAZ-XDANTLIUSA-N","C26H36O6",444.6,"CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O","https://pubchem.ncbi.nlm.nih.gov/compound/10095005","Train"
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"Row1938",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",-2.596,25572,"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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"Row1941",0,0,0,1,3,0,0,0,0,0,0,6,10,8,0.258065,6,0,37,27,0,0,0,0,23,0,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.924,7.32589,55,28,58,31,4,0,1,317.975,77.5509,1.41002,14,0.0000682009,19.1861,1.75916,1.9842,62,134.761,125.643,0.192441,36.4465,0.662664,53.451,0.971836,54.1417,0.984395,67.936,1.2352,39.5818,0.719669,164,355.605,440,29,716.653,60.3333,7525,11887.7,7644,18766.9,25.4803,3682.27,1759,4.65344,119.007,71.815,1266.87,112,3085.5,35.9075,2.27227,5319,43195,18.1647,143.196,27223,1573.98,1573.76,1667.55,1584.18,1577.01,1580.55,1882.98,1.6734,2.19549,2.19568,2.13219,2.18692,2.19153,2.18845,2.31735,2.24497,5.77278,37.929,192.707,63.929,2.28318,20.4828,13.049,13.4853,11.6003,10.3516,8.72858,0.731527,0.420936,0.264418,0.152636,0.094969,0.0601971,17.6368,10.4652,9.76021,8.4956,7.19289,5.41715,0.629884,0.337588,0.191377,0.111784,0.0659898,0.0373597,20.1494,12.8566,13.2381,11.3876,10.0886,8.47266,1.01276,83.9633,3.49167,280.301,66.9545,19.7946,6.2436,2.53988,4.4139,544,255,9.10714,1.41582,21.7806,91,970,94,0.621948,0.385811,0.217136,0.123169,1,2,0.343382,2.72141,3.24722,8.34978,1227.45,14687.3,4.1645,4.77736,1.9766,5.27946,3.11104,2.19296,40.773,0.239108,0.354806,0.726432,1.41002,77.5509,0.24389,4.37134,0.235003,2.54034,139.719,0.439401,3.24102,0.423389,4.1491,228.2,0.717668,1.63226,0.691516,5.03555,276.955,0.870997,0.74581,0.839258,5.25373,288.955,0.908736,0.527628,0.875622,5.29009,290.955,0.915026,0.491265,0.881683,2.67121,6.89264,115.762,115.749,123.258,142.37,116.461,115.898,116.159,1.64706,1.6583,-0.445113,-5.88224,1.22792,1.39146,1.25946,231.039,231.006,248.104,291.759,232.847,231.558,232.211,0,34.9926,116.292,0,0,0,0,0,0,0,0,34.9926,116.292,0,0,55.9186,144.048,0,0,0,51,76,109,145,172,209,249,270,269,106,165,258,323,423,558,712,772,2822,9806,3.47484,78.7479,56.8042,28.0167,28.2742,0,0,0,0,0,0,0,0,41,0,0,0,29,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,82,209,556,1453,3872,6231,28,62,0,266,10,1406,36.8777,62.5552,80.1414,86.6655,79.0735,56.6891,43.685,39.1254,39.1613,65.9325,91.2934,106.478,101.204,78.4301,57.1,42.1437,58.583,112.305,171.298,222.064,252.598,215.897,155.132,109.693,47.0897,77.8729,106.599,126.407,118.295,91.3568,69.2749,51.086,0.593753,0.566158,0.565543,0.579476,0.435506,0.561459,0.465417,0.437311,0.239724,0.329202,0.570835,0.609204,0.647319,0.598288,0.33244,0.309176,0.568481,0.598485,0.787786,0.830121,0.753145,0.780965,0.525226,0.51475,0.525489,0.600408,0.642576,0.724769,0.833256,0.8086,0.721548,0.859513,0.311186,0.335462,0.395839,0.626842,0.70477,0.814411,0.539651,0.847029,0.367608,0.573416,0.526571,0.584134,0.729184,0.559765,0.65521,0.805785,0.789046,0.958985,0.88921,1.02002,1.02119,0.933634,1.0195,1.33875,0.556948,0.495772,0.583915,0.871996,1.16738,1.16706,1.20102,1.70707,9.5,6.88889,4.47917,3.63667,1.5975,1.07687,0.642397,0.423028,0.197191,0.103153,0.351852,0.255144,0.165895,0.134691,0.0591667,0.0398841,0.0237925,0.0156677,0.00730338,0.00382047,1.05722,17.0011,8.02982,8.02223,8.02072,8.00298,6.31562,6.25307,6.23335,22.4559,20.8961,20.8351,20.8129,20.7717,20.7485,20.7221,20.7091,3.51682,3.50421,3.50213,3.467,3.29599,2.78112,2.72096,2.69917,0.955033,0.897518,0.872038,0.824451,0.627382,0.414365,0.412606,0.411116,17.0924,9.28034,9.01362,8.91994,8.60356,8.41635,8.09128,7.80789,23.4379,23.0901,22.923,22.48,22.1147,22.0579,21.9872,21.8114,5.32704,5.24375,4.89205,4.79889,4.6014,4.41522,4.06582,3.88306,4.07331,3.71399,3.50451,3.19706,3.02726,2.88034,2.72305,2.49076,4,0,0,0,4,3,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,4,4,4,3,2,0,0,0,0,0,0,1,0,0,0,0,4,3,0,2,0,0,0,0,0,0,0,0,0,2,0,1,0,8,0,2,1,0,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,-0.812868,0,4.51589,"13698-49-2","Delmadinone acetate","Delmadinone acetate","[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate","C[C@]12CC[C@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(OC(C)=O)C(C)=O",-4.945,10135765,"[(8R9S10R13S14S17R)-17-acetyl-6-chloro-1013-dimethyl-3-oxo-91112141516-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate","acetic acid [(8R9S10R13S14S17R)-17-acetyl-6-chloro-1013-dimethyl-3-oxo-91112141516-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester","[(8<I>R</I>9<I>S</I>10<I>R</I>13<I>S</I>14<I>S</I>17<I>R</I>)-17-acetyl-6-chloro-1013-dimethyl-3-oxo-91112141516-hexahydro-8<I>H</I>-cyclopenta[a]phenanthren-17-yl] acetate","[(8R9S10R13S14S17R)-17-acetyl-6-chloro-1013-dimethyl-3-oxo-91112141516-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate","[(8R9S10R13S14S17R)-6-chloranyl-17-ethanoyl-1013-dimethyl-3-oxidanylidene-91112141516-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ethanoate","acetic acid [(8R9S10R13S14S17R)-17-acetyl-6-chloro-3-keto-1013-dimethyl-91112141516-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester","InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(193)17(16)6-9-22(1823)4/h5811-1216-18H6-79-10H21-4H3/t16-17+18+21-22+23+/m1/s1","CGBCCZZJVKUAMX-DFXBJWIESA-N","C23H27ClO4",402.9,"CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/10135765","Train"
"Row1942",0,0,0,0,1,0,0,0,0,0,0,1,1,4,0.363636,1,0,12,18,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,154.255,5.31915,29,11,29,11,1,0,0,140.881,32.6035,1.12426,4,0.0392837,6.47389,1.60976,1.80135,14,36.1641,27.2727,0.288627,17.0458,0.587785,27.349,0.94307,27.5709,0.950719,35.352,1.21903,17.2613,0.595217,52,94,92,7,144,23,611,824,513,840,10.8334,26.9444,150,2.72727,26.6,19.6286,119,0,163.5,9.81429,1.60236,260,832,9.25317,35.2762,399,143.875,143.878,145.533,143.836,143.712,143.714,153.012,2.43716,3.15581,3.15571,3.10054,3.15702,3.16076,3.16071,3.32537,1.16782,4.44616,9.84778,77.7624,23.1667,2.10606,8.43072,5.10906,4.80338,3.35416,2.6792,1.46275,0.766429,0.46446,0.320225,0.197304,0.141011,0.0812638,7.76162,4.63648,4.20347,2.73842,1.92706,1.20486,0.705602,0.421498,0.280231,0.161083,0.101424,0.0669367,8.43072,5.10906,4.80338,3.35416,2.6792,1.46275,1.2645,31.2317,2.15979,56.5526,23.7891,8.769,3.38113,2.0498,2.69537,95,50,4.54545,0.958678,4.52893,20,80,16,0.587121,0.325632,0.158858,0.0674629,1,2,0.628988,1.93626,2.32801,5.61271,128.041,841.906,3.27761,3.43309,1.86763,3.48917,2.28358,1.66885,17.3363,0.494665,0.697852,1.56965,1.12426,32.6035,0.231425,3.73372,0.229118,1.77787,51.5581,0.365968,3.08011,0.36232,2.87354,83.3326,0.591509,1.98444,0.585613,3.15853,91.5972,0.650172,1.69946,0.643692,3.43439,99.5972,0.706958,1.42359,0.699911,3.59835,104.352,0.740709,1.25963,0.733326,2.30278,1.79176,27.0729,27.0734,27.3575,28.7455,27.0662,27.0455,27.0458,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,53.8957,53.8975,54.8334,59.2714,53.8738,53.8048,53.8059,0,0,28.7143,0,0,0,0,0,0,0,0,0,28.7143,0,0,0,0,0,0,0,15,17,19,18,15,5,2,0,0,20,24,20,18,6,4,0,0,113,132,1.16814,0.214234,21.234,11.1655,11.4701,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,26,58,136,307,719,1268,11,22,0,82,0,364,12.8426,18.2662,19.1649,15.239,6.60178,3.20426,1.07045,0.126771,17.0457,26.4656,31.8484,28.0547,18.2503,9.6844,5.33398,2.22671,28.2348,54.354,77.7753,86.493,65.3419,37.7126,19.0944,15.7435,17.6894,27.5493,32.9913,28.4679,17.7111,10.0385,5.53788,2.36899,0.884551,0.867342,0.821983,0.396382,0.902839,0.902839,0,0,0.482677,0.706457,0.544258,0.860374,0.792235,2.33323,0,0,0.706918,0.825291,0.716015,0.811933,1.01651,1.95253,0,0,0.876012,0.946702,0.958924,1.13809,0.970706,1.2231,0,0,0.0540925,0.0363276,0.068431,0.0246628,0.0662866,0,0,0,0.26812,0.296778,0.514587,0.849057,0.571088,0,0,0,0.594193,0.492137,0.904936,0.981409,1.29533,0,0,0,0.592621,0.426606,0.663245,0.903963,0,0,0,0,3,1.55556,1.0625,0.493333,0.236111,0,0,0,0,0,0.3,0.155556,0.10625,0.0493333,0.0236111,0,0,0,0,0,0.63475,8.02195,6.23055,6.17931,6.10393,6.09102,5.999,5.999,5.89699,20.8137,20.7588,20.6863,20.6791,20.5785,20.5785,20.4816,20.4735,3.50361,2.69768,2.6493,2.57347,2.55278,2.469,2.469,2.36632,1.16679,1.063,1.063,1.03365,0.959513,0.882793,0.853483,0.413052,8.96318,8,7.73205,7,6.58813,6,6,5,22.85,22.3116,21.6902,21.5795,20.5795,20.5795,19.7207,19.5795,5.01588,4.23739,4.20205,3.47,2.82177,2.47,2.47,1.47,3.49932,2.79605,2.55233,2.064,1.32182,1.064,1.064,0.846605,3,0,1,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,7,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.877258,0,2.35745,"14073-97-3","(-)-Menthone","(2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexanone","(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone","CC(C)[C@@H]1CC[C@@H](C)CC1=O",-2.492,26447,"(2S5R)-2-isopropyl-5-methyl-cyclohexanone","(2S5R)-5-methyl-2-propan-2-yl-1-cyclohexanone","(2<I>S</I>5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexan-1-one","(2S5R)-5-methyl-2-propan-2-ylcyclohexan-1-one","(2S5R)-5-methyl-2-propan-2-yl-cyclohexan-1-one","(2S5R)-2-isopropyl-5-methyl-cyclohexanone","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H4-6H21-3H3/t8-9+/m1/s1","NFLGAXVYCFJBMK-BDAKNGLRSA-N","C10H18O",154.25,"CC1CCC(C(=O)C1)C(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/26447","Train"
"Row1943",0,0,0,0,1,0,0,0,0,0,0,9,1,10,0.526316,3,6,25,17,0,0,0,0,11,0,5,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,324.358,9.00994,36,19,36,19,1,0,0,186.117,64.967,1.80464,6,0.00368285,11.2081,1.62857,1.80381,26,82.9067,80.2105,0.276776,24.1144,0.669844,35.7725,0.993682,36.17,1.00472,45.296,1.25822,28.7068,0.79741,92,259.777,180,11,584.434,42.6667,2967,4813.38,2689,6810.93,19.0177,398.398,762,4.45614,58.7115,37.9385,657.333,0,1310.5,18.9692,3.46252,954,3737,26.881,141.714,1574,414.913,413.324,675.562,581.154,561.628,581.223,844.931,2.46373,2.53114,2.53374,2.08966,2.1754,2.20864,2.15972,2.83521,4.99318,4.51569,31.8661,84.9667,46.7654,2.46134,14.5187,8.80479,8.59846,5.56008,4.46575,2.75582,0.76414,0.46341,0.318461,0.191727,0.135326,0.0810535,13.556,10.1405,8.5684,5.61134,3.99644,1.80619,0.713473,0.533711,0.317348,0.193494,0.121104,0.0531231,13.852,7.57723,6.59974,4.06961,3.13383,2.01407,1.60113,74.764,2.93709,124.944,50.3461,16.5087,6.75274,5.14894,5.86732,293,153,8.05263,1.3241,14.6648,58,422,49,0.57901,0.310332,0.155154,0.0702731,1,2,0.44715,2.46507,3.19127,7.18292,545.707,5473.38,3.47135,4.21747,2.2082,4.84888,2.98608,1.98748,43.2418,0.382108,0.589708,1.06877,1.80464,64.967,0.349065,3.36528,0.334669,2.58668,93.1207,0.500333,2.58324,0.479698,3.82924,137.853,0.740676,1.34069,0.710129,3.8055,136.998,0.736084,1.36443,0.705726,3.94035,141.853,0.762168,1.22957,0.730734,3.94035,141.853,0.762168,1.22957,0.730734,2.35829,1.79176,45.645,45.4747,74.3096,93.707,63.8465,61.6842,63.8606,3.1,3.10937,-0.425439,-5.23787,1.15248,1.42997,1.1658,90.5406,90.232,149.045,193.864,126.54,121.938,126.555,0,0,61.3413,0,0,0,0,0,0,0,0,0,61.3413,0,0,0,0,0,0,0,27,29,33,34,35,34,36,24,16,61.25,93.875,141.063,174.625,214.875,243,131.625,97.875,306,1248.69,4.08068,10.6292,36.7855,19.1268,19.2648,0,0,0,0,0,0,0,0,44,35,14,0,0,0,0,7,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,46,102,248,561,1363,2358,19,38,0,146,0,668,43.0625,51.2039,48.5475,46.4832,34.3258,29.6655,33.0163,29.4136,24.1494,33.1928,35.8867,36.4347,33.5189,28.7434,27.177,22.6059,37.889,70.0754,76.8514,74.2428,79.7968,64.1386,66.722,65.4212,39.6416,51.6329,57.3741,59.8277,52.0382,41.648,44.9603,32.8499,0.115101,0.0902016,0.214023,0.187601,0.120287,0.246503,0.579701,-0.0386274,0.387614,0.133961,0.229066,0.342843,0.535144,0.901895,0.443099,0.123344,0.563122,0.303488,0.502199,0.504841,0.7517,0.996627,0.813068,0.390248,0.851172,0.524422,0.49046,0.457437,0.374165,0.567057,1.10664,0.724762,0.86795,0.79889,1.00941,0.849157,0.655334,0.245766,0.893354,0.980678,0.399882,0.664717,0.604146,0.917997,0.527803,0.453181,0.624025,0.942774,0.49432,0.860358,0.890486,1.19718,0.864045,0.760016,1.30062,1.63782,2.07022,1.51397,1.3548,1.41906,1.23022,0.726889,1.71623,3.13089,6.5,2.66667,1.625,0.862222,0.555556,0.283265,0.368056,0.188964,0.12,0,0.361111,0.148148,0.0902778,0.0479012,0.0308642,0.015737,0.0204475,0.010498,0.00666667,0,0.731652,16.0425,16.0132,14.9618,8.00393,8.0039,8.00344,7.999,7.98954,24.6406,24.4438,24.2205,20.8824,20.7275,20.7272,20.6923,20.6883,3.56161,3.49593,3.46915,3.46892,3.459,2.78075,2.73183,2.66623,1.05947,0.968851,0.967539,0.645605,0.638295,0.61184,0.459,0.434008,17.1192,16.6526,14.3052,8.76499,8.48119,8.27971,8,7.97825,25.9851,25.2711,23.1945,22.986,21.8042,21.7674,21.6541,21.6451,5.52105,5.26102,4.86893,4.26652,4.13723,3.69474,3.64096,3.46,5.16993,4.61933,3.81598,2.73939,2.60674,2.56057,2.39395,1.83023,3,2,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4.64386,-0.569035,0.315789,2.64388,"14255-72-2","FENSULFOTHION SULFONE","Fensulfothion sulfone","diethoxy-(4-methylsulfonylphenoxy)-sulfanylidenephosphorane","CS(=O)(=O)c1ccc(cc1)OP(=S)(OCC)OCC",-2.638,26595,"diethoxy-(4-methylsulfonylphenoxy)-thioxo-lambda5-phosphane","diethoxy-(4-methylsulfonylphenoxy)-sulfanylidenephosphorane","diethoxy-(4-methylsulfonylphenoxy)-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane","diethoxy-(4-methylsulfonylphenoxy)-sulfanylidene-lambda5-phosphane","diethoxy-(4-methylsulfonylphenoxy)-sulfanylidene-lambda5-phosphane","diethoxy-(4-mesylphenoxy)-thioxo-phosphorane","InChI=1S/C11H17O5PS2/c1-4-14-17(1815-5-2)16-10-6-8-11(9-7-10)19(312)13/h6-9H4-5H21-3H3","VTFZEBCYVXMEBB-UHFFFAOYSA-N","C11H17O5PS2",324.4,"CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/26595","Train"
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"Row1954",0,0,0,0,2,0,0,0,0,0,0,14,2,11,0.44,2,12,33,17,0,0,0,0,18,1,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,366.249,8.93289,41,24,42,25,2,0,2,219.66,68.3592,1.6673,8,0.000385802,15.7204,1.7561,1.92517,38,111.587,106.833,0.22033,29.0633,0.708861,40.6274,0.990913,41.1457,1.00355,50.84,1.24,34.1917,0.833945,118,317.21,222,14,513.306,52.1667,5216,8437.65,5041,12709.4,22.8713,803.425,1282,4.64493,86.5325,52.7514,1114.17,39.5056,2169.5,26.3757,2.54945,1822,8249,30.8216,206.351,3542,991.258,990.86,1156.17,1003.7,999.325,994.505,1225.74,2.13023,2.17314,2.17355,2.05026,2.15753,2.16291,2.16139,2.28104,2.05975,6.03342,26.0291,128.066,55.0247,2.2927,17.6899,11.4516,9.98733,8.4323,6.348,4.81725,0.737078,0.458064,0.293745,0.191643,0.119774,0.0752696,14.843,8.2122,5.88201,4.17493,2.53205,1.66501,0.618459,0.328488,0.173,0.0948848,0.0477745,0.0260157,17.0232,11.0667,9.49294,7.91519,6.09062,4.56389,0.985464,77.6234,3.37093,189.409,57.2451,18.6219,8.40326,4.43843,6.5202,379,188,7.83333,1.11111,17.9722,68,932,84,0.574405,0.345851,0.177357,0.0965646,1,2,0.38208,2.41251,3.14039,7.92119,866.747,10155,4.05351,4.55409,1.88792,5.37891,2.98472,2.12667,45.854,0.31347,0.468655,0.938534,1.6673,68.3592,0.311205,3.69025,0.295418,2.55276,104.663,0.476478,2.8048,0.452307,4.0828,167.395,0.762065,1.27475,0.723407,4.76573,195.395,0.889535,0.591821,0.84441,4.8817,200.15,0.911182,0.475848,0.864959,4.76573,195.395,0.889535,0.591821,0.84441,2.42025,3.58352,85.6555,85.6191,100.155,108.312,86.8973,86.4566,86.1572,2.18697,2.2127,-0.394895,-3.534,1.32342,1.50928,1.27603,169.124,169.025,200.704,220.157,172.471,171.404,171.038,0,0,150.823,0,0,0,0,0,0,0,0,0,150.823,0,0,0,0,0,0,0,34,44,53,64,63,67,63,53,39,95,150.5,245.125,254.938,333.281,395.625,447.188,464.063,578,3773.57,6.52867,36.0316,47.623,24.1062,24.2597,0,6,0,0,0,9,0,0,10,0,0,0,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,25,59,137,326,773,1854,3198,24,50,0,186,0,842,32.1566,47.8459,61.3548,52.3977,54.9583,59.1397,58.6245,41.6996,29.294,41.8452,48.5546,48.4379,52.1198,56.0428,51.7877,38.9417,43.7166,73.6379,95.1558,96.3443,103.771,114.941,116.615,90.8843,44.1744,64.1547,74.9258,66.5051,70.2274,79.1453,74.8126,58.1383,0.34098,0.403037,0.466478,-0.00427459,0.123592,0.315205,0.288695,0.464403,0.443668,0.184571,0.25283,0.464416,0.530596,0.418075,0.553133,0.632301,0.635073,0.438683,0.461024,0.565324,0.668518,0.66383,0.742593,0.907016,0.285701,0.356298,0.593522,0.351339,0.355634,0.447042,0.637393,0.765203,0.496358,0.678743,0.601708,0.477237,0.448726,0.863923,1.24476,1.7364,0.279504,0.527547,0.664246,0.668661,0.525017,0.605436,0.627354,0.596814,0.413808,0.776478,0.941943,0.90213,0.789197,1.00122,0.999208,1.13476,0.830801,0.962408,0.964772,1.37013,1.07071,0.999604,1.41039,1.50482,4.5,3.33333,2.125,1.72444,1.02778,0.692245,0.432292,0.237843,0.106875,0.0246914,0.195652,0.144928,0.0923913,0.0749758,0.044686,0.0300976,0.0187953,0.010341,0.00464674,0.00107354,0.617587,17.0021,17.0001,8.02918,8.02162,8.003,7.02965,6.31125,6.29764,22.4575,22.4542,20.8929,20.877,20.748,20.7319,20.7275,20.7265,3.51592,3.50366,3.467,3.30011,3.29159,2.99208,2.77757,2.75697,1.08106,1.0783,0.96843,0.949531,0.629298,0.414966,0.411837,-0.0231586,17.1027,17.0822,9.24733,9.0854,8.56933,8.3965,8.31595,7.93811,23.503,23.123,22.8279,22.5801,22.2091,22.0846,21.8042,21.67,5.33684,5.12025,5.06387,4.71784,4.30521,4.08724,4.03989,3.74717,4.10899,3.95441,3.37537,3.14782,3.02087,2.99794,2.60674,2.40213,2,1,1,0,0,0,0,8,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,4,2,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,8,1,3,0,0,0,0,1,0,0,0,2,0,0,0,0,0,2,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,5.04439,-0.740488,0.48,4.7168,"22212-55-1","BENZOYLPROP ETHYL","Benzoylprop-ethyl","ethyl N-benzoyl-N-(3,4-dichlorophenyl)alaninate","CCOC(=O)C(C)N(c1cc(Cl)c(Cl)cc1)C(=O)c1ccccc1",-4.263,31068,"ethyl 2-(N-benzoyl-34-dichloro-anilino)propanoate","2-(N-benzoyl-34-dichloroanilino)propanoic acid ethyl ester","ethyl 2-(<I>N</I>-benzoyl-34-dichloroanilino)propanoate","ethyl 2-(N-benzoyl-34-dichloroanilino)propanoate","ethyl 2-[(34-dichlorophenyl)-(phenylcarbonyl)amino]propanoate","2-(N-benzoyl-34-dichloro-anilino)propionic acid ethyl ester","InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H3H21-2H3","SLCGUGMPSUYJAY-UHFFFAOYSA-N","C18H17Cl2NO3",366.2,"CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2","https://pubchem.ncbi.nlm.nih.gov/compound/31068","Train"
"Row1955",0,0,0,1,1,0,0,0,0,0,0,7,2,8,0.4,1,6,24,19,0,0,0,0,14,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,265.313,6.98192,38,19,39,20,2,0,0,199.421,57.4076,1.51073,6,0.00163682,12.83,1.80952,1.96455,25,82.8254,79.8947,0.276002,24.2998,0.63947,37.349,0.982869,38.004,1.00011,47.568,1.25179,25.2895,0.665512,94,270,172,12,418,42.5,3141,5559,3039,9167,19.0534,110.625,759,4.4386,59.3346,38.726,627.133,27.9405,1303.5,19.363,3.53001,1212,5972,18.7806,111.758,3083,628.393,628.542,705.537,626.092,621.179,620.18,884.959,1.8096,2.11238,2.11219,2.00341,2.11589,2.12137,2.12381,2.27697,2.03474,4.04914,23.6406,95.6852,46.5,2.44737,13.8281,9.09656,8.13882,6.25253,4.93506,3.91418,0.727793,0.454828,0.301438,0.189471,0.120367,0.0832804,11.1276,6.31483,4.70834,3.2817,2.32878,1.49081,0.585664,0.315742,0.174383,0.0994455,0.0567994,0.0317193,13.8281,9.09656,8.13882,6.25253,4.93506,3.91418,0.947225,58.12,3.11204,130.511,44.3042,14.1558,6.2598,3.61037,4.6638,334,164,8.63158,1.33518,13.7618,57,435,63,0.572619,0.320593,0.169202,0.0963965,0.833333,2,0.44715,2.54979,3.21859,7.18079,550.378,5450.22,3.68188,4.21651,1.89682,4.65421,3.09584,1.98706,30.3162,0.266304,0.41121,0.743649,1.51073,57.4076,0.287871,3.7372,0.27841,2.80065,106.425,0.533667,2.44728,0.516128,4.52399,171.911,0.862052,0.723941,0.83372,4.55675,173.157,0.868296,0.691175,0.839759,4.68188,177.911,0.892139,0.566047,0.862818,4.68188,177.911,0.892139,0.566047,0.862818,2.38194,3.4012,68.2632,68.2806,77.2837,99.4933,68.0051,67.4218,67.3255,1.14286,1.13955,-0.570459,-4.99699,1.19607,1.30151,1.32852,135.384,135.422,155.138,203.984,134.814,133.542,133.323,0,44.7158,52.6431,0,0,0,0,0,0,0,0,44.7158,52.6431,0,0,0,0,0,0,0,27,33,41,47,43,45,45,44,44,55.25,83.875,129.063,119.125,136.125,158.5,184.313,209.25,470,1523.19,3.24082,11.8752,37.9797,19.0728,19.2769,0,18,0,0,0,0,0,0,35,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,47,107,253,588,1392,2426,19,40,0,148,10,646,23.9608,34.0199,33.9058,29.1481,31.1583,23.0112,19.3158,15.9645,24.3019,35.6944,39.7706,38.4342,37.327,32.7289,24.9927,18.7659,41.0956,72.9189,94.5737,93.515,92.8519,89.5241,70.5522,52.0272,30.0318,43.2907,47.0314,45.5948,44.1183,38.5521,29.5404,21.2485,0.601311,0.525277,0.540074,0.219617,0.233372,0.434316,0.464521,0.154634,0.3699,0.496466,0.614469,0.507506,0.771204,0.510797,0.493094,0.689947,0.611697,0.643508,0.744947,0.768535,0.774032,0.701651,0.639497,0.685679,0.840355,0.925029,0.956824,0.864841,1.01907,0.878062,0.944964,1.05971,0.0932866,0.0648196,0.0639342,0.116046,0.0686394,0.117776,0.129151,0.117636,0.460078,0.557135,0.401762,0.442488,0.586056,0.36193,0.493006,0.723915,0.695577,0.673594,0.553041,0.876233,0.696239,0.571135,0.767365,0.958548,0.963562,0.907699,0.890626,1.68356,1.49442,1.39439,1.21244,1.40444,4.5,2,1.16667,1.05722,0.556111,0.333968,0.230017,0.14614,0.115941,0.0330579,0.25,0.111111,0.0648148,0.0587346,0.0308951,0.0185538,0.0127787,0.00811891,0.00644119,0.00183655,0.563285,8.0291,8.01115,8.00583,8.00288,7.02001,6.31009,6.18099,6.15015,20.8911,20.7675,20.7384,20.7275,20.6939,20.6686,20.5817,20.5796,3.51583,3.48249,3.47243,3.4667,2.97317,2.77833,2.64532,2.618,1.03616,0.97306,0.908725,0.637798,0.623574,0.622382,0.411747,-0.0176712,9.22578,8.97267,8.71879,8.37099,8.25996,8.04372,7.3264,7.22474,23.146,22.5164,22.0971,21.8116,21.8042,21.4749,20.7605,20.6899,5.18046,5.11199,4.7704,4.48148,4.04454,3.85115,3.69474,3.59771,3.96573,3.34792,3.05851,2.91575,2.60674,2.19361,1.81869,1.66422,2,1,0,0,1,3,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,1,1,0,0,1,1,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,1,0,0,2,1,1,0,0,1,0,1,1,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.244247,0.3,0.938722,"22862-76-6","Anisomycin","Anisomycin","(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate","CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc(cc1)OC",-1.608,253602,"[(2R3S4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate","acetic acid [(2R3S4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-3-pyrrolidinyl] ester","[(2<I>R</I>3<I>S</I>4<I>S</I>)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate","[(2R3S4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate","[(2R3S4S)-2-[(4-methoxyphenyl)methyl]-4-oxidanyl-pyrrolidin-3-yl] ethanoate","acetic acid [(2R3S4S)-4-hydroxy-2-p-anisyl-pyrrolidin-3-yl] ester","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-612-1517H7-8H21-2H3/t12-13+14+/m1/s1","YKJYKKNCCRKFSL-RDBSUJKOSA-N","C14H19NO4",265.3,"CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O","https://pubchem.ncbi.nlm.nih.gov/compound/253602","Train"
"Row1956",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",0.106,31657,"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","Train"
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"Row1959",0,0,0,0,1,0,0,0,0,0,0,8,1,14,0.636364,2,6,27,24,0,0,0,0,15,1,4,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,345.402,7.50874,46,22,46,22,1,0,0,254.084,77.4414,1.68351,7,0.00141753,13.1177,1.63975,1.81531,30,100.158,96.9091,0.240951,29.4326,0.639838,44.7373,0.972549,45.2915,0.984598,57.08,1.24087,31.6081,0.687132,104,271.332,200,11,543.371,48.1667,4118,6215.49,3748,8179.59,21.3562,1316.57,1066,4.61472,73.7623,45.5654,995.832,0,1815.5,22.7827,3.65073,1534,7361,32.8005,175.894,2390,708.126,706.035,1019.99,857.939,840.068,850.934,1340.78,2.75057,2.19756,2.19974,1.91221,1.99943,2.01501,1.99411,2.36692,3.8743,5.21882,26.9321,121.603,48.7747,2.21703,16.7507,10.2707,9.67798,6.05155,5.66687,3.4031,0.761396,0.466849,0.322599,0.18338,0.131788,0.0773433,15.3706,9.92872,8.37661,5.10747,4.45814,1.91633,0.698663,0.451305,0.27922,0.154772,0.103678,0.0435529,16.2507,9.63934,8.61931,5.06874,4.54132,2.7894,1.35392,74.5371,3.15264,156.762,54.9881,19.3068,8.77796,6.50839,7.70337,336,176,8,1.18182,16.5455,66,680,64,0.568344,0.295225,0.175237,0.0846384,1,2,0.405403,2.43083,3.16793,7.65396,731.792,8159.12,4.0958,4.42936,2.11735,4.92433,3.00264,2.07881,57.4024,0.43151,0.652324,1.25836,1.68351,77.4414,0.304787,3.84005,0.296788,2.58527,118.923,0.468044,2.93829,0.455761,3.90175,179.48,0.706383,1.62181,0.687845,4.52847,208.309,0.819845,0.995096,0.79833,4.61542,212.309,0.835588,0.90814,0.813659,4.54488,209.064,0.822816,0.978686,0.801223,2.38122,1.79176,68.0556,67.8704,97.1316,128.328,81.5626,79.9078,80.8647,2.36786,2.37717,-0.459348,-4.0594,1.04331,1.22942,1.09034,135.144,134.805,194.722,261.396,162.082,158.586,160.639,0,0,69.4873,0,0,0,0,0,0,0,0,0,69.4873,0,0,0,0,0,0,0,30,33,43,44,45,41,39,27,23,62.75,103.875,145.313,159.125,181.969,195.563,162.375,183.656,408,1645.03,4.03194,13.9481,42.6871,22.1111,22.2544,0,12,0,0,0,0,0,0,20,12,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,52,115,278,630,1534,2653,22,44,0,164,0,722,38.6155,50.5529,52.19,60.2594,52.6464,49.01,35.8498,30.0058,28.6939,39.7521,45.0392,47.515,48.9262,50.277,50.5829,41.9024,47.2389,85.2525,102.311,105.081,106.429,102.96,124.021,121.991,38.7756,53.8393,63.1257,71.3349,74.9979,67.0517,62.8943,52.6864,0.301319,0.0415886,0.331073,0.33505,0.339338,0.207424,0.241321,0.156242,0.404291,0.41719,0.076839,0.220494,0.375826,0.638462,0.530048,0.675043,0.584688,0.478462,0.386062,0.391021,0.647998,0.819516,0.872054,0.672644,0.873548,0.734279,0.713185,0.742755,0.641986,0.648855,0.618448,0.74002,0.390485,0.670165,0.981201,0.858767,0.717858,0.450262,0.481202,0.386226,0.297697,0.469983,0.486609,0.904083,0.51037,0.59026,0.808367,1.6546,0.445981,0.549391,0.867107,1.22006,0.916523,1.00827,1.55179,2.07705,0.912481,2.18841,1.63682,2.08901,1.53949,1.66765,0.850344,1.83276,6.5,2.44445,2.25,1.14222,1.00694,0.52898,0.477431,0.15999,0.12,0,0.309524,0.116402,0.107143,0.0543915,0.0479497,0.0251895,0.0227348,0.00761857,0.00571429,0,0.696667,16.0425,14.9616,8.02898,8.00392,8.0036,8.00252,7.00896,6.30795,24.6406,24.2206,20.89,20.7481,20.7394,20.7335,20.7279,20.6901,3.51587,3.4873,3.46909,3.46707,2.96697,2.77547,2.72892,2.63231,0.968177,0.925343,0.914103,0.644448,0.627886,0.622633,0.412093,-0.0150038,17.115,14.2925,9.25689,8.73838,8.39401,8.35421,8.04955,7.89601,25.9894,23.2109,23.1262,22.1308,22.0668,22.0391,21.8375,21.6496,5.35107,5.09359,4.80391,4.28769,4.24275,4.18373,3.72002,3.66603,4.60948,4.00958,3.18475,2.80645,2.71055,2.68907,2.48703,2.23802,5,1,2,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,5,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,5,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.75489,-0.672152,0.272727,4.61095,"25311-71-1","ISOFENPHOS","Isofenphos","propan-2-yl 2-{[ethoxy(propan-2-ylamino)phosphorothioyl]oxy}benzoate","CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",-4.194,32872,"isopropyl 2-[ethoxy-(isopropylamino)phosphinothioyl]oxybenzoate","2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoic acid propan-2-yl ester","propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate","propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate","propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate","2-[ethoxy-(isopropylamino)thiophosphoryl]oxybenzoic acid isopropyl ester","InChI=1S/C15H24NO4PS/c1-6-18-21(2216-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H6H21-5H3(H1622)","HOQADATXFBOEGG-UHFFFAOYSA-N","C15H24NO4PS",345.4,"CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/32872","Train"
"Row1960",0,0,0,1,1,0,0,0,0,0,0,8,3,8,0.4,2,6,25,18,0,0,0,0,13,0,5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,286.351,7.73921,37,19,38,20,2,0,0,192.75,57.9758,1.56691,8,0.00245523,12.0191,1.67647,1.88247,29,81.019,72.7368,0.249448,24.092,0.651135,36.7255,0.992581,37.2632,1.00711,46.632,1.26032,27.5648,0.744996,102,288.444,234,16,644.005,43,2827,4882.44,2657,7534,18.5768,346.081,691,4.04094,62.2218,40.8014,550.968,24.5471,1082.5,20.4007,2.67793,1323,6470,17.836,97.1496,3440,485.792,485.922,626.762,530.065,518.328,525.467,782.857,2.02311,2.70162,2.70138,2.42816,2.57949,2.60395,2.58138,3.07737,5.32807,4.299,28.885,78.462,47.9074,2.52144,14.2591,8.73733,9.3531,6.23532,5.37542,4.25736,0.750481,0.436866,0.301713,0.168522,0.107508,0.070956,12.2825,7.87689,6.64715,3.52931,2.57861,1.71197,0.646447,0.393844,0.214424,0.0953867,0.0515722,0.0285329,14.0925,8.11948,8.43151,5.93497,5.02494,4.0224,1.18153,65.1783,2.91298,139.653,45.101,14.3464,4.79882,2.92526,3.62346,291,145,7.63158,1.36288,13.3019,52,394,55,0.60495,0.316611,0.173205,0.0992767,1,2,0.44715,2.37899,3.04249,7.19788,520.266,4973.74,3.68188,4.21456,2.16847,4.68918,2.88166,1.99397,30.2061,0.306014,0.458118,0.902015,1.56691,57.9758,0.300783,3.64254,0.288764,2.52504,93.4265,0.484703,2.68441,0.465337,3.96515,146.711,0.761146,1.2443,0.730733,4.31703,159.73,0.828692,0.89242,0.795581,4.37109,161.73,0.839068,0.838366,0.805543,4.37109,161.73,0.839068,0.838366,0.805543,2.52728,3.3673,53.2809,53.2957,69.3067,87.6064,58.3228,56.9784,57.8186,1.875,1.87176,-0.53655,-6.17545,1.30523,1.50206,1.40398,105.612,105.646,139.15,183.013,115.34,112.455,114.233,0,32.9043,36.0632,0,0,0,0,0,0,0,0,32.9043,36.0632,0,0,65.3903,0,0,0,0,31,37,50,60,62,74,72,59,47,66.25,117.375,190.938,234.75,347.156,403.5,338.625,284.625,556,2261.34,4.06716,19.2286,37.6021,19.0592,19.3112,0,0,0,0,0,0,0,0,41,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,51,119,304,731,1865,3109,19,40,0,164,10,790,32.508,41.8086,41.0671,37.7362,34.025,29.2338,26.1419,12.9927,24.6375,36.5761,41.5586,41.7611,38.6068,33.1036,26.0289,17.4945,40.4407,75.4002,90.065,99.1829,90.2315,89.7452,73.5728,61.2016,34.4922,47.7984,53.9891,55.3039,49.3887,44.5218,33.449,18.6676,0.0617475,0.248393,0.288898,0.272366,0.220152,0.256734,-0.0375068,0.268657,0.180181,0.331622,0.268778,0.457071,0.670534,0.231848,0.847178,0.244713,0.442156,0.46224,0.469072,0.68778,0.781986,0.653124,0.711992,0.24282,0.884651,0.582627,0.601376,0.600244,0.666946,1.01026,0.859564,1.13665,0.751794,0.218407,0.401663,0.466836,0.556634,1.13807,0.248182,0.86285,0.485849,0.636893,0.813939,0.66818,0.738224,0.604348,1.25402,1.18257,0.74601,0.820448,1.09654,1.02534,1.04621,1.36015,1.36695,1.38705,3.09195,0.486565,0.946266,1.07903,1.30507,3.51227,1.19318,2.35114,7,2.88889,2.54861,1.31611,0.6775,0.609796,0.257015,0.0740741,0.06,0,0.388889,0.160494,0.14159,0.0731173,0.0376389,0.0338775,0.0142786,0.00411523,0.00333333,0,0.857333,16.0135,8.01645,8.00403,8.00392,7.999,7.98945,6.31239,6.20742,24.4422,20.895,20.7886,20.7283,20.7062,20.6901,20.5809,20.5785,3.5723,3.49125,3.4691,3.46843,3.459,2.77903,2.67624,2.62374,1.05962,0.966854,0.874423,0.64634,0.643757,0.600841,0.459,0.433807,16.6716,9.24779,8.77242,8.52315,8,7.95435,7.7391,7.49852,25.131,23.2299,22.5186,21.876,21.6821,21.6221,20.8002,20.5795,5.56014,5.33924,4.78448,4.35048,4.17946,3.7102,3.51719,3.46,5.08806,4.06547,3.26941,2.81128,2.59537,2.28149,1.85347,1.39174,4,1,0,0,0,1,1,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,2,0,1,0,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.64386,-0.672495,0.3,0.451246,"26225-79-6","ETHOFUMESATE","Ethofumesate","2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate","CCOC1Oc2ccc(cc2C1(C)C)OS(C)(=O)=O",-3.416,33360,"(2-ethoxy-33-dimethyl-2H-benzofuran-5-yl) methanesulfonate","methanesulfonic acid (2-ethoxy-33-dimethyl-2H-benzofuran-5-yl) ester","(2-ethoxy-33-dimethyl-2<I>H</I>-1-benzofuran-5-yl) methanesulfonate","(2-ethoxy-33-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate","(2-ethoxy-33-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate","methanesulfonic acid (2-ethoxy-33-dimethyl-coumaran-5-yl) ester","InChI=1S/C13H18O5S/c1-5-16-12-13(23)10-8-9(18-19(414)15)6-7-11(10)17-12/h6-812H5H21-4H3","IRCMYGHHKLLGHV-UHFFFAOYSA-N","C13H18O5S",286.35,"CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/33360","Train"
"Row1961",0,0,0,1,1,0,0,0,0,0,0,7,3,4,0.266667,1,6,19,2,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,271.916,16.9948,16,14,17,15,2,0,4,64,28,1.75,7,0.0106917,9.07658,1.68,1.91234,25,50.2919,36.8571,0.229457,14.4965,0.906029,17.4196,1.08873,17.2955,1.08097,20.112,1.257,20.5771,1.28607,76,190.42,172,13,338.612,31.3333,1105,1793.75,1012,2363.98,13.3213,62.7057,258,2.83516,41.35,29.3143,189.112,11.3328,282.5,14.6571,1.09722,664,2918,7.77352,38.6341,1538,168.189,167.498,207.403,190.694,187.381,193.908,203.477,2.22635,4.0258,4.02938,3.74243,3.89722,3.92064,3.87951,4.17673,1.71849,4.55574,12.4009,48.4392,29.0494,2.07496,10.4557,6.53658,6.23231,5.8773,4.48184,3.12427,0.746833,0.435772,0.27097,0.1781,0.106711,0.0664739,9.55918,5.06826,4.19747,3.75725,2.25887,1.30343,0.682798,0.337884,0.182499,0.113856,0.0537827,0.0277325,9.12233,5.76678,5.34342,4.66582,3.64185,2.47985,1.01365,53.4068,2.40492,94.4744,23.6515,10.5156,3.53875,1.45455,2.658,137,67,4.78571,0.561224,5.71429,28,124,19,0.615051,0.399158,0.203321,0.0971876,0.5,2,0.543908,1.43156,2.29403,6.36294,208.757,1641.64,3.80735,3.7862,1.49261,4.14873,2.32929,1.83864,21.0209,0.449806,0.623938,1.51059,1.75,28,0.4375,2.25,0.398423,2.14678,34.3485,0.536696,1.85322,0.488758,3.125,50,0.78125,0.875,0.711469,3.5,56,0.875,0.5,0.796846,3.75,60,0.9375,0.25,0.853763,3.875,62,0.96875,0.125,0.882222,2.50498,3.3673,24.5278,24.4243,30.711,30.5809,28.0428,27.5132,28.5677,3.08824,3.14337,-0.122557,-0.00109553,1.28959,1.56006,1.03786,45.9674,45.7052,61.5446,61.9856,54.796,53.4663,56.0974,0,19.7774,24.5206,0,0,0,0,0,0,0,0,19.7774,24.5206,0,0,40.7925,0,0,0,0,23,33,42,47,46,38,30,17,4,72.25,123.375,195.563,233.25,225.563,192.938,128.25,30.375,309,1273.06,4.11994,10.8703,27.8001,14.073,14.4676,0,0,0,0,0,0,0,0,0,0,0,0,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,15,38,94,236,589,1478,2464,14,30,0,122,10,600,23.9706,40.7822,69.8173,61.2159,32.8333,4.42715,0,0,15.2113,23.7122,27.1628,20.9823,9.4436,1.54709,0,0,19.3846,33.1534,38.185,36.179,20.0989,4.34401,0,0,27.1342,43.9807,58.8485,43.939,18.9938,2.51929,0,0,0.0450206,0.0852836,0.307062,-0.13972,-0.85576,-2.40787,0,0,0.0549517,-0.132206,0.0391878,0.100599,0.283835,0.227298,0,0,0.0182993,0.279745,0.231931,0.302992,0.0762987,-0.545289,0,0,-0.10032,-0.187513,0.114306,0.0113176,0.141482,-0.16621,0,0,0.723021,0.938896,1.06251,1.38237,1.53807,1.83406,0,0,0.919013,0.644849,0.906476,0.889333,1.06465,1.16881,0,0,0.921655,1.1101,1.1342,1.08533,0.719503,0.0114541,0,0,0.510907,0.599394,0.761918,1.58522,2.92882,5.16192,0,0,3,2.66667,1.75,1.39167,0.278056,0,0,0,0,0,0.230769,0.205128,0.134615,0.107051,0.0213889,0,0,0,0,0,0.698953,17.0042,17.0001,17.0001,17.0001,8.02876,8.003,6.31415,6.17032,22.4601,22.455,22.4544,22.4539,20.8912,20.7495,20.7348,20.6054,3.51555,3.46699,3.30497,3.29556,3.29243,3.29025,2.7693,2.62871,1.52403,1.42274,1.24192,1.21334,1.10332,1.02612,0.630172,0.412111,17.1101,17.0976,17.0852,17.0768,9.27994,8.40913,8.24646,7.28741,23.7054,23.1336,22.9594,22.7008,22.4609,21.5461,21.4335,20.7746,5.4722,4.95909,4.49414,4.16339,3.90402,3.6142,3.43162,2.77942,4.31549,3.50688,3.42568,2.81179,2.64254,2.33772,1.91532,1.59484,0,0,0,0,1,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.24793,-0.55687,0.4,4.03661,"27355-22-2","TETRACHLOROPHTHALIDE","Fthalide","4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one","O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl",-5.037,33791,"4567-tetrachloro-3H-isobenzofuran-1-one","4567-tetrachloro-3H-isobenzofuran-1-one","4567-tetrachloro-3<I>H</I>-2-benzofuran-1-one","4567-tetrachloro-3H-2-benzofuran-1-one","4567-tetrakis(chloranyl)-3H-2-benzofuran-1-one","4567-tetrachlorophthalide","InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2","NMWKWBPNKPGATC-UHFFFAOYSA-N","C8H2Cl4O2",271.9,"C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1","https://pubchem.ncbi.nlm.nih.gov/compound/33791","Train"
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"Row1989",0,0,0,1,2,0,0,0,0,0,0,17,3,10,0.37037,0,17,35.5,24,0,0,0,0,20,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,338.435,6.90683,49,25,51,27,3,0,0,275.121,71.8882,1.46711,8,0.000144676,17.682,1.88679,2.02847,36,120.58,126.8,0.248339,32.1448,0.656016,47.2745,0.964786,48.1822,0.98331,60.432,1.23331,34.1391,0.696716,130,331,250,18,555,53.5,6786,10822,6966,17205,24.2689,288.948,1585,5.28333,90.3394,55.4391,1283.67,85.8099,3171.5,27.7195,4.03971,2293,12059,27.5428,214.116,6975,1215.81,1216.14,1390.96,1209.07,1200.76,1194.95,1769.81,1.53341,1.90573,1.90557,1.80973,1.91084,1.9124,1.91905,2.01912,2.11759,4.67674,18.8595,95.2698,54.75,2.19,17.8636,11.9485,11.2777,8.82699,6.7184,5.13234,0.714544,0.442537,0.296781,0.187808,0.117867,0.0766021,14.6637,8.23066,7.00977,4.00117,2.46314,1.59809,0.586548,0.304839,0.184468,0.0851312,0.0432129,0.0238521,17.8636,11.9485,11.2777,8.82699,6.7184,5.13234,0.914518,74.6139,3.6622,202.051,48.4809,17.346,7.18177,4.13683,4.983,518,245,9.8,1.696,21.088,91,895,92,0.587238,0.330409,0.166224,0.0877013,1,2,0.371508,2.65288,3.44446,7.9861,1033.34,12658,3.69947,4.61604,1.51534,5.46803,3.20141,2.12765,37.11,0.199852,0.312013,0.552348,1.46711,71.8882,0.261297,4.1476,0.248881,2.5602,125.45,0.455981,3.05451,0.434314,3.97046,194.552,0.707153,1.64425,0.67355,4.29371,210.392,0.764725,1.321,0.728387,4.52728,221.837,0.806324,1.08743,0.76801,4.60891,225.837,0.820863,1.0058,0.781858,2.39892,5.19296,100.769,100.794,114.604,144.774,100.239,99.594,99.1356,0.928571,0.925946,-0.527165,-3.18789,1.00099,1.04324,1.12843,200.609,200.662,229.735,292.736,199.477,198.145,197.143,0,63.4304,155.75,0,0,0,0,0,0,0,0,63.4304,155.75,0,0,0,0,0,0,0,38,47,57,67,68,72,76,80,82,105.375,176.563,268.875,316.688,465.75,646.313,877.078,1169.44,887,12691.4,14.3082,133.1,50.5558,25.0617,25.2301,0,19,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,65,150,360,845,2029,3501,25,54,0,206,10,936,31.2426,45.2414,47.1917,45.894,46.1181,41.9866,29.3326,21.0995,32.7645,49.1191,57.2636,56.8153,55.9506,56.1431,46.6645,32.8408,52.5351,90.2356,120.664,147.352,130.556,126.988,116.909,87.6012,45.6767,66.4767,73.4245,72.972,75.2731,75.8079,61.494,42.7445,0.480487,0.628628,0.499086,0.283088,0.296437,0.252877,0.246189,0.0926161,0.258608,0.757715,0.604251,0.532221,0.437671,0.683011,0.634763,0.24669,0.55842,0.855005,0.68283,0.586567,0.67736,0.849642,0.837249,0.582524,0.879015,0.963274,1.02295,1.01425,0.949233,0.984647,0.934464,0.879673,0.0677848,0.0575143,0.0594866,0.061172,0.079618,0.0688691,0.0851409,0.103911,0.414069,0.260331,0.374014,0.51017,0.601973,0.705143,0.43232,0.486921,0.762289,0.433331,0.482814,0.587546,1.08047,1.16737,0.843771,1.07577,1.0632,0.64778,0.737051,1.32513,1.43701,1.47793,1.45095,1.77033,5.5,3.11111,1.34028,1.33333,1.06583,0.59941,0.262188,0.276384,0.179684,0.114482,0.229167,0.12963,0.0558449,0.0555556,0.0444097,0.0249754,0.0109245,0.011516,0.00748682,0.00477009,0.574279,8.01058,8.00561,7.1796,7.03603,6.88065,6.33179,6.28415,6.22096,20.9121,20.8644,20.8027,20.7609,20.7275,20.7275,20.697,20.6665,3.48155,3.4717,3.13917,2.98918,2.85075,2.80101,2.75336,2.68885,1.06097,1.007,0.852833,0.636485,0.622717,0.130838,-0.0335321,-0.167441,9.30711,8.95291,8.66632,8.558,8.18964,7.81328,7.76136,7.43416,23.2882,22.9279,22.6933,22.1594,21.8042,21.8042,21.6742,21.5165,5.39087,5.2107,4.95011,4.75563,4.3963,3.9957,3.80026,3.69474,4.1031,3.76575,3.36288,3.12696,3.02862,2.60674,2.60674,2.48897,3,0,2,1,0,0,0,11,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,3,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,2,1,0,0,0,0,0,0,3,2,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.14975,-0.352843,0.62963,2.58114,"55179-31-2","BITERTANOL","Bitertanol","1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol","CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)[n]1c[n]c[n]1",-4.829,91656,"33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)butan-2-ol","33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)-2-butanol","33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)butan-2-ol","33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)butan-2-ol","33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)butan-2-ol","33-dimethyl-1-(4-phenylphenoxy)-1-(124-triazol-1-yl)butan-2-ol","InChI=1S/C20H23N3O2/c1-20(23)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-1418-1924H1-3H3","VGPIBGGRCVEHQZ-UHFFFAOYSA-N","C20H23N3O2",337.4,"CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O","https://pubchem.ncbi.nlm.nih.gov/compound/91656","Train"
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"Row2000",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",-3.944,51369,"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"
"Row2001",0,0,0,0,2,0,0,0,0,0,0,16,2,11,0.407407,4,12,37,15,0,0,0,0,14,5,6,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.371,9.30172,41,26,42,27,2,0,0,219.66,80.6339,1.96668,9,0.000236255,16.7012,1.72376,1.90095,40,127.044,134.846,0.242521,28.5415,0.696133,42.0784,1.0263,43.2348,1.05451,52.72,1.28585,29.2115,0.712475,130,474.444,260,16,861.132,60.5,7128,14113.1,6959,26437.7,24.9767,1803.01,1753,5.39385,94.9239,57.0836,1561.33,51.1818,3544.5,28.5418,4.9764,2667,15582,32.4879,225.983,6087,1135.83,1136.13,1593.33,1316.68,1295.85,1301.97,1556,1.9358,2.03847,2.03823,1.76985,1.93648,1.95269,1.94253,2.29442,6.45195,5.55463,51.5638,136.946,74.9907,2.88426,19.3196,12.2624,11.4265,8.52372,7.23944,5.13594,0.743063,0.454163,0.300697,0.185298,0.122702,0.0790145,14.8253,8.52673,6.39112,4.3327,2.99178,1.83829,0.570203,0.315805,0.168187,0.0941892,0.0507081,0.0282814,19.153,11.715,10.572,7.77814,6.42186,4.50825,0.947414,88.1848,3.57532,207.225,60.6626,19.5955,8.10106,4.89925,6.10556,542,267,10.2692,1.5,21.3728,97,984,92,0.580815,0.335552,0.18338,0.0954635,0.857143,2,0.361572,2.70527,3.48182,8.10903,1131.59,14215.1,4.31582,4.6749,2.08283,5.6494,3.31173,2.14865,54.9267,0.280361,0.437293,0.776109,1.96668,80.6339,0.367086,3.39087,0.345005,2.93641,120.393,0.548087,2.42115,0.515119,4.47305,183.395,0.834905,0.884504,0.784685,4.66817,191.395,0.871325,0.689382,0.818914,4.76573,195.395,0.889535,0.591821,0.836029,4.68658,192.15,0.874762,0.67097,0.822144,2.4228,3.58352,91.0869,91.1119,126.828,128.508,104.497,102.873,103.279,2.83929,2.83337,-1.13884,-9.6254,2.36987,2.57317,2.61803,180.556,180.612,254.796,267.186,206.966,203.506,204.339,0,0,159.726,0,0,0,0,0,0,0,0,0,159.726,0,0,0,0,0,0,0,38,46,59,65,61,55,53,52,54,108.5,189.25,283.25,294.375,321.094,318.375,383.156,420.469,770,7516.77,9.76203,76.073,51.4287,26.0716,26.2177,18,158,20,0,0,0,0,0,86,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,65,149,363,846,2066,3542,26,54,0,206,0,942,40.6685,53.9961,59.3333,65.2196,55.6391,46.0044,40.5208,35.2411,27.9998,38.3773,43.4998,44.4766,42.1919,37.6622,32.6917,27.8283,46.8292,78.5628,83.7918,97.5003,99.7083,91.4483,88.9245,65.9255,45.7333,61.9793,69.8116,64.6874,57.868,53.5212,45.1856,39.5821,-0.23487,0.562317,-0.072748,0.149765,-0.257616,0.164407,-0.168118,-0.0353547,0.121622,0.112976,0.0771753,0.257901,0.493707,0.420382,0.215979,0.222429,0.364564,0.34982,0.361124,0.362456,0.598718,0.415809,0.345318,0.335019,0.73736,0.580755,0.649405,0.752039,0.719781,0.634515,0.799265,0.604549,0.881629,0.599303,0.868121,0.627223,0.565872,0.554749,0.694826,0.268777,0.536097,0.465473,0.70972,0.752608,0.593843,0.838434,0.671363,0.974281,0.699471,0.740537,0.994531,0.911457,0.79496,0.933864,0.807759,1.14353,2.72185,0.814262,2.1899,1.48778,1.94887,1.18555,2.23586,1.21122,7.5,3.11111,3.0625,1.65333,1.21528,0.549388,0.402778,0.246914,0.16125,0.152944,0.3,0.124444,0.1225,0.0661333,0.0486111,0.0219755,0.0161111,0.00987654,0.00645,0.00611774,0.72222,16.0131,8.02984,8.02179,8.01097,8.00373,7.999,7.98974,7.09025,24.4418,20.889,20.7479,20.7268,20.6945,20.5979,20.5899,20.5863,3.56251,3.51623,3.50392,3.48269,3.4684,3.459,3.08688,2.99153,0.434424,0.416251,0.411954,-0.00102985,-0.0119236,-0.0160389,-0.0235811,-0.0622988,16.6627,9.29993,9.22046,9.01153,8.62882,8.43609,8.25293,8.07549,25.1769,23.052,22.0981,21.9772,21.7352,21.4386,21.2429,20.9953,5.5999,5.40166,5.14926,4.882,4.69532,4.52487,4.20235,3.92003,5.14732,3.86956,3.49724,3.14791,2.93735,2.63987,2.54372,2.38962,3,0,0,0,0,0,0,4,5,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,6,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,2,3,0,0,0,0,0,1,0,2,0,1,0,0,0,0,4,1,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5.20945,-0.532296,0.444444,-1.3274,"74223-64-6","METSULFURON-METHYL","Metsulfuron-methyl","methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate","Cc1[n]c(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)[n]c([n]1)OC",-1.604,52999,"methyl 2-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]benzoate","2-[[[(4-methoxy-6-methyl-135-triazin-2-yl)amino]-oxomethyl]sulfamoyl]benzoic acid methyl ester","methyl 2-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]benzoate","methyl 2-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]benzoate","methyl 2-[(4-methoxy-6-methyl-135-triazin-2-yl)carbamoylsulfamoyl]benzoate","2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid methyl ester","InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(2223)10-7-5-4-6-9(10)11(20)24-2/h4-7H1-3H3(H2151617181921)","RSMUVYRMZCOLBH-UHFFFAOYSA-N","C14H15N5O6S",381.37,"CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/52999","Train"
"Row2002",0,0,0,0,1,0,0,0,0,0,0,10,1,8,0.444444,4,6,25,12,0,0,0,0,11,0,6,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,272.28,9.07599,30,18,30,18,1,0,0,147.207,50.6236,1.68745,6,0.00491046,10.6328,1.62406,1.80527,22,76.468,71.4444,0.272048,20.6965,0.689883,30.7098,1.02366,31.3117,1.04372,38.592,1.2864,24.2265,0.80755,86,322.444,158,10,575.005,42,2514,5184.44,2272,9123,18.0257,448.616,643,4.20261,54.0905,35.296,590.167,0,1027,17.648,3.62632,951,4284,23.636,113.28,1478,432.802,432.956,580.104,482.748,470.32,478.558,791.201,2.48576,2.52718,2.52693,2.24201,2.40445,2.42972,2.40708,2.96667,5.1758,4.6394,37.9917,419.783,55.4907,3.08282,13.7591,8.29351,8.41456,4.82261,3.75838,3.08247,0.764397,0.460751,0.336582,0.192904,0.125279,0.0880707,10.6907,6.97742,5.65241,2.31076,1.43855,0.963443,0.59393,0.387634,0.226096,0.0924304,0.0479515,0.027527,13.5925,7.67566,7.47767,4.52449,3.53815,2.81912,1.1629,62.9083,2.86482,114.623,41.5489,14.3859,5.78002,5.02568,4.6195,251,131,7.27778,1.19753,12.4444,49,404,42,0.584987,0.274811,0.141399,0.0867857,0.8,2,0.463325,2.26078,3.05752,7.04511,467.8,4530.01,3.30272,4.14056,2.07818,4.94353,2.88056,1.96516,41.5636,0.419225,0.637266,1.20325,1.68745,50.6236,0.343895,3.21944,0.323922,2.53957,76.1872,0.517552,2.36732,0.487493,4.05656,121.697,0.826708,0.850326,0.778693,4.3899,131.697,0.894639,0.516992,0.842679,4.45656,133.697,0.908226,0.450326,0.855476,4.45656,133.697,0.908226,0.450326,0.855476,2.33083,1.79176,49.4911,49.5089,66.938,91.6756,55.6083,54.1176,55.1538,2.125,2.12103,-0.654971,-8.655,1.56395,1.78819,1.6897,97.7637,97.8037,134.531,192.515,109.653,106.447,108.618,0,0,53.773,0,0,0,0,0,0,0,0,0,53.773,0,0,0,0,0,0,0,25,25,30,35,30,27,22,19,12,54.75,87.875,139.313,133.875,151.594,147,141.469,159.469,278,1346.84,4.84476,12.0517,34.8578,18.1208,18.2826,0,0,0,0,0,0,0,0,68,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,43,93,222,493,1172,2059,18,36,0,136,0,594,29.4501,35.5154,31.8028,32.8319,32.7285,29.7955,22.7472,15.931,20.5805,27.8545,28.6295,25.9636,26.2219,24.9329,20.647,15.1369,32.7985,56.4694,67.8682,58.1277,54.0564,59.2033,54.9982,42.1415,32.1141,39.0897,36.6294,34.3065,35.113,35.118,29.2375,19.1751,0.0124602,0.0895044,0.183453,0.0392706,0.177854,0.192507,0.301945,-0.235522,0.121424,0.383092,0.117933,0.200486,0.389977,0.438597,0.800794,0.292338,0.505627,0.406545,0.298927,0.428092,0.555443,0.595955,0.736734,0.650965,0.802359,0.552978,0.440769,0.554224,0.545529,0.776355,0.706627,0.963883,0.981547,0.193779,0.343124,0.517894,0.59826,0.90322,0.902227,1.10042,0.474921,0.913556,0.644396,0.61335,0.779964,0.95189,0.870093,0.903039,0.850722,0.96805,0.756013,0.847051,1.06813,1.28894,0.888835,1.61685,2.79585,0.718951,0.669928,1.36888,1.11961,1.94906,1.5082,3.44286,5.5,2,1.25,0.982222,0.659722,0.466939,0.206597,0.209373,0,0,0.323529,0.117647,0.0735294,0.0577778,0.0388072,0.027467,0.0121528,0.012316,0,0,0.663227,16.0132,8.0313,8.02647,8.00316,8.00286,7.999,7.98978,6.30775,24.4438,20.8898,20.7481,20.7279,20.6941,20.5864,20.5793,20.5751,3.56204,3.51783,3.51265,3.46729,3.46681,3.459,2.77535,2.6614,1.05933,1.03651,0.638821,0.630626,0.459,0.434112,0.412522,0.411242,16.6512,9.29747,9.15852,8.58245,8.26027,8.06448,8,7.57331,25.2423,23.1432,22.1046,21.8823,21.7711,20.9541,20.638,20.2349,5.45957,5.31034,4.97901,4.70931,4.03232,3.89209,3.66075,3.46,5.10195,4.02308,3.14494,3.13221,2.65351,2.35618,1.58265,1.43899,2,1,0,0,0,0,0,4,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,4,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4.64386,-0.59989,0.333333,0.574124,"76432-35-4","BENZOIC ACID, 2-(ACETYLOXY)-, (METHYLSULFONYL)ME","Benzoic acid, 2-(acetyloxy)-, (methylsulfonyl)methyl ester","methylsulfonylmethyl 2-acetyloxybenzoate","CC(=O)Oc1ccccc1C(=O)OCS(C)(=O)=O",-3.394,94678,"methylsulfonylmethyl 2-acetoxybenzoate","2-acetyloxybenzoic acid methylsulfonylmethyl ester","methylsulfonylmethyl 2-acetyloxybenzoate","methylsulfonylmethyl 2-acetyloxybenzoate","methylsulfonylmethyl 2-acetyloxybenzoate","2-acetoxybenzoic acid mesylmethyl ester","InChI=1S/C11H12O6S/c1-8(12)17-10-6-4-3-5-9(10)11(13)16-7-18(214)15/h3-6H7H21-2H3","PTLSEGBRIAKFIJ-UHFFFAOYSA-N","C11H12O6S",272.28,"CC(=O)OC1=CC=CC=C1C(=O)OCS(=O)(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/94678","Train"
"Row2003",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",-3.534,54960,"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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"Row185",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,12,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,88.1514,4.8973,18,6,17,5,0,0,0,75.0586,20.4295,1.13497,2,0.353553,2.07944,1.26316,1.41421,3,13.2639,9.33333,0.365148,9.93544,0.551969,17.0706,0.948366,17.166,0.953666,22.072,1.22622,9.97744,0.554302,24,48,38,3,78,13,106,170,57,117,5.30795,8.544,28,1.86667,9.5,7.83333,28,-4.43415,22,3.91667,1.37213,28,44,7.83333,15,28,26.875,26.8783,28.5329,26.8358,26.7124,26.7143,32.866,3.16849,4.1639,4.16363,4.01766,4.16708,4.177,4.17685,4.42897,1.70833,2.82639,5.65278,3.93038,14.75,2.45833,5.20711,2.56066,2.91421,1.06066,0,0,0.867851,0.512132,0.416316,0.353553,0,0,4.65432,2.28427,2.16599,0.865221,0,0,0.77572,0.456853,0.309427,0.288407,0,0,5.20711,2.56066,2.91421,1.06066,0,0,1.37056,15.864,1.43021,17.6388,10.7549,5.96104,1.60636,5.29876,1.59593,24,16,2.66667,0.444444,1.55556,6,20,6,0.591667,0.2,0,0,0.5,2,0.861654,0.918296,1.50582,3.7979,22.5873,106.341,1.79248,2.55401,1.25163,2.32193,1.64678,1.166,11.1233,1.20253,1.40951,5.18377,1.13497,20.4295,0.27218,3.03495,0.277671,1.79167,32.25,0.429664,2.37826,0.438332,2.36274,42.5293,0.566615,1.80718,0.578046,2.6416,47.5489,0.63349,1.52832,0.64627,2.82189,50.794,0.676724,1.34804,0.690376,2.82189,50.794,0.676724,1.34804,0.690376,2.07431,0.000000000000000666134,9.29494,9.29602,9.8518,11.3907,9.28208,9.24175,9.24236,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,18.3399,18.3428,19.822,23.8628,18.3054,18.1974,18.199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,3,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,21,21,1,0,10.466,6.76004,6.76004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,12,22,51,95,219,410,6,10,0,38,0,160,6.36697,9.24145,6.11487,1.63059,0.1479,0,0,0,8.83512,12.3055,13.2061,8.91405,2.59783,0,0,0,16.9983,30.042,39.7041,41.4527,18.3675,0,0,0,8.84106,12.2672,13.2061,9.21207,2.76383,0,0,0,0.9927,0.762471,0.8584,0,0,0,0,0,0.225902,0.845205,1.3485,0,0,0,0,0,0.535479,0.853554,1.23513,0,0,0,0,0,0.791144,1.04213,1.11407,0,0,0,0,0,0.13867,0.0575803,0.0190799,0,0,0,0,0,0.565271,0.527259,0.323137,0,0,0,0,0,1.26695,0.587823,0.208233,0,0,0,0,0,0.24072,0.515829,0.4012,0,0,0,0,0,3,0.666667,0,0,0,0,0,0,0,0,0.6,0.133333,0,0,0,0,0,0,0,0,0.733333,8.0061,6.19564,6.08476,5.999,5.91272,5.80178,0,0,20.7789,20.6649,20.5785,20.4928,20.3845,14.7081,0,0,3.47258,2.66207,2.55423,2.469,2.38235,2.26978,0,0,1.27167,1.15092,1.063,0.980024,0.888165,0.630218,0,0,8.67195,7.37784,6.70135,6,5.2101,4.03877,0,0,22.4837,21.3556,20.5795,19.8289,18.83,14.53,0,0,4.71432,3.46669,3.02162,2.47,1.66788,0.469486,0,0,3.10191,1.88078,1.064,1.06115,0.803872,0.194589,0,0,3,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,3,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0290547,0,1.2094,"75-85-4","2-METHYL-2-BUTANOL","2-Methyl-2-butanol","2-methylbutan-2-ol","CCC(C)(C)O",0.096,6405,"2-methylbutan-2-ol","2-methyl-2-butanol","2-methylbutan-2-ol","2-methylbutan-2-ol","2-methylbutan-2-ol","2-methylbutan-2-ol","InChI=1S/C5H12O/c1-4-5(23)6/h6H4H21-3H3","MSXVEPNJUHWQHW-UHFFFAOYSA-N","C5H12O",88.15,"CCC(C)(C)O","https://pubchem.ncbi.nlm.nih.gov/compound/6405","Validation"
"Row191",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,163.388,20.4235,8,7,7,6,0,0,3,24,15.2451,1.90564,3,0.288675,2.48491,1.25373,1.42616,6,17.2496,12,0.329914,7.05389,0.881736,9.41569,1.17696,9.18623,1.14828,10.416,1.302,10.2453,1.28066,30,94.8148,48,4,107.959,17,156,347.148,90,316.63,6.36704,15.0997,42,2,12.5,10,42,-5.62353,34.5,5,1.43459,42,69,10,21,42,26.3235,26.0959,39.4759,33.7451,32.6363,34.7903,40.482,3.5412,4.96772,4.97755,4.24237,4.61703,4.67766,4.56586,5.45117,2.2055,3.14352,11.0324,26.8617,19.9537,2.85053,6.07735,2.94338,3.52073,1.73205,0,0,0.868193,0.490563,0.391192,0.288675,0,0,5.25714,2.37857,3.08414,0.727502,0,0,0.75102,0.396428,0.342683,0.12125,0,0,5.07735,2.44338,2.39872,1.1547,0,0,1.18929,27.065,1.50909,24.0292,12.8966,7.49351,2.17433,3.10951,2.32762,29,19,2.71429,0.408163,2,8,28,6,0.630952,0.285714,0,0,0.5,2,0.802101,0.863121,1.55666,4.28448,32.6898,179.948,1.84237,2.77979,1.37878,2.68246,1.71992,1.32463,14.3821,1.15855,1.41474,4.65633,1.90564,15.2451,0.635213,1.09436,0.635213,2.40564,19.2451,0.80188,0.594361,0.80188,2.40564,19.2451,0.80188,0.594361,0.80188,2.40564,19.2451,0.80188,0.594361,0.80188,2.40564,19.2451,0.80188,0.594361,0.80188,2.40564,19.2451,0.80188,0.594361,0.80188,2.17533,0.00000000000000188738,7.76566,7.70109,11.6566,12.2035,9.93482,9.60351,10.2476,2.44118,2.48217,-0.151128,-1.24059,1.09656,1.31311,0.921252,13.0901,12.92,23.4644,25.6476,18.7731,17.8939,19.5739,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,28,34,1.21429,0.0676529,12.2931,7.68883,7.68883,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,15,30,69,144,324,595,7,12,0,48,0,216,12.6309,39.5142,23.7861,0.743125,0,0,0,0,5.95358,9.13474,5.28159,1.15103,0,0,0,0,9.09549,14.9732,13.4064,3.72575,0,0,0,0,9.42464,24.4772,7.41496,2.36797,0,0,0,0,-0.252431,0.734622,-1.29758,0,0,0,0,0,-0.252412,-0.0587861,0.36302,0,0,0,0,0,0.476262,0.621199,0.0590497,0,0,0,0,0,-0.332665,0.347081,-0.485419,0,0,0,0,0,1.15869,0.772916,1.4794,0,0,0,0,0,0.291507,0.411844,1.12362,0,0,0,0,0,0.930645,0.859668,1.25742,0,0,0,0,0,0.87381,0.300444,2.6236,0,0,0,0,0,3.5,1.33333,0,0,0,0,0,0,0,0,0.583333,0.222222,0,0,0,0,0,0,0,0,0.805556,17.0053,16.999,16.999,8.02862,7.99917,6.08433,5.88459,0,22.4706,22.4483,22.4483,20.675,20.4743,14.7094,14.7014,0,3.5154,3.45918,3.32471,3.279,3.279,2.51612,2.32659,0,2.34564,2.314,2.314,1.46366,1.01521,0.650868,0.411623,0,17.2684,17,17,9.07643,8,6.23706,4.41811,0,23.5882,22.4493,22.4493,21.3257,19.1793,14.7102,14.2253,0,5.15682,4.39278,3.46,3.28,3.28,1.68696,0.443438,0,3.78332,2.65599,2.315,2.315,1.15117,0.60063,0.00376614,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,0.466643,0,0.995611,"76-03-9","TRICHLOROACETIC ACID","Trichloroacetic acid","trichloroacetic acid","OC(=O)C(Cl)(Cl)Cl",0.519,6421,"222-trichloroacetic acid","222-trichloroacetic acid","222-trichloroacetic acid","222-trichloroacetic acid","222-tris(chloranyl)ethanoic acid","222-trichloroacetic acid","InChI=1S/C2HCl3O2/c3-2(45)1(6)7/h(H67)","YNJBWRMUSHSURL-UHFFFAOYSA-N","C2HCl3O2",163.38,"C(=O)(C(Cl)(Cl)Cl)O","https://pubchem.ncbi.nlm.nih.gov/compound/6421","Validation"
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"Row227",0,0,0,0,0,0,0,0,0,0,0,1,0,3,0.75,1,0,5,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,131.389,21.8982,6,5,5,4,0,0,3,15.5098,8.75489,1.45915,1,0.408248,1.79176,1.30435,1.43097,2,9.75731,7.2,0.43589,5.62429,0.937381,6.70196,1.11699,6.35223,1.0587,7.232,1.20533,9.48778,1.5813,16,26.8148,14,1,9.30612,11,68,84.2593,36,40.9506,4.3015,5.19615,18,1.8,6.66667,5.66667,18,-3.48876,14,2.83333,1.542,18,28,5.66667,10,18,8.20588,8.05732,14.7,12.9731,12.407,13.7756,9.32592,2.53954,5.18769,5.20293,4.44208,4.65834,4.72595,4.55983,5.07066,0.199246,0.392318,1.01029,9.84524,7.7037,1.54074,4.28446,2.27006,1.8021,0.816497,0,0,0.856891,0.567514,0.450524,0.408248,0,0,4.47903,2.07722,1.62484,0.742307,0,0,0.895806,0.519306,0.406209,0.371154,0,0,3.28446,1.64945,1.0731,0.362887,0,0,1.55792,23.8603,1.40069,11.5054,6.85475,5.5974,2.81492,4.5974,3.15124,19,13,2.6,0.48,1.36,5,11,4,0.516667,0.2,0,0,0.5,2,0.928771,0.970951,1.52193,3.19716,15.2193,57.5489,1.92193,2.29079,1.37095,2.15564,1.73173,0.930825,8.3636,1.10562,1.32709,3.91556,1.45915,8.75489,0.564475,1.12581,0.564475,1.79248,10.7549,0.693426,0.792481,0.693426,2.25163,13.5098,0.871049,0.333333,0.871049,1.79248,10.7549,0.693426,0.792481,0.693426,2.25163,13.5098,0.871049,0.333333,0.871049,2.25163,13.5098,0.871049,0.333333,0.871049,1.84776,0.000000000000000888178,3.47858,3.41723,6.17108,3.94165,5.45387,5.21888,5.7871,1.94118,1.98362,0.0857142,1.62117,0.579114,0.740854,0.349823,5.01598,4.85084,12.2564,6.26213,10.3286,9.69691,11.2244,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,15,21,1.4,0.0676529,8.6968,5.75032,5.75032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,4,8,14,27,48,92,198,5,8,0,24,0,80,9.93891,17.8989,17.92,0,0,0,0,0,4.62429,5.19794,3.14729,0,0,0,0,0,5.91903,7.92436,6.01065,0,0,0,0,0,10.6363,14.4725,11.0464,0,0,0,0,0,-0.434448,-0.154028,1.44867,0,0,0,0,0,-0.0630446,0.476684,0.210147,0,0,0,0,0,0.552039,0.813906,0.478249,0,0,0,0,0,-0.51624,-0.328343,1.26202,0,0,0,0,0,1.37691,1.33666,0,0,0,0,0,0,0.528569,0.366361,0,0,0,0,0,0,1.25442,0.72687,0,0,0,0,0,0,1.18207,1.18207,0,0,0,0,0,0,1.5,0.444445,0,0,0,0,0,0,0,0,0.375,0.111111,0,0,0,0,0,0,0,0,0.486111,17.004,17.0003,16.999,6.19829,5.79841,0,0,0,22.4641,22.455,22.4483,20.7685,20.3709,0,0,0,3.31404,3.29303,3.279,2.64137,2.25256,0,0,0,2.34434,2.32644,2.314,1.55782,1.16641,0,0,0,17.1845,17.0888,17,7.26112,4.46555,0,0,0,23.4997,22.8048,22.4493,21.0001,18.753,0,0,0,4.86521,3.77288,3.28,2.35789,0.504014,0,0,0,3.82666,2.78794,2.315,1.34327,0.563875,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32193,-0.359298,0,2.0814,"79-01-6","TRICHLOROETHENE","Trichloroethylene","1,1,2-trichloroethene","ClC=C(Cl)Cl",-2.077,6575,"112-trichloroethylene","112-trichloroethene","112-trichloroethene","112-trichloroethene","112-tris(chloranyl)ethene","112-trichloroethylene","InChI=1S/C2HCl3/c3-1-2(4)5/h1H","XSTXAVWGXDQKEL-UHFFFAOYSA-N","C2HCl3",131.38,"C(=C(Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/6575","Validation"
"Row229",0,0,0,0,0,0,0,0,0,0,0,1,0,3,0.75,1,0,5,6,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74.0804,6.73458,11,5,10,4,0,0,0,38.0537,15.7891,1.43537,1,0.408248,1.79176,1.30435,1.43097,2,9.75731,7.2,0.43589,6.53992,0.594538,11.0549,1.00499,11.2146,1.01951,14.032,1.27564,6.53195,0.593814,16,82,14,1,96,12,68,211,36,199,4.3015,5.19615,18,1.8,6.66667,5.66667,18,-3.48876,14,2.83333,1.542,18,28,5.66667,10,18,14.75,14.7536,16.5921,14.7064,14.5694,14.5714,22.4553,2.53954,4.56822,4.5675,4.16975,4.57688,4.60391,4.6035,5.56578,2.41204,2.36806,8.18056,6.70917,18.1667,3.63333,4.28446,2.27006,1.8021,0.816497,0,0,0.856891,0.567514,0.450524,0.408248,0,0,3.06257,1.48839,0.747292,0.302451,0,0,0.612514,0.372098,0.186823,0.151226,0,0,4.28446,2.27006,1.8021,0.816497,0,0,1.11629,14.775,1.40069,11.5054,11.6096,4.63636,1.91136,3.63636,1.77236,19,13,2.6,0.48,1.36,5,11,4,0.516667,0.2,0,0,0.5,2,0.928771,0.970951,1.52193,3.19716,15.2193,57.5489,1.92193,2.29079,1.52193,2.25,1.73173,0.930825,8.3636,1.10562,1.32709,3.91556,1.43537,15.7891,0.414915,2.02406,0.414915,2.40401,26.4441,0.694915,1.05542,0.694915,2.84535,31.2989,0.822491,0.614081,0.822491,2.84535,31.2989,0.822491,0.614081,0.822491,2.84535,31.2989,0.822491,0.614081,0.822491,2.84535,31.2989,0.822491,0.614081,0.822491,1.84776,0.000000000000000888178,6.14917,6.15065,6.89874,9.29559,6.13155,6.07618,6.07702,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,11.7983,11.8027,14.0343,21.4529,11.7456,11.5801,11.5826,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,15,19,1.26667,0.0451019,8.6968,5.75032,5.75032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,8,14,27,48,92,198,5,8,0,24,0,80,5.19548,6.13796,3.60096,0.76873,0.0211285,0,0,0,5.4396,6.24911,4.83575,2.10758,0.371119,0,0,0,10.7878,16.7442,18.3407,10.5449,2.62392,0,0,0,5.7113,6.37904,4.54578,1.77572,0.394832,0,0,0,0.525192,0.333979,-0.156037,0,0,0,0,0,0.481107,0.332284,0.895525,0,0,0,0,0,0.766805,0.433542,0.574442,0,0,0,0,0,0.740358,1.03115,1.18679,0,0,0,0,0,0.168092,0.0840031,0.0361932,0,0,0,0,0,0.233849,0.869969,1.84209,0,0,0,0,0,0.615079,1.08942,1.54639,0,0,0,0,0,1.89619,0.863018,1.35697,0,0,0,0,0,1.5,0.444445,0,0,0,0,0,0,0,0,0.375,0.111111,0,0,0,0,0,0,0,0,0.486111,8.02862,7.99917,6.14293,5.98402,5.84525,0,0,0,20.7309,20.5837,20.4334,14.7094,14.7014,0,0,0,3.51517,3.45917,2.60739,2.44011,2.30816,0,0,0,1.46798,1.15847,0.945061,0.650859,0.411624,0,0,0,9.09651,8,7.11688,5.49108,4.29553,0,0,0,22.1152,20.8179,19.2899,14.7102,14.2257,0,0,0,4.95571,3.46857,3.46,1.8117,0.634018,0,0,0,3.15009,1.83131,1.08238,0.600097,0.134885,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32193,0.344177,0,0.133089,"79-09-4","PROPIONIC ACID","Propionic acid","propanoic acid","CCC(O)=O",1.13,1032,"propionic acid","propanoic acid","propanoic acid","propanoic acid","propanoic acid","propionic acid","InChI=1S/C3H6O2/c1-2-3(4)5/h2H21H3(H45)","XBDQKXXYIPTUBI-UHFFFAOYSA-N","C3H6O2",74.08,"CCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/1032","Validation"
"Row231",0,0,0,0,0,0,0,0,0,0,0,1,0,3,0.75,1,0,5,6,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74.0804,6.73458,11,5,10,4,0,0,0,38.0537,15.7891,1.43537,1,0.408248,1.79176,1.30435,1.43097,2,9.75731,7.2,0.43589,6.53992,0.594538,11.0549,1.00499,11.2146,1.01951,14.032,1.27564,6.53195,0.593814,16,90,14,1,96,12,68,211,36,183,4.3015,5.19615,18,1.8,6.66667,5.66667,18,-3.48876,14,2.83333,1.542,18,28,5.66667,10,18,13.25,13.258,17.3026,13.1541,12.8526,12.8571,28.9432,2.53954,4.6958,4.69472,4.10373,4.70867,4.74883,4.74823,6.04426,1.91204,2.59028,6.40278,1.6982,16.1667,3.23333,4.28446,2.27006,1.8021,0.816497,0,0,0.856891,0.567514,0.450524,0.408248,0,0,3.3165,1.3165,0.695706,0.287457,0,0,0.663299,0.329124,0.173926,0.143729,0,0,4.28446,2.27006,1.8021,0.816497,0,0,0.987372,15.313,1.40069,11.5054,7.60964,4.63636,1.91136,3.63636,1.77236,19,13,2.6,0.48,1.36,5,11,4,0.516667,0.2,0,0,0.5,2,0.928771,0.970951,1.52193,3.19716,15.2193,57.5489,1.92193,2.29079,1.52193,2.25,1.73173,0.930825,8.3636,1.10562,1.32709,3.91556,1.43537,15.7891,0.414915,2.02406,0.414915,1.86763,20.544,0.539867,1.5918,0.539867,2.59491,28.544,0.750096,0.864525,0.750096,2.41309,26.544,0.697539,1.04634,0.697539,2.59491,28.544,0.750096,0.864525,0.750096,2.59491,28.544,0.750096,0.864525,0.750096,1.84776,0.000000000000000888178,5.51283,5.51614,7.20336,12.1037,5.47323,5.34895,5.35082,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,10.5257,10.5337,14.6436,27.0691,10.429,10.1256,10.1302,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,15,19,1.26667,0.0451019,8.6968,5.75032,5.75032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,8,14,27,48,92,198,5,8,0,24,0,80,5.49965,6.06779,3.25453,0.838891,0.0633856,0,0,0,5.25471,5.49215,4.27841,2.86454,1.11336,0,0,0,10.8138,17.7476,13.0669,9.54154,7.87177,0,0,0,5.47174,5.50754,3.99567,2.64722,1.1845,0,0,0,0.301702,0.333979,0.290944,0,0,0,0,0,0.0701056,0.163497,1.38997,0,0,0,0,0,0.242539,0.26849,1.29428,0,0,0,0,0,0.81023,1.05072,1.07856,0,0,0,0,0,0.155221,0.0406849,0.00725467,0,0,0,0,0,0.861126,1.31904,1.00701,0,0,0,0,0,1.1206,1.55853,0.927389,0,0,0,0,0,2.10304,0.863018,0.94327,0,0,0,0,0,1.5,0.444445,0,0,0,0,0,0,0,0,0.375,0.111111,0,0,0,0,0,0,0,0,0.486111,8.02904,8.00374,6.09661,5.99405,5.87655,0,0,0,20.6942,20.5815,20.474,14.7078,14.7014,0,0,0,3.51596,3.46842,2.5542,2.45817,2.33324,0,0,0,1.46885,1.09114,1.03609,0.626191,0.411731,0,0,0,9.1762,8.26585,6.48152,5.62804,4.4484,0,0,0,21.8232,20.7411,19.8165,14.6116,14.1665,0,0,0,5.01311,3.89877,2.76341,1.94138,0.713328,0,0,0,3.12434,1.74812,1.11106,0.880142,0.00754474,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32193,-0.538947,0,0.133089,"79-20-9","METHYL ACETATE","Methyl acetate","methyl acetate","COC(C)=O",0.516,6584,"methyl acetate","acetic acid methyl ester","methyl acetate","methyl acetate","methyl ethanoate","acetic acid methyl ester","InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3","KXKVLQRXCPHEJC-UHFFFAOYSA-N","C3H6O2",74.08,"CC(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/6584","Validation"
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"Row254",0,0,0,1,1,0,0,0,0,0,0,7,3,2,0.142857,2,5,18.5,9,0,0,0,0,7,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,181.176,8.23527,22,13,23,14,2,0,0,98.1075,39.9267,1.81485,6,0.0130946,8.67111,1.73333,1.9484,21,45.2277,32.9231,0.240534,14.6269,0.664861,22.2431,1.01105,22.9069,1.04122,28,1.27273,12.6241,0.573821,70,249,154,12,426,30,932,1967,857,3404,12.4467,30.9677,214,2.74359,36.6667,26.481,154.834,9.96657,229.5,13.2405,1.09242,563,2444,6.45224,32.2881,1297,155.821,155.879,190.227,153.404,153.633,150.006,209.637,2.16161,4.15248,4.15184,3.75321,4.17717,4.1774,4.21291,4.44729,2.12796,4.28315,18.6799,40.0191,36.5,2.80769,9.58542,6.10906,5.84523,5.08035,4.23868,2.89527,0.73734,0.436361,0.278344,0.175184,0.111544,0.0706163,7.19652,3.63256,2.76321,1.9072,1.20491,0.690679,0.553579,0.259468,0.131581,0.0657656,0.0317082,0.0168458,9.58542,6.10906,5.84523,5.08035,4.23868,2.89527,0.778405,39.9529,2.36488,83.6507,27.7412,8.10821,2.48882,1.00146,1.5523,123,60,4.61538,0.721893,4.98225,25,103,17,0.607418,0.378924,0.202695,0.0963309,1,2,0.569298,1.76049,2.26758,6.13674,176.871,1313.26,2.71929,3.67865,1.92202,4.20027,2.29392,1.78998,16.2255,0.387353,0.536708,1.29612,1.81485,39.9267,0.406969,2.64458,0.379568,2.92982,64.456,0.656994,1.52961,0.612758,3.75444,82.5977,0.84191,0.70499,0.785225,3.93626,86.5977,0.882682,0.523172,0.823251,4.02717,88.5977,0.903068,0.432262,0.842264,4.02717,88.5977,0.903068,0.432262,0.842264,2.4751,3.3673,24.5533,24.5625,30.0962,33.5027,24.1662,24.2012,23.6215,1.07143,1.06841,-0.623939,-4.18952,1.16218,1.20024,1.3141,48.1921,48.2131,61.1052,71.3435,47.3473,47.3747,46.1429,0,17.5452,23.1222,0,0,0,0,0,0,0,0,17.5452,23.1222,0,0,35.9722,0,0,0,0,21,29,38,41,39,31,25,14,2,60.375,105.313,124.5,152.25,146.625,140.063,114.75,15.1875,267,924.813,3.46372,7.41715,25.9651,13.0748,13.4885,10,20,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,35,85,212,520,1295,2174,13,28,0,112,10,538,17.1086,26.1471,27.2204,23.3686,8.77631,2.7167,0.398747,0,14.0044,21.4871,24.1903,20.7081,12.625,6.37437,1.86758,0,25.4293,44.3376,51.1414,54.9971,38.6282,25.1146,11.802,0,20.237,30.8709,31.7816,25.186,14.2101,6.12296,1.65502,0,-0.634426,0.414663,-0.0806273,-0.017686,0.244483,-0.180254,0,0,0.212282,0.099593,0.200442,0.490888,1.2802,0.686336,0,0,0.341871,0.453979,0.395119,0.569819,1.2612,0.173409,0,0,0.771056,0.823002,0.905499,1.11367,1.23356,1.51796,0,0,0.127608,0.101798,0.13152,0.0971344,0.0927123,0.022758,0,0,0.484482,0.468596,1.0245,0.969054,1.40062,3.62421,0,0,0.581966,0.955759,1.35979,1.1706,1.62591,3.25144,0,0,2.93151,1.16171,1.74942,1.34869,0.651592,0.778042,0,0,3,2.22222,1.5625,1.04056,0.198056,0,0,0,0,0,0.25,0.185185,0.130208,0.086713,0.0165046,0,0,0,0,0,0.668611,8.02341,8.02068,7.07803,7.03767,7.02151,7.00931,6.15459,5.99565,20.7667,20.593,20.5905,20.5862,20.5808,20.5794,20.4057,15.5955,3.50654,3.50185,3.07567,2.9985,2.97114,2.94902,2.60419,2.46267,1.07544,1.07262,0.417267,0.413957,-0.00908134,-0.017611,-0.0335547,-0.0510514,9.34887,8.95294,8.81435,8.07519,7.61629,7.35834,6.84143,5.88314,22.5399,21.3116,21.2284,20.9839,20.6863,20.6403,19.4417,15.4336,5.49893,4.94343,4.68661,4.08575,3.63027,3.19157,3.14184,2.31225,3.80329,2.95873,2.72868,2.18901,1.84372,1.64426,1.61113,1.45611,2,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,1,1,0,0,0,0,0,1,0,2,0,0,0,0,0,0,2,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4.20945,-0.523341,0.357143,-0.547243,"83-67-0","THEOBROMINE","Theobromine","3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione","CN1c2[n]c[n](C)c2C(=O)NC1=O",-2.737,5429,"37-dimethylpurine-26-dione","37-dimethylpurine-26-dione","37-dimethylpurine-26-dione","37-dimethylpurine-26-dione","37-dimethylpurine-26-dione","theobromine","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H1-2H3(H91213)","YAPQBXQYLJRXSA-UHFFFAOYSA-N","C7H8N4O2",180.16,"CN1C=NC2=C1C(=O)NC(=O)N2C","https://pubchem.ncbi.nlm.nih.gov/compound/5429","Validation"
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"Row288",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,7,0,0,0,0,7,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,137.14,8.06705,17,10,17,10,1,0,0,69.4869,28.1839,1.65788,3,0.0481125,6.06843,1.66667,1.83463,12,31.1041,22.8,0.293131,11.6496,0.685271,16.9843,0.999077,17.3968,1.02334,21.472,1.26306,12.3891,0.72877,46,146,76,6,218,22.5,474,972,396,1570,9.78814,15.8114,114,2.53333,22.9,17.2667,91.3333,0,115.5,8.63333,1.56259,210,671,7.71508,27.7429,314,80,80.0196,92.4253,79.3487,79.192,78.332,121.496,2.39604,4.15926,4.15883,3.91283,4.1722,4.17759,4.19381,4.57736,1.72972,3.25509,11.3081,57.6006,28.6667,2.86667,7.56048,4.71521,4.16961,3.03413,2.33535,1.34172,0.756048,0.471521,0.320739,0.202275,0.145959,0.0958368,5.57311,2.88072,2.01465,1.28172,0.75235,0.375366,0.557311,0.288072,0.154973,0.0854481,0.0470218,0.0268119,7.56048,4.71521,4.16961,3.03413,2.33535,1.34172,0.864215,30.19,2.0904,48.3056,21.2193,6.90594,2.58519,1.40475,1.78532,76,40,4,0.6,3.6,16,68,12,0.5725,0.327262,0.160185,0.0619909,0.666667,2,0.664386,1.57095,2.15086,5.33922,96.7888,608.672,2.72193,3.29904,1.84644,3.79972,2.1677,1.60416,16.4558,0.569796,0.787979,1.86897,1.65788,28.1839,0.4056,2.42959,0.377449,2.22561,37.8354,0.544497,1.86185,0.506705,3.10188,52.732,0.758877,0.985582,0.706206,3.57247,60.732,0.874007,0.514993,0.813345,3.69012,62.732,0.902789,0.397346,0.84013,3.69012,62.732,0.902789,0.397346,0.84013,2.26718,1.79176,16.4785,16.4827,19.2275,26.1687,16.3406,16.3047,16.1248,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,32.3141,32.3244,38.7887,55.5408,32.0025,31.8802,31.4926,0,0,24.5143,0,0,0,0,0,0,0,0,0,24.5143,0,0,0,0,0,0,0,13,15,16,14,8,5,2,0,0,39.75,61.875,86.0625,60.75,53.1563,22.7813,0,0,93,372.875,4.00941,3.15572,19.3848,10.1737,10.5133,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,51,117,262,600,1073,10,20,0,72,0,314,11.8603,15.715,15.2044,11.9135,4.2648,0.244703,0,0,11.3036,15.6965,16.0466,12.7217,6.48309,0.873935,0,0,18.0562,28.0477,31.9236,34.3541,26.8751,5.24406,0,0,16.6745,22.4549,21.5917,14.5917,6.33718,0.778072,0,0,0.746756,0.356771,-0.063341,-0.389583,-0.430916,0,0,0,0.2146,0.286067,0.527439,0.66948,0.296413,0,0,0,0.59853,0.630442,0.63585,0.363182,0.0510044,0,0,0,0.806944,0.834422,0.919231,1.2223,1.15951,0,0,0,0.0542195,0.0978553,0.123506,0.126129,0.211198,0,0,0,0.295065,0.426937,0.794621,1.57144,0.841122,0,0,0,0.692409,0.862542,1.04313,1.48889,0.202866,0,0,0,0.7093,1.11217,1.7499,1.75327,1.8183,0,0,0,2,1.33333,0.875,0.302222,0.125,0,0,0,0,0,0.222222,0.148148,0.0972222,0.0335802,0.0138889,0,0,0,0,0,0.515062,8.05442,7.99917,6.95716,6.30838,6.17075,6.14501,5.99834,5.84784,20.8909,20.7507,20.728,20.579,20.43,20.4065,20.2735,15.6559,3.55267,3.45918,2.87366,2.76575,2.64011,2.60839,2.46701,2.31574,1.53156,1.25326,1.23401,1.10685,1.0093,0.688073,0.529328,-0.100247,9.46686,8.49338,8,7.45956,7.2803,6.13782,5.61935,4.62991,23.1311,22.039,21.8469,20.6042,19.4318,19.1323,18.1341,16.736,5.33458,4.79122,3.91989,3.67576,3.46,2.51032,1.66634,1.05283,3.96093,2.86272,2.7393,1.95255,1.80942,1.14338,1.02995,0.595098,1,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.672177,0.6,1.33821,"88-72-2","2-NITROTOLUENE","2-Nitrotoluene","1-methyl-2-nitrobenzene","Cc1ccccc1[N+]([O-])=O",-2.324,6944,"1-methyl-2-nitro-benzene","1-methyl-2-nitrobenzene","1-methyl-2-nitrobenzene","1-methyl-2-nitrobenzene","1-methyl-2-nitro-benzene","1-methyl-2-nitro-benzene","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H1H3","PLAZTCDQAHEYBI-UHFFFAOYSA-N","C7H7NO2",137.14,"CC1=CC=CC=C1[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/6944","Validation"
"Row294",0,0,0,0,1,0,0,0,0,0,0,8,1,4,0.333333,2,6,17,5,0,0,0,0,7,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,167.123,9.83075,17,12,17,12,1,0,0,69.4869,30.2257,1.77798,4,0.0277778,7.16704,1.63636,1.81712,16,41.114,31.3333,0.271884,12.3758,0.727986,17.8863,1.05213,18.4494,1.08526,22.256,1.30918,13.0188,0.765812,56,238,100,7,356,28.5,756,1902,642,3645,11.8058,37.3095,188,2.84848,30.4333,21.9333,158,0,208,10.9667,1.71051,332,1160,11.3262,42.346,502,135.988,136.02,152.881,135.299,134.545,133.903,195.315,2.54087,3.74231,3.74191,3.51426,3.75096,3.76023,3.76828,4.18448,3.00648,3.42287,24.4844,46.1654,41.6667,3.47222,9.13783,5.6259,5.1002,3.58747,2.84367,2.1035,0.761486,0.468825,0.318763,0.188814,0.129258,0.0956136,5.89019,3.04261,2.00987,1.2407,0.748305,0.396855,0.490849,0.253551,0.125617,0.0652999,0.0340138,0.0180389,9.13783,5.6259,5.1002,3.58747,2.84367,2.1035,0.760652,36.5189,2.25521,64.6795,23.5098,8.52446,3.21742,1.73736,2.28556,98,52,4.33333,0.666667,5.33333,22,112,16,0.576389,0.331085,0.175124,0.0876135,0.666667,2,0.597494,1.45915,2.28193,5.88993,150.607,1107.31,1.9183,3.55919,1.9183,4.20288,2.28061,1.73585,21.6338,0.543852,0.763013,1.77563,1.77798,30.2257,0.434985,2.30948,0.398702,2.70453,45.9771,0.661666,1.38293,0.606475,3.61687,61.4869,0.88487,0.470588,0.811062,3.96982,67.4869,0.971218,0.117647,0.890207,3.96982,67.4869,0.971218,0.117647,0.890207,4.08746,69.4869,1,-0.000000000000000888178,0.916588,2.3226,1.79176,23.4142,23.42,26.5043,34.5235,23.2948,23.1482,23.0447,1.14286,1.13955,-0.570459,-6.06527,1.19607,1.30151,1.32852,45.7376,45.7522,53.7131,75.6322,45.4554,45.0544,44.8372,0,0,31.5619,0,0,0,0,0,0,0,0,0,31.5619,0,0,0,0,0,0,0,16,19,22,22,12,9,4,4,0,48.75,79.875,119.813,91.125,98.7188,45.5625,68.3438,0,132,610.688,4.62642,5.39743,23.2433,12.1563,12.4463,0,14,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,63,148,340,795,1398,12,24,0,88,0,390,14.1358,20.0605,20.4381,19.5248,13.7886,1.08327,0.0211285,0,11.9331,15.8836,16.7189,14.205,9.26372,3.08582,0.371119,0,19.4015,27.7424,33.0613,32.5268,29.8433,14.9749,2.62392,0,17.2478,22.5151,22.4739,16.2442,8.79117,2.87021,0.394832,0,0.134531,0.0930953,0.130128,-0.100989,-0.148412,0,0,0,0.216736,0.139462,0.126629,0.577969,1.38584,0,0,0,0.811063,0.628307,0.592916,0.57438,0.453225,0,0,0,0.49648,0.688258,0.665768,0.889584,1.60401,0,0,0,0.237563,0.196452,0.263164,0.39774,0.21031,0,0,0,0.27806,0.408454,0.527077,0.667078,0.721222,0,0,0,0.647035,0.884234,0.966146,0.863451,0.478214,0,0,0,1.35926,1.32961,1.33349,1.33038,0.875941,0,0,0,2.5,1.55556,1.125,0.702222,0.25,0,0,0,0,0,0.227273,0.141414,0.102273,0.0638384,0.0227273,0,0,0,0,0,0.557525,8.03082,8.02647,7.99931,7.999,7.04442,6.26581,6.16983,6.03444,20.8589,20.7533,20.6504,20.5852,20.5229,20.4058,20.3083,15.5895,3.51782,3.51267,3.45933,3.459,3.02171,2.71977,2.637,2.47513,1.35977,1.21376,1.11871,0.651618,0.650387,0.412687,0.411053,-0.0312408,9.24113,9.07333,8.60389,8,8,7.57095,7.30951,5.56922,22.9996,22.1342,21.6235,20.8651,20.3792,19.1476,18.4553,15.0239,5.34759,4.90381,4.65868,3.82724,3.65837,3.46,3.46,1.77685,3.95922,3.11632,3.01986,2.17148,2.01684,1.66192,1.01957,0.879358,0,0,0,0,0,0,0,3,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,0.764862,0.5,0.262806,"89-00-9","QUINOLINIC ACID","2,3-Pyridinedicarboxylic acid","pyridine-2,3-dicarboxylic acid","OC(=O)c1[n]cccc1C(O)=O",-1.182,1066,"pyridine-23-dicarboxylic acid","pyridine-23-dicarboxylic acid","pyridine-23-dicarboxylic acid","pyridine-23-dicarboxylic acid","pyridine-23-dicarboxylic acid","quinolinic acid","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H(H910)(H1112)","GJAWHXHKYYXBSV-UHFFFAOYSA-N","C7H5NO4",167.12,"C1=CC(=C(N=C1)C(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/1066","Validation"
"Row311",0,0,0,0,2,0,0,0,0,0,0,11,3,0,0,0,11,16.5,7,0,0,0,0,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,129.163,7.59785,17,10,18,11,2,0,0,69.4869,21.3061,1.2533,2,0.0208333,7.7424,2.14286,2.16894,12,30.72,21.8,0.28153,12.22,0.718824,16.2078,0.953403,16.587,0.975708,20.72,1.21882,14.2293,0.837019,50,120,84,8,192,20.5,520,850,505,1216,9.75079,3.16228,109,2.42222,23.9,18.4,69.2476,5.73269,107.5,9.2,1.04721,345,1521,1.43651,14.8587,751,70.7381,70.7434,73.9731,70.4907,70.5472,70.1602,77.2803,1.92537,4.72799,4.72783,4.62764,4.7352,4.73356,4.74476,4.80349,0.606481,1.1812,2.64815,22.7522,20.3333,2.03333,6.81155,4.96633,4.08907,3.46633,2.85759,2.3165,0.681156,0.451484,0.292077,0.192574,0.12989,0.089096,5.48867,3.2645,2.1961,1.51223,1.01607,0.6641,0.548867,0.296773,0.156865,0.0840125,0.046185,0.0255423,6.81155,4.96633,4.08907,3.46633,2.85759,2.3165,0.890318,30.2521,2.28377,53.3697,11.5678,5.42348,2.10622,0.896897,1.1423,90,42,4.2,0.64,2.56,17,48,8,0.554286,0.325847,0.182051,0.0948634,0.666667,0,0,1.52193,2.11661,5.33444,95.2473,581.454,1.52193,3.30803,0.721928,4.03012,2.24644,1.59761,10.8838,0.373588,0.51911,1.20865,1.2533,21.3061,0.30662,2.83417,0.275172,1.65788,28.1839,0.4056,2.42959,0.364001,2.93983,49.9771,0.719231,1.14763,0.645465,3.57247,60.732,0.874007,0.514993,0.784367,3.96982,67.4869,0.971218,0.117647,0.871608,3.96982,67.4869,0.971218,0.117647,0.871608,2.30278,3.55535,14.3924,14.3935,15.0339,15.7073,14.3441,14.3552,14.2798,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,28.9664,28.9678,30.3418,32.4481,28.8986,28.9139,28.8104,0,0,27.6889,0,0,0,0,0,0,0,0,0,27.6889,0,0,0,27.2714,0,0,0,14,18,22,26,18,16,14,12,0,60.75,111.375,197.438,205.031,273.375,358.805,461.32,0,161,1726.09,10.7211,17.6472,20.6584,10.0763,10.5609,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,57,131,301,693,1228,10,22,0,78,0,346,11.9197,15.6873,13.9882,7.6628,2.9723,0.370901,0.0140857,0,12.978,18.1128,17.7014,11.9766,6.40231,2.02541,0.247412,0,17.919,27.826,33.179,26.1061,16.8348,8.1141,1.74928,0,20.9968,28.8067,27.3843,17.8696,9.09545,2.54288,0.263222,0,0.397797,0.323468,0.241707,0.432484,0.814037,0,0,0,0.679432,0.460665,0.674557,1.233,1.41932,0,0,0,0.813363,0.701008,0.784228,1.14027,1.35161,0,0,0,0.958477,0.957174,1.01162,1.05915,1.02765,0,0,0,0.0203345,0.0259786,0.0163022,0.00463377,0,0,0,0,0.191968,0.314221,0.349235,0.158614,0,0,0,0,0.367511,0.652851,0.542173,0.117398,0,0,0,0,0.936476,1.1037,1.28765,0.858436,0,0,0,0,1,0.888889,0.25,0.284444,0,0,0,0,0,0,0.111111,0.0987654,0.0277778,0.0316049,0,0,0,0,0,0,0.269259,7.04477,6.32032,6.22749,6.14865,6.14131,5.98145,5.85,5.84367,20.9078,20.8088,20.729,20.728,20.5822,20.4308,20.4295,20.3489,3.02509,2.77817,2.69529,2.61864,2.60353,2.43426,2.32,2.30735,1.5348,1.53062,1.39403,1.23691,1.232,1.15217,1.06502,-0.0313249,8.9664,8.10937,7.74899,7.22474,6.91728,5.42115,4.77526,4.53432,23.2631,22.4863,21.8864,21.8042,20.8074,19.4468,19.3548,18.7118,5.34135,4.49415,4.14107,3.69474,3.30691,1.79702,1.24526,0.942169,4.12471,3.31429,2.81422,2.60674,1.90113,1.6872,0.807081,0.41893,0,0,0,0,0,0,0,7,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.04439,-0.864227,1,2.6016,"91-22-5","QUINOLINE","Quinoline","C9H7N","c1cccc2[n]cccc21",-1.325,7047,"quinoline","quinoline","quinoline","quinoline","quinoline","quinoline","InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H","SMWDFEZZVXVKRB-UHFFFAOYSA-N","C9H7N",129.16,"C1=CC=C2C(=C1)C=CC=N2","https://pubchem.ncbi.nlm.nih.gov/compound/7047","Validation"
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"Row355",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,6,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,161.032,10.7355,15,9,15,9,1,0,2,58.6034,21.4421,1.42947,3,0.0680414,5.37528,1.63636,1.81712,10,26.2146,18.6667,0.301744,11.292,0.752802,14.7882,0.985882,14.7206,0.981377,18.112,1.20747,15.3214,1.02143,42,77.2099,68,6,110.306,18.6667,357,481.21,291,471.926,8.6536,11.2694,84,2.33333,19.5333,15.1333,62.6667,0,80,7.56667,1.05968,162,481,5.63571,20.8952,243,54.2941,54.0819,63.5714,61.1044,60.2957,62.2509,55.8942,2.34623,4.45918,4.46291,4.27671,4.32964,4.34618,4.30553,4.43054,0.301917,0.317301,1.91685,24.0069,15.6914,1.74348,6.85337,4.19838,3.87279,2.86037,1.81676,1.3316,0.761486,0.466486,0.322733,0.220028,0.139751,0.0951143,6.49984,3.37193,2.73196,1.81413,0.953808,0.607594,0.722204,0.374659,0.227664,0.139549,0.0733699,0.0433996,6.1867,3.81348,3.3784,2.34325,1.52617,1.08797,1.12398,31.5411,1.97527,41.2348,17.0195,6.90594,2.58519,1.59756,1.98369,67,35,3.88889,0.592593,2.88889,15,33,9,0.585185,0.321501,0.134756,0.0709718,0.666667,2,0.704428,1.53049,2.03748,5.02138,73.3491,421.796,2.72548,3.14932,1.58496,3.43409,2.13846,1.52209,12.5715,0.53084,0.72818,1.70778,1.42947,21.4421,0.365885,2.47742,0.342806,2.10559,31.5838,0.538942,1.8013,0.504946,3.00624,45.0936,0.769471,0.900652,0.720934,3.45656,51.8485,0.884735,0.450326,0.828927,3.5899,53.8485,0.918863,0.316992,0.860902,3.5899,53.8485,0.918863,0.316992,0.860902,2.24583,1.79176,12.4703,12.4206,14.7467,12.8491,14.1248,13.9232,14.4126,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,23.6465,23.5188,29.4362,24.6174,27.8635,27.3525,28.592,0,0,21.6667,0,0,0,0,0,0,0,0,0,21.6667,0,0,0,0,0,0,0,12,13,13,14,7,1,0,0,0,35.25,52.875,82.6875,50.625,7.59375,0,0,0,78,272.531,3.49399,2.19343,17.382,9.17997,9.56514,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,9,21,46,105,233,528,951,9,18,0,66,0,288,13.4069,20.5831,27.1963,11.4866,4.22243,0.743125,0,0,11.292,15.9,16.3685,9.80673,4.17554,1.15103,0,0,15.2672,24.3527,28.5267,24.1843,12.5998,3.72575,0,0,19.5753,28.66,31.7873,17.0196,7.27311,2.36797,0,0,0.350605,0.415143,0.815187,0.43877,-0.0711873,0,0,0,0.0682413,0.461121,0.367,0.234622,0.741745,0,0,0,0.471429,0.740571,0.699581,0.740722,1.24443,0,0,0,0.0689649,0.126988,0.596947,0.355045,0.754526,0,0,0,0.686109,0.980222,1.1519,2.05459,2.32036,0,0,0,0.39686,0.299915,0.427435,1.1649,2.04424,0,0,0,0.858969,0.636606,0.898086,2.41677,4.09654,0,0,0,0.404693,0.60704,0.728447,1.68415,3.09435,0,0,0,2.5,1.33333,0.5625,0.413333,0,0,0,0,0,0,0.3125,0.166667,0.0703125,0.0516667,0,0,0,0,0,0,0.601146,17.0021,17.0001,6.31066,6.17066,6.14773,5.99918,5.84973,5.8265,22.4575,22.4542,20.8882,20.7477,20.7257,20.5782,20.4281,20.404,3.3001,3.29159,2.77418,2.63377,2.61314,2.46785,2.31704,2.29184,2.32511,1.68265,1.53269,1.52536,1.24849,1.22919,1.102,1.00848,17.1027,17.0822,8.49711,7.4108,7.198,5.9899,4.75543,4.51177,23.5128,22.83,22.6676,21.74,21.4171,20.5204,19.2817,19.0012,5.18427,4.29025,4.03998,3.32295,2.84191,2.33957,1.138,0.842293,4.10629,3.20293,3.00218,2.27802,1.78737,1.24298,1.07945,0.281683,1,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.742189,0.666667,3.79488,"95-75-0","3,4-DICHLOROTOLUENE","3,4-Dichlorotoluene","1,2-dichloro-4-methylbenzene","Cc1cc(Cl)c(Cl)cc1",-3.792,7256,"12-dichloro-4-methyl-benzene","12-dichloro-4-methylbenzene","12-dichloro-4-methylbenzene","12-dichloro-4-methylbenzene","12-bis(chloranyl)-4-methyl-benzene","12-dichloro-4-methyl-benzene","InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H1H3","WYUIWKFIFOJVKW-UHFFFAOYSA-N","C7H6Cl2",161.03,"CC1=CC(=C(C=C1)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/7256","Validation"
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"Row385",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,10,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118.181,6.22004,19,9,19,9,1,0,0,80.7106,18.962,0.998001,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,12.5172,0.6588,17.7765,0.935604,18.0162,0.948221,22.944,1.20758,15.0188,0.790463,40,82,58,5,117,18,375,569,315,665,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,66,66,66,66,66,66,66,2.22836,4.11807,4.11807,4.11807,4.11807,4.11807,4.11807,4.11807,0.545741,0.82537,1.985,23.5896,18.3333,2.03704,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,5.59386,3.01424,2.14636,1.26659,0.722671,0.412272,0.62154,0.334915,0.195123,0.105549,0.0602226,0.034356,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,1.00475,25.8272,2.04791,39.8639,14.9197,6.08665,2.49292,1.42599,1.68595,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,0.998001,18.962,0.234938,3.24993,0.220623,1.78325,33.8817,0.419792,2.46468,0.394213,2.92585,55.5912,0.688772,1.32207,0.646803,3.32636,63.2008,0.783055,0.921567,0.735341,3.47135,65.9557,0.817188,0.776573,0.767394,3.47135,65.9557,0.817188,0.776573,0.767394,2.19399,1.79176,15.1206,15.1206,15.1206,15.1206,15.1206,15.1206,15.1206,0,-0.0000000000000177636,0,0,0,0,0,30.2413,30.2413,30.2413,30.2413,30.2413,30.2413,30.2413,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,9.83922,12.287,10.8744,6.83278,3.34334,0.65788,0.0352142,0,12.5172,16.7706,17.2326,13.6232,8.76026,3.69909,0.618531,0,18.3522,28.5269,33.0735,33.3861,26.524,15.293,4.37321,0,19.1822,25.3759,25.0834,18.6536,11.4165,4.50613,0.658054,0,1.02966,0.983866,0.957701,0.842574,0.777815,0,0,0,0.243251,0.472223,0.681792,1.01362,1.26248,0,0,0,0.58906,0.743668,0.890348,1.14804,1.3413,0,0,0,0.901401,0.950878,0.999521,1.09305,1.1632,0,0,0,0.0344305,0.0338045,0.0298397,0.0454482,0.0516457,0,0,0,0.326999,0.321054,0.2834,0.431639,0.490499,0,0,0,0.800382,0.785829,0.693664,1.0565,1.20057,0,0,0,0.0422989,0.0692164,0.0845979,0.152276,0.190345,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,6.32067,6.24279,6.148,6.13631,5.99918,5.86204,5.85,5.75537,20.9002,20.8223,20.7275,20.7158,20.5787,20.4415,20.4295,20.3349,2.79067,2.71279,2.618,2.60631,2.46918,2.33204,2.32,2.22537,1.61463,1.53,1.51556,1.25291,1.232,1.186,1.08101,1.00756,8.60267,7.90452,7.22474,7.04828,6,4.95172,4.77526,4.09548,23.1822,22.484,21.8042,21.6278,20.5795,19.5312,19.3548,18.675,5.07267,4.37452,3.69474,3.51828,2.47,1.42172,1.24526,0.565477,3.98,3.26222,2.60674,2.41363,1.22696,1.1724,0.554815,0.30952,1,0,0,0,0,0,0,5,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.954243,0.666667,3.43651,"98-83-9","ALPHA-METHYLSTYRENE","alpha-Methylstyrene","prop-1-en-2-ylbenzene","CC(=C)c1ccccc1",-3.008,7407,"isopropenylbenzene","1-methylethenylbenzene","prop-1-en-2-ylbenzene","prop-1-en-2-ylbenzene","prop-1-en-2-ylbenzene","isopropenylbenzene","InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H1H22H3","XYLMUPLGERFSHI-UHFFFAOYSA-N","C9H10",118.18,"CC(=C)C1=CC=CC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/7407","Validation"
"Row386",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,11,0,0,0,0,8,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,121.184,6.05922,20,9,20,9,1,0,0,86.4386,24.3848,1.21924,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,12.6269,0.631344,18.8627,0.943137,19.1377,0.956883,24.304,1.2152,13.7838,0.689192,40,80,58,5,113,18.5,375,574,315,686,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,68.9286,68.9315,70.7258,68.7911,68.8225,68.6075,69.7943,2.22836,3.93249,3.93244,3.89926,3.93488,3.93433,3.93804,3.91696,1.17481,1.6137,3.35704,37.9092,19,2.11111,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,5.54145,3.11004,2.19936,1.32536,0.7566,0.431861,0.615717,0.34556,0.199942,0.110446,0.06305,0.0359884,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,1.03668,26.1159,2.04791,39.8639,8.87784,6.30404,2.64738,1.54232,1.85435,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.22439,3.53049,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.21924,24.3848,0.282106,3.10269,0.269531,2.21498,44.2996,0.512498,2.10695,0.489654,3.06596,61.3191,0.709396,1.25597,0.677775,3.44644,68.9288,0.797431,0.875489,0.761886,3.58418,71.6837,0.829302,0.737744,0.792337,3.58418,71.6837,0.829302,0.737744,0.792337,2.19399,1.79176,15.8582,15.8589,16.3238,16.0809,15.8231,15.8311,15.7764,0.142857,0.142468,-0.0967743,0.0274223,0.161184,0.156997,0.185668,31.5735,31.5754,32.7445,32.1344,31.485,31.5052,31.3671,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,30.75,46.125,69.1875,35.4375,30.375,0,0,0,75,252.375,3.365,1.99999,17.5286,9.18514,9.53289,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.1172,12.885,11.4516,7.37487,3.63537,0.678865,0.0352142,0,12.4566,17.2566,17.8151,13.9197,8.94709,3.73767,0.618531,0,19.822,31.8792,40.2121,37.7266,29.7431,16.3418,4.37321,0,18.0027,24.6421,24.6929,18.3546,11.4946,4.53955,0.658054,0,0.794269,0.610958,0.356305,-0.168851,-0.358163,0,0,0,0.474678,0.531212,0.735767,1.04303,1.18762,0,0,0,0.753648,0.775906,0.936774,1.13634,1.22471,0,0,0,0.889685,0.931347,0.986083,1.11,1.17196,0,0,0,0.0334202,0.0478555,0.056379,0.097716,0.122145,0,0,0,0.155344,0.278847,0.201248,0.322849,0.403561,0,0,0,0.435034,0.695073,0.612283,1.00931,1.26163,0,0,0,0.396709,0.880499,1.35891,2.38749,2.91117,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,7.01229,6.31026,6.17478,6.148,6.08514,5.90693,5.85,5.81881,20.8905,20.7573,20.7275,20.6691,20.4902,20.4295,20.4007,20.2736,2.95817,2.77849,2.64084,2.618,2.54995,2.37397,2.32,2.287,1.53745,1.53,1.25744,1.232,1.16114,1.08063,0.94443,-0.0104303,8.58766,7.9191,7.22474,7.16672,6.42012,5.13401,4.77526,4.33178,23.1299,22.1865,21.8042,21.3692,19.8816,19.3548,19.0662,18.0528,5.04352,4.26221,3.69474,3.50438,2.69115,1.56689,1.24526,0.774612,3.92036,2.93403,2.60674,2.06516,1.27972,0.759373,0.658129,0.157255,1,0,1,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.198853,0.666667,2.19267,"98-84-0","BENZENEMETHANAMINE, .alpha.-METHYL-",,,"CC(N)c1ccccc1",-0.46,7408,"1-phenylethanamine","1-phenylethanamine","1-phenylethanamine","1-phenylethanamine","1-phenylethanamine","1-phenylethylamine","InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H9H21H3","RQEUFEKYXDPUSK-UHFFFAOYSA-N","C8H11N",121.18,"CC(C1=CC=CC=C1)N","https://pubchem.ncbi.nlm.nih.gov/compound/7408","Validation"
"Row390",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,5,0,0,0,0,5,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,123.116,8.79396,14,9,14,9,1,0,0,53.303,25.3288,1.8092,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,9.74729,0.696235,14.1765,1.01261,14.6599,1.04714,17.8,1.27143,8.7406,0.624329,40,154,58,5,201,20.5,375,859,315,1403,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,60.7679,60.7823,69.3661,60.1784,60.2102,59.3371,79.8861,2.22836,4.31065,4.31013,3.98878,4.33035,4.33086,4.35905,4.66654,2.21935,3.32065,10.9535,23.3901,26.3333,2.92593,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,4.61208,2.36301,1.4549,0.815626,0.426332,0.227115,0.512453,0.262557,0.132264,0.0679689,0.0355277,0.0189263,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.78767,27.6473,2.04791,39.8639,16.5293,5.85668,2.33213,1.30642,1.51762,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.8092,25.3288,0.475186,1.99815,0.433869,2.69951,37.7932,0.709026,1.10784,0.647377,3.18201,44.5481,0.835752,0.625349,0.763085,3.52164,49.303,0.924957,0.285714,0.844533,3.6645,51.303,0.962479,0.142857,0.878792,3.6645,51.303,0.962479,0.142857,0.878792,2.19399,1.79176,13.9054,13.9088,15.9032,18.324,13.7688,13.776,13.5739,0.678571,0.676674,-0.408744,-2.43651,0.742274,0.757117,0.842718,27.3233,27.3314,32.2152,39.0846,27.011,27.0048,26.5535,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,10,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.6102,13.6024,11.9651,7.32734,3.17645,0.39158,0.0140857,0,9.09295,11.4864,10.4581,6.87426,3.95022,1.46885,0.247412,0,15.3564,22.0588,23.6836,17.7801,12.6549,6.03919,1.74928,0,14.1474,17.2308,14.8927,9.18905,4.93772,1.73549,0.263222,0,-0.249957,-0.275316,0.371326,0.214069,-0.711785,0,0,0,0.154088,0.208747,0.480019,0.655152,1.43789,0,0,0,0.531819,0.490461,0.683391,0.662896,1.11843,0,0,0,0.735165,0.854896,0.967649,1.15844,1.17766,0,0,0,0.123792,0.113955,0.0990196,0.15036,0.250417,0,0,0,0.536051,0.650055,0.426414,0.652897,0.656766,0,0,0,0.765197,0.953433,0.753031,1.17609,0.761014,0,0,0,1.90577,1.87736,0.894554,0.980199,2.276,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,8.02204,7.05208,7.03652,7.01126,6.16435,6.11328,5.96964,5.83814,20.7668,20.7327,20.5868,20.4347,20.4045,15.5964,15.5903,15.5883,3.50415,3.04131,2.9953,2.9512,2.62899,2.52691,2.41224,2.3023,1.54132,1.42264,1.25805,1.2175,0.415204,-0.00814566,-0.0273777,-0.0351112,9.10623,8.71844,7.9476,7.36609,7.1489,5.52674,5.10169,4.41955,22.4946,21.9657,20.9841,19.8918,19.2053,15.4682,15.1458,14.9193,5.255,4.71186,3.99612,3.66877,3.08855,1.68646,1.41859,0.767838,3.67362,2.98782,2.30919,1.74516,1.73148,1.11489,0.809353,0.230958,0,0,0,0,0,0,0,3,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,0.119228,0.666667,-1.21856,"98-96-4","2-PYRAZINECARBOXAMIDE","Pyrazinamide","pyrazine-2-carboxamide","NC(=O)c1c[n]cc[n]1",-0.914,1046,"pyrazine-2-carboxamide","2-pyrazinecarboxamide","pyrazine-2-carboxamide","pyrazine-2-carboxamide","pyrazine-2-carboxamide","pyrazinamide","InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H(H269)","IPEHBUMCGVEMRF-UHFFFAOYSA-N","C5H5N3O",123.11,"C1=CN=C(C=N1)C(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/1046","Validation"
"Row391",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,8,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136.152,7.56402,18,10,18,10,1,0,0,75.0586,25.0586,1.39215,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,12.2434,0.680187,17.7098,0.983878,18.0567,1.00315,22.512,1.25067,14.0508,0.780597,46,146,74,6,214,22,486,994,408,1478,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,86.375,86.3841,90.9803,86.266,85.9234,85.9286,105.813,2.31985,3.92983,3.92964,3.82771,3.93205,3.93897,3.93887,4.18549,2.53824,3.35315,11.7248,30.556,28,2.8,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.66486,2.9991,2.17463,1.26502,0.778094,0.449545,0.566486,0.29991,0.167279,0.0903588,0.0518729,0.0280965,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.899729,29.345,2.10773,47.8107,20.4644,6.97005,2.62779,1.66603,1.83158,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.39215,25.0586,0.333854,2.77778,0.31218,2.36957,42.6523,0.568253,1.80035,0.531362,3.35021,60.3038,0.803422,0.819716,0.751264,3.79465,68.3038,0.910005,0.375271,0.850928,3.90576,70.3038,0.936651,0.26416,0.875844,3.90576,70.3038,0.936651,0.26416,0.875844,2.24284,1.79176,17.8605,17.8626,18.9228,22.4244,17.8358,17.7581,17.7593,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,35.221,35.2266,38.0824,47.7105,35.1541,34.9439,34.9471,0,0,24.5143,0,0,0,0,0,0,0,0,0,24.5143,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,11.3633,15.4666,14.0485,10.0136,6.43321,1.09031,0.0281714,0,12.143,16.5323,17.0407,12.9022,7.62144,3.20953,0.494825,0,18.6582,28.6105,33.4318,34.8084,22.8235,15.8496,3.49857,0,17.68,23.7855,22.9335,15.4685,8.20506,2.89339,0.526443,0,0.83519,0.804458,0.458979,-0.0187498,-0.448828,0,0,0,0.119658,0.476631,0.449732,0.442879,1.21114,0,0,0,0.587142,0.798361,0.684493,0.68652,0.518746,0,0,0,0.733149,0.871284,0.901786,0.996974,1.46339,0,0,0,0.11614,0.0893382,0.128905,0.245604,0.16067,0,0,0,0.346814,0.26678,0.549685,0.674071,1.66911,0,0,0,0.866818,0.666783,0.880973,1.36115,1.3653,0,0,0,0.53093,0.448153,0.965327,1.51694,1.71075,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,8.02863,7.99917,6.316,6.17904,6.15745,5.99928,5.97851,5.83877,20.8964,20.761,20.7382,20.5861,20.5788,20.4195,20.3973,20.2682,3.51523,3.45917,2.78516,2.64747,2.62646,2.46928,2.42897,2.30793,1.53567,1.42634,1.25066,1.22112,1.10075,1.00844,0.650986,0.411844,9.14562,8.49238,8,7.47202,7.26722,6,5.32434,4.63078,23.182,22.2119,21.9315,20.9,20.5795,19.2629,19.0463,18.0071,5.20937,4.74651,3.90696,3.6746,3.46,2.47,1.60634,1.08838,4.00392,3.18084,2.74263,2.2726,1.34073,1.17178,0.861872,0.600067,1,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.149192,0.6,2.03351,"99-04-7","M-TOLUIC ACID","3-Methylbenzoic acid","3-methylbenzoic acid","Cc1cc(ccc1)C(O)=O",-2.143,7418,"3-methylbenzoic acid","3-methylbenzoic acid","3-methylbenzoic acid","3-methylbenzoic acid","3-methylbenzoic acid","m-toluic acid","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H1H3(H910)","GPSDUZXPYCFOSQ-UHFFFAOYSA-N","C8H8O2",136.15,"CC1=CC(=CC=C1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/7418","Validation"
"Row392",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,7,0,0,0,0,7,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,137.14,8.06705,17,10,17,10,1,0,0,69.4869,28.1839,1.65788,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.6496,0.685271,16.9843,0.999077,17.3968,1.02334,21.472,1.26306,12.688,0.746351,46,154,74,6,230,22.5,486,1060,408,1718,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,85.1607,85.1731,91.8028,84.8959,84.5889,84.3504,105.58,2.31985,3.94752,3.94729,3.81499,3.95193,3.95836,3.96165,4.18898,2.61824,3.29759,14.1687,38.792,30,3,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.24221,2.78777,1.93062,1.13358,0.671701,0.382782,0.524221,0.278777,0.148509,0.0809698,0.0447801,0.0239239,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.836332,29.6336,2.10773,47.8107,16.8548,6.93158,2.60221,1.64616,1.80374,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.65788,28.1839,0.4056,2.42959,0.377449,2.74894,46.732,0.67253,1.33852,0.625852,3.49923,59.4869,0.856088,0.588235,0.79667,3.96982,67.4869,0.971218,0.117647,0.903809,3.96982,67.4869,0.971218,0.117647,0.903809,3.96982,67.4869,0.971218,0.117647,0.903809,2.24284,1.79176,17.5731,17.5759,19.1167,22.3727,17.5117,17.4419,17.3861,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,34.5033,34.5109,38.567,47.5797,34.3448,34.1546,34.015,0,0,24.5143,0,0,0,0,0,0,0,0,0,24.5143,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,11.4734,15.7009,14.2409,10.1779,6.71487,0.873637,0.0211285,0,11.379,15.4491,15.6829,11.3822,6.36315,2.49788,0.371119,0,18.2576,26.2984,32.2822,31.7353,20.7743,12.529,2.62392,0,17.3743,23.1243,22.0848,14.3463,7.17105,2.38877,0.394832,0,0.528398,0.387639,0.0710761,-0.509651,0.0753059,0,0,0,0.152515,0.536846,0.54535,0.496121,1.33088,0,0,0,0.779456,0.939078,0.799295,0.695623,0.524891,0,0,0,0.686131,0.840792,0.871815,0.978921,1.55115,0,0,0,0.138784,0.111997,0.161172,0.298806,0.147464,0,0,0,0.224911,0.158809,0.404572,0.373099,0.850597,0,0,0,0.840287,0.590253,0.710983,1.08625,0.805073,0,0,0,0.824441,1.01203,1.49898,2.35555,1.26988,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,8.02863,7.99917,7.0126,6.30601,6.16365,6.1443,5.97863,5.84754,20.8897,20.7483,20.7281,20.586,20.4301,20.4112,20.2751,15.5961,3.51523,3.45917,2.96189,2.76775,2.63018,2.60747,2.42924,2.31554,1.53189,1.42628,1.23454,1.21925,1.08024,0.650989,0.411847,-0.00788966,9.1469,8.55121,8,7.68823,7.26961,6.60994,5.32911,4.6792,23.1399,22.1192,21.8421,20.8963,19.4269,19.2108,18.1246,15.3803,5.21614,4.76405,3.97857,3.67474,3.46,2.77116,1.60953,1.1195,3.99002,3.15636,2.69562,2.26825,1.38184,0.95151,0.61556,0.596266,0,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,3,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,0.760107,0.6,1.13221,"99-05-8","3-AMINOBENZOIC ACID","Benzoic acid, 3-amino-","3-Aminobenzoic acid","Nc1cc(ccc1)C(O)=O",-1.366,7419,"3-aminobenzoic acid","3-aminobenzoic acid","3-aminobenzoic acid","3-aminobenzoic acid","3-azanylbenzoic acid","3-aminobenzoic acid","InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H8H2(H910)","XFDUHJPVQKIXHO-UHFFFAOYSA-N","C7H7NO2",137.14,"C1=CC(=CC(=C1)N)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/7419","Validation"
"Row393",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,7,0,0,0,0,7,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,137.14,8.06705,17,10,17,10,1,0,0,69.4869,28.1839,1.65788,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.6496,0.685271,16.9843,0.999077,17.3968,1.02334,21.472,1.26306,12.3891,0.72877,46,146,74,6,214,22.5,486,994,408,1606,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,82,82.0196,94.4253,81.3487,81.192,80.332,123.496,2.31985,4.01038,4.00997,3.77488,4.02274,4.02791,4.04338,4.4107,1.75343,3.18648,11.0581,56.5211,28.6667,2.86667,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.57311,2.87473,2.06566,1.19117,0.723965,0.415293,0.557311,0.287473,0.158897,0.0850837,0.0482643,0.0259558,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.86242,30.089,2.10773,47.8107,21.2193,6.90594,2.58519,1.63296,1.78532,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.65788,28.1839,0.4056,2.42959,0.377449,2.22561,37.8354,0.544497,1.86185,0.506705,3.21953,54.732,0.787659,0.867935,0.732991,3.69012,62.732,0.902789,0.397346,0.84013,3.57247,60.732,0.874007,0.514993,0.813345,3.57247,60.732,0.874007,0.514993,0.813345,2.24284,1.79176,16.9284,16.9326,19.6866,26.631,16.7898,16.7537,16.5728,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,33.214,33.2243,39.7067,56.4656,32.9009,32.7782,32.3886,0,0,24.5143,0,0,0,0,0,0,0,0,0,24.5143,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,11.8603,15.715,14.213,10.192,6.30705,0.915425,0,0,11.3036,15.6965,15.7832,11.6296,6.33007,2.38238,0,0,18.0562,28.0477,31.9073,33.4846,19.9004,13.1045,0,0,16.6745,22.4549,21.206,13.6455,6.51935,1.92779,0,0,0.746756,0.356771,-0.00138215,-0.493076,-0.317963,0,0,0,0.136941,0.532899,0.37538,0.471998,0.603136,0,0,0,0.566468,0.756261,0.555538,0.41429,0.077922,0,0,0,0.803987,0.865997,0.899951,1.03882,1.39403,0,0,0,0.05895,0.0796777,0.119745,0.188103,0.117148,0,0,0,0.346364,0.335709,0.733125,1.03793,2.28308,0,0,0,0.816665,0.556766,0.95943,1.19877,2.15545,0,0,0,0.7093,1.11217,1.63491,2.23477,1.25855,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,8.05442,7.99917,6.95715,6.30871,6.17,6.1449,5.99928,5.84791,20.8908,20.7508,20.728,20.5788,20.43,20.4067,20.2734,15.6559,3.55267,3.45918,2.87307,2.76777,2.63817,2.60745,2.46928,2.31601,1.53153,1.25271,1.23407,1.10762,1.00889,0.688081,0.529332,-0.100246,9.46394,8.49879,8,7.47534,7.2751,6,5.76951,4.66632,23.1272,22.0554,21.8437,20.5795,19.4397,19.1521,18.1197,16.7379,5.32033,4.82002,3.90803,3.67525,3.46,2.47,1.72827,1.10352,3.95292,2.92368,2.70854,1.89942,1.80074,1.17171,1.05431,0.595973,1,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.672177,0.6,1.33821,"99-08-1","3-NITROTOLUENE","3-Nitrotoluene","1-methyl-3-nitrobenzene","Cc1cc(ccc1)[N+]([O-])=O",-2.438,7422,"1-methyl-3-nitro-benzene","1-methyl-3-nitrobenzene","1-methyl-3-nitrobenzene","1-methyl-3-nitrobenzene","1-methyl-3-nitro-benzene","1-methyl-3-nitro-benzene","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H1H3","QZYHIOPPLUPUJF-UHFFFAOYSA-N","C7H7NO2",137.14,"CC1=CC(=CC=C1)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/7422","Validation"
"Row394",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,6,0,0,0,0,6,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138.127,8.63296,16,10,16,10,1,0,0,64,28.9804,1.81128,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.0558,0.69099,16.2588,1.01618,16.7368,1.04605,20.432,1.277,11.0263,0.689145,46,154,74,6,230,23,486,1060,408,1862,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,80.7857,80.8086,95.2479,79.9786,79.8575,78.7538,123.263,2.31985,4.02808,4.02762,3.76217,4.04262,4.0473,4.06616,4.41419,1.83343,3.13093,13.4487,93.099,30.6667,3.06667,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.15046,2.66341,1.82165,1.05973,0.62317,0.353318,0.515046,0.266341,0.140127,0.0756947,0.0415446,0.0220824,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.799022,30.3777,2.10773,47.8107,17.6096,6.86749,2.55972,1.61323,1.75789,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.81128,28.9804,0.45282,2.18872,0.41909,2.625,42,0.65625,1.375,0.607368,3.125,50,0.78125,0.875,0.723057,3.625,58,0.90625,0.375,0.838746,3.75,60,0.9375,0.25,0.867668,3.625,58,0.90625,0.375,0.838746,2.24284,1.79176,16.6367,16.6417,19.8783,26.5818,16.4603,16.4324,16.1924,0.785714,0.783479,-0.430391,-3.17609,0.83981,0.886248,0.942764,32.4877,32.5,40.1871,56.3397,32.0807,31.9786,31.4421,0,0,24.5143,0,0,0,0,0,0,0,0,0,24.5143,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,4,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,11.9704,15.9492,14.4053,10.3839,6.57476,0.684808,0,0,10.5396,14.6133,14.4254,10.1681,5.15691,1.75586,0,0,17.6555,25.7357,30.7577,30.4462,17.6771,9.6097,0,0,16.3688,21.7937,20.3573,12.514,5.60536,1.41294,0,0,0.495921,0.0876249,-0.26792,-0.333122,0.019661,0,0,0,0.186453,0.636823,0.456862,0.530679,0.683774,0,0,0,0.769508,0.890236,0.616439,0.366697,0.0671703,0,0,0,0.754382,0.829656,0.863384,1.02852,1.48604,0,0,0,0.0821063,0.10644,0.158301,0.23407,0.114959,0,0,0,0.227694,0.259132,0.673687,0.77448,1.4239,0,0,0,0.791607,0.442466,0.822218,0.893967,1.52547,0,0,0,0.911475,1.4183,1.92147,1.90732,1.02824,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,8.05442,7.99917,7.01262,6.95712,6.29736,6.14584,6.14169,5.84845,20.8833,20.7286,20.7278,20.4306,20.4299,20.2813,15.656,15.596,3.55267,3.45918,2.96203,2.87174,2.74855,2.61144,2.60078,2.317,1.53118,1.23646,1.23351,1.08641,0.688085,0.529334,-0.00788921,-0.100247,9.46434,8.5587,8,7.68935,7.27862,6.61145,5.7711,4.6934,23.0763,21.8894,21.8314,19.4882,19.4038,18.2659,16.7392,15.3803,5.32382,4.8402,3.98028,3.67539,3.46,2.7712,1.73093,1.12872,3.93584,2.87938,2.68185,1.89794,1.80379,1.16517,0.615101,0.592649,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,0.0428581,0.6,0.445157,"99-09-2","3-NITROANILINE","3-Nitroaniline","3-nitroaniline","Nc1cc(ccc1)[N+]([O-])=O",-2.061,7423,"3-nitroaniline","3-nitroaniline","3-nitroaniline","3-nitroaniline","3-nitroaniline","(3-nitrophenyl)amine","InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H7H2","XJCVRTZCHMZPBD-UHFFFAOYSA-N","C6H6N2O2",138.12,"C1=CC(=CC(=C1)[N+](=O)[O-])N","https://pubchem.ncbi.nlm.nih.gov/compound/7423","Validation"
"Row402",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,16,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.216,5.54678,26,10,25,9,0,0,0,122.211,32.2114,1.2389,2,0.0833333,4.96981,1.5,1.64375,10,32.4037,26.2,0.340298,15.0571,0.57912,24.9569,0.959879,25.1822,0.968546,32.112,1.23508,15.1598,0.583068,38,104,50,2,136,22,472,820,353,876,10.223,27.4955,131,2.91111,20.95,15.3476,131,-11.9885,150,7.67381,2.01957,131,300,15.3476,45,131,123.375,123.384,127.98,123.266,122.923,122.929,142.813,3.49986,2.66689,2.6667,2.56476,2.66911,2.67603,2.67593,2.92254,2.30213,3.47935,12.3074,68.4015,26,2.6,7.98313,4.71874,3.58145,2.26174,1.55259,0.955342,0.798313,0.524305,0.358145,0.226174,0.17251,0.159224,6.76124,3.94712,2.61251,1.62351,1.08821,0.535626,0.676124,0.438568,0.261251,0.162351,0.120912,0.0892709,7.98313,4.71874,3.58145,2.26174,1.55259,0.955342,1.31571,29.4672,2.04835,40.3614,23.2193,9.63636,5.42348,4.16751,5.22626,79,47,4.7,0.76,4.96,17,92,18,0.517143,0.292527,0.151157,0.0690504,1,2,0.664386,1.84644,2.40281,5.31803,108.126,696.662,2.24644,3.28617,1.68548,3.36909,2.36644,1.6002,26.7439,0.804241,1.15502,2.46131,1.2389,32.2114,0.263571,3.46154,0.263571,2.06185,53.6081,0.43865,2.63859,0.43865,2.95006,76.7017,0.627614,1.75038,0.627614,3.25776,84.7017,0.693075,1.44268,0.693075,3.25776,84.7017,0.693075,1.44268,0.693075,3.25776,84.7017,0.693075,1.44268,0.693075,2.13578,0.00000000000000266454,25.7955,25.7973,26.7398,29.9154,25.7736,25.7048,25.7059,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,51.0909,51.0961,53.7165,62.6926,51.0297,50.8374,50.8403,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,10,9,6,1,0,0,0,0,12,11,8,1,0,0,0,0,55,64,1.16364,0.101479,18.5006,10.4115,10.4115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,39,84,177,380,718,10,18,0,58,0,222,11.0347,13.6908,13.9306,13.2166,10.1955,3.48936,0.630301,0.0633856,13.9568,19.3223,21.3753,20.2061,16.835,10.7117,4.33703,1.11336,25.14,44.8261,59.9054,60.0262,54.4022,45.4363,21.3549,7.87177,14.3391,19.8892,21.9125,20.4222,16.6465,10.285,4.54569,1.1845,0.80018,0.806402,0.684704,0.650639,0.243453,0.991286,0,0,0.717844,0.606036,0.578833,0.702324,1.03822,2.4122,0,0,0.869415,0.748235,0.685236,0.76885,0.82321,2.08611,0,0,0.856822,0.934332,0.951707,1.00244,1.19217,1.11459,0,0,0.0791307,0.058848,0.0649598,0.0790904,0.030742,0,0,0,0.0936624,0.25077,0.567977,0.696891,1.15606,0,0,0,0.26721,0.449728,0.71875,0.946558,1.11866,0,0,0,1.02613,0.483996,0.78824,0.875822,1.10149,0,0,0,2,1.11111,0.625,0.4,0.0555556,0,0,0,0,0,0.222222,0.123457,0.0694444,0.0444444,0.00617284,0,0,0,0,0,0.465741,8.02863,7.99917,6.20352,6.14625,6.1011,5.999,5.98505,5.88853,20.7861,20.7257,20.6862,20.5839,20.5785,20.4744,20.4313,20.3795,3.5152,3.45917,2.67135,2.61625,2.56778,2.469,2.44203,2.35292,1.21025,1.1378,1.063,0.975916,0.915752,0.873601,0.650828,0.411599,9.11337,8,7.85877,7.41421,6.83847,6,5.52433,4.7578,22.6182,21.9937,21.6698,20.8145,20.5795,19.6544,19.1653,18.6255,5.0205,4.22189,3.88421,3.46,3.25184,2.47,1.88271,1.10408,3.34077,2.58676,2.47821,1.71902,1.21984,1.064,0.600402,0.579787,2,4,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,6,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.149192,0,2.06007,"99-66-1","VALPROIC ACID","Valproic acid","C8H16O2","CCCC(CCC)C(O)=O",-1.858,3121,"2-propylpentanoic acid","2-propylpentanoic acid","2-propylpentanoic acid","2-propylpentanoic acid","2-propylpentanoic acid","2-propylvaleric acid","InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H3-6H21-2H3(H910)","NIJJYAXOARWZEE-UHFFFAOYSA-N","C8H16O2",144.21,"CCCC(CCC)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/3121","Validation"
"Row404",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,8,0,0,0,0,8,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152.152,8.00799,19,11,19,11,1,0,0,80.7106,27.9557,1.47135,3,0.0340207,6.76157,1.69231,1.84908,13,36.8545,29.0909,0.31334,12.9582,0.682008,19.0667,1.00351,19.4737,1.02493,24.104,1.26863,14.6748,0.772359,50,182,78,6,260,25,653,1407,561,2327,11.0944,17.5784,160,2.90909,25.9762,19.1452,128.667,0,188.5,9.57262,2.04058,256,821,9.6627,37.7429,397,116.625,116.655,131.914,116.263,115.126,115.143,175.021,2.26765,3.48683,3.48654,3.32863,3.49027,3.501,3.50084,3.83544,2.06481,3.82087,15.2709,53.1847,31.5,2.86364,8.26758,5.23638,4.40548,3.5092,2.18823,1.62847,0.751599,0.476035,0.314677,0.219325,0.136764,0.0904706,6.07311,3.11147,2.03846,1.2884,0.715364,0.431163,0.552101,0.282861,0.145604,0.0805251,0.0447103,0.0239535,8.26758,5.23638,4.40548,3.5092,2.18823,1.62847,0.848583,33.6883,2.2406,54.6134,23.2989,7.92003,3.28048,1.86692,2.36196,113,59,5.36364,0.942149,5.00826,21,89,19,0.564069,0.324322,0.140047,0.0744801,0.75,2,0.628988,1.98083,2.51178,5.58416,138.148,893.466,2.84535,3.43012,1.93626,3.94379,2.51072,1.6572,17.4661,0.449292,0.653968,1.3459,1.47135,27.9557,0.34637,2.77657,0.325265,2.54233,48.3042,0.598487,1.7056,0.562019,3.36609,63.9557,0.792408,0.881836,0.744124,3.57662,67.9557,0.841968,0.67131,0.790664,3.57662,67.9557,0.841968,0.67131,0.790664,3.57662,67.9557,0.841968,0.67131,0.790664,2.25087,1.79176,22.0194,22.0258,25.295,34.6373,21.9428,21.7024,21.7061,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,43.2889,43.3038,50.9453,73.2178,43.1095,42.5465,42.555,0,0,29.5619,0,0,0,0,0,0,0,0,0,29.5619,0,0,0,0,0,0,0,14,16,16,18,14,8,2,0,0,41.25,60.375,97.3125,87.75,62.4375,15.1875,0,0,110,415.813,3.78011,3.44818,21.3846,11.1676,11.4342,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,55,124,277,625,1128,11,22,0,78,0,334,13.0274,17.2143,16.8208,11.6176,7.22674,5.34621,1.84964,0.419283,12.5726,16.6609,17.0296,13.2004,8.81032,5.92958,3.01501,1.10594,20.4599,31.5366,34.2034,35.5807,23.3583,18.5894,12.0745,4.86543,17.8158,23.3734,22.3161,15.2391,10.0974,6.7718,3.21059,1.04198,0.730302,0.721016,0.298109,-0.0481598,-0.097611,0.327614,-0.172564,0,0.188584,0.230114,0.402144,0.667718,0.83926,0.241896,3.07854,0,0.493147,0.598543,0.513598,0.715441,1.05522,0.40976,1.40526,0,0.744535,0.805596,0.917525,0.955565,0.921882,1.55173,1.7068,0,0.124334,0.124546,0.135632,0.190169,0.286945,0.0813166,0.0876653,0,0.486697,0.339235,0.827945,0.712285,0.503795,0.987747,2.12843,0,0.724236,0.687668,0.907697,0.867835,1.27366,2.24347,1.51091,0,0.6855,0.670087,1.20155,1.59269,1.53931,0.175773,0.591084,0,2.5,1.55556,0.5,0.382222,0.263889,0.0808163,0,0,0,0,0.25,0.155556,0.05,0.0382222,0.0263889,0.00808163,0,0,0,0,0.528248,8.02915,8.00607,8.00369,6.30766,6.16283,6.148,5.99505,5.97782,20.8897,20.7486,20.7275,20.5868,20.5806,20.4295,20.4116,20.275,3.51601,3.4727,3.46837,2.77513,2.62791,2.618,2.46043,2.42733,1.42633,1.232,1.22514,1.09143,1.08134,0.646112,0.626287,0.412071,9.22461,8.78592,8.27874,8.0696,7.22474,7.00831,5.74797,5.18033,23.1369,22.142,21.8042,20.9779,20.6747,19.3548,19.2588,18.1108,5.24847,4.87353,4.12803,3.85467,3.69474,3.09591,2.06392,1.4297,3.99657,3.23267,2.60674,2.44594,1.65482,1.36476,0.958946,0.899526,1,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.108058,0.545455,1.46573,"99-76-3","4-HYDROXY METHYL BENZOATE","Methylparaben","methyl 4-hydroxybenzoate","COC(=O)c1ccc(O)cc1",-1.784,7456,"methyl 4-hydroxybenzoate","4-hydroxybenzoic acid methyl ester","methyl 4-hydroxybenzoate","methyl 4-hydroxybenzoate","methyl 4-oxidanylbenzoate","methylparaben","InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-59H1H3","LXCFILQKKLGQFO-UHFFFAOYSA-N","C8H8O3",152.15,"COC(=O)C1=CC=C(C=C1)O","https://pubchem.ncbi.nlm.nih.gov/compound/7456","Validation"
"Row409",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,7,0,0,0,0,7,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,137.14,8.06705,17,10,17,10,1,0,0,69.4869,28.1839,1.65788,3,0.0481125,6.06843,1.66667,1.83463,11,31.6011,24,0.315837,11.6496,0.685271,16.9843,0.999077,17.3968,1.02334,21.472,1.26306,12.3891,0.72877,46,146,72,6,212,22.5,498,1016,420,1642,9.95039,14.9666,120,2.66667,22.6,17.0619,93.3333,0,131,8.53095,1.73965,204,628,7.78571,29.3143,314,84,84.0196,96.4253,83.3487,83.192,82.332,125.496,2.2599,3.90413,3.90374,3.67861,3.91595,3.92093,3.93571,4.28815,1.765,3.14556,10.9092,57.0401,28.6667,2.86667,7.56048,4.69838,4.26397,3.00332,1.95253,1.44914,0.756048,0.469838,0.327998,0.214523,0.139466,0.090571,5.57311,2.87473,2.06221,1.22262,0.654683,0.428424,0.557311,0.287473,0.158631,0.0873298,0.0467631,0.0267765,7.56048,4.69838,4.26397,3.00332,1.95253,1.44914,0.86242,30.089,2.11949,47.5281,21.2193,6.90594,2.58519,1.63296,1.78532,88,46,4.6,1,4,18,60,14,0.577143,0.307436,0.128965,0.0722171,1,2,0.664386,1.97095,2.34422,5.30562,105.49,636.675,2.44644,3.2956,1.84644,3.79972,2.32909,1.58978,16.6431,0.524762,0.751419,1.59711,1.65788,28.1839,0.4056,2.42959,0.377449,2.22561,37.8354,0.544497,1.86185,0.506705,2.98423,50.732,0.730094,1.10323,0.679421,3.21953,54.732,0.787659,0.867935,0.732991,3.21953,54.732,0.787659,0.867935,0.732991,3.21953,54.732,0.787659,0.867935,0.732991,2.23607,1.79176,17.4472,17.4514,20.2083,27.1446,17.3082,17.272,17.0905,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,34.2515,34.2619,40.7503,57.4927,33.9377,33.8148,33.424,0,0,26.3238,0,0,0,0,0,0,0,0,0,26.3238,0,0,0,0,0,0,0,13,14,14,16,12,4,0,0,0,38.25,57.375,92.8125,81,45.5625,0,0,0,93,363.5,3.9086,3.05002,19.3857,10.1734,10.4808,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,113,250,563,1019,10,20,0,72,0,308,11.8603,15.715,14.213,9.20058,4.58547,2.95767,0.670722,0,11.3036,15.6965,15.7832,11.3662,5.238,2.22937,1.50845,0,18.0562,28.0477,31.9073,33.4683,19.0309,6.1298,7.86041,0,16.6745,22.4549,21.206,13.2599,5.57315,2.10996,1.14972,0,0.746756,0.356771,-0.00138215,-0.451107,-0.535573,-0.205011,0,0,0.136941,0.473161,0.667091,0.183983,0.120229,0.909859,0,0,0.566468,0.731598,0.704233,0.230125,0.102089,0.10484,0,0,0.803987,0.863723,0.937267,1.0234,1.02314,1.62855,0,0,0.05895,0.0833165,0.0982626,0.191974,0.258758,0.0230973,0,0,0.346364,0.37517,0.625311,0.965737,1.27543,3.72504,0,0,0.816665,0.652347,0.598058,1.07127,1.70068,4.10804,0,0,0.7093,1.11217,1.63491,2.10477,2.21712,0.698791,0,0,2.5,1.33333,0.5,0.382222,0.236111,0,0,0,0,0,0.277778,0.148148,0.0555556,0.0424691,0.0262346,0,0,0,0,0,0.550185,8.05442,7.99917,6.95715,6.30882,6.16732,6.148,5.9983,5.85,20.8908,20.7512,20.7275,20.579,20.4295,20.4071,20.2734,15.6559,3.55267,3.45918,2.87297,2.76844,2.62843,2.618,2.46695,2.32,1.53,1.25467,1.232,1.10783,1.00888,0.688079,0.529331,-0.100246,9.46352,8.50051,8,7.50254,7.22474,6.13913,5.60655,4.77526,23.126,22.0857,21.8042,20.6042,19.3548,19.2272,18.115,16.7381,5.31691,4.83081,3.87494,3.69474,3.46,2.51036,1.61038,1.24526,3.95051,2.98607,2.60674,1.96798,1.79919,1.14232,1.06239,0.594475,1,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.672177,0.6,1.33821,"99-99-0","P-NITROTOLUENE","4-Nitrotoluene","1-methyl-4-nitrobenzene","Cc1ccc(cc1)[N+]([O-])=O",-2.492,7473,"1-methyl-4-nitro-benzene","1-methyl-4-nitrobenzene","1-methyl-4-nitrobenzene","1-methyl-4-nitrobenzene","1-methyl-4-nitro-benzene","1-methyl-4-nitro-benzene","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H1H3","ZPTVNYMJQHSSEA-UHFFFAOYSA-N","C7H7NO2",137.14,"CC1=CC=C(C=C1)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/7473","Validation"
"Row416",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,10,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106.17,5.89831,18,8,18,8,1,0,0,75.0586,17.8394,0.991076,1,0.0721688,5.2575,1.84615,1.92936,7,22.0622,16,0.338815,11.5172,0.639844,16.8078,0.933769,17.004,0.944669,21.728,1.20711,13.4211,0.745614,34,66,44,4,85,16,280,402,234,429,7.80445,4.69042,64,2.28571,15.7833,12.5333,48.1667,0,61,6.26667,1.48103,124,368,4.39524,16.2571,184,49,49,49,49,49,49,49,2.12502,4.21212,4.21212,4.21212,4.21212,4.21212,4.21212,4.21212,0.360278,0.162037,1.23444,18.0084,15.1667,1.89583,5.81999,3.93185,2.91228,2.3021,1.59539,1.10517,0.727499,0.491481,0.323587,0.23021,0.159539,0.110517,5.09386,2.97134,1.83915,1.25107,0.713713,0.4071,0.636732,0.371418,0.20435,0.125107,0.0713713,0.04071,5.81999,3.93185,2.91228,2.3021,1.59539,1.10517,1.11425,23.5911,1.98858,32.4553,12.3904,5.35927,2.50894,1.35309,1.68076,60,31,3.875,0.65625,2,12,32,10,0.525,0.30119,0.145251,0.0677907,0.666667,2,0.75,1.56128,2.05965,4.64228,57.6702,297.106,2.15564,2.97819,1.54879,3.3891,2.17157,1.41364,12.0012,0.573358,0.796266,1.78218,0.991076,17.8394,0.237672,3.17885,0.225639,1.67943,30.2297,0.402748,2.4905,0.382356,2.7744,49.9392,0.665336,1.39552,0.631649,3.19716,57.5489,0.766719,0.972765,0.727898,3.35021,60.3038,0.803422,0.819716,0.762743,3.35021,60.3038,0.803422,0.819716,0.762743,2.13578,1.79176,12.7681,12.7681,12.7681,12.7681,12.7681,12.7681,12.7681,0.00000000000000355271,0.00000000000000888178,0.00000000000000355271,0.00000000000000355271,0.00000000000000355271,0.00000000000000355271,0.00000000000000355271,25.5363,25.5363,25.5363,25.5363,25.5363,25.5363,25.5363,0,0,18.7905,0,0,0,0,0,0,0,0,0,18.7905,0,0,0,0,0,0,0,9,10,10,10,4,2,0,0,0,27.75,41.625,62.4375,25.3125,15.1875,0,0,0,61,208.813,3.42316,1.66666,15.6927,8.18667,8.57634,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,17,36,77,164,351,661,8,16,0,52,0,208,8.83922,10.4548,8.66494,4.65085,2.00765,0.392029,0.0211285,0,11.5172,15.474,14.9197,10.6723,6.35338,2.39653,0.371119,0,17.3522,28.3974,33.5156,27.7664,21.7831,10.738,2.62392,0,16.5912,22.0139,20.3089,13.4687,7.73621,2.82929,0.394832,0,1.03867,1.02127,0.861069,0.572703,0.572703,0,0,0,0.567901,0.413857,0.775324,1.1966,1.34405,0,0,0,0.763764,0.699698,0.946012,1.27504,1.3902,0,0,0,0.94003,0.931906,1.0141,1.13749,1.18068,0,0,0,0.0169343,0.0279551,0.0304126,0.0580605,0.077414,0,0,0,0.15869,0.261964,0.284994,0.544079,0.725439,0,0,0,0.396003,0.653718,0.711188,1.35772,1.8103,0,0,0,0.0482745,0.128732,0.220684,0.386196,0.386196,0,0,0,1,0.444445,0.1875,0.151111,0.0625,0,0,0,0,0,0.142857,0.0634921,0.0267857,0.0215873,0.00892857,0,0,0,0,0,0.263651,6.31092,6.17734,6.148,6.08889,5.91001,5.85,5.82078,5.69406,20.8904,20.7568,20.7275,20.6684,20.4895,20.4295,20.4003,20.2736,2.78092,2.64734,2.618,2.55889,2.38001,2.32,2.29078,2.16406,1.68827,1.53732,1.53,1.25601,1.232,1.15788,1.08059,0.937921,8.54336,7.57082,7.22474,6.75091,5.24909,4.77526,4.42918,3.45664,23.1229,22.1503,21.8042,21.3304,19.8286,19.3548,19.0087,18.0361,5.01336,4.04082,3.69474,3.22091,1.71909,1.24526,0.899184,0.0733577,3.91022,2.87091,2.60674,1.91524,1.18378,0.45391,0.310498,0.157255,1,1,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.946395,0.75,2.94167,"100-41-4","ETHYLBENZENE","Ethylbenzene","C8H10","CCc1ccccc1",-2.798,7500,"ethylbenzene","ethylbenzene","ethylbenzene","ethylbenzene","ethylbenzene","ethylbenzene","InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H2H21H3","YNQLUTRBYVCPMQ-UHFFFAOYSA-N","C8H10",106.16,"CCC1=CC=CC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/7500","Validation"
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"Row450",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,8,0,0,0,0,8,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,120.153,7.06782,17,9,17,9,1,0,0,69.4869,21.4869,1.26393,2,0.0589256,5.66296,1.74194,1.87614,9,26.799,20,0.33101,11.5286,0.678151,16.3529,0.961938,16.6397,0.978804,20.92,1.23059,13.4267,0.789805,40,114,58,5,141,19,381,721,319,989,8.90921,8,90,2.5,19.0667,14.7476,68,0,93.5,7.37381,1.54422,162,487,5.8381,22.1238,247,65.125,65.1275,66.4145,65.0945,64.9986,65,72.2315,2.1804,4.05856,4.05846,4.00738,4.05967,4.06314,4.06309,4.21554,1.15333,3.11778,6.23556,28.7721,22.3333,2.48148,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.743359,0.480633,0.321286,0.226065,0.14478,0.0981267,5.295,2.84574,2.02853,1.21343,0.64502,0.453956,0.588333,0.316194,0.184412,0.101119,0.0537517,0.0324254,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.948582,26.6613,2.05584,39.7458,14.9197,6.02275,2.44797,1.3924,1.63817,77,40,4.44444,0.938272,3.33333,16,36,12,0.551852,0.30822,0.136106,0.0784235,1,2,0.704428,1.97494,2.25014,4.98604,81.0049,448.744,2.72548,3.14264,1.65774,3.70242,2.29593,1.50762,12.6828,0.47976,0.68231,1.44891,1.26393,21.4869,0.309222,2.82353,0.28776,1.87513,31.8772,0.458752,2.21233,0.426912,2.86659,48.732,0.701312,1.22088,0.652637,2.79334,47.4869,0.683393,1.29412,0.635962,3.33718,56.732,0.816442,0.750287,0.759776,3.33718,56.732,0.816442,0.750287,0.759776,2.19399,1.79176,15.0621,15.0627,15.3905,16.9114,15.0544,15.0301,15.0305,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,29.8742,29.8762,30.8994,35.6033,29.85,29.7741,29.7753,0,0,22.5619,0,0,0,0,0,0,0,0,0,22.5619,0,0,0,0,0,0,0,11,12,12,14,8,2,0,0,0,35.25,52.875,86.0625,64.125,30.375,0,0,0,77,312.188,4.05438,2.65185,17.5496,9.17677,9.51947,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.0034,12.472,11.3566,6.30083,2.96173,1.66773,0.35649,0,11.5286,15.558,15.7114,10.797,4.86155,2.12167,1.12534,0,16.8826,26.5575,30.2554,31.1317,17.5083,5.1417,6.55413,0,17.1143,22.862,21.6267,13.0613,5.37504,2.20873,0.865358,0,0.875658,0.867292,0.576932,0.00248699,-0.169883,-0.340508,0,0,0.176692,0.58047,0.768548,0.142781,0.953805,0.824661,0,0,0.562343,0.851036,0.874144,0.364963,0.966552,0.103859,0,0,0.84129,0.882654,0.994455,1.06779,1.11611,1.7334,0,0,0.0553303,0.0550954,0.0623991,0.151257,0.216154,0.0212082,0,0,0.434481,0.260402,0.36607,0.936808,0.527003,3.28653,0,0,0.89,0.619265,0.53755,1.48904,1.16955,3.69692,0,0,0.37606,0.340396,0.752121,1.60232,1.69227,1.29807,0,0,2,0.888889,0.25,0.342222,0.118056,0,0,0,0,0,0.25,0.111111,0.03125,0.0427778,0.0147569,0,0,0,0,0,0.449896,8.02188,6.31596,6.18604,6.148,6.01947,5.96171,5.85,5.80859,20.8962,20.7679,20.7275,20.6097,20.5539,20.4295,20.3905,20.2683,3.50318,2.7853,2.65425,2.618,2.48422,2.42024,2.32,2.27676,1.56184,1.53,1.41835,1.2379,1.232,1.09968,1.00844,0.41396,8.90549,8.4689,7.51075,7.22474,6.09448,5.34707,4.77526,4.27537,23.1742,22.2613,21.8042,21.0038,20.3944,19.3548,18.9704,18.0048,5.12261,4.58181,3.84444,3.69474,2.52058,1.64013,1.24526,0.707744,3.983,3.125,2.60674,2.199,1.27308,1.1362,0.718204,0.157255,1,0,0,0,0,0,0,4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.848216,0.666667,2.1023,"104-87-0","P-TOLUALDEHYDE","4-Methylbenzaldehyde","4-methylbenzaldehyde","Cc1ccc(C=O)cc1",-1.724,7725,"4-methylbenzaldehyde","4-methylbenzaldehyde","4-methylbenzaldehyde","4-methylbenzaldehyde","4-methylbenzaldehyde","4-methylbenzaldehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","C8H8O",120.15,"CC1=CC=C(C=C1)C=O","https://pubchem.ncbi.nlm.nih.gov/compound/7725","Validation"
"Row453",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,10,0,0,0,0,5,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,102.135,6.00793,17,7,16,6,0,0,0,69.4869,22.6579,1.33282,1,0.204124,3.17805,1.44828,1.57461,5,18.4473,14.2857,0.409635,9.9468,0.585106,16.6157,0.977393,16.8016,0.988331,21.264,1.25082,9.98308,0.58724,24,98,24,1,116,16,182,385,122,369,6.94616,9.21954,50,2.38095,11.6167,9.2,50,-6.69468,49.5,4.6,2.19508,50,99,9.2,21,50,41,41.0175,49.8421,40.7907,40.133,40.1429,74.6996,2.83182,3.37339,3.37279,3.04123,3.38061,3.40314,3.4028,4.11761,1.78935,3.18958,8.48333,16.8776,19.1667,2.7381,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,0.814096,0.551343,0.383683,0.29568,0.232308,0.204124,4.73071,2.46469,1.15857,0.594,0.26305,0.102062,0.675816,0.410782,0.193096,0.1188,0.0876832,0.102062,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,1.23235,21.334,1.72321,21.1945,13.6515,6.63636,3.81378,3.4672,3.61566,45,28,4,0.571429,2.61224,10,30,9,0.5,0.267177,0.0950448,0.0219156,0.666667,2,0.802101,1.55666,2.13593,4.21617,44.8546,210.809,2.80735,2.77331,1.37878,2.84912,2.20511,1.28857,14.7417,0.825971,1.15881,2.45966,1.33282,22.6579,0.326075,2.75464,0.326075,1.89809,32.2676,0.46437,2.18937,0.46437,2.93983,49.9771,0.719231,1.14763,0.719231,3.17512,53.9771,0.776796,0.91234,0.776796,3.29277,55.9771,0.805578,0.794693,0.805578,3.29277,55.9771,0.805578,0.794693,0.805578,1.96962,0.000000000000000666134,12.3221,12.3271,14.8475,22.0412,12.2628,12.0765,12.0793,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,24.1442,24.1556,29.9318,46.9442,24.0082,23.5808,23.5872,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,5,3,1,0,0,0,0,0,7,4,1,0,0,0,0,0,28,34,1.21429,0.0676529,12.6654,7.51655,7.51655,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,23,46,89,178,361,7,12,0,36,0,126,7.83534,9.05743,7.28275,4.81379,2.20275,0.588044,0.0633856,0,8.66159,10.3684,9.14732,7.1881,5.76624,3.59479,1.11336,0,16.5547,29.0046,30.5447,20.4279,17.781,16.107,7.87177,0,8.92287,10.6239,9.16863,6.76048,5.62479,3.75602,1.1845,0,0.543916,0.527166,0.405512,0.532344,0.982971,0,0,0,0.566869,0.135916,0.389176,1.17355,2.39294,0,0,0,0.66467,0.260822,0.475403,1.15474,2.15207,0,0,0,0.869774,1.00226,1.00618,1.03848,1.07889,0,0,0,0.105883,0.0554771,0.0453483,0.0150925,0,0,0,0,0.357048,1.01662,1.29377,0.775419,0,0,0,0,0.450431,1.25143,1.51045,0.877976,0,0,0,0,1.57913,0.901507,1.15412,0.708283,0,0,0,0,1.5,0.666667,0.25,0.08,0,0,0,0,0,0,0.25,0.111111,0.0416667,0.0133333,0,0,0,0,0,0,0.416111,8.02875,8.003,6.14316,6.10739,5.98459,5.88766,5.84545,0,20.7311,20.6901,20.5835,20.4703,20.4334,14.708,14.7014,0,3.5154,3.467,2.60777,2.57465,2.44121,2.35551,2.30846,0,1.4662,1.18348,1.15826,0.968359,0.944538,0.629291,0.411882,0,9.19618,8.31374,7.1442,6.72599,5.51334,4.84653,4.26004,0,22.1236,21.6524,20.8151,19.6724,19.2807,14.6092,14.1644,0,5.05533,4.08301,3.468,2.97379,1.85046,1.26177,0.577644,0,3.21344,2.32842,1.78359,1.17661,0.799846,0.338559,0.151867,0,2,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.80735,-0.668418,0,0.995611,"105-37-3","ETHYL PROPIONATE","Ethyl propionate","ethyl propanoate","CCC(=O)OCC",-0.726,7749,"ethyl propanoate","propanoic acid ethyl ester","ethyl propanoate","ethyl propanoate","ethyl propanoate","propionic acid ethyl ester","InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H21-2H3","FKRCODPIKNYEAC-UHFFFAOYSA-N","C5H10O2",102.13,"CCC(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/7749","Validation"
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"Row472",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,5,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128.56,9.8892,13,8,13,8,1,0,1,48.1057,20.9863,1.61433,2,0.0833333,4.96981,1.71429,1.86121,7,21.8258,15.5,0.327327,9.56426,0.735712,12.9843,0.998793,13.0891,1.00685,16.088,1.23754,12.407,0.954381,36,93.6049,52,5,132.653,17.3333,272,489.16,222,608.333,7.66272,6.48074,62,2.21429,16.0333,12.7667,44.6667,0,57.5,6.38333,1.14039,122,349,4.22381,15.9333,182,40.1691,40.0819,46.584,43.0636,42.535,43.3849,49.5161,2.19238,4.60601,4.60797,4.43657,4.53525,4.54907,4.52633,4.71275,1.31123,2.77484,5.54968,25.5174,18.679,2.33488,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.747891,0.473462,0.336504,0.230453,0.142675,0.108728,4.89051,2.61192,1.91285,1.0786,0.567079,0.403324,0.611314,0.32649,0.191285,0.10786,0.0567079,0.0336103,5.64979,3.59524,3.09288,2.11208,1.31564,1.11506,0.97947,26.4789,1.92449,33.3725,14,5.60145,2.15699,1.48997,1.51028,58,30,3.75,0.75,2.25,14,12,6,0.566667,0.288462,0.12194,0.0797246,0.666667,2,0.75,1.5,1.99054,4.64946,55.7352,288.266,0.811278,2.98085,1.5,3.31128,2.11673,1.41609,12.0231,0.596761,0.82341,1.84795,1.61433,20.9863,0.436254,2.08611,0.403583,2.31582,30.1057,0.625824,1.38462,0.578956,2.77736,36.1057,0.750549,0.923077,0.694341,3.08505,40.1057,0.8337,0.615385,0.771264,3.08505,40.1057,0.8337,0.615385,0.771264,3.08505,40.1057,0.8337,0.615385,0.771264,2.17009,1.79176,10.3015,10.2774,12.1747,13.1867,11.1331,10.9777,11.2293,0.897059,0.91048,-0.0898497,-0.540937,0.451759,0.533078,0.402322,19.706,19.6443,24.4393,26.9144,21.8144,21.4224,22.0562,0,0,18.8,0,0,0,0,0,0,0,0,0,18.8,0,0,0,0,0,0,0,10,10,10,12,4,0,0,0,0,29.25,43.875,72.5625,30.375,0,0,0,0,62,214.563,3.46069,1.72021,15.5328,8.18817,8.59814,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,38,84,180,394,730,8,16,0,56,0,232,10.7312,15.3227,13.1397,5.53439,4.04382,0.247708,0,0,9.46394,12.7768,11.6461,5.68096,1.62629,0.383675,0,0,13.7797,19.8745,24.663,16.9426,6.29397,1.24192,0,0,15.8702,21.6365,19.3411,9.02173,2.35545,0.789324,0,0,0.440573,0.458631,0.479269,0.530863,-1.39546,0,0,0,0.290825,0.698225,1.02311,-0.0394145,0.612036,0,0,0,0.840641,0.95303,1.01051,0.383049,0.496469,0,0,0,0.15335,0.265948,0.346499,0.368772,1.93351,0,0,0,0.576819,0.832183,1.18427,2.29132,2.71683,0,0,0,0.201059,0.251522,0.135277,0.0200933,0.00187761,0,0,0,0.798727,0.540175,0.179294,1.12156,1.20453,0,0,0,0.396998,0.635196,0.907423,1.58799,6.24604,0,0,0,2,0.888889,0.25,0.302222,0,0,0,0,0,0,0.285714,0.126984,0.0357143,0.0431746,0,0,0,0,0,0,0.491587,17.0011,8.00612,6.30152,6.148,6.14551,5.85,5.8478,5.69995,22.4559,20.8815,20.7275,20.7259,20.4295,20.4282,20.2799,14.7081,3.47275,3.29586,2.76578,2.618,2.60758,2.32,2.31239,2.16763,2.32859,1.68408,1.53,1.52953,1.23523,1.232,1.08548,0.646105,17.0924,8.79618,8.05463,7.22474,6.91112,4.77526,4.64708,3.49855,23.3385,22.637,21.8042,21.5251,19.3548,19.3209,18.1265,14.5294,5.13019,4.39871,3.69474,3.44888,2.76516,1.24526,0.95842,0.081364,3.99906,3.14982,2.60674,2.05834,1.21784,0.83851,0.320888,0.157255,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.0230994,0.75,2.12714,"106-48-9","4-CHLOROPHENOL","4-Chlorophenol","4-chlorophenol","Oc1ccc(Cl)cc1",-0.729,4684,"4-chlorophenol","4-chlorophenol","4-chlorophenol","4-chlorophenol","4-chloranylphenol","4-chlorophenol","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-48H","WXNZTHHGJRFXKQ-UHFFFAOYSA-N","C6H5ClO",128.55,"C1=CC(=CC=C1O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/4684","Validation"
"Row476",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,14,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,130.189,5.6604,23,9,22,8,0,0,0,104.042,29.0875,1.26467,1,0.102062,4.56435,1.54286,1.66055,7,28.5626,24.4444,0.412011,13.3537,0.580595,22.1765,0.964194,22.3887,0.97342,28.496,1.23896,13.4342,0.584096,32,106,32,1,116,20,400,719,304,763,9.53144,15.2643,110,3.05556,17.0262,12.7786,110,-11.2536,137.5,6.38929,3.16514,110,275,12.7786,36,110,99.75,99.7682,108.961,99.532,98.8468,98.8571,135.48,2.87662,2.44064,2.44035,2.28108,2.44411,2.45493,2.45477,2.80819,1.76069,3.4644,9.0613,33.8414,22.1667,2.46296,7.11288,4.30806,3.0092,1.9974,0.946923,0.535075,0.79032,0.538508,0.37615,0.285343,0.189385,0.133769,6.14492,3.37716,2.03324,1.21213,0.6214,0.299231,0.682769,0.422145,0.254155,0.173161,0.12428,0.0748077,7.11288,4.30806,3.0092,1.9974,0.946923,0.535075,1.26643,27.5411,2.04216,31.7892,16.5293,8.63636,5.76732,5.50838,5.53429,85,50,5.55556,0.938272,4.49383,18,58,16,0.5,0.258289,0.0940476,0.0444379,0.75,2,0.704428,1.97494,2.61392,4.94587,94.1013,544.046,2.9477,3.13693,1.22439,3.25,2.59876,1.49003,22.8272,0.667385,1.02511,1.78717,1.26467,29.0875,0.279575,3.25889,0.279575,1.77126,40.739,0.391563,2.7523,0.391563,2.97966,68.5322,0.658697,1.5439,0.658697,3.24053,74.5321,0.716367,1.28303,0.716366,3.76227,86.5321,0.831705,0.761295,0.831705,3.76227,86.5321,0.831705,0.761295,0.831705,2,0.00000000000000155431,23.0487,23.053,25.2505,31.7986,22.9976,22.8373,22.8397,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,45.5974,45.6074,50.7379,66.4589,45.4777,45.1023,45.1079,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,7,5,4,3,1,0,0,0,9,6,5,4,1,0,0,0,45,53,1.17778,0.0902038,16.6575,9.37808,9.37808,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,16,31,62,122,245,493,9,16,0,48,0,166,10.171,11.4387,10.0806,7.88794,6.23097,4.86712,2.13259,0.545787,12.0685,15.6145,15.7077,13.5488,10.6352,7.73346,5.00928,2.85255,22.2955,40.2097,46.0203,42.1806,35.2588,27.0194,18.7844,10.8592,12.374,16.0289,15.9953,13.4562,10.7977,7.62973,4.75329,2.96636,0.662027,0.758575,0.577396,0.682676,0.605984,0.241156,0.989445,0,0.632366,0.522006,0.712242,0.719568,0.507025,0.750111,2.35461,0,0.728558,0.654359,0.741998,0.765401,0.603406,0.640843,2.03765,0,0.903139,0.968646,0.995784,0.970976,0.985727,1.15028,1.11159,0,0.0733939,0.0425468,0.0330348,0.043214,0.0695555,0.015295,0,0,0.369069,0.527839,0.735278,0.617836,0.913987,1.41907,0,0,0.477268,0.754523,0.799125,0.697283,1.19032,1.51121,0,0,1.25574,0.593374,0.874061,0.7731,0.966375,1.08034,0,0,1.5,0.666667,0.25,0.16,0.111111,0.0408163,0,0,0,0,0.1875,0.0833334,0.03125,0.02,0.0138889,0.00510204,0,0,0,0,0.341074,8.02903,8.00374,6.18375,6.12264,6.03845,5.99406,5.94491,5.86637,20.7652,20.7079,20.6278,20.5815,20.5347,20.4523,20.3983,14.7078,3.51589,3.46842,2.65258,2.58914,2.50233,2.45835,2.40711,2.33091,1.23909,1.15986,1.09074,1.05474,0.95427,0.887127,0.626216,0.411856,9.18598,8.26812,7.74039,7.07282,6.20862,5.67373,5.22192,4.52165,22.411,21.9189,21.1708,20.7341,20.2499,19.4118,18.8026,14.6116,5.04459,4.19198,3.89795,3.46888,2.59677,2.01371,1.59363,0.901655,3.23439,2.70974,2.00911,1.65861,1.1742,0.986684,0.625253,0.135325,2,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.742189,0,1.72655,"106-70-7","METHYL HEXANOATE","Methyl hexanoate","methyl hexanoate","CCCCCC(=O)OC",-1.991,7824,"methyl hexanoate","hexanoic acid methyl ester","methyl hexanoate","methyl hexanoate","methyl hexanoate","hexanoic acid methyl ester","InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H21-2H3","NUKZAGXMHTUAFE-UHFFFAOYSA-N","C7H14O2",130.18,"CCCCCC(=O)OC","https://pubchem.ncbi.nlm.nih.gov/compound/7824","Validation"
"Row479",0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,3,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,187.862,23.4828,8,4,7,3,0,0,2,24,12,1.5,0,0.5,1.38629,1.33333,1.41421,1,6.35611,5,0.527046,5.98438,0.748047,7.88235,0.985294,7.80567,0.975708,9.632,1.204,9.11466,1.13933,10,8.13443,4,0,2.13443,7.5,38,27.2455,19,7.31276,3.1609,3.16228,10,1.66667,4.33333,3.83333,10,-2.49877,7.5,1.91667,1.70711,10,15,3.83333,6,10,5.85714,5.7516,9.59459,9.30743,9.1723,9.56204,6.76568,1.97474,4.20449,4.22006,3.5795,3.63402,3.6592,3.58575,4.0666,0.15715,0.15715,0.628601,6.70258,5.12963,1.28241,3.41421,1.91421,1,0.5,0,0,0.853553,0.638071,0.5,0.5,0,0,5.34214,3.27746,1.96396,1.92857,0,0,1.33553,1.09249,0.981981,1.92857,0,0,2.41421,1.20711,0.5,0.125,0,0,3.27746,31.9914,1.3342,6.78174,4,4.96104,3.96104,4.47097,4.91272,14,10,2.5,0.5,1,4,4,2,0.416667,0.166667,0,0,0.5,2,1,1,1.45915,2.44644,8.75489,24.4644,1,1.97095,1,1.9183,1.75,0.561193,6.05561,1.08938,1.32785,3.1324,1.5,12,0.5,1.5,0.534311,1.5,12,0.5,1.5,0.534311,1.5,12,0.5,1.5,0.534311,1.5,12,0.5,1.5,0.534311,1.5,12,0.5,1.5,0.534311,1.5,12,0.5,1.5,0.534311,1.61803,0.00000000000000155431,3.05075,2.9973,4.9551,3.51208,4.80839,4.73936,4.93847,1.65714,1.69936,0.162162,1.29373,0.277027,0.331081,0.175182,5.22956,5.22431,9.74805,5.73044,9.33976,9.14765,9.70176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,10,10,1,0,6.87132,4.77073,4.77073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,3,5,8,13,21,34,88,4,6,0,14,0,36,14.6406,15.8878,46.5165,0,0,0,0,0,4.98437,6.04489,3.96881,0,0,0,0,0,7.13765,12.3699,9.41769,0,0,0,0,0,8.11466,11.4871,12.6546,0,0,0,0,0,-0.104542,-0.163545,1.98654,0,0,0,0,0,0.789469,0.193671,0.0189334,0,0,0,0,0,1.07647,0.857304,0.48519,0,0,0,0,0,-0.199423,-0.326544,1.94518,0,0,0,0,0,1.54763,2.32145,0,0,0,0,0,0,0.166479,0.249718,0,0,0,0,0,0,0.940718,1.41108,0,0,0,0,0,0,1.35747,2.0362,0,0,0,0,0,0,0.5,0.222222,0,0,0,0,0,0,0,0,0.166667,0.0740741,0,0,0,0,0,0,0,0,0.240741,35.0014,34.9994,6.09957,5.89959,0,0,0,0,26.5249,26.5228,20.6774,20.4775,0,0,0,0,2.99031,2.97852,2.54069,2.35048,0,0,0,0,3.02064,3.01778,1.15736,0.958215,0,0,0,0,35.0357,35.0333,6.96433,4.9667,0,0,0,0,26.7165,26.663,21.3848,19.4383,0,0,0,0,4.247,3.46201,2.183,0.967994,0,0,0,0,3.64536,3.32011,1.43163,0.243115,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.430677,0,2.2264,"106-93-4","1,2-DIBROMOETHANE","1,2-Dibromoethane","1,2-dibromoethane","BrCCBr",-1.656,7839,"12-dibromoethane","12-dibromoethane","12-dibromoethane","12-dibromoethane","12-bis(bromanyl)ethane","12-dibromoethane","InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2","PAAZPARNPHGIKF-UHFFFAOYSA-N","C2H4Br2",187.86,"C(CBr)Br","https://pubchem.ncbi.nlm.nih.gov/compound/7839","Validation"
"Row480",0,0,0,0,0,0,0,0,0,0,0,1,0,2,0.666667,1,0,4,5,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,120.978,13.442,9,4,8,3,0,0,1,28.5293,12.1648,1.35164,0,0.5,1.38629,1.33333,1.41421,1,6.35611,5,0.527046,6.04735,0.671928,8.59608,0.95512,8.59919,0.955466,10.848,1.20533,8.24342,0.915936,10,17.0672,4,0,6.06722,7.75,38,50.6228,19,23.6296,3.1609,3.16228,10,1.66667,4.33333,3.83333,10,-2.49877,7.5,1.91667,1.70711,10,15,3.83333,6,10,6.42857,6.3758,8.2973,8.15372,8.08615,8.28102,6.88284,1.97474,4.49851,4.50629,4.18601,4.21328,4.22587,4.18914,4.42957,0.333655,0.537616,1.07523,6.04909,7.56482,1.8912,3.41421,1.91421,1,0.5,0,0,0.853553,0.638071,0.5,0.5,0,0,3.95552,2.20523,1.09046,0.566947,0,0,0.988881,0.735076,0.545229,0.566947,0,0,2.91421,1.56066,0.75,0.25,0,0,2.20523,21.7383,1.3342,6.78174,6,4.22078,3.22078,4.03993,3.39855,14,10,2.5,0.5,1,4,4,2,0.416667,0.166667,0,0,0.5,2,1,1,1.45915,2.44644,8.75489,24.4644,1,1.97095,1.5,1.98747,1.75,0.561193,6.05561,1.08938,1.32785,3.1324,1.35164,12.1648,0.426396,1.81828,0.426396,1.87996,16.9197,0.593063,1.28996,0.593063,2.72548,24.5293,0.859793,0.444444,0.859793,2.72548,24.5293,0.859793,0.444444,0.859793,2.72548,24.5293,0.859793,0.444444,0.859793,2.72548,24.5293,0.859793,0.444444,0.859793,1.61803,0.00000000000000155431,3.30497,3.27782,4.26871,3.53885,4.19453,4.15963,4.2603,0.828571,0.84968,0.0810811,0.646864,0.138514,0.165541,0.0875912,6.17859,6.17458,8.45633,6.43084,8.25054,8.15371,8.433,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,10,13,1.3,0.0338264,6.87132,4.77073,4.77073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,8,13,21,34,88,4,6,0,14,0,36,9.07207,9.28664,7.5746,1.14474,0,0,0,0,5.04734,5.55303,3.64373,1.40138,0,0,0,0,7.87449,11.8005,9.55859,5.74007,0,0,0,0,7.95689,10.0136,6.89984,2.58107,0,0,0,0,0.114129,0.385737,0.739045,0,0,0,0,0,0.658943,0.932537,0.198863,0,0,0,0,0,0.915044,0.998665,0.856736,0,0,0,0,0,0.0112698,-0.0128133,0.0342534,0,0,0,0,0,1.31095,2.02563,3.93103,0,0,0,0,0,0.188235,0.00266967,0.231558,0,0,0,0,0,0.753009,0.134927,1.38959,0,0,0,0,0,1.15669,1.22853,2.36707,0,0,0,0,0,0.5,0.222222,0,0,0,0,0,0,0,0,0.166667,0.0740741,0,0,0,0,0,0,0,0,0.240741,35.0004,6.23294,5.99889,5.76776,0,0,0,0,26.5238,20.8123,20.5771,20.3471,0,0,0,0,2.98478,2.69898,2.45006,2.23617,0,0,0,0,3.01922,1.60151,1.20289,1.01738,0,0,0,0,35.0345,7.72604,5.97703,4.26245,0,0,0,0,26.6902,22.276,20.4696,18.8245,0,0,0,0,4.36711,3.465,1.88781,0.650077,0,0,0,0,3.58487,2.85811,0.881208,0.483192,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,-0.646015,0,1.88124,"106-95-6","3-BROMO-1-PROPENE","Allyl bromide","3-bromoprop-1-ene","C=CCBr",-1.5,7841,"3-bromoprop-1-ene","3-bromo-1-propene","3-bromoprop-1-ene","3-bromoprop-1-ene","3-bromanylprop-1-ene","3-bromoprop-1-ene","InChI=1S/C3H5Br/c1-2-3-4/h2H13H2","BHELZAPQIKSEDF-UHFFFAOYSA-N","C3H5Br",120.98,"C=CCBr","https://pubchem.ncbi.nlm.nih.gov/compound/7841","Validation"
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"Row494",0,0,0,0,0,0,0,0,0,0,0,1,0,2,0.666667,1,0,4,4,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,60.0532,7.50665,8,4,7,3,0,0,0,24,12,1.5,0,0.5,1.38629,1.33333,1.41421,1,6.35611,5,0.527046,4.83648,0.60456,8.27451,1.03431,8.42105,1.05263,10.416,1.302,4.80639,0.600799,10,82,4,0,63,10,38,160,19,138,3.1609,3.16228,10,1.66667,4.33333,3.83333,10,-2.49877,7.5,1.91667,1.70711,10,15,3.83333,6,10,6.625,6.63046,9.38816,6.55959,6.35405,6.35714,17.309,1.97474,4.63566,4.63431,3.89303,4.65181,4.70218,4.70142,6.29962,1.625,1.95139,4.625,5.46323,14.5,3.625,3.41421,1.91421,1,0.5,0,0,0.853553,0.638071,0.5,0.5,0,0,2.39385,0.879653,0.331927,0.096225,0,0,0.598462,0.293218,0.165964,0.096225,0,0,3.41421,1.91421,1,0.5,0,0,0.879653,13.3995,1.3342,6.78174,6,3.63636,2.63636,4.20779,2.39669,14,10,2.5,0.5,1,4,4,2,0.416667,0.166667,0,0,0.5,2,1,1,1.45915,2.44644,8.75489,24.4644,1,1.97095,1.5,1.98747,1.75,0.561193,6.05561,1.08938,1.32785,3.1324,1.5,12,0.5,1.5,0.5,2,16,0.666667,1,0.666667,2.40564,19.2451,0.80188,0.594361,0.80188,2,16,0.666667,1,0.666667,2.40564,19.2451,0.80188,0.594361,0.80188,2.40564,19.2451,0.80188,0.594361,0.80188,1.61803,0.00000000000000155431,3.39887,3.40169,4.83758,8.97243,3.36506,3.25895,3.26055,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,6.29773,6.30483,9.91201,20.8066,6.21268,5.94565,5.94967,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,10,13,1.3,0.0338264,6.87132,4.77073,4.77073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,8,13,21,34,88,4,6,0,14,0,36,4.33181,3.35439,1.66773,0.35649,0,0,0,0,3.55127,3.1391,2.12167,1.12534,0,0,0,0,7.94332,12.1365,5.1417,6.55413,0,0,0,0,3.55573,3.02594,2.20873,0.865358,0,0,0,0,-0.181726,0.813371,-0.398186,0,0,0,0,0,0.234456,0.586947,0.430551,0,0,0,0,0,0.161108,0.81583,0.238074,0,0,0,0,0,0.908046,0.982674,1.10424,0,0,0,0,0,0.0951801,0.0303198,0.0148043,0,0,0,0,0,1.13241,0.322297,2.34033,0,0,0,0,0,0.875279,0.722843,2.38981,0,0,0,0,0,2.32714,0.326601,1.66946,0,0,0,0,0,0.5,0.222222,0,0,0,0,0,0,0,0,0.166667,0.0740741,0,0,0,0,0,0,0,0,0.240741,8.02895,8.00374,5.99493,5.97238,0,0,0,0,20.5897,20.5805,14.7078,14.7014,0,0,0,0,3.51535,3.46842,2.46024,2.41599,0,0,0,0,1.44056,1.09045,0.626417,0.412566,0,0,0,0,9.101,8.25928,5.74072,4.899,0,0,0,0,21.1128,20.6777,14.612,14.1769,0,0,0,0,4.87791,3.87649,2.05351,1.05209,0,0,0,0,2.84125,1.65247,0.943805,0.0200889,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,-0.430677,0,-0.792238,"107-31-3","METHYLFORMATE","Methyl formate","methyl formate","COC=O",0.704,7865,"methyl formate","formic acid methyl ester","methyl formate","methyl formate","methyl methanoate","formic acid methyl ester","InChI=1S/C2H4O2/c1-4-2-3/h2H1H3","TZIHFWKZFHZASV-UHFFFAOYSA-N","C2H4O2",60.05,"COC=O","https://pubchem.ncbi.nlm.nih.gov/compound/7865","Validation"
"Row496",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,11,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,151.048,8.88518,17,6,16,5,0,0,1,69.4869,19.8235,1.16609,1,0.288675,2.48491,1.38462,1.51309,3,14.0703,10.6667,0.432049,10.1577,0.59751,15.9686,0.939331,15.9676,0.939271,20.48,1.20471,11.8224,0.695433,20,19.0672,20,1,19.0672,11.75,118,106.697,73,55.963,5.69942,7.2111,32,2.13333,9,7.36667,32,-5.0676,29,3.68333,2.05211,32,58,7.36667,15,32,28.2714,28.1764,31.6351,31.3767,31.2551,31.6058,29.0891,2.62721,3.25143,3.25465,3.12204,3.13333,3.13854,3.12334,3.22288,0.376736,0.29088,1.29315,18.6702,9.39815,1.56636,4.99156,2.77006,2.18252,0.866025,0.57735,0,0.831927,0.554011,0.436504,0.288675,0.288675,0,5.95552,3.45168,2.6645,1.1443,1.13389,0,0.992588,0.690336,0.532901,0.381432,0.566947,0,4.49156,2.4165,1.93252,0.721688,0.288675,0,2.07101,26.8734,1.57682,16.004,11.5098,6.48052,3.66298,5.76783,3.95634,31,20,3.33333,0.666667,2,8,16,6,0.502778,0.201659,0.0779221,0,1,2,0.861654,1.45915,1.90861,3.74173,28.6292,119.735,1.9183,2.55373,1.45915,2.44644,1.98747,1.12961,11.4338,0.882137,1.20076,2.636,1.16609,19.8235,0.285284,2.92138,0.291522,1.61371,27.4331,0.394796,2.47375,0.403428,2.82218,47.9771,0.690448,1.26528,0.705545,2.82218,47.9771,0.690448,1.26528,0.705545,2.82218,47.9771,0.690448,1.26528,0.705545,2.82218,47.9771,0.690448,1.26528,0.705545,1.90211,0.00000000000000144329,9.70624,9.67277,10.9239,9.99687,10.8285,10.7838,10.913,0.828571,0.84968,0.0810811,0.646864,0.138514,0.165541,0.0875912,19.0499,19.0332,21.7666,19.3469,21.5186,21.402,21.7385,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,2,0,0,0,0,0,0,3,2,0,0,0,0,0,0,21,21,1,0,10.6792,6.58907,6.58907,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,10,18,36,65,130,270,6,10,0,30,0,100,11.5756,13.0842,11.4481,14.8644,3.43423,0,0,0,9.15766,12.4607,12.3624,9.39321,4.20414,0,0,0,15.4858,28.4654,33.7048,32.9865,17.2202,0,0,0,10.8224,15.381,15.3586,13.3457,7.74321,0,0,0,0.243856,0.243856,0.332627,0.776481,0,0,0,0,0.561027,1.04184,0.905648,0.160126,0,0,0,0,0.778126,1.0768,0.967532,0.780843,0,0,0,0,0.106861,0.112297,0.137166,0.503127,0,0,0,0,1.34174,1.33989,2.30089,6.49318,0,0,0,0,0.265622,0.112233,0.0865819,0.606935,0,0,0,0,0.702552,0.356936,0.251604,2.23852,0,0,0,0,1.0678,1.0678,1.77966,5.33899,0,0,0,0,1.5,0.444445,0.25,0,0,0,0,0,0,0,0.3,0.0888889,0.05,0,0,0,0,0,0,0,0.438889,35.0004,6.19606,6.07815,5.999,5.91987,5.8065,0,0,26.5238,20.7754,20.6569,20.5785,20.4987,20.3859,0,0,2.98462,2.6638,2.53672,2.469,2.38043,2.27544,0,0,3.01921,1.25963,1.13955,1.063,0.9814,0.870201,0,0,35.0345,7.84512,6.75039,6,5.22019,4.14982,0,0,26.6901,22.4117,21.2675,20.5795,19.749,18.7216,0,0,4.39955,3.80042,2.65883,2.47,1.39924,0.581952,0,0,3.53104,2.82149,1.5837,1.064,0.80628,0.139055,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.767319,0,2.78344,"107-82-4","1-BROMO-3-METHYLBUTANE","Butane, 1-bromo-3-methyl-","1-Bromo-3-methylbutane","CC(C)CCBr",-2.887,7891,"1-bromo-3-methyl-butane","1-bromo-3-methylbutane","1-bromo-3-methylbutane","1-bromo-3-methylbutane","1-bromanyl-3-methyl-butane","1-bromo-3-methyl-butane","InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H3-4H21-2H3","YXZFFTJAHVMMLF-UHFFFAOYSA-N","C5H11Br",151.04,"CC(C)CCBr","https://pubchem.ncbi.nlm.nih.gov/compound/7891","Validation"
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"Row508",0,0,0,1,0,0,0,0,0,0,0,3,1,0,0,3,0,10,4,0,0,0,0,5,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,96.0868,8.73516,11,7,11,7,1,0,0,38.0537,16.4441,1.49492,2,0.117851,4.27667,1.68,1.84218,4,17.1196,11.7143,0.328192,7.83648,0.712407,11.1804,1.0164,11.4575,1.04159,14.064,1.27855,9.00188,0.818353,32,126,50,5,190,16,186,452,142,625,6.40598,5.47723,41,1.95238,13.0833,10.7667,31.2,0,34,5.38333,1.10143,78,197,4.06667,11.9833,117,28.5,28.5116,34.3947,28.3605,27.922,27.9286,51.549,2.25715,5.50449,5.50378,5.11374,5.51299,5.53949,5.53909,6.35492,1.99537,3.08361,8.75,12.3087,20.8333,2.97619,5.27602,3.28769,3.0234,1.957,1.49162,0.638071,0.753717,0.469671,0.335933,0.217445,0.149162,0.127614,3.6783,1.87661,1.22074,0.636995,0.358235,0.0999466,0.525472,0.268087,0.135638,0.0707772,0.0358235,0.0199893,5.27602,3.28769,3.0234,1.957,1.49162,0.638071,0.804261,21.12,1.79454,27.4216,13.6515,4.28036,1.31633,0.754515,0.804909,42,22,3.14286,0.489796,1.87755,10,12,5,0.571429,0.289796,0.141429,0.0458309,1,2,0.802101,1.37878,1.71704,4.25951,36.0579,174.64,1.55666,2.78472,1.55666,3.18838,1.88859,1.30731,8.49884,0.605268,0.782799,2.05144,1.49492,16.4441,0.432128,1.96451,0.39264,2.36852,26.0537,0.684657,1.09091,0.622091,3.0958,34.0537,0.894886,0.363636,0.813109,3.27761,36.0537,0.947443,0.181818,0.860864,3.27761,36.0537,0.947443,0.181818,0.860864,3.0958,34.0537,0.894886,0.363636,0.813109,2.19869,1.60944,8.23702,8.24035,9.9669,15.3074,8.19715,8.07223,8.07411,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,15.974,15.9822,20.1706,34.264,15.8769,15.5722,15.5768,0,12.7833,0,0,0,0,0,0,0,0,0,12.7833,0,0,0,0,0,0,0,0,9,9,10,5,0,0,0,0,0,20,25,24,0,0,0,0,0,47,101,2.14894,0.608876,13.4535,7.22969,7.72632,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,16,34,77,165,371,677,7,14,0,50,10,200,8.33181,11.6131,5.64967,1.87752,0.23766,0,0,0,7.55127,9.60415,6.56894,2.97221,0.750229,0,0,0,11.9433,18.0515,16.9027,9.13627,4.36942,0,0,0,10.8158,12.9702,8.0473,3.33764,0.576905,0,0,0,0.411093,0.309092,0.118492,-0.968075,0,0,0,0,0.108137,0.488365,0.619053,0.872065,0,0,0,0,0.541229,0.431822,0.820053,0.00844484,0,0,0,0,0.705191,0.997948,0.865864,1.40163,0,0,0,0,0.200458,0.0979317,0.194839,0.103259,0,0,0,0,0.358506,0.725335,0.703263,2.48702,0,0,0,0,0.79654,0.609881,1.17248,2.10177,0,0,0,0,0.884903,0.892102,1.39961,2.79922,0,0,0,0,2,0.666667,0.569444,0,0,0,0,0,0,0,0.333333,0.111111,0.0949074,0,0,0,0,0,0,0,0.539352,8.02878,8.00305,6.26684,6.1748,5.97923,5.81635,5.73096,0,20.8511,20.7571,20.5859,20.4022,20.312,14.708,14.7014,0,3.5156,3.46733,2.73249,2.64255,2.43055,2.28145,2.20002,0,1.65981,1.56314,1.42633,1.21511,1.11858,0.63886,0.412165,0,9.2854,8.42063,7.60032,7.03341,5.49704,4.30994,3.85327,0,22.773,21.8894,20.8672,19.4984,18.5242,14.6034,14.1623,0,5.2546,4.34809,3.753,3.16386,1.83698,0.605517,0.307951,0,3.77527,2.83628,2.2497,1.12205,0.880048,0.857923,0.272677,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.668418,0,-0.0065811,"108-28-1","2(5H)-FURANONE, 5-METHYLENE-","Protoanemonin","5-methylidenefuran-2-one","C=C1C=CC(=O)O1",-0.983,66948,"5-methylenefuran-2-one","5-methylene-2-furanone","5-methylidenefuran-2-one","5-methylidenefuran-2-one","5-methylidenefuran-2-one","5-methylenefuran-2-one","InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H1H2","RNYZJZKPGHQTJR-UHFFFAOYSA-N","C5H4O2",96.08,"C=C1C=CC(=O)O1","https://pubchem.ncbi.nlm.nih.gov/compound/66948","Validation"
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"Row541",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,16,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.216,5.54678,26,10,25,9,0,0,0,122.211,32.2114,1.2389,1,0.0721688,5.2575,1.57895,1.69173,8,33.7703,30,0.403687,15.0571,0.57912,24.9569,0.959879,25.1822,0.968546,32.112,1.23508,15.1598,0.583068,36,110,38,1,132,22,546,880,429,908,10.7173,18,150,3.33333,19.994,14.6563,150,-13.7272,202.5,7.32817,3.41163,150,405,14.6563,45,150,132.375,132.413,151.717,131.917,130.478,130.5,205.066,2.96801,2.24706,2.24676,2.08323,2.25062,2.26173,2.26157,2.61179,1.72597,3.69565,10.3132,51.4821,23.6667,2.36667,7.81999,4.80806,3.38963,2.08195,1.37994,0.637137,0.781999,0.534229,0.376625,0.260244,0.197134,0.127427,6.85203,3.96469,2.32402,1.21506,0.606635,0.275862,0.685203,0.440521,0.258225,0.151883,0.0866621,0.0551725,7.81999,4.80806,3.38963,2.08195,1.37994,0.637137,1.32156,30.334,2.18522,37.6827,17.6096,9.63636,6.75215,6.63636,6.50662,107,62,6.2,1.04,5.6,22,80,20,0.493333,0.249631,0.117933,0.0482612,1,2,0.664386,2.24644,2.77364,5.25929,124.814,788.893,3.12193,3.2868,1.15678,3.41103,2.73173,1.57167,27.2901,0.642612,0.999138,1.70922,1.2389,32.2114,0.263571,3.46154,0.263571,1.71545,44.6018,0.364956,2.98499,0.364956,2.95006,76.7017,0.627614,1.75038,0.627614,3.30564,85.9468,0.703263,1.39479,0.703263,3.71929,96.7017,0.791265,0.981145,0.791265,3.95006,102.702,0.84036,0.750376,0.84036,2.02368,0.0000000000000059952,27.8775,27.8849,31.6239,42.0972,27.7893,27.5123,27.5164,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,55.255,55.2712,63.4847,87.0561,55.0612,54.4523,54.4614,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,8,7,5,4,2,1,0,0,10,9,6,5,2,1,0,0,55,64,1.16364,0.101479,18.6533,10.3438,10.3438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,18,35,71,140,286,569,10,18,0,54,0,186,11.3389,13.0856,11.6785,10.51,7.47134,5.9547,3.60886,1.9519,13.7719,17.9602,17.6675,14.7738,12.2345,10.8348,9.41018,6.49649,25.166,45.8512,55.2891,46.1712,37.9102,28.9816,31.2683,24.3465,14.0996,18.3721,18.0522,14.6715,12.0346,10.9287,9.39202,6.73359,0.700866,0.686545,0.608059,0.451799,0.863469,0.653867,0.991286,0.991286,0.721374,0.545835,0.44123,0.477532,0.777156,1.12772,1.56314,2.34095,0.80094,0.612655,0.531163,0.492473,0.911054,1.09794,1.52366,2.0003,0.910264,0.997311,0.974002,1.04457,0.935358,1.03674,1.00429,1.12294,0.0727181,0.0380595,0.0583951,0.0243619,0.0437295,0.0116609,0.0156703,0,0.240028,0.531655,0.809313,1.12501,0.508289,0.586443,0.141972,0,0.317188,0.624854,0.964201,1.21402,0.805644,0.695544,0.323049,0,1.13807,0.64971,0.9853,1.0351,0.586754,0.574261,0,0,1.5,0.666667,0.375,0.16,0.111111,0.0408163,0.03125,0,0,0,0.166667,0.0740741,0.0416667,0.0177778,0.0123457,0.00453515,0.00347222,0,0,0,0.320538,8.02876,8.003,6.16909,6.16242,6.06294,6.05434,5.93226,5.92312,20.7521,20.7439,20.6476,20.6444,20.5169,20.5137,20.4147,20.4137,3.5154,3.46698,2.63733,2.63059,2.53134,2.51538,2.40087,2.38259,1.20489,1.13618,1.05063,1.00721,0.911868,0.901719,0.629468,0.411884,9.19875,8.32992,7.52143,7.44888,6.49088,6.22632,5.30021,4.96064,22.2796,22.2088,21.3961,21.2306,20.1527,20.0005,19.0354,18.979,5.06461,4.25104,3.85207,3.71867,2.83043,2.59231,1.72279,1.31458,3.24315,2.73407,2.3097,1.87448,1.19802,1.00543,0.85027,0.634952,2,5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,4,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.768202,0,2.06007,"109-21-7","N-BUTYLBUTYRATE","Butyl butyrate","butyl butanoate","CCCC(=O)OCCCC",-2.46,7983,"butyl butanoate","butanoic acid butyl ester","butyl butanoate","butyl butanoate","butyl butanoate","butyric acid butyl ester","InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H21-2H3","XUPYJHCZDLZNFP-UHFFFAOYSA-N","C8H16O2",144.21,"CCCCOC(=O)CCC","https://pubchem.ncbi.nlm.nih.gov/compound/7983","Validation"
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"Row555",0,0,0,0,0,0,0,0,0,0,0,1,0,3,0.75,1,0,5,8,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72.1082,5.54678,13,5,12,4,0,0,0,48.1057,16.1057,1.2389,0,0.353553,2.07944,1.42857,1.51572,2,10.2887,8,0.5,7.52856,0.57912,12.4784,0.959879,12.5911,0.968546,16.056,1.23508,8.12406,0.624928,14,54,8,0,53,11,74,155,44,115,4.59316,4.24264,20,2,6.41667,5.43333,20,-3.8764,17.5,2.71667,2.09443,20,35,5.43333,10,20,15.125,15.1334,19.3618,15.0247,14.7095,14.7143,30.4352,2.19061,3.64395,3.6433,3.28665,3.65171,3.67595,3.67558,4.29157,0.774306,1.09722,2.85083,8.97306,12,2.4,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.824264,0.603553,0.451184,0.353553,0.353553,0,3.39981,1.63973,0.622008,0.284518,0.117851,0,0.679962,0.409933,0.207336,0.142259,0.117851,0,4.12132,2.41421,1.35355,0.707107,0.353553,0,1.2298,15.4853,1.50919,10.6901,9.60964,4.7013,3.7013,3.7013,3.48018,24,16,3.2,0.64,1.6,6,10,4,0.433333,0.2,0.0666667,0,1,2,0.928771,1.52193,1.84644,3.14644,18.4644,62.9288,1.52193,2.29065,1.37095,2.40564,2.00193,0.892036,8.59288,0.852652,1.17505,2.34038,1.2389,16.1057,0.334798,2.46154,0.334798,1.85429,24.1057,0.501099,1.84615,0.501099,3.02699,39.3508,0.818007,0.673453,0.818007,3.02699,39.3508,0.818007,0.673453,0.818007,3.02699,39.3508,0.818007,0.673453,0.818007,3.02699,39.3508,0.818007,0.673453,0.818007,1.73205,0.000000000000000444089,6.26645,6.26979,7.96685,12.4504,6.2264,6.10059,6.10249,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,12.2829,12.2903,16.0521,25.9822,12.1941,11.9151,11.9193,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,3,2,0,0,0,0,0,0,15,19,1.26667,0.0451019,8.84987,5.61438,5.61438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,12,21,36,63,148,5,8,0,20,0,56,5.33545,4.70603,2.86704,1.68546,0.468908,0.0422571,0,0,6.24335,6.61611,5.30185,4.06116,2.62454,0.742237,0,0,12.2834,19.5868,18.3531,10.2311,10.7986,5.24785,0,0,7.34924,7.29829,6.08782,5.00648,3.06046,0.789665,0,0,0.624043,0.352827,1.0623,1.0623,0,0,0,0,0.640474,0.38414,0.964391,1.64834,0,0,0,0,0.654232,0.382506,1.12946,1.55907,0,0,0,0,0.973346,1.04977,0.894152,1.00681,0,0,0,0,0.0561112,0.0298082,0.0301627,0.0150813,0,0,0,0,0.459535,1.0889,0.278922,0.139461,0,0,0,0,0.392103,1.099,0.65406,0.32703,0,0,0,0,0.752296,1.15322,0.450466,0.450466,0,0,0,0,0.5,0.222222,0.125,0,0,0,0,0,0,0,0.125,0.0555556,0.03125,0,0,0,0,0,0,0,0.211806,8.01004,6.2072,6.10735,5.88769,5.78771,0,0,0,20.7904,20.6903,20.4704,20.3704,14.7068,0,0,0,3.48045,2.67391,2.57436,2.35561,2.25566,0,0,0,1.59771,1.19218,1.17293,0.967601,0.625571,0,0,0,8.86081,7.2541,6.61803,4.88509,4.38197,0,0,0,22.0772,21.6427,19.6904,19.2432,14.3747,0,0,0,4.73356,3.68527,2.83768,1.32857,0.754927,0,0,0,3.10242,2.29301,0.97522,0.831067,0.0164105,0,0,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32193,-0.718596,0,0.654962,"109-92-2","ETHYL VINYL ETHER","Ethene, ethoxy-","ethenyl ethyl ether","CCOC=C",-0.858,8023,"vinyloxyethane","ethenoxyethane","ethenoxyethane","ethenoxyethane","ethenoxyethane","vinyloxyethane","InChI=1S/C4H8O/c1-3-5-4-2/h3H14H22H3","FJKIXWOMBXYWOQ-UHFFFAOYSA-N","C4H8O",72.11,"CCOC=C","https://pubchem.ncbi.nlm.nih.gov/compound/8023","Validation"
"Row556",0,0,0,0,0,0,0,0,0,0,0,2,0,2,0.5,2,0,6,6,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,70.0922,6.37202,11,5,10,4,0,0,0,38.0537,14.544,1.32218,0,0.353553,2.07944,1.42857,1.51572,2,10.2887,8,0.5,6.82512,0.620465,10.6667,0.969697,10.8097,0.982702,13.656,1.24145,7.99624,0.726931,14,62,8,0,68,11,74,180,44,166,4.59316,4.24264,20,2,6.41667,5.43333,20,-3.8764,17.5,2.71667,2.09443,20,35,5.43333,10,20,13.125,13.1334,17.3618,13.0247,12.7095,12.7143,28.4352,2.19061,4.04661,4.04592,3.66366,4.05494,4.08091,4.08052,4.74074,0.6875,0.861111,2.75,7.21314,13.5,2.7,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.824264,0.603553,0.451184,0.353553,0.353553,0,2.97716,1.2879,0.469416,0.19245,0.0680414,0,0.595432,0.321975,0.156472,0.096225,0.0680414,0,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.965926,15.4853,1.50919,10.6901,7.60964,4.44156,3.44156,3.44156,3.05718,24,16,3.2,0.64,1.6,6,10,4,0.433333,0.2,0.0666667,0,1,2,0.928771,1.52193,1.84644,3.14644,18.4644,62.9288,1.52193,2.29065,0.970951,2.56128,2.00193,0.892036,8.59288,0.852652,1.17505,2.34038,1.32218,14.544,0.382196,2.13725,0.368813,1.68582,18.544,0.48731,1.77362,0.470246,2.1867,24.0537,0.632099,1.27273,0.609966,2.1867,24.0537,0.632099,1.27273,0.609966,2.1867,24.0537,0.632099,1.27273,0.609966,1.68582,18.544,0.48731,1.77362,0.470246,1.73205,0.000000000000000444089,5.36516,5.36853,7.07771,11.581,5.32477,5.19792,5.19983,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,10.4803,10.4878,14.2738,24.2434,10.3908,10.1097,10.1139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,4,4,0,0,0,0,0,0,15,24,1.6,0.101479,8.84987,5.61438,5.61438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,12,21,36,63,148,5,8,0,20,0,56,5.16761,4.40527,2.64316,1.51057,0.363858,0.0281714,0,0,5.53991,5.29014,4.2039,3.23402,1.9017,0.494825,0,0,10.413,13.7824,12.6093,7.48598,7.23946,3.49857,0,0,7.82253,6.85148,5.74859,4.64592,2.41127,0.526443,0,0,0.508474,0.264641,1.23997,1.23997,0,0,0,0,0.595797,0.443558,0.981688,1.96454,0,0,0,0,0.628581,0.35974,1.15643,1.71265,0,0,0,0,0.963138,1.07077,0.852235,0.9806,0,0,0,0,0.0834235,0.044282,0.0168034,0,0,0,0,0,0.386514,0.951519,0.180644,0,0,0,0,0,0.326137,0.809489,0.491715,0,0,0,0,0,0.863067,1.15076,0,0,0,0,0,0,0.5,0.222222,0.125,0,0,0,0,0,0,0,0.125,0.0555556,0.03125,0,0,0,0,0,0,0,0.211806,8.01009,6.208,6.20639,5.79,5.78553,0,0,0,20.7932,20.7875,20.3712,20.3695,14.7068,0,0,0,3.4808,2.678,2.66948,2.26,2.25173,0,0,0,1.60511,1.59,1.18979,1.172,0.635107,0,0,0,8.90321,7.41421,6.80606,4.58579,4.29072,0,0,0,22.1348,21.9937,19.3639,19.1653,14.3705,0,0,0,4.80845,3.88421,2.93652,1.05579,0.655032,0,0,0,3.23725,2.79621,1.0342,0.843445,0.0322136,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.58496,-0.718596,0,0.547502,"109-93-3","DIVINYL ETHER","Ethene, 1,1'-oxybis-","ethenoxyethene","C=COC=C",-1.261,8024,"vinyloxyethylene","ethenoxyethene","ethenoxyethene","ethenoxyethene","ethenoxyethene","vinyloxyethylene","InChI=1S/C4H6O/c1-3-5-4-2/h3-4H1-2H2","QYKIQEUNHZKYBP-UHFFFAOYSA-N","C4H6O",70.09,"C=COC=C","https://pubchem.ncbi.nlm.nih.gov/compound/8024","Validation"
"Row558",0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,5,8,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72.1082,5.54678,13,5,13,5,1,0,0,48.1057,16.1057,1.2389,0,0.176777,3.46574,2,2,0,8.9588,6,0.353553,7.52856,0.57912,12.4784,0.959879,12.5911,0.968546,16.056,1.23508,7.52632,0.578947,20,52,20,3,52,11,80,136,60,108,4.0065,2.23607,15,1.5,7.5,6.66667,10,0,10,3.33333,0.578885,35,80,1.33333,4.58333,50,13.625,13.629,15.6513,13.577,13.4263,13.4286,20.9473,2.08333,5.23607,5.23542,4.87785,5.24385,5.26815,5.26779,5.88536,0.5,1.44444,2.88889,8.62838,9.5,1.9,3.53553,2.5,1.76777,1.25,0.883883,0,0.707107,0.5,0.353553,0.25,0.176777,0,3.23668,2.07735,1.31948,0.82735,0.51031,0,0.647335,0.41547,0.263896,0.16547,0.102062,0,3.53553,2.5,1.76777,1.25,0.883883,0,1.24641,16,1.66667,15,3.60964,3.16261,1.41108,0.618922,0.89254,20,10,2,0,0,6,0,1,0.5,0.25,0.125,0,0,0,0,0,1,3.24022,10,48.6034,0,2.32193,0,2.32193,1.52193,0.939825,5.21296,0.735755,0.868827,2.5,1.2389,16.1057,0.334798,2.46154,0.334798,1.2389,16.1057,0.334798,2.46154,0.334798,2.16198,28.1057,0.584249,1.53846,0.584249,2.16198,28.1057,0.584249,1.53846,0.584249,2.16198,28.1057,0.584249,1.53846,0.584249,2.16198,28.1057,0.584249,1.53846,0.584249,2,1.60944,5.45769,5.45925,6.26212,8.48946,5.43907,5.38068,5.38156,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,10.6654,10.6692,12.6427,18.346,10.6194,10.4752,10.4774,0,7.33333,0,0,0,0,0,0,0,0,0,7.33333,0,0,0,0,0,0,0,0,5,5,5,0,0,0,0,0,0,5,5,0,0,0,0,0,0,25,25,1,0,9.6875,5.26316,5.97222,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,10,20,40,80,160,320,5,10,0,30,10,100,6.33545,7.14646,1.53872,0.0845142,0,0,0,0,7.24335,10.1507,6.71073,1.48447,0,0,0,0,13.2834,25.7631,26.9586,10.4957,0,0,0,0,7.15038,10.0335,6.8383,1.57933,0,0,0,0,0.801272,0.801272,0,0,0,0,0,0,0.848939,0.848939,0,0,0,0,0,0,0.807399,0.807399,0,0,0,0,0,0,0.990014,0.990014,0,0,0,0,0,0,0.0239667,0.0239667,0,0,0,0,0,0,0.462242,0.462242,0,0,0,0,0,0,0.362547,0.362547,0,0,0,0,0,0,0.476948,0.476948,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.00999,6.15994,6.06019,5.93106,5.83881,0,0,0,20.7434,20.6397,20.52,20.4183,14.7068,0,0,0,3.48009,2.62654,2.53019,2.39437,2.30881,0,0,0,1.23822,1.12419,1.03725,0.902815,0.617527,0,0,0,8.86081,7.2541,6.61803,4.88509,4.38197,0,0,0,22.2772,21.1975,20.2118,18.9615,14.3802,0,0,0,4.76853,3.46666,3.08803,1.16481,0.851966,0,0,0,2.99544,1.68203,1.52592,0.729365,0.554034,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.718596,0,0.407962,"109-99-9","TETRAHYDROFURAN","Tetrahydrofuran","tetrahydrofuran","C1CCCO1",1.142,8028,"tetrahydrofuran","oxolane","oxolane","oxolane","oxolane","tetrahydrofuran","InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2","WYURNTSHIVDZCO-UHFFFAOYSA-N","C4H8O",72.11,"C1CCOC1","https://pubchem.ncbi.nlm.nih.gov/compound/8028","Validation"
"Row561",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,14,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114.19,5.19045,22,8,21,7,0,0,0,98.1075,25.153,1.14332,2,0.166667,3.58352,1.41176,1.56508,5,23.1875,18.5,0.397697,12.6389,0.574494,20.8196,0.946346,20.9717,0.953257,26.904,1.22291,12.8102,0.58228,30,72,36,2,80,17,270,438,191,406,8.13299,17.4356,74,2.64286,14.4667,11.1667,74,-8.58281,80.5,5.58333,2.6825,74,161,11.1667,28,74,69.75,69.7522,70.8553,69.7238,69.6416,69.6429,75.8413,2.92782,2.81075,2.81061,2.7368,2.81235,2.81737,2.81729,3.03758,1.36231,3.34819,7.20806,56.6607,19,2.375,6.56891,3.6259,3.36504,1.32137,0.666667,0.666667,0.821114,0.517985,0.42063,0.264273,0.166667,0.166667,5.89981,3.12063,2.63454,1.07375,0.491938,0.406526,0.737477,0.445804,0.329317,0.21475,0.122985,0.101632,6.56891,3.6259,3.36504,1.32137,0.666667,0.666667,1.33741,22.3327,1.82317,27.0471,17.2451,7.67532,3.64973,6.88921,3.5016,56,34,4.25,0.75,3.5,14,36,8,0.545833,0.203283,0.0748663,0.0588235,0.666667,2,0.75,1.5,2.26231,4.61198,63.3448,341.287,1.5,2.97272,1.81128,3.01163,2.26532,1.40013,18.6285,0.755103,1.11164,2.12495,1.14332,25.153,0.256382,3.31611,0.256382,1.72953,38.0496,0.387836,2.7299,0.387836,2.7081,59.5782,0.607274,1.75133,0.607274,3.26558,71.8428,0.732287,1.19385,0.732287,3.26558,71.8428,0.732287,1.19385,0.732287,3.26558,71.8428,0.732287,1.19385,0.732287,2,0.00000000000000321965,17.9912,17.9918,18.2689,19.5731,17.9847,17.9643,17.9646,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,35.7324,35.7342,36.6562,40.9266,35.7107,35.6424,35.6434,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,5,4,4,0,0,0,0,0,6,5,6,0,0,0,0,0,36,43,1.19444,0.0789283,14.5019,8.44914,8.44914,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,28,59,113,234,464,8,14,0,46,0,164,8.50694,10.42,8.15745,6.1026,5.74186,1.69891,0.126771,0,11.6389,15.8247,16.601,13.4326,9.42491,6.1002,2.22671,0,20.4939,37.1271,46.7626,47.3491,31.2075,21.707,15.7435,0,12.2382,16.409,16.7439,14.0734,9.66887,5.68927,2.36899,0,0.858573,0.661124,0.768366,0.897732,0.282649,0,0,0,0.387372,0.865386,0.837478,0.201207,1.14031,0,0,0,0.647176,0.899319,0.886743,0.507489,0.966719,0,0,0,0.855728,1.02614,0.976447,0.882215,1.2105,0,0,0,0.0849303,0.0253482,0.0249467,0.121274,0.00765801,0,0,0,0.423355,0.49741,0.311319,0.8266,0.949753,0,0,0,0.901817,0.607606,0.368193,1.58834,0.94081,0,0,0,0.880843,0.608454,0.546014,0.830646,1.06878,0,0,0,2.5,0.666667,0.25,0.32,0,0,0,0,0,0,0.357143,0.0952381,0.0357143,0.0457143,0,0,0,0,0,0,0.53381,8.02196,6.20258,6.14058,6.05351,5.999,5.94146,5.84255,5.79837,20.7844,20.7307,20.6353,20.5785,20.5231,20.4321,20.38,14.7027,3.50367,2.67115,2.6021,2.52151,2.469,2.41007,2.30615,2.26637,1.48054,1.25746,1.13368,1.063,1.03751,0.971435,0.869421,0.412955,8.91834,7.85287,7,6.4026,6,5.42561,4.40058,4,22.5383,22.0858,21.1219,20.5795,20.0943,19.3001,18.6766,14.3702,4.86273,4.27687,3.27694,2.74956,2.47,1.86866,0.814421,0.430811,3.24411,2.79854,1.69465,1.08791,1.064,0.882763,0.696333,0.326182,3,2,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,4,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.828095,0,1.79534,"110-12-3","5-METHYL-2-HEXANONE","5-Methyl-2-hexanone","5-methylhexan-2-one","CC(C)CCC(C)=O",-1.325,8034,"5-methylhexan-2-one","5-methyl-2-hexanone","5-methylhexan-2-one","5-methylhexan-2-one","5-methylhexan-2-one","5-methylhexan-2-one","InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H4-5H21-3H3","FFWSICBKRCICMR-UHFFFAOYSA-N","C7H14O",114.19,"CC(C)CCC(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/8034","Validation"
"Row563",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,12,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.162,5.8081,20,8,19,7,0,0,0,86.4386,25.9092,1.29546,2,0.166667,3.58352,1.41176,1.56508,5,23.1875,18.5,0.397697,11.6502,0.582512,19.3961,0.969804,19.5951,0.979757,24.88,1.244,11.7086,0.585432,30,104,36,2,128,18,270,526,191,534,8.13299,17.4356,74,2.64286,14.4667,11.1667,74,-8.58281,80.5,5.58333,2.6825,74,161,11.1667,28,74,62.125,62.1494,74.4671,61.8329,60.9147,60.9286,108.822,2.92782,2.92242,2.92198,2.67901,2.92771,2.94422,2.94397,3.45641,1.86231,3.12597,8.59231,33.6228,21,2.625,6.56891,3.6259,3.36504,1.32137,0.666667,0.666667,0.821114,0.517985,0.42063,0.264273,0.166667,0.166667,5.60095,2.75987,2.19643,0.61993,0.284021,0.234708,0.700119,0.394267,0.274554,0.123986,0.0710052,0.058677,6.56891,3.6259,3.36504,1.32137,0.666667,0.666667,1.1828,23.241,1.82317,27.0471,17.2451,7.63636,3.61539,6.85205,3.45105,56,34,4.25,0.75,3.5,14,36,8,0.545833,0.203283,0.0748663,0.0588235,0.666667,2,0.75,1.5,2.26231,4.61198,63.3448,341.287,1.5,2.97272,1.81128,3.01163,2.26532,1.40013,18.6285,0.755103,1.11164,2.12495,1.29546,25.9092,0.299742,3.02647,0.299742,1.93321,38.6641,0.447302,2.38872,0.447302,2.69546,53.9092,0.623671,1.62647,0.623671,2.97095,59.419,0.687413,1.35098,0.687413,3.10869,62.1739,0.719284,1.21323,0.719284,3.10869,62.1739,0.719284,1.21323,0.719284,2,0.00000000000000321965,16.1154,16.1214,19.162,27.7907,16.0438,15.8188,15.8222,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,31.7309,31.7443,38.5608,58.4431,31.5701,31.0653,31.0729,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,5,4,4,0,0,0,0,0,6,5,6,0,0,0,0,0,36,43,1.19444,0.0789283,14.5019,8.44914,8.44914,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,28,59,113,234,464,8,14,0,46,0,164,9.00318,11.2394,8.34556,5.87777,5.65734,1.69891,0.126771,0,10.365,13.3193,13.2248,10.4342,7.94043,6.1002,2.22671,0,19.4251,34.6244,39.2041,38.8602,20.7118,21.707,15.7435,0,10.6484,13.4223,13.1553,10.7511,8.08954,5.68927,2.36899,0,0.611689,0.555539,0.500917,1.00474,0.311199,0,0,0,0.312266,0.746844,0.465577,0.211155,1.27092,0,0,0,0.534003,0.752845,0.468924,0.575501,1.10399,0,0,0,0.846424,1.05158,1.01082,0.819653,1.15252,0,0,0,0.117788,0.0323629,0.0242488,0.118581,0.00748795,0,0,0,0.533569,0.657437,1.06896,0.867297,0.996514,0,0,0,0.874573,0.718032,1.03972,1.63993,0.971367,0,0,0,1.39967,0.623039,0.946733,0.853847,1.09863,0,0,0,2.5,0.666667,0.25,0.32,0,0,0,0,0,0,0.357143,0.0952381,0.0357143,0.0457143,0,0,0,0,0,0,0.53381,8.02877,8.003,6.18509,6.09661,5.999,5.99555,5.87663,5.81535,20.7658,20.694,20.5797,20.5785,20.474,20.3958,14.708,14.7014,3.51549,3.46699,2.65409,2.55415,2.469,2.46209,2.33356,2.28463,1.46888,1.25242,1.07927,1.063,1.03616,0.885194,0.629318,0.411757,9.19117,8.34292,7.57671,6.47068,6,5.73562,4.4965,4.18639,22.3388,21.8159,20.6888,20.5795,19.8215,18.8793,14.6091,14.1646,5.04269,4.31859,3.66236,2.758,2.47,2.07874,0.8364,0.573218,3.17564,2.79853,1.58713,1.16503,1.064,0.882088,0.697881,0.181528,3,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.709796,0,1.37332,"110-19-0","SEC-BUTYLACETATE","Isobutyl acetate","2-methylpropyl acetate","CC(C)COC(C)=O",-1.266,8038,"isobutyl acetate","acetic acid 2-methylpropyl ester","2-methylpropyl acetate","2-methylpropyl acetate","2-methylpropyl ethanoate","acetic acid isobutyl ester","InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H4H21-3H3","GJRQTCIYDGXPES-UHFFFAOYSA-N","C6H12O2",116.16,"CC(C)COC(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/8038","Validation"
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"Row572",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,10,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,90.1236,5.63273,16,6,15,5,0,0,0,64,20.7807,1.29879,0,0.25,2.77259,1.5,1.5874,3,14.6063,11.6667,0.483046,8.9468,0.559175,15.6471,0.977941,15.7895,0.986842,20.048,1.253,8.87594,0.554746,18,82,12,0,60,14,128,280,85,269,5.96891,5.47723,35,2.33333,8.7,7.1,35,-5.54269,35,3.55,2.48803,35,70,7.1,15,35,28.75,28.7682,37.9605,28.532,27.8468,27.8571,62.0331,2.33909,2.86787,2.86723,2.51524,2.87553,2.89945,2.89909,3.50704,0.809028,1.15722,4.62889,16.4161,14,2.33333,4.82843,2.91421,1.70711,0.957107,0.5,0.25,0.804738,0.582843,0.426777,0.319036,0.25,0.25,4.23071,1.89385,0.985599,0.491582,0.166667,0.0833333,0.705118,0.378769,0.2464,0.163861,0.0833333,0.0833333,4.82843,2.91421,1.70711,0.957107,0.5,0.25,1.13631,19.8995,1.67761,15.0518,9.50977,5.92208,4.92208,5.2643,4.85815,38,24,4,0.666667,2.22222,9,16,6,0.444444,0.214286,0.0888889,0.0333333,0.666667,2,0.861654,1.58496,2.14926,3.7043,32.2388,129.651,1.58496,2.55253,0.918296,2.52193,2.25163,1.10553,11.5981,0.736983,1.08361,1.95797,1.29879,20.7807,0.324699,2.70121,0.332437,1.54879,24.7807,0.387199,2.45121,0.396426,2.15564,34.4902,0.53891,1.84436,0.551753,2.15564,34.4902,0.53891,1.84436,0.551753,2.15564,34.4902,0.53891,1.84436,0.551753,2.15564,34.4902,0.53891,1.84436,0.551753,1.80194,0.000000000000000555112,9.88521,9.89167,13.1651,21.7729,9.80778,9.56457,9.56823,0.5,0.498544,-0.236842,-2.16265,0.517442,0.572254,0.571429,19.2704,19.2848,26.567,45.7085,19.0981,18.5569,18.565,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,2,1,0,0,0,0,0,3,2,1,0,0,0,0,0,21,21,1,0,10.8392,6.50884,6.50884,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,9,16,29,52,94,211,6,10,0,26,0,76,7.16738,6.17398,5.08887,3.58781,1.75524,0.50353,0.0633856,0,7.37638,8.34021,7.52858,6.43126,3.99292,2.11031,1.11336,0,15.9555,28.6403,22.0533,22.6495,19.3561,5.61134,7.87177,0,7.12406,8.01611,7.4493,6.45527,3.93772,2.17669,1.1845,0,0.480979,0.856378,1,0.230714,1.48204,0,0,0,0.372909,0.778089,0.923503,0.286995,2.05129,0,0,0,0.358018,0.793726,0.965363,0.195557,1.87984,0,0,0,0.990187,0.934225,0.996235,1.09806,0.993392,0,0,0,0.0278373,0.0349622,0.00941185,0.0137866,0,0,0,0,1.16504,0.578069,0.0865921,1.88634,0,0,0,0,1.04208,0.497622,0.191243,1.89682,0,0,0,0,1.05653,0.660332,0,1.32066,0,0,0,0,0.5,0.222222,0.125,0.08,0,0,0,0,0,0,0.1,0.0444445,0.025,0.016,0,0,0,0,0,0,0.185444,8.01247,8.00955,6.0948,5.99473,5.99337,5.89507,0,0,20.6814,20.5824,20.5806,20.4812,14.7074,14.7055,0,0,3.48436,3.47959,2.55975,2.45831,2.45789,2.3601,0,0,1.18892,1.0961,1.08622,0.984702,0.618855,0.609195,0,0,8.87938,8.65109,6.6527,5.72611,5.46791,4.6228,0,0,21.7416,20.771,20.719,19.7402,14.4087,14.358,0,0,4.71156,4.34227,3.02388,2.12184,1.66456,0.935889,0,0,2.73999,2.10943,1.46734,0.89254,0.575106,0.415322,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.613855,0,-0.0808276,"110-71-4","ETHYLENE GLYCOL DIMETHYL ETHER","Ethylene glycol dimethyl ether","1,2-dimethoxyethane","COCCOC",1.045,8071,"12-dimethoxyethane","12-dimethoxyethane","12-dimethoxyethane","12-dimethoxyethane","12-dimethoxyethane","12-dimethoxyethane","InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H21-2H3","XTHFKEDIFFGKHM-UHFFFAOYSA-N","C4H10O2",90.12,"COCCOC","https://pubchem.ncbi.nlm.nih.gov/compound/8071","Validation"
"Row574",0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,6,12,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,84.1632,4.67573,18,6,18,6,1,0,0,75.0586,16.5293,0.918296,0,0.125,4.15888,2,2,3,13.1833,9,0.355903,10.2206,0.567813,16.6824,0.926797,16.7611,0.931174,21.696,1.20533,10.3534,0.575188,24,24,24,3,24,12,132,132,108,108,5.38208,2.44949,27,1.8,10,8.5,17.5,0,21,4.25,0.666667,63,168,1.5,7.2,90,27,27,27,27,27,27,27,2,4,4,4,4,4,4,4,0,0,0,12,9,1.5,4.24264,3,2.12132,1.5,1.06066,0.75,0.707107,0.5,0.353553,0.25,0.176777,0.125,4.24264,3,2.12132,1.5,1.06066,0.75,0.707107,0.5,0.353553,0.25,0.176777,0.125,4.24264,3,2.12132,1.5,1.06066,0.75,1.5,18,1.8,20,0,4.16667,2.22222,1.33333,1.54321,36,18,3,0,0,9,0,1,0.5,0.25,0.125,0.0625,0,0,0,0,1.52193,3.78212,22.8289,102.117,0,2.58496,0,2.58496,1.9183,1.13564,8.1924,0.683575,0.910266,2.05599,0.918296,16.5293,0.220219,3.25163,0.220219,0.918296,16.5293,0.220219,3.25163,0.220219,0.918296,16.5293,0.220219,3.25163,0.220219,0.918296,16.5293,0.220219,3.25163,0.220219,0.918296,16.5293,0.220219,3.25163,0.220219,0.918296,16.5293,0.220219,3.25163,0.220219,2,1.79176,9,9,9,9,9,9,9,0.00000000000000177636,-0.00000000000000177636,0.00000000000000177636,0.00000000000000177636,0.00000000000000177636,0.00000000000000177636,0.00000000000000177636,18,18,18,18,18,18,18,0,0,12,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,6,6,6,6,0,0,0,0,0,6,6,6,0,0,0,0,0,36,36,1,0,11.8125,6.2069,6.74486,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,24,48,96,192,384,6,12,0,36,0,132,7.00706,8.05638,5.18315,1.17609,0.0845142,0,0,0,10.2206,15.1835,14.4102,7.18958,1.48447,0,0,0,17.2227,33.6932,46.4367,32.2141,10.4957,0,0,0,10.3534,15.4964,14.8654,7.51204,1.57933,0,0,0,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.203,6.098,6.098,5.9,5.9,5.801,0,0,20.7825,20.6775,20.6775,20.4795,20.4795,20.3805,0,0,2.673,2.568,2.568,2.37,2.37,2.271,0,0,1.267,1.162,1.162,0.964,0.964,0.865,0,0,8,7,7,5,5,4,0,0,22.5795,21.5795,21.5795,19.5795,19.5795,18.5795,0,0,4.47,3.47,3.47,1.47,1.47,0.47,0,0,3.064,2.064,2.064,0.936,0.064,0.064,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.920782,0,2.21211,"110-82-7","CYCLOHEXANE","Cyclohexane","cyclohexane","C1CCCCC1",-3.185,8078,"cyclohexane","cyclohexane","cyclohexane","cyclohexane","cyclohexane","cyclohexane","InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2","XDTMQSROBMDMFD-UHFFFAOYSA-N","C6H12",84.16,"C1CCCCC1","https://pubchem.ncbi.nlm.nih.gov/compound/8078","Validation"
"Row576",0,0,0,0,1,0,0,0,0,0,0,6,1,0,0,0,6,9,5,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,79.1027,7.19115,11,6,11,6,1,0,0,38.0537,14.8345,1.34859,0,0.125,4.15888,2,2,3,13.1833,9,0.355903,7.51656,0.683324,10.5216,0.956506,10.7571,0.977917,13.456,1.22327,8.30827,0.755297,24,70,24,3,70,12.5,132,250,108,297,5.38208,2.44949,27,1.8,10,8.5,17.5,0,21,4.25,0.666667,63,168,1.5,7.2,90,17.2143,17.2164,18.5323,17.1135,17.1365,16.9788,19.8796,2,5.45608,5.45576,5.24512,5.47126,5.4678,5.49135,5.61482,0.25,0.784722,1.56944,8.76788,13,2.16667,4.24264,3,2.12132,1.5,1.06066,0.75,0.707107,0.5,0.353553,0.25,0.176777,0.125,3.33397,1.84973,1.02456,0.566487,0.312602,0.172133,0.555661,0.308289,0.170761,0.0944146,0.0521003,0.0286888,4.24264,3,2.12132,1.5,1.06066,0.75,0.924866,18.5,1.8,20,3.90013,3.3498,1.55701,0.807698,0.869277,36,18,3,0,0,9,0,1,0.5,0.25,0.125,0.0625,0,0,0,0,1.52193,3.78212,22.8289,102.117,0,2.58496,0,3,1.9183,1.13564,8.1924,0.683575,0.910266,2.05599,1.34859,14.8345,0.389829,2.11084,0.354206,1.34859,14.8345,0.389829,2.11084,0.354206,2.48171,27.2989,0.717376,0.977717,0.651821,2.48171,27.2989,0.717376,0.977717,0.651821,2.73216,30.0537,0.789771,0.727273,0.7176,2.73216,30.0537,0.789771,0.727273,0.7176,2,1.79176,5.74063,5.74133,6.17852,6.63964,5.70774,5.71525,5.66394,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,11.5216,11.5229,12.5062,13.8297,11.4634,11.4766,11.3868,0,0,12,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,6,6,6,6,0,0,0,0,0,20.25,30.375,45.5625,0,0,0,0,0,36,124.688,3.46354,0.999994,11.8125,6.2069,6.74486,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,24,48,96,192,384,6,12,0,36,0,132,6.75188,7.19937,4.06141,0.461722,0.0140857,0,0,0,7.27452,8.86286,6.59972,2.16829,0.247412,0,0,0,11.0486,16.073,16.3854,8.34885,1.74928,0,0,0,11.619,13.735,9.62998,2.76246,0.263222,0,0,0,0.176172,0.176172,0.176172,0,0,0,0,0,0.876177,0.876177,0.876177,0,0,0,0,0,0.842567,0.842567,0.842567,0,0,0,0,0,0.995408,0.995408,0.995408,0,0,0,0,0,0.00765326,0.00765326,0.00765326,0,0,0,0,0,0.262389,0.262389,0.262389,0,0,0,0,0,0.206372,0.206372,0.206372,0,0,0,0,0,1.37305,1.37305,1.37305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.04421,6.2527,6.148,5.97065,5.85,5.73444,0,0,20.8428,20.7275,20.5848,20.4295,20.322,15.5895,0,0,3.02045,2.70962,2.618,2.4132,2.32,2.19874,0,0,1.64893,1.53,1.4024,1.232,1.12882,-0.0311553,0,0,8.70305,7.5504,7.22474,5.07944,4.77526,3.66711,0,0,22.782,21.8042,20.9476,19.3548,18.58,15.0274,0,0,5.01213,3.8492,3.69474,1.39375,1.24526,0.0849101,0,0,3.68798,2.60674,2.20729,1.47734,0.271926,0.157255,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.767319,1,0.860208,"110-86-1","PYRIDINE","Pyridine","pyridine","c1cccc[n]1",1.102,1049,"pyridine","pyridine","pyridine","pyridine","pyridine","pyridine","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N","C5H5N",79.1,"C1=CC=NC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/1049","Validation"
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"Row635",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,8,0,0,0,0,8,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152.152,8.00799,19,11,19,11,1,0,0,80.7106,27.9557,1.47135,3,0.0340207,6.76157,1.69231,1.84908,14,36.3063,27.6364,0.291477,12.9582,0.682008,19.0667,1.00351,19.4737,1.02493,24.104,1.26863,14.6748,0.772359,50,182,82,6,266,25,621,1323,529,2111,10.922,18.1934,152,2.76364,26.3333,19.381,126,0,166.5,9.69048,1.88684,264,881,9.57857,35.727,397,111.292,111.322,126.581,110.93,109.792,109.81,169.688,2.40203,3.71233,3.71201,3.53447,3.7162,3.72826,3.72808,4.10139,2.19157,3.85204,15.7628,23.0249,31.5,2.86364,8.26758,5.25322,4.31113,3.55268,2.49305,1.62917,0.751599,0.477565,0.307938,0.208981,0.138503,0.0958337,6.07311,3.11745,2.00873,1.30936,0.756208,0.424472,0.552101,0.283405,0.143481,0.0770211,0.0420116,0.0249689,8.26758,5.25322,4.31113,3.55268,2.49305,1.62917,0.850215,33.7894,2.20875,55.5282,23.2989,7.92003,3.28048,1.63834,2.36196,99,52,4.72727,0.710744,4.39669,19,95,19,0.559848,0.3418,0.166496,0.0728608,1,2,0.628988,1.78993,2.33611,5.61552,128.486,853.559,2.91398,3.43315,1.93626,3.94379,2.35457,1.6701,17.2946,0.48616,0.686151,1.55155,1.47135,27.9557,0.34637,2.77657,0.325265,2.54233,48.3042,0.598487,1.7056,0.562019,3.47135,65.9557,0.817188,0.776573,0.767394,3.89241,73.9557,0.916307,0.35552,0.860474,3.99767,75.9557,0.941087,0.250257,0.883744,3.99767,75.9557,0.941087,0.250257,0.883744,2.28184,1.79176,20.907,20.9132,24.1181,33.3557,20.8322,20.5976,20.6011,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,41.064,41.0787,48.5915,70.6545,40.8882,40.3367,40.345,0,0,28.8952,0,0,0,0,0,0,0,0,0,28.8952,0,0,0,0,0,0,0,14,17,18,17,10,7,4,1,0,42.75,64.875,92.0625,67.5,63.2813,37.9688,7.59375,0,110,427.531,3.88665,3.58032,21.3833,11.1678,11.4624,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,56,128,290,664,1185,11,22,0,78,0,340,13.0274,17.2143,17.9641,15.0196,7.55505,2.3424,0.399072,0.0211285,12.5726,16.6609,17.265,13.9475,9.44084,5.91734,2.52023,0.371119,20.4599,31.5366,34.2336,36.9457,26.4138,19.4659,11.6127,2.62392,17.8158,23.3734,22.5606,15.8548,10.4973,6.80334,2.9609,0.394832,0.730302,0.721016,0.248307,-0.00151022,-0.0522989,0.612666,0,0,0.256568,0.157919,0.275473,0.494877,1.57965,2.1294,0,0,0.523079,0.55157,0.472254,0.516284,1.28347,2.44759,0,0,0.746999,0.780437,0.888796,1.17022,1.15476,0.949738,0,0,0.120302,0.137181,0.19063,0.149969,0.132228,0.088709,0,0,0.437717,0.30803,0.707084,0.802086,1.21006,1.07754,0,0,0.61299,0.725128,1.00697,1.07012,1.36106,2.44742,0,0,0.6855,0.670087,1.25176,1.28952,1.27663,0.37358,0,0,2,1.55556,0.875,0.382222,0.152778,0.04,0,0,0,0,0.2,0.155556,0.0875,0.0382222,0.0152778,0.004,0,0,0,0,0.500556,8.02916,8.00606,8.00369,6.30751,6.16463,6.14638,5.99505,5.97786,20.8897,20.7481,20.728,20.5868,20.5806,20.43,20.4111,20.2751,3.51604,3.47267,3.46838,2.7748,2.63191,2.61438,2.46041,2.42745,1.42613,1.23742,1.21923,1.09138,1.08188,0.646081,0.626295,0.412072,9.23872,8.76344,8.26666,8.07668,7.28258,6.9667,5.7484,5.1993,23.1418,22.1042,21.8398,20.9763,20.6747,19.4089,19.196,18.1184,5.27916,4.80927,4.1434,3.91558,3.66118,3.09018,2.06557,1.4815,4.01171,3.14816,2.74557,2.38095,1.65407,1.39266,0.903296,0.897795,1,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.108058,0.545455,1.46573,"119-36-8","METHYL SALICYLATE","Methyl salicylate","methyl 2-hydroxybenzoate","COC(=O)c1ccccc1O",-1.313,4133,"methyl 2-hydroxybenzoate","2-hydroxybenzoic acid methyl ester","methyl 2-hydroxybenzoate","methyl 2-hydroxybenzoate","methyl 2-oxidanylbenzoate","2-hydroxybenzoic acid methyl ester","InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-59H1H3","OSWPMRLSEDHDFF-UHFFFAOYSA-N","C8H8O3",152.15,"COC(=O)C1=CC=CC=C1O","https://pubchem.ncbi.nlm.nih.gov/compound/4133","Validation"
"Row643",0,0,0,0,1,0,0,0,0,0,0,7,1,7,0.5,1,6,18,8,0,0,0,0,9,0,3,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,235.069,10.685,22,14,22,14,1,0,2,98.1075,38.8233,1.76469,5,0.0160375,8.26565,1.61538,1.80472,18,53.0709,45.1429,0.291571,16.1399,0.73363,22.6078,1.02763,22.7773,1.03533,27.72,1.26,20.0263,0.910287,66,199.21,112,8,300.306,31.6667,1256,2309.21,1108,3408.42,14.1537,92.0054,316,3.47253,37.4714,26.0603,270.5,0,431,13.0302,2.81976,474,1739,15.3062,65.9762,742,223.907,223.634,280.264,234.289,229.899,233.204,378.545,2.37126,2.84345,2.8447,2.64539,2.79457,2.80966,2.79334,3.093,2.59199,3.57831,16.3844,56.3223,35.1914,2.51367,10.7152,6.50291,6.11259,4.42175,2.82796,2.20573,0.76537,0.464493,0.321715,0.21056,0.128543,0.0848358,8.8409,4.60551,3.5167,2.07591,1.26468,0.750404,0.631493,0.328965,0.185089,0.0988526,0.0574855,0.0288617,10.0485,6.11801,5.59323,4.01126,2.43962,1.92731,0.986895,47.3395,2.49427,79.3989,33.303,11.4643,4.75259,3.2419,3.89179,168,88,6.28571,1.04082,7.42857,32,184,28,0.588435,0.321413,0.134052,0.0779918,1,2,0.543908,2.21702,2.78552,6.30031,253.482,1990.9,3.37878,3.78005,1.95021,4.2159,2.71191,1.81568,27.9006,0.451411,0.674368,1.31807,1.76469,38.8233,0.395722,2.69474,0.375432,2.89551,63.7011,0.649299,1.56393,0.616007,3.93626,86.5977,0.882682,0.523172,0.837424,4.2433,93.3526,0.951534,0.216131,0.902745,4.2433,93.3526,0.951534,0.216131,0.902745,4.2433,93.3526,0.951534,0.216131,0.902745,2.30136,1.79176,33.0692,33.0283,41.5078,56.2051,34.6971,34.0346,34.5702,2.04412,2.07023,-0.29812,-2.86231,1.16224,1.35228,1.09036,64.0943,63.9863,83.3138,115.273,68.2319,66.7169,68.05,0,0,40.3413,0,0,0,0,0,0,0,0,0,40.3413,0,0,0,0,0,0,0,19,21,22,26,21,15,13,6,2,46.25,67.875,110.438,99,76.7813,88.5938,60.75,22.7813,173,635.969,3.67612,5.22019,27.069,14.1463,14.3509,0,0,0,0,0,0,0,0,6,0,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,14,33,73,169,382,881,1566,14,28,0,104,0,454,19.9307,30.7132,34.0921,29.9182,21.7848,20.2362,9.97888,8.7046,15.7544,22.0063,23.2989,19.4016,16.7789,14.3543,8.00883,3.30964,24.1157,38.8355,50.3819,41.3256,34.1342,35.5285,23.9802,10.1306,23.9712,34.2482,36.0585,31.48,24.4117,19.5225,11.9963,5.40084,0.321009,0.418534,0.373388,0.630183,0.0139303,-0.420383,0.231164,-1.4501,0.241728,0.236903,0.454348,0.351526,0.625714,0.410339,0.171663,0.239471,0.598788,0.474387,0.51486,0.798818,0.881539,0.453449,0.580397,0.200077,0.0971722,0.184977,0.269901,0.640714,0.292365,0.462173,0.396875,1.47094,0.6422,0.863609,1.07227,0.959023,0.908056,1.09058,1.93078,2.75386,0.325334,0.69269,0.797143,0.420469,0.671686,0.682866,0.684747,0.189947,0.623448,0.928084,0.924023,0.973681,1.26782,0.939812,1.70595,0.425459,0.551092,0.622942,0.895019,0.854578,1.35698,2.33212,1.88802,6.12618,4,2,0.8125,0.853333,0.395833,0.202449,0.118056,0,0,0,0.307692,0.153846,0.0625,0.065641,0.0304487,0.015573,0.0090812,0,0,0,0.644782,17.0021,17.0001,8.02889,8.00983,7.99915,6.30156,6.14775,6.14652,22.457,22.4547,20.8802,20.7317,20.7265,20.7244,20.5837,20.4344,3.51569,3.4802,3.45917,3.29773,3.29387,2.76228,2.6146,2.60879,1.2343,1.22866,1.16621,1.0831,0.959753,0.651289,0.624699,0.411544,17.0936,17.0913,9.19466,8.88757,8.19952,8,7.20266,7.15443,23.4582,23.0072,22.3969,22.174,21.5989,21.4492,20.8223,19.4407,5.27645,5.00702,4.50923,4.15192,3.7967,3.46,3.15576,3.04634,4.09794,3.3425,3.2072,2.89133,2.17737,2.03317,1.86562,1.3577,1,0,1,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,1,3,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,0,3,0,0,0,0,1,0,0,1,1,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,-0.0887074,0.428571,2.64579,"120-36-5","DICHLORPROP","Dichlorprop","2-(2,4-dichlorophenoxy)propanoic acid","CC(Oc1ccc(Cl)cc1Cl)C(O)=O",-2.827,8427,"2-(24-dichlorophenoxy)propanoic acid","2-(24-dichlorophenoxy)propanoic acid","2-(24-dichlorophenoxy)propanoic acid","2-(24-dichlorophenoxy)propanoic acid","2-[24-bis(chloranyl)phenoxy]propanoic acid","2-(24-dichlorophenoxy)propionic acid","InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H1H3(H1213)","MZHCENGPTKEIGP-UHFFFAOYSA-N","C9H8Cl2O3",235.06,"CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/8427","Validation"
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"Row659",0,0,0,0,1,0,0,0,0,0,0,8,1,9,0.529412,2,6,22,12,0,0,0,0,9,1,5,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,277.238,9.55994,29,17,29,17,1,0,0,140.881,57.7229,1.99045,6,0.00694444,9.93963,1.6063,1.79442,25,70.2352,63.5294,0.274827,19.9267,0.687128,29.4118,1.0142,29.9474,1.03267,36.976,1.27503,21.5799,0.744134,82,263.332,156,10,492.371,39.1667,2107,3899.95,1879,6519.26,16.9923,252.373,540,3.97059,50.4802,33.5183,459,0,833.5,16.7591,3.02073,734,2744,21.7825,105.494,1200,321.571,320.531,482.856,397.71,388.107,394.211,677.229,2.49656,2.73695,2.73982,2.32985,2.47194,2.49333,2.46709,3.04741,3.815,3.69712,24.8357,140.821,44.4414,2.6142,13.052,7.91483,7.28612,5.68915,3.94249,2.40139,0.767767,0.465578,0.303589,0.203184,0.131416,0.0774642,11.2869,7.09835,6.22905,4.44584,2.08088,1.15516,0.663935,0.41755,0.259544,0.15878,0.0693626,0.0372631,12.552,7.2835,6.14313,4.65713,3.40468,2.01146,1.25265,61.7938,2.71981,107.765,43.6126,14.2566,5.69079,3.57708,4.77241,233,122,7.17647,1.24567,11.3218,46,298,37,0.587325,0.347129,0.151173,0.0640783,0.8,2,0.480878,2.30719,3.00585,6.8664,408.796,3707.86,3.33718,4.05861,2.18367,4.58747,2.85753,1.92895,35.8235,0.407923,0.618351,1.17158,1.99045,57.7229,0.409727,2.86753,0.391245,2.64974,76.8423,0.54544,2.20824,0.520836,3.78834,109.862,0.779818,1.06964,0.744642,3.9523,114.617,0.813569,0.905678,0.776871,3.9523,114.617,0.813569,0.905678,0.776871,3.9523,114.617,0.813569,0.905678,0.776871,2.35652,1.79176,39.3039,39.1814,59.4659,84.8874,48.5331,47.3361,48.0782,2.61786,2.62644,-0.577769,-5.5099,1.30203,1.51554,1.37606,77.4295,77.2166,119.51,175.965,95.7641,93.1567,94.7803,0,0,48.0794,0,0,0,0,0,0,0,0,0,48.0794,0,0,0,0,0,0,0,24,28,30,31,32,30,31,14,0,59.25,90.375,135.938,163.125,179.156,218.531,81,0,254,1005.88,3.96014,8.47775,32.859,17.1325,17.3015,0,19,7,6,0,0,0,0,44,16,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,41,93,223,512,1228,2131,17,34,0,130,0,598,33.4649,42.6511,40.3668,36.4576,27.9779,23.7471,19.6919,18.0942,19.1612,26.3128,29.7573,30.5399,25.2276,20.4398,16.8499,12.3299,31.5515,55.1231,52.0173,71.6263,61.5349,48.2591,45.5216,35.3205,28.2109,37.78,45.0403,46.3808,36.7164,30.1625,23.8578,14.9272,0.284577,-0.00965752,0.140602,0.175833,0.345285,0.212486,-0.354799,-0.327314,0.0901479,0.0888154,0.218637,0.473178,0.436573,0.346972,1.09053,0.105898,0.284322,0.402629,0.41408,0.531328,0.737667,0.615628,1.13843,0.0616318,0.835102,0.569194,0.43185,0.404321,0.435956,0.511442,0.734734,0.802526,0.442096,0.749396,0.736697,0.761301,1.03538,0.839402,0.932719,0.679236,0.639728,0.429436,1.05072,0.999993,0.478431,1.10515,0.574771,0.861553,0.766806,0.763483,1.34531,1.07388,0.88736,1.75518,0.985882,0.942162,0.747567,1.75573,1.45667,1.10122,1.24304,1.54821,2.25526,3.364,5.5,2.44445,1.6875,0.853333,0.548611,0.364898,0.243056,0.0987654,0,0,0.34375,0.152778,0.105469,0.0533333,0.0342882,0.0228061,0.015191,0.00617284,0,0,0.733788,16.0425,14.9618,8.05458,8.00492,8.0045,8.0034,7.99905,6.95716,24.6406,24.2205,20.8912,20.7509,20.7284,20.5827,20.5805,20.5788,3.5529,3.49717,3.47086,3.46978,3.45916,2.87357,2.76328,2.73184,1.09077,1.00964,0.688093,0.645009,0.635226,0.609242,0.529306,-0.100248,17.1192,14.3052,9.46808,8.77071,8.41421,8.24543,8.00906,8,25.985,23.2032,23.1317,22.0591,21.8737,20.7452,20.7305,20.6043,5.38331,5.19962,4.82878,4.16523,4.08081,3.84406,3.46442,3.46,4.61877,3.9995,3.018,2.74789,2.42023,1.99521,1.8838,1.81366,3,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.45943,-0.518942,0.352941,2.64558,"122-14-5","FENITROTHION","Fenitrothion","O,O-dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate","Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC",-3.863,31200,"dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-lambda5-phosphane","dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidenephosphorane","dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane","dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane","dimethoxy-(3-methyl-4-nitro-phenoxy)-sulfanylidene-lambda5-phosphane","dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-phosphorane","InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(1713-2)14-3/h4-6H1-3H3","ZNOLGFHPUIJIMJ-UHFFFAOYSA-N","C9H12NO5PS",277.24,"CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/31200","Validation"
"Row667",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,10,0,0,0,0,8,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122.169,6.42995,19,9,19,9,1,0,0,80.7106,23.4913,1.23639,2,0.0589256,5.66296,1.74194,1.87614,9,26.799,20,0.33101,12.232,0.643789,18.1647,0.956037,18.4211,0.969529,23.32,1.22737,14.0451,0.739216,40,98,58,5,148,19,381,648,319,802,8.90921,8,90,2.5,19.0667,14.7476,68,0,93.5,7.37381,1.54422,162,487,5.8381,22.1238,247,68.125,68.1305,70.8882,68.0596,67.854,67.8571,78.1099,2.1804,3.90936,3.90927,3.8584,3.91047,3.91393,3.91388,4.00174,1.32667,2.85219,5.8837,32.1827,20.8333,2.31481,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.743359,0.480633,0.321286,0.226065,0.14478,0.0981267,5.46372,3.10563,2.02,1.34459,0.73165,0.448297,0.60708,0.34507,0.183636,0.112049,0.0609709,0.0320212,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,1.03521,26.5315,2.05584,39.7458,18.5293,6.30404,2.64738,1.54232,1.85435,77,40,4.44444,0.938272,3.33333,16,36,12,0.551852,0.30822,0.136106,0.0784235,1,2,0.704428,1.97494,2.25014,4.98604,81.0049,448.744,2.72548,3.14264,1.83659,3.50326,2.29593,1.50762,12.6828,0.47976,0.68231,1.44891,1.23639,23.4913,0.291056,3.01154,0.277252,2.22007,42.1813,0.522624,2.02786,0.497837,3.26083,61.9557,0.767628,0.987099,0.731221,3.47135,65.9557,0.817188,0.776573,0.77843,3.47135,65.9557,0.817188,0.776573,0.77843,3.47135,65.9557,0.817188,0.776573,0.77843,2.19399,1.79176,15.9132,15.9146,16.6334,18.6157,15.8965,15.8441,15.8449,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,31.5764,31.5799,33.3852,38.3127,31.5342,31.4021,31.4041,0,0,22.3238,0,0,0,0,0,0,0,0,0,22.3238,0,0,0,0,0,0,0,11,12,12,14,8,2,0,0,0,32.25,48.375,79.3125,47.25,15.1875,0,0,0,77,263.875,3.42695,2.1071,17.5496,9.17677,9.51955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.1991,13.035,11.5385,6.29039,3.35378,1.93356,0.433368,0.0211285,12.1317,16.5519,16.6047,12.2416,7.31559,3.36673,1.35336,0.371119,19.1279,30.2637,37.1881,32.7225,24.9332,13.0097,6.61471,2.62392,17.157,23.1638,22.1196,15.2033,8.73191,3.64292,1.3052,0.394832,1.00011,0.882583,0.687454,0.414159,0.257143,-0.133236,0,0,0.425713,0.387796,0.785031,0.716885,0.685943,2.02391,0,0,0.726703,0.679752,0.941355,1.02383,0.770559,0.967162,0,0,0.835975,0.889975,0.981723,1.00772,1.20429,1.70637,0,0,0.070827,0.0800627,0.0874024,0.173471,0.168657,0.0743688,0,0,0.201331,0.29743,0.252117,0.603396,1.23121,1.58443,0,0,0.571103,0.650372,0.536267,1.63414,2.17093,1.1496,0,0,0.268513,0.475412,0.625093,0.802305,0.511667,0.627033,0,0,2,0.888889,0.25,0.342222,0.118056,0,0,0,0,0,0.25,0.111111,0.03125,0.0427778,0.0147569,0,0,0,0,0,0.449896,8.00612,6.30984,6.17561,6.148,6.0883,5.9095,5.85,5.81931,20.8907,20.7574,20.7275,20.6686,20.4897,20.4295,20.4008,20.2739,3.47274,2.77834,2.64351,2.618,2.55761,2.37903,2.32,2.28802,1.54185,1.53,1.26129,1.232,1.16032,1.08412,0.937946,0.646102,8.82109,8.22492,7.30745,7.22474,6.65537,5.20936,4.77526,4.35489,23.1382,22.1858,21.8042,21.3478,19.8522,19.3548,19.0656,18.0682,5.11318,4.3539,3.69474,3.50642,2.96299,1.65981,1.24526,0.796254,3.95567,3.00039,2.60674,1.97408,1.25953,0.942874,0.520649,0.227161,1,1,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.198853,0.666667,2.19267,"123-07-9","P-ETHYLPHENOL","4-Ethylphenol","4-ethylphenol","CCc1ccc(O)cc1",-1.475,31242,"4-ethylphenol","4-ethylphenol","4-ethylphenol","4-ethylphenol","4-ethylphenol","4-ethylphenol","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-69H2H21H3","HXDOZKJGKXYMEW-UHFFFAOYSA-N","C8H10O",122.16,"CCC1=CC=C(C=C1)O","https://pubchem.ncbi.nlm.nih.gov/compound/31242","Validation"
"Row668",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,6,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122.125,8.14168,15,9,15,9,1,0,0,58.6034,21.4421,1.42947,2,0.0589256,5.66296,1.74194,1.87614,9,26.799,20,0.33101,10.5399,0.702661,14.9294,0.995294,15.2632,1.01754,18.896,1.25973,12.3252,0.821679,40,138,58,5,181,20,381,849,319,1393,8.90921,8,90,2.5,19.0667,14.7476,68,0,93.5,7.37381,1.54422,162,487,5.8381,22.1238,247,63.25,63.258,67.3026,63.1541,62.8526,62.8571,80.3415,2.1804,4.09214,4.09196,3.99,4.09436,4.10129,4.10119,4.3415,1.48556,3.03615,11.5448,44.9814,26.3333,2.92593,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.743359,0.480633,0.321286,0.226065,0.14478,0.0981267,4.74221,2.56935,1.70938,1.02917,0.552889,0.347572,0.526913,0.285483,0.155398,0.0857642,0.0460741,0.0248266,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.85645,27.2386,2.05584,39.7458,14.9197,5.98442,2.4211,1.37238,1.60987,77,40,4.44444,0.938272,3.33333,16,36,12,0.551852,0.30822,0.136106,0.0784235,1,2,0.704428,1.97494,2.25014,4.98604,81.0049,448.744,2.72548,3.14264,1.65774,3.70242,2.29593,1.50762,12.6828,0.47976,0.68231,1.44891,1.42947,21.4421,0.365885,2.47742,0.336511,2.22561,33.3841,0.569661,1.68129,0.523927,3.10689,46.6034,0.795234,0.8,0.73139,3.37356,50.6034,0.863489,0.533333,0.794165,3.37356,50.6034,0.863489,0.533333,0.794165,3.37356,50.6034,0.863489,0.533333,0.794165,2.19399,1.79176,14.5617,14.5638,15.6303,19.1228,14.5367,14.4581,14.4593,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,28.6234,28.629,31.4975,41.1074,28.5559,28.344,28.3472,0,0,22.5619,0,0,0,0,0,0,0,0,0,22.5619,0,0,0,0,0,0,0,11,12,12,14,8,2,0,0,0,35.25,52.875,86.0625,64.125,30.375,0,0,0,77,312.188,4.05438,2.65185,17.5496,9.17677,9.51947,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.1955,12.9471,11.7407,6.32474,3.09775,1.97004,0.11883,0,10.4396,13.913,13.5335,8.40946,3.37809,1.11406,0.375114,0,15.7878,22.8647,28.0658,25.0428,12.5401,4.20756,2.18471,0,15.764,20.5482,18.4925,9.88895,3.41788,0.967406,0.288453,0,0.736225,0.663529,0.324084,-0.300285,-0.70627,0.388025,0,0,0.305676,0.761778,1.06311,0.2323,0.887138,0.736022,0,0,0.796265,0.993372,0.936193,0.295191,0.446645,0.0164539,0,0,0.741838,0.813026,0.944248,1.01036,1.14621,2.16969,0,0,0.104557,0.113993,0.13381,0.265132,0.385647,0.0242457,0,0,0.331178,0.194629,0.313596,0.680563,0.235695,0.358458,0,0,0.839144,0.424115,0.116225,0.946652,0.188284,1.0251,0,0,0.525712,0.592504,1.05142,1.91917,2.36571,0.144187,0,0,2,0.888889,0.25,0.342222,0.118056,0,0,0,0,0,0.25,0.111111,0.03125,0.0427778,0.0147569,0,0,0,0,0,0.449896,8.02197,8.00603,6.30781,6.16326,6.148,5.98251,5.85,5.82657,20.8896,20.7484,20.7275,20.5846,20.4295,20.4115,20.275,14.7083,3.50324,3.47268,2.77544,2.6286,2.618,2.43637,2.32,2.29279,1.55858,1.53,1.4168,1.232,1.22391,1.08209,0.646106,0.413959,8.93329,8.73357,8.07032,7.22474,7.01913,5.45178,4.77526,4.36718,23.1316,22.1159,21.8042,20.8148,19.3548,19.2431,18.1049,14.5294,5.15423,4.64607,4.02475,3.69474,3.09776,1.70384,1.24526,0.763777,3.97648,3.1037,2.60674,2.17559,1.2858,0.898763,0.744589,0.157255,0,0,0,0,0,0,0,4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,4,1,1,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.0928263,0.666667,1.15599,"123-08-0","4-HYDROXYBENZALDEHYDE","p-Hydroxybenzaldehyde","4-HYDROXYBENZALDEHYDE","Oc1ccc(C=O)cc1",-0.976,126,"4-hydroxybenzaldehyde","4-hydroxybenzaldehyde","4-hydroxybenzaldehyde","4-hydroxybenzaldehyde","4-oxidanylbenzaldehyde","4-hydroxybenzaldehyde","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-59H","RGHHSNMVTDWUBI-UHFFFAOYSA-N","C7H6O2",122.12,"C1=CC(=CC=C1C=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/126","Validation"
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"Row673",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,6,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,110.114,7.86529,14,8,14,8,1,0,0,53.303,20.2834,1.44882,2,0.0833333,4.96981,1.71429,1.86121,7,21.8258,15.5,0.327327,9.53992,0.681423,13.9608,0.997199,14.251,1.01793,17.68,1.26286,11.218,0.801289,36,118,52,5,180,18,272,598,222,925,7.66272,6.48074,62,2.21429,16.0333,12.7667,44.6667,0,57.5,6.38333,1.14039,122,349,4.22381,15.9333,182,42.75,42.7595,47.5395,42.6366,42.2804,42.2857,60.0572,2.19238,4.54352,4.54327,4.40812,4.54646,4.55564,4.55551,4.78893,1.49741,2.64556,10.5822,44.792,23.3333,2.91667,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.747891,0.473462,0.336504,0.230453,0.142675,0.108728,4.20383,2.26858,1.5164,0.849709,0.452632,0.286066,0.525479,0.283573,0.15164,0.0849709,0.0452632,0.0238389,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.850718,23.8809,1.92449,33.3725,12,5.28286,1.94364,1.31083,1.2835,58,30,3.75,0.75,2.25,14,12,6,0.566667,0.288462,0.12194,0.0797246,0.666667,2,0.75,1.5,1.99054,4.64946,55.7352,288.266,0.811278,2.98085,1.5,3.31128,2.11673,1.41609,12.0231,0.596761,0.82341,1.84795,1.44882,20.2834,0.380531,2.35854,0.354454,2.23593,31.303,0.587265,1.57143,0.547021,2.23593,31.303,0.587265,1.57143,0.547021,2.23593,31.303,0.587265,1.57143,0.547021,2.23593,31.303,0.587265,1.57143,0.547021,2.23593,31.303,0.587265,1.57143,0.547021,2.17009,1.79176,11.0407,11.0435,12.4577,16.2246,11.0074,10.903,10.9046,0.5,0.498544,-0.236842,-2.16265,0.517442,0.572254,0.571429,21.5814,21.5884,25.1522,34.6118,21.4974,21.2338,21.2377,0,0,18.8,0,0,0,0,0,0,0,0,0,18.8,0,0,0,0,0,0,0,10,10,10,12,4,0,0,0,0,29.25,43.875,72.5625,30.375,0,0,0,0,62,214.563,3.46069,1.72021,15.5328,8.18817,8.59814,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,38,84,180,394,730,8,16,0,56,0,232,9.22334,12.1674,9.79645,3.82486,1.98443,0.223574,0.00704285,0,9.33929,12.3764,11.3329,5.99122,1.95661,0.502816,0.123706,0,15.1626,20.9555,26.8155,20.7715,9.08056,2.62014,0.874641,0,14.0812,18.0768,15.1268,7.08606,2.12153,0.452796,0.131611,0,0.845519,0.585287,0.28788,-0.455637,0.162289,0,0,0,0.21751500000000001,0.748647,1.08788,-0.0460357,2.03911,0,0,0,0.869972,0.970153,1.01141,0.427323,0.516546,0,0,0,0.69682,0.849874,0.960543,0.986297,2.17297,0,0,0,0.142216,0.1431,0.192336,0.526541,0,0,0,0,0.178178,0.232117,0.131541,0.0125219,0,0,0,0,0.857554,0.401924,0.0890965,1.73243,0,0,0,0,0.477913,0.76466,1.09237,1.91165,0,0,0,0,2,0.888889,0.25,0.302222,0,0,0,0,0,0,0.285714,0.126984,0.0357143,0.0431746,0,0,0,0,0,0,0.491587,8.00726,8.00498,6.30043,6.148,6.14375,5.85,5.84631,5.69926,20.8832,20.7288,20.7275,20.4309,20.4295,20.2812,14.7091,14.7072,3.47415,3.47133,2.76681,2.618,2.60878,2.32,2.31304,2.16789,1.68938,1.53913,1.53,1.24541,1.232,1.09186,0.647208,0.645008,8.90057,8.5642,7.74862,7.22474,6.7372,4.77526,4.57556,3.47385,23.0697,21.8981,21.8042,19.4915,19.3548,18.2202,14.5327,14.5261,5.14036,4.43549,3.69474,3.51607,2.8184,1.24526,0.968322,0.0786382,3.93906,2.91443,2.60674,1.25802,1.18602,0.546843,0.472337,0.157255,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,0.86907,0.75,0.893132,"123-31-9","HYDROQUINONE","Hydroquinone","benzene-1,4-diol","Oc1ccc(O)cc1",-0.184,785,"benzene-14-diol","benzene-14-diol","benzene-14-diol","benzene-14-diol","benzene-14-diol","hydroquinone","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-47-8H","QIGBRXMKCJKVMJ-UHFFFAOYSA-N","C6H6O2",110.11,"C1=CC(=CC=C1O)O","https://pubchem.ncbi.nlm.nih.gov/compound/785","Validation"
"Row674",0,0,0,0,1,0,0,0,0,0,0,3,1,0,0,3,0,11,4,0,0,0,0,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,112.089,9.34075,12,8,12,8,1,0,0,43.0195,23.0195,1.9183,2,0.0833333,4.96981,1.71429,1.86121,7,21.8258,15.5,0.327327,8.35241,0.696034,12.5098,1.04248,12.9312,1.0776,15.6,1.3,7.51128,0.62594,36,154,52,5,194,19,272,702,222,1201,7.66272,6.48074,62,2.21429,16.0333,12.7667,44.6667,0,57.5,6.38333,1.14039,122,349,4.22381,15.9333,182,45.3367,45.3494,52.9925,44.8963,44.8202,44.2222,57.9591,2.19238,4.55705,4.55638,4.15721,4.57795,4.58525,4.61203,4.85086,1.96796,3.19597,12.7839,5.33088,26.3333,3.29167,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.747891,0.473462,0.336504,0.230453,0.142675,0.108728,3.9712,2.06893,1.31183,0.694982,0.357908,0.212789,0.4964,0.258616,0.131183,0.0694982,0.0357908,0.0177324,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.775849,24.7891,1.92449,33.3725,12,5.15558,1.86014,1.24143,1.19876,58,30,3.75,0.75,2.25,14,12,6,0.566667,0.288462,0.12194,0.0797246,0.666667,2,0.75,1.5,1.99054,4.64946,55.7352,288.266,0.811278,2.98085,1.5,3.40564,2.11673,1.41609,12.0231,0.596761,0.82341,1.84795,1.9183,23.0195,0.535095,1.66667,0.491003,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.17009,1.79176,11.4336,11.4368,13.3964,14.837,11.3258,11.3023,11.1592,0.785714,0.783479,-0.430391,-2.80692,0.83981,0.886248,0.942764,22.3627,22.371,27.5293,32.727,22.1563,22.0467,21.8301,0,0,18.8,0,0,0,0,0,0,0,0,0,18.8,0,0,0,0,0,0,0,10,10,10,12,4,0,0,0,0,21,22,35,16,0,0,0,0,62,129,2.08065,0.755457,15.5328,8.18817,8.59814,0,6,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,38,84,180,394,730,8,16,0,56,0,232,9.7198,13.1346,10.2635,3.48889,1.78842,0,0,0,7.75665,10.1885,8.92564,3.91926,0.75835,0,0,0,13.6705,20.7001,24.3172,13.8804,3.71155,0,0,0,11.6009,14.3015,10.834,3.70211,0.450131,0,0,0,0.242446,-0.238923,-0.174554,-0.390381,0.112316,0,0,0,0.383842,0.56479,0.894022,-0.0509871,0.217034,0,0,0,0.90989,0.710698,0.555943,0.0328871,0.00203029,0,0,0,0.674967,0.889466,1.01904,0.732928,1.82752,0,0,0,0.183336,0.135283,0.112515,0.450731,0,0,0,0,0.215112,0.599263,0.702367,0.322415,0,0,0,0,0.811973,0.841925,0.339795,0.227553,0,0,0,0,1.25554,1.77651,1.54491,1.54683,0,0,0,0,2,0.888889,0.25,0.302222,0,0,0,0,0,0,0.285714,0.126984,0.0357143,0.0431746,0,0,0,0,0,0,0.491587,8.02327,8.02075,7.10885,6.9104,6.23701,6.01217,5.93286,5.75469,20.8233,20.6273,20.5464,20.34,15.6964,15.4966,14.7036,14.7017,3.50577,3.50222,3.04543,2.85235,2.70118,2.4531,2.37962,2.22033,1.63235,1.46527,1.38635,1.1496,0.41587,0.414117,0.0924364,-0.10599,9.15972,8.87281,8,7.53859,6.62723,5.28688,4.7159,3.79886,22.6132,21.4579,20.5075,18.7716,16.4053,14.6414,14.356,14.1827,5.18846,4.70733,3.9079,3.66771,2.55067,1.48959,0.980153,0.168192,3.61664,2.83411,2.09443,1.66755,0.894031,0.821173,0.52909,0.172314,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.473197,0,-0.841631,"123-33-1","MALEIC HYDRAZIDE","Maleic hydrazide","1,2-dihydropyridazine-3,6-dione","O=C1C=CC(=O)NN1",-1.271,21954,"12-dihydropyridazine-36-dione","12-dihydropyridazine-36-dione","12-dihydropyridazine-36-dione","12-dihydropyridazine-36-dione","12-dihydropyridazine-36-dione","maleic hydrazide","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H(H57)(H68)","BGRDGMRNKXEXQD-UHFFFAOYSA-N","C4H4N2O2",112.09,"C1=CC(=O)NNC1=O","https://pubchem.ncbi.nlm.nih.gov/compound/21954","Validation"
"Row675",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,12,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,88.1514,4.8973,18,6,17,5,0,0,0,75.0586,20.4295,1.13497,1,0.288675,2.48491,1.38462,1.51309,3,14.0703,10.6667,0.432049,9.93544,0.551969,17.0706,0.948366,17.166,0.953666,22.072,1.22622,9.97744,0.554302,20,44,20,1,44,13,118,198,73,165,5.69942,7.2111,32,2.13333,9,7.36667,32,-5.0676,29,3.68333,2.05211,32,58,7.36667,15,32,30.875,30.8783,32.5329,30.8358,30.7124,30.7143,36.866,2.62721,3.15446,3.15432,3.0803,3.15607,3.1611,3.16102,3.28887,1.16898,2.23667,4.84722,27.0599,14.3333,2.38889,4.99156,2.77006,2.18252,0.866025,0.57735,0,0.831927,0.554011,0.436504,0.288675,0.288675,0,4.43878,2.37918,1.90613,0.70645,0.258199,0,0.739796,0.475835,0.381226,0.235483,0.129099,0,4.99156,2.77006,2.18252,0.866025,0.57735,0,1.42751,17.3274,1.57682,16.004,11.5098,5.96104,3.16261,5.29876,3.14207,31,20,3.33333,0.666667,2,8,16,6,0.502778,0.201659,0.0779221,0,1,2,0.861654,1.45915,1.90861,3.74173,28.6292,119.735,1.9183,2.55373,1.45915,2.44644,1.98747,1.12961,11.4338,0.882137,1.20076,2.636,1.13497,20.4295,0.27218,3.03495,0.277671,1.83361,33.0049,0.439721,2.33632,0.448593,2.97494,53.5489,0.713427,1.19499,0.72782,2.97494,53.5489,0.713427,1.19499,0.72782,2.97494,53.5489,0.713427,1.19499,0.72782,2.97494,53.5489,0.713427,1.19499,0.72782,1.90211,0.00000000000000144329,10.6442,10.6454,11.2566,12.8899,10.6298,10.5847,10.5854,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,21.0384,21.0416,22.6316,26.861,21.001,20.8833,20.885,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,2,0,0,0,0,0,0,3,2,0,0,0,0,0,0,21,21,1,0,10.6792,6.58907,6.58907,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,10,18,36,65,130,270,6,10,0,30,0,100,6.36697,6.9547,5.33265,3.87508,0.930123,0.0422571,0,0,8.83512,11.8348,11.9839,8.64257,3.82007,0.742237,0,0,16.9983,29.9816,36.9704,36.2652,21.1012,5.24785,0,0,8.84106,11.9343,12.175,8.75539,3.79489,0.789665,0,0,0.9927,0.9927,0.8584,0.186901,0,0,0,0,0.619133,1.06871,0.926227,0.888912,0,0,0,0,0.779209,1.07509,0.959289,0.574691,0,0,0,0,0.888026,0.969238,0.969287,1.25968,0,0,0,0,0.0522807,0.0347851,0.0870198,0.0576325,0,0,0,0,0.319783,0.163528,0.115348,1.02881,0,0,0,0,0.535649,0.191052,0.209024,0.70912,0,0,0,0,0.24072,0.24072,0.4012,1.2036,0,0,0,0,1.5,0.444445,0.25,0,0,0,0,0,0,0,0.3,0.0888889,0.05,0,0,0,0,0,0,0,0.438889,8.00605,6.19564,6.07563,5.999,5.91747,5.80621,0,0,20.7757,20.6587,20.5785,20.5005,20.3861,14.7081,0,0,3.47223,2.66512,2.54275,2.469,2.38498,2.27592,0,0,1.26165,1.15374,1.063,0.998431,0.872939,0.634237,0,0,8.5043,7.76213,6.52566,6,5.07784,4.13006,0,0,22.4375,21.4107,20.5795,19.8926,18.7476,14.5398,0,0,4.4678,3.99816,2.81468,2.47,1.46888,0.59048,0,0,2.95408,2.15081,1.064,0.907963,0.858792,0.234063,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0290547,0,1.2094,"123-51-3","ISOPENTANOL","Isopentyl alcohol","3-methylbutan-1-ol","CC(C)CCO",-0.519,31260,"3-methylbutan-1-ol","3-methyl-1-butanol","3-methylbutan-1-ol","3-methylbutan-1-ol","3-methylbutan-1-ol","3-methylbutan-1-ol","InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H3-4H21-2H3","PHTQWCKDNZKARW-UHFFFAOYSA-N","C5H12O",88.15,"CC(C)CCO","https://pubchem.ncbi.nlm.nih.gov/compound/31260","Validation"
"Row679",0,0,0,0,0,0,0,0,0,0,0,1,0,3,0.75,1,0,5,8,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72.1082,5.54678,13,5,12,4,0,0,0,48.1057,16.1057,1.2389,0,0.353553,2.07944,1.42857,1.51572,2,10.2887,8,0.5,7.52856,0.57912,12.4784,0.959879,12.5911,0.968546,16.056,1.23508,7.63346,0.587189,14,54,8,0,37,11,74,171,44,139,4.59316,4.24264,20,2,6.41667,5.43333,20,-3.8764,17.5,2.71667,2.09443,20,35,5.43333,10,20,17.625,17.6261,18.1776,17.6119,17.5708,17.5714,20.6707,2.19061,3.50623,3.50596,3.35791,3.50945,3.51951,3.51936,3.9612,1.06944,2.40486,4.80972,13.968,14,2.8,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.824264,0.603553,0.451184,0.353553,0.353553,0,3.39981,1.85106,0.955342,0.406526,0.117851,0,0.679962,0.462764,0.318447,0.203263,0.117851,0,4.12132,2.41421,1.35355,0.707107,0.353553,0,1.38829,15.1924,1.50919,10.6901,9.60964,4.67532,3.67532,3.67532,3.43667,24,16,3.2,0.64,1.6,6,10,4,0.433333,0.2,0.0666667,0,1,2,0.928771,1.52193,1.84644,3.14644,18.4644,62.9288,1.52193,2.29065,1.37095,2.40564,2.00193,0.892036,8.59288,0.852652,1.17505,2.34038,1.2389,16.1057,0.334798,2.46154,0.334798,1.70044,22.1057,0.459524,2,0.459524,2.71929,35.3508,0.734857,0.981145,0.734857,2.77736,36.1057,0.750549,0.923077,0.750549,3.02699,39.3508,0.818007,0.673453,0.818007,3.02699,39.3508,0.818007,0.673453,0.818007,1.73205,0.000000000000000444089,7.26814,7.26858,7.49023,8.49562,7.26289,7.24638,7.24663,0.25,0.249272,-0.118421,-1.78043,0.258721,0.286127,0.285714,14.2863,14.2879,15.0989,18.7717,14.2671,14.2066,14.2076,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,3,2,0,0,0,0,0,0,15,19,1.26667,0.0451019,8.84987,5.61438,5.61438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,12,21,36,63,148,5,8,0,20,0,56,5.00341,4.4861,3.3115,1.94764,0.35649,0,0,0,6.52855,7.80537,6.51584,3.61414,1.12534,0,0,0,11.8826,20.3068,22.9984,14.759,6.55413,0,0,0,6.8711,8.11633,6.74332,3.5753,0.865358,0,0,0,0.62926,0.640414,0.551648,-0.306837,0,0,0,0,0.855635,0.813772,0.534069,0.359438,0,0,0,0,0.915296,0.839482,0.607331,0.188144,0,0,0,0,0.92047,0.970937,0.999903,1.2433,0,0,0,0,0.0412073,0.0299261,0.0599705,0.0147275,0,0,0,0,0.184063,0.460269,0.829864,2.02536,0,0,0,0,0.190211,0.487208,1.05784,2.1624,0,0,0,0,1.20986,0.790185,1.18528,1.85607,0,0,0,0,0.5,0.222222,0.125,0,0,0,0,0,0,0,0.125,0.0555556,0.03125,0,0,0,0,0,0,0,0.211806,8.02188,6.16502,6.05636,5.92541,5.83133,0,0,0,20.7482,20.6468,20.5161,20.4145,14.7027,0,0,0,3.50314,2.63252,2.51883,2.38717,2.29833,0,0,0,1.45432,1.20453,1.04984,0.911552,0.413759,0,0,0,8.82801,7.46644,6.31536,5.11162,4.27858,0,0,0,22.2405,21.3131,20.0839,19.0119,14.3788,0,0,0,4.69365,3.82891,2.65427,1.46857,0.694602,0,0,0,2.99225,2.19449,0.953184,0.890881,0.215041,0,0,0,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32193,-0.718596,0,0.654962,"123-72-8","BUTYRALDEHYDE","Butyraldehyde","butanal","CCCC=O",-0.007,261,"butanal","butanal","butanal","butanal","butanal","butyraldehyde","InChI=1S/C4H8O/c1-2-3-4-5/h4H2-3H21H3","ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","C4H8O",72.11,"CCCC=O","https://pubchem.ncbi.nlm.nih.gov/compound/261","Validation"
"Row681",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,12,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.162,5.8081,20,8,19,7,0,0,0,86.4386,25.9092,1.29546,1,0.144338,3.8712,1.5,1.62239,5,23.6939,19.75,0.430798,11.6502,0.582512,19.3961,0.969804,19.5951,0.979757,24.88,1.244,11.7086,0.585432,28,102,28,1,120,18,288,554,211,574,8.37019,12.8452,79,2.82143,14.1,10.8619,79,-9.16273,92.5,5.43095,2.99909,79,185,10.8619,28,79,67.125,67.1494,79.4671,66.8328,65.9147,65.9286,113.822,2.71584,2.64638,2.64596,2.41769,2.65135,2.66686,2.66663,3.14894,1.84866,3.09635,8.59741,25.1903,20.6667,2.58333,6.40578,3.77006,2.88963,1.38503,0.802586,0.433013,0.800722,0.538579,0.412804,0.277006,0.200646,0.144338,5.43782,2.90403,1.6936,0.803216,0.360235,0.1738,0.679727,0.414861,0.241942,0.160643,0.0900588,0.0579334,6.40578,3.77006,2.88963,1.38503,0.802586,0.433013,1.24458,24.1059,1.90945,25.922,15.2451,7.63636,4.78705,6.85205,4.56946,65,39,4.875,0.90625,3.75,15,38,12,0.502083,0.211512,0.0867898,0.043006,1,2,0.75,1.90564,2.46209,4.58703,68.9384,362.376,2.25,2.96907,1.29879,3.06555,2.43336,1.38845,18.7517,0.680256,1.03795,1.81211,1.29546,25.9092,0.299742,3.02647,0.299742,1.83321,36.6641,0.424164,2.48872,0.424164,3.04644,60.9288,0.70488,1.27549,0.70488,3.2037,64.074,0.741267,1.11823,0.741267,3.54644,70.9288,0.820569,0.775489,0.820569,3.54644,70.9288,0.820569,0.775489,0.820569,1.94986,0.00000000000000222045,17.5001,17.506,20.5349,29.1317,17.4287,17.2045,17.2078,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,34.5001,34.5135,41.3067,61.1252,34.3399,33.8367,33.8443,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,5,4,3,2,0,0,0,0,6,5,4,3,0,0,0,0,36,43,1.19444,0.0789283,14.666,8.41185,8.41185,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,14,26,52,98,196,401,8,14,0,42,0,140,9.00318,10.4002,7.58011,6.18872,4.56294,3.26924,0.881148,0.0633856,10.365,12.899,12.0417,9.89292,7.91835,5.7736,3.60678,1.11336,19.4251,34.6202,38.8146,30.011,26.9934,17.7506,14.7894,7.87177,10.6484,13.0162,12.0078,10.0081,8.05973,5.76321,3.43688,1.1845,0.611689,0.493924,0.679896,0.603158,0.773561,0.311199,0,0,0.558812,0.511818,0.722222,0.53578,0.601623,1.35472,0,0,0.692253,0.540169,0.78229,0.592056,0.774025,1.13683,0,0,0.883233,1.05262,0.956349,0.983919,0.933624,1.15626,0,0,0.100586,0.0239704,0.0427894,0.0381921,0.071557,0.0075122,0,0,0.387938,0.846827,0.616202,0.968866,0.843243,1.02616,0,0,0.574316,0.925845,0.685162,1.10252,1.30172,1.03541,0,0,1.39967,0.712045,0.753999,0.942499,0.935442,1.09863,0,0,1.5,0.444445,0.25,0.16,0.111111,0,0,0,0,0,0.214286,0.0634921,0.0357143,0.0228571,0.015873,0,0,0,0,0,0.352222,8.02877,8.003,6.16705,6.09665,6.06245,5.932,5.8766,5.83347,20.7477,20.694,20.6446,20.5139,20.474,20.4138,14.708,14.7014,3.51549,3.46698,2.63624,2.55454,2.53006,2.40039,2.33351,2.3028,1.46887,1.23396,1.13626,1.03695,1.00697,0.901791,0.629442,0.411757,9.18951,8.32719,7.51238,6.56554,6.33849,5.27172,4.50642,4.28876,22.222,21.8184,21.2476,20.0415,19.8077,18.9864,14.6092,14.1647,5.0372,4.23018,3.73114,2.87097,2.65923,1.68984,0.88812,0.633319,3.15904,2.70191,1.90715,1.15036,0.977491,0.813302,0.604219,0.0216909,2,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.709796,0,1.37332,"123-86-4","N-BUTYL ACETATE","Butyl acetate","butyl acetate","CCCCOC(C)=O",-1.141,31272,"butyl acetate","acetic acid butyl ester","butyl acetate","butyl acetate","butyl ethanoate","acetic acid butyl ester","InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H21-2H3","DKPFZGUDAPQIHT-UHFFFAOYSA-N","C6H12O2",116.16,"CCCCOC(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/31272","Validation"
"Row683",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,14,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,130.189,5.6604,23,9,22,8,0,0,0,104.042,29.0875,1.26467,2,0.117851,4.27667,1.45946,1.60831,6,28.4305,24,0.403496,13.3537,0.580595,22.1765,0.964194,22.3887,0.97342,28.496,1.23896,13.4342,0.584096,34,108,40,2,132,20,394,711,296,751,9.43533,23.388,108,3,17.2167,12.9571,108,-11.0489,132.5,6.47857,3.19298,108,265,12.9571,36,108,93.75,93.7799,108.855,93.3924,92.2688,92.2857,150.781,2.91466,2.49081,2.49048,2.30991,2.49474,2.50701,2.50682,2.88762,1.85125,3.20302,9.2363,40.3083,22.5,2.5,7.27602,4.1259,3.7186,1.56295,0.934348,0.471405,0.808447,0.515737,0.413177,0.260491,0.18687,0.117851,6.30806,3.25987,2.52257,1.00053,0.438357,0.200833,0.700896,0.407484,0.280285,0.166754,0.0876713,0.0502082,7.27602,4.1259,3.7186,1.56295,0.934348,0.471405,1.22245,26.241,1.98537,32.4343,19.7744,8.63636,4.50905,7.63636,4.32687,76,45,5,0.888889,4.44444,18,54,11,0.540741,0.203535,0.0754569,0.0381137,1,2,0.704428,1.83659,2.51302,4.94927,90.4686,534.521,1.83659,3.14275,1.75272,3.20282,2.44129,1.48878,22.8729,0.67795,1.03996,1.82055,1.26467,29.0875,0.279575,3.25889,0.279575,1.91235,43.9841,0.422753,2.61121,0.422753,3.02229,69.5126,0.668121,1.50127,0.668121,3.38162,77.7773,0.747557,1.14194,0.747557,3.38162,77.7773,0.747557,1.14194,0.747557,3.38162,77.7773,0.747557,1.14194,0.747557,2,0.000000000000000222045,21.5606,21.5672,24.9046,34.3711,21.482,21.2351,21.2388,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,42.6213,42.6359,50.0461,71.604,42.4466,41.898,41.9063,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,6,5,4,4,0,0,0,0,7,6,5,6,0,0,0,0,45,53,1.17778,0.0902038,16.4983,9.38416,9.38416,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,17,32,67,128,267,528,9,16,0,52,0,184,10.171,12.5821,9.40525,7.92014,5.85664,5.65734,1.69891,0.126771,12.0685,15.8499,16.3114,13.7231,10.0631,7.94043,6.1002,2.22671,22.2955,40.2399,47.4175,46.1482,36.2362,20.7118,21.707,15.7435,12.374,16.005,16.3724,13.9306,10.3563,8.08954,5.68927,2.36899,0.662027,0.605851,0.733805,0.503802,1.00733,0.314196,0,0,0.399356,0.733023,0.796481,0.468499,0.214727,1.27334,0,0,0.60326,0.749865,0.866737,0.461478,0.565849,1.08364,0,0,0.86464,1.04885,0.950008,1.02549,0.835123,1.16703,0,0,0.10413,0.0222188,0.0513435,0.0244996,0.119807,0.00756537,0,0,0.469931,0.6745,0.418551,1.07597,0.872978,1.00304,0,0,0.784667,0.759647,0.491858,1.0661,1.68154,0.996012,0,0,1.25574,0.567842,0.64425,0.970716,0.875477,1.12646,0,0,2.5,0.666667,0.375,0.16,0.222222,0,0,0,0,0,0.3125,0.0833334,0.046875,0.02,0.0277778,0,0,0,0,0,0.490486,8.02877,8.003,6.19575,6.0967,6.07596,5.999,5.91804,5.87653,20.7758,20.6941,20.6585,20.5785,20.5003,20.474,20.3861,14.708,3.51549,3.46698,2.66529,2.55525,2.54252,2.469,2.38625,2.33324,1.2611,1.15123,1.063,1.03688,0.995229,0.872484,0.629439,0.411757,9.18973,8.3336,7.77019,6.64121,6.37048,6,5.11995,4.45709,22.439,21.8262,21.3989,20.5795,19.9337,19.7798,18.7459,14.6092,5.03869,4.36541,3.89436,2.92389,2.67319,2.47,1.5385,0.759126,3.17024,2.89727,2.06019,1.1577,1.064,0.969243,0.791589,0.782731,3,2,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.742189,0,1.72655,"123-92-2","ISOAMYL ACETATE","3-Methylbutyl acetate","3-methylbutyl acetate","CC(C)CCOC(C)=O",-1.814,31276,"isopentyl acetate","acetic acid 3-methylbutyl ester","3-methylbutyl acetate","3-methylbutyl acetate","3-methylbutyl ethanoate","acetic acid isoamyl ester","InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H4-5H21-3H3","MLFHJEHSLIIPHL-UHFFFAOYSA-N","C7H14O2",130.18,"CC(C)CCOC(=O)C","https://pubchem.ncbi.nlm.nih.gov/compound/31276","Validation"
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"Row691",0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,3,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,208.28,41.656,5,4,4,3,0,0,3,11.6096,9.60964,1.92193,1,0.57735,1.09861,1.2,1.31607,0,5.92693,4.5,0.456435,5.02007,1.00401,5.48235,1.09647,5.26721,1.05344,6.016,1.2032,9.20207,1.84041,12,9.73937,12,1,1.18935,7.83333,36,25.2208,15,4.8299,2.89384,3.60555,9,1.5,4.5,4,9,-2.2489,6,2,1,9,12,4,6,9,3.2395,3.09858,8.52316,7.82484,7.55492,8.27052,4.41471,2.32379,5.82466,5.85543,4.51862,4.71229,4.78472,4.58984,5.56154,0.0983368,0.131173,0.393347,7.13006,4.80864,1.20216,3.57735,1.73205,1.73205,0,0,0,0.894338,0.57735,0.57735,0,0,0,5.63917,2.92244,4.79835,0,0,0,1.40979,0.974147,1.59945,0,0,0,2.24402,0.96225,0.529238,0,0,0,2.92244,30.3109,1.22474,7.34847,6,5.24675,2.48223,15.2368,3.25591,9,7,1.75,0.375,0.75,3,6,2,0.5,0,0,0,1,2,1,0.811278,1,2.50326,6,22.5293,0.811278,1.97082,0.811278,1.79248,1.32782,0.615825,5.79477,1.59156,1.4962,0,1.92193,9.60964,0.827729,0.4,0.960964,1.92193,9.60964,0.827729,0.4,0.960964,1.92193,9.60964,0.827729,0.4,0.960964,1.92193,9.60964,0.827729,0.4,0.960964,1.92193,9.60964,0.827729,0.4,0.960964,1.92193,9.60964,0.827729,0.4,0.960964,1.73205,0.000000000000000333067,1.78679,1.71941,4.40632,2.35825,4.056,3.92078,4.2795,2.3042,2.36057,0.190734,1.83412,0.470065,0.578032,0.29179,2.63127,2.66007,8.62192,2.88238,7.64193,7.26353,8.26722,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,10,1,0,6.73205,4.9746,4.9746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,9,18,27,54,121,4,6,0,18,0,54,16.3405,84.8911,0,0,0,0,0,0,4.02007,5.76278,0,0,0,0,0,0,4.65992,8.10228,0,0,0,0,0,0,8.20207,23.1853,0,0,0,0,0,0,-0.932902,0.789021,0,0,0,0,0,0,0.508489,0.0585968,0,0,0,0,0,0,1.04709,0.598915,0,0,0,0,0,0,-0.709335,0.348198,0,0,0,0,0,0,1.66506,0.696076,0,0,0,0,0,0,0.174312,0.179686,0,0,0,0,0,0,1.40059,0.0323209,0,0,0,0,0,0,1.9378,0.206086,0,0,0,0,0,0,1.5,0,0,0,0,0,0,0,0,0,0.5,0,0,0,0,0,0,0,0,0,0.5,35.0018,34.999,17.0011,5.99807,0,0,0,0,26.5269,26.5208,22.4557,20.569,0,0,0,0,3.29624,3.00268,2.959,2.41207,0,0,0,0,3.02648,3.012,2.32428,1.04224,0,0,0,0,35.0689,35,17.0893,5.84179,0,0,0,0,26.8526,26.5218,22.8103,19.8877,0,0,0,0,4.53568,3.16791,2.96,1.00641,0,0,0,0,3.91274,3.013,2.50188,0.0226268,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.215338,0,2.2264,"124-48-1","DIBROMOCHLOROMETHANE","Chlorodibromomethane","dibromo(chloro)methane","ClC(Br)Br",-1.919,31296,"dibromo(chloro)methane","dibromo(chloro)methane","dibromo(chloro)methane","dibromo(chloro)methane","bis(bromanyl)-chloranyl-methane","dibromo(chloro)methane","InChI=1S/CHBr2Cl/c2-1(3)4/h1H","GATVIKZLVQHOMN-UHFFFAOYSA-N","CHBr2Cl",208.28,"C(Cl)(Br)Br","https://pubchem.ncbi.nlm.nih.gov/compound/31296","Validation"
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"Row729",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,6,0,0,0,0,7,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138.125,8.63279,16,10,16,10,1,0,0,64,24.0839,1.50524,3,0.0481125,6.06843,1.66667,1.83463,12,31.3454,23.4,0.305101,11.2547,0.70342,16.2863,1.01789,16.6802,1.04251,20.488,1.2805,12.9492,0.809328,46,170,74,6,246,23,484,1142,404,2006,9.85509,14.2478,117,2.6,22.7667,17.181,90.3333,0,123.5,8.59048,1.47577,209,647,7.28571,27.8,320,82.5833,82.5986,90.3202,82.4002,81.8246,81.8333,113.338,2.32999,3.97557,3.97532,3.83645,3.9786,3.98803,3.98789,4.28195,1.94019,3.07726,17.3457,52.328,32,3.2,7.56048,4.73638,4.04189,3.28413,2.02984,1.5673,0.756048,0.473638,0.310915,0.218942,0.135323,0.0921943,5.11208,2.70963,1.866,1.13555,0.613767,0.364768,0.511208,0.270962,0.143539,0.0757035,0.0409178,0.021457,7.56048,4.73638,4.04189,3.28413,2.02984,1.5673,0.812887,30.2801,2.10242,48.0589,18.4644,6.93158,2.60221,1.41652,1.80374,88,46,4.6,0.8,4.08,19,44,14,0.57,0.335346,0.143905,0.0784664,1,2,0.664386,1.84644,2.27832,5.31996,102.524,622.435,2.37095,3.29484,1.84644,3.79972,2.32379,1.59699,16.5722,0.546778,0.772043,1.69882,1.50524,24.0839,0.37631,2.49476,0.34828,2.45282,39.2451,0.613205,1.54718,0.567529,3.32782,53.2451,0.831955,0.67218,0.769985,3.75,60,0.9375,0.25,0.867668,3.875,62,0.96875,0.125,0.896591,4,64,1,-0.000000000000000444089,0.925513,2.26272,1.79176,17.1224,17.1258,18.9018,24.334,17.0808,16.9503,16.9523,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,33.4947,33.5038,38.1588,52.6111,33.3854,33.0423,33.0475,0,0,24.1905,0,0,0,0,0,0,0,0,0,24.1905,0,0,0,0,0,0,0,13,15,15,17,11,4,0,0,0,41.25,61.875,100.688,84.375,48.0938,0,0,0,95,384.781,4.05033,3.26742,19.399,10.1694,10.4972,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,51,116,261,592,1063,10,20,0,72,0,314,11.5554,15.5273,16.1721,9.31714,5.15172,2.09591,0.11883,0,11.0541,14.9909,15.3503,10.4696,4.84387,1.61289,0.375114,0,17.5635,24.7311,31.955,30.9,17.6828,7.26691,2.18471,0,16.3298,21.6981,20.3715,12.0577,4.92605,1.38747,0.288453,0,0.694587,0.558031,0.220956,-0.35441,-0.362588,0.369876,0,0,0.112549,0.503316,0.900617,0.623406,0.796768,0.685384,0,0,0.766174,0.977697,0.857744,0.589675,0.366559,0.0187057,0,0,0.633475,0.71274,0.961177,0.947302,1.3451,2.01951,0,0,0.156526,0.191838,0.189345,0.338021,0.268779,0.0245748,0,0,0.350763,0.195287,0.369872,0.440169,0.324133,0.420034,0,0,0.94051,0.663834,0.436933,0.652849,0.455634,0.999674,0,0,0.659956,0.785906,1.09993,1.89842,1.64565,0.146001,0,0,2.5,1.33333,0.5625,0.533333,0.118056,0,0,0,0,0,0.277778,0.148148,0.0625,0.0592593,0.0131173,0,0,0,0,0,0.560803,8.02207,8.00751,8.00454,6.30666,6.16265,6.14634,5.98251,5.84865,20.8899,20.7486,20.728,20.5846,20.43,20.4117,20.2753,14.7094,3.50332,3.47576,3.46954,2.77272,2.62749,2.61411,2.43637,2.31749,1.53327,1.41681,1.23809,1.22523,1.0858,0.650581,0.641731,0.413957,9.02221,8.80983,8.35568,7.98849,7.11708,6.82153,5.45162,4.70333,23.1489,22.1311,21.838,20.8148,19.4161,19.26,18.1402,14.5669,5.23856,4.69128,4.11808,4.02252,3.33987,2.84837,1.70352,1.14257,4.02226,3.14228,2.72235,2.17574,1.35831,1.16261,0.789277,0.640216,0,0,0,0,0,0,0,3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,1,2,0,1,0,0,0,0,0,2,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,0.760107,0.6,0.588208,"139-85-5","3,4-Dihydroxybenzaldehyde","Benzaldehyde, 3,4-dihydroxy-","3,4-Dihydroxybenzaldehyde","Oc1cc(C=O)ccc1O",-0.441,8768,"34-dihydroxybenzaldehyde","34-dihydroxybenzaldehyde","34-dihydroxybenzaldehyde","34-dihydroxybenzaldehyde","34-bis(oxidanyl)benzaldehyde","34-dihydroxybenzaldehyde","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-49-10H","IBGBGRVKPALMCQ-UHFFFAOYSA-N","C7H6O3",138.12,"C1=CC(=C(C=C1C=O)O)O","https://pubchem.ncbi.nlm.nih.gov/compound/8768","Validation"
"Row732",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,12,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,148.207,6.4438,23,11,23,11,1,0,0,104.042,27.8031,1.20883,2,0.0294628,7.04925,1.78378,1.89808,12,37.4729,30.9091,0.33869,14.9354,0.649367,21.9137,0.952771,22.2267,0.966379,28.152,1.224,17.3684,0.755149,48,122,70,5,173,23,691,1135,601,1487,11.3298,11.4455,170,3.09091,25.4107,18.7087,135.667,0,216,9.35437,2.20084,266,876,9.22619,37.7429,422,128.125,128.145,138.257,127.885,127.132,127.143,164.736,2.13641,3.14227,3.14215,3.07353,3.14377,3.14843,3.14836,3.26686,0.765915,1.52148,4.54626,36.4723,23.3333,2.12121,8.10445,5.3637,4.08367,3.2406,2.33666,1.69104,0.736768,0.487609,0.314129,0.21604,0.146041,0.0939469,6.70921,3.60379,2.34087,1.53909,0.928286,0.554412,0.609928,0.327617,0.180067,0.102606,0.0580179,0.0308007,8.10445,5.3637,4.08367,3.2406,2.33666,1.69104,0.982852,33.2976,2.32129,52.9606,22.4441,8.02286,3.93949,2.20562,2.87327,125,65,5.90909,1.19008,6.24793,24,76,21,0.530303,0.308061,0.15586,0.082537,1,2,0.628988,2.2999,2.66239,5.55681,146.431,944.657,3.0958,3.42271,1.78993,4.00039,2.63453,1.64805,17.5735,0.415041,0.620072,1.18406,1.20883,27.8031,0.26723,3.31473,0.254229,2.06142,47.4127,0.455708,2.46214,0.433538,3.62118,83.287,0.800514,0.902386,0.761569,3.48008,80.0419,0.769324,1.04348,0.731896,3.79509,87.287,0.83896,0.728473,0.798145,3.62118,83.287,0.800514,0.902386,0.761569,2.22158,1.79176,24.452,24.4562,26.6286,32.6608,24.4018,24.2444,24.2468,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,48.6541,48.6632,53.3757,66.4029,48.5449,48.2027,48.2078,0,0,30.0143,0,0,0,0,0,0,0,0,0,30.0143,0,0,0,0,0,0,0,13,15,16,18,14,10,4,0,0,37.25,58.875,95.0625,77.625,70.875,43.875,0,0,112,433.063,3.86663,3.62013,21.5783,11.1555,11.4067,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,52,115,253,562,1028,11,22,0,74,0,304,12.6711,15.3774,14.7762,10.6402,7.10907,4.47935,3.05945,1.60152,14.6502,19.4299,20.4125,17.8959,13.4811,8.21928,4.92306,3.65193,23.0243,37.0686,41.2445,42.2127,36.3502,25.8689,13.756,12.6089,20.9542,27.3943,28.1144,24.0996,18.034,10.2418,5.61861,4.31774,0.89216,0.831697,0.7927,0.830142,0.868633,0.416629,0.135964,0.58527,0.337575,0.422522,0.621221,0.751257,0.493662,1.06602,0.965273,2.9602,0.569317,0.660093,0.797094,0.961304,0.72818,1.00606,0.840171,2.35716,0.914205,0.910065,0.959796,0.971633,1.01121,1.11747,1.26987,1.28062,0.0482725,0.0514461,0.0524412,0.0738398,0.0630227,0.0917139,0.0785459,0.0197527,0.450462,0.341474,0.337133,0.360545,0.78324,0.543076,1.17097,0.196784,0.742455,0.622887,0.593753,0.8621,1.40715,0.86334,1.57287,0.486249,0.309871,0.428811,0.464545,0.397495,0.202801,0.667298,1.19729,0.392687,2,0.888889,0.25,0.382222,0.208333,0.0808163,0.03125,0,0,0,0.2,0.0888889,0.025,0.0382222,0.0208333,0.00808163,0.003125,0,0,0,0.384151,8.01107,6.31143,6.23367,6.15962,6.148,5.99901,5.99365,5.85,20.8921,20.8134,20.7411,20.7275,20.5817,20.5785,20.4295,20.417,3.48242,2.78023,2.70346,2.62792,2.618,2.46901,2.45734,2.32,1.53,1.25844,1.232,1.19496,1.10462,1.08386,0.989286,0.622411,8.97236,8.36479,7.74681,7.22474,7.1514,6,5.58236,4.77526,23.1476,22.4169,21.906,21.8042,20.7566,20.5795,19.3548,19.3336,5.15316,4.55291,4.1288,3.69474,3.51022,2.47,1.8843,1.24526,3.96824,3.20858,2.80938,2.60674,1.85068,1.29095,1.21065,0.706635,1,1,0,0,0,0,0,4,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.877258,0.545455,2.7229,"140-67-0","Benzene, 1-methoxy-4-(2-propenyl)-","Estragole","1-methoxy-4-(prop-2-en-1-yl)benzene","COc1ccc(CC=C)cc1",-2.92,8815,"1-allyl-4-methoxy-benzene","1-methoxy-4-prop-2-enylbenzene","1-methoxy-4-prop-2-enylbenzene","1-methoxy-4-prop-2-enylbenzene","1-methoxy-4-prop-2-enyl-benzene","1-allyl-4-methoxy-benzene","InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h35-8H14H22H3","ZFMSMUAANRJZFM-UHFFFAOYSA-N","C10H12O",148.2,"COC1=CC=C(C=C1)CC=C","https://pubchem.ncbi.nlm.nih.gov/compound/8815","Validation"
"Row733",0,0,0,0,0,0,0,0,0,0,0,2,0,4,0.666667,2,0,8,8,0,0,0,0,5,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,100.119,6.67459,15,7,14,6,0,0,0,58.6034,20.9937,1.39958,1,0.204124,3.17805,1.44828,1.57461,5,18.4473,14.2857,0.409635,9.24336,0.616224,14.8039,0.986928,15.0202,1.00135,18.864,1.2576,9.85526,0.657018,24,106,24,1,121,16,182,424,122,468,6.94616,9.21954,50,2.38095,11.6167,9.2,50,-6.69468,49.5,4.6,2.19508,50,99,9.2,21,50,38,38.0175,46.8421,37.7907,37.1329,37.1429,71.6996,2.83182,3.61114,3.61054,3.27898,3.61836,3.64089,3.64055,4.35536,2.02546,3.07153,8.42046,14.5083,20.6667,2.95238,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,0.814096,0.551343,0.383683,0.29568,0.232308,0.204124,4.30806,2.10095,0.956172,0.453263,0.201184,0.0589256,0.615437,0.350159,0.159362,0.0906526,0.0670615,0.0589256,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,1.05048,21.334,1.72321,21.1945,15.6515,6.37662,3.56261,3.20034,3.24535,45,28,4,0.571429,2.61224,10,30,9,0.5,0.267177,0.0950448,0.0219156,0.666667,2,0.802101,1.55666,2.13593,4.21617,44.8546,210.809,2.80735,2.77331,1.6645,3.05038,2.20511,1.28857,14.7417,0.825971,1.15881,2.45966,1.39958,20.9937,0.358234,2.50731,0.349895,2.30689,34.6034,0.590467,1.6,0.576723,3.32323,49.8485,0.850608,0.583659,0.830808,3.13957,47.0936,0.803599,0.767318,0.784893,3.32323,49.8485,0.850608,0.583659,0.830808,3.32323,49.8485,0.850608,0.583659,0.830808,1.96962,0.000000000000000444089,11.3335,11.3385,13.8892,21.1418,11.2733,11.0845,11.0873,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,22.1669,22.1784,28.0152,45.1455,22.0292,21.5967,21.6032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,5,3,1,0,0,0,0,0,10,5,2,0,0,0,0,0,28,41,1.46429,0.146581,12.6654,7.51655,7.51655,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,23,46,89,178,361,7,12,0,36,0,126,7.66749,8.78453,6.94708,4.50629,2.02082,0.468908,0.0422571,0,7.95815,8.94215,7.79796,6.33356,4.81539,2.62454,0.742237,0,14.6842,23.575,23.4908,16.8726,14.1613,10.7986,5.24785,0,9.59785,10.0615,8.40234,6.82906,5.477,3.06046,0.789665,0,0.586038,0.354613,0.181904,0.556567,1.01198,0,0,0,0.557764,0.136269,0.334609,1.04359,2.29264,0,0,0,0.641876,0.256612,0.455585,1.08094,2.1296,0,0,0,0.860102,1.004,0.988123,1.02515,1.02013,0,0,0,0.107759,0.0745978,0.072917,0.027668,0.0166791,0,0,0,0.342859,0.816202,1.1351,1.03973,0.168397,0,0,0,0.378048,0.98874,1.35304,1.37472,0.388622,0,0,0,1.03245,1.12905,1.56952,0.76752,0.410613,0,0,0,1.5,0.666667,0.25,0.08,0,0,0,0,0,0,0.25,0.111111,0.0416667,0.0133333,0,0,0,0,0,0,0.416111,8.02875,8.003,6.2303,6.10738,5.97763,5.88756,5.76537,0,20.8134,20.6903,20.5862,20.4703,20.3481,14.708,14.7014,0,3.51542,3.467,2.69749,2.57467,2.42737,2.35507,2.23297,0,1.62084,1.42869,1.18386,1.15513,0.968003,0.629377,0.412106,0,9.20644,8.31688,7.49888,6.7374,5.36628,4.80668,4.06744,0,22.3928,21.6597,20.892,19.6673,18.9327,14.6092,14.1642,0,5.08692,4.12748,3.77502,2.97783,1.67558,1.19118,0.435984,0,3.43104,2.5209,2.08828,1.17843,0.800391,0.349254,0.0850659,0,1,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.668418,0,0.888152,"140-88-5","ETHYL ACRYLATE","Ethyl acrylate","ethyl prop-2-enoate","CCOC(=O)C=C",-0.824,8821,"ethyl prop-2-enoate","2-propenoic acid ethyl ester","ethyl prop-2-enoate","ethyl prop-2-enoate","ethyl prop-2-enoate","acrylic acid ethyl ester","InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H14H22H3","JIGUQPWFLRLWPJ-UHFFFAOYSA-N","C5H8O2",100.12,"CCOC(=O)C=C","https://pubchem.ncbi.nlm.nih.gov/compound/8821","Validation"
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"Row809",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,4,0,0,0,0,6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114.096,9.508,12,8,12,8,1,0,2,43.0195,17.5098,1.45915,2,0.0833333,4.96981,1.71429,1.86121,7,21.7079,15.25,0.318438,8.69999,0.724999,12.5098,1.04248,12.9555,1.07962,14.496,1.208,9.80075,0.816729,36,166,54,5,246,19,268,710,218,1181,7.61364,6.55744,61,2.17857,16.0833,12.8,44.5,0,55,6.4,1.06858,123,355,4.20476,15.6,182,41,40.5522,47.3673,40.6625,40.5247,40.2602,79.0631,2.23064,4.65309,4.66501,4.46294,4.66209,4.66574,4.67271,5.24967,2.2037,3.9275,15.71,6.35325,27.3333,3.41667,5.98313,3.78769,3.37695,2.19858,1.73736,0.971404,0.747891,0.473462,0.337695,0.219858,0.157942,0.0971405,4.06533,2.19933,1.43989,0.786664,0.459914,0.239406,0.508166,0.274916,0.143989,0.0786664,0.0418104,0.0239406,5.98313,3.78769,3.37695,2.19858,1.73736,0.971404,0.824749,24.4582,1.91805,33.4956,12,5.23194,1.91011,1.28291,1.2492,54,28,3.5,0.5,1.875,13,18,6,0.5625,0.284127,0.138889,0.0597267,0.333333,2,0.75,1,1.89215,4.66378,52.9803,284.491,1.56128,2.98362,1.5,3.31128,2.03477,1.42232,11.963,0.612201,0.833839,1.94493,1.45915,17.5098,0.407019,2.12581,0.373481,1.9183,23.0195,0.535095,1.66667,0.491003,2.4183,29.0195,0.674567,1.16667,0.618982,2.75163,33.0196,0.767548,0.833333,0.704302,2.75163,33.0196,0.767548,0.833333,0.704302,2.9183,35.0195,0.814038,0.666667,0.746961,2.17533,1.79176,10.504,10.3758,12.3576,21.9075,10.4074,10.368,10.2924,0.666667,0.735557,-0.312925,-5.18919,0.718593,0.739796,0.780488,20.3414,20.0161,25.0281,49.0042,20.0961,19.9961,19.8043,0,0,18.1333,0,0,0,0,0,0,0,0,0,18.1333,0,0,0,0,0,0,0,10,10,11,10,5,0,0,0,0,29.25,46.125,65.8125,35.4375,0,0,0,0,62,215.125,3.46976,1.72656,15.533,8.18817,8.61014,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8,18,38,85,180,402,739,8,16,0,56,0,232,9.49913,12.9983,10.5433,6.28759,0.272525,0,0,0,8.69999,11.4,9.55701,3.94395,0.578518,0,0,0,12.915,19.83,24.5162,15.0261,3.84312,0,0,0,12.7299,15.3374,10.9431,3.28158,0.333459,0,0,0,0.443319,0.144285,-0.197468,-0.309609,0,0,0,0,0.325929,0.882318,0.46126,0.871162,0,0,0,0,0.825406,0.646583,0.39267,-0.141691,0,0,0,0,0.443149,0.640672,0.679866,1.72693,0,0,0,0,0.289046,0.330755,0.556842,0.543676,0,0,0,0,0.295134,0.70909,0.675692,1.05107,0,0,0,0,0.826193,0.352619,0.604478,0.127555,0,0,0,0,0.725361,1.16058,1.65797,1.9343,0,0,0,0,2,0.666667,0.5,0.222222,0,0,0,0,0,0,0.285714,0.0952381,0.0714286,0.031746,0,0,0,0,0,0,0.484127,9.00515,9.00296,6.30138,6.1473,6.14593,5.84937,5.8481,5.69979,20.8831,20.7283,20.7278,20.4303,20.4298,20.2811,13.3051,13.3032,3.9298,3.92723,2.76925,2.61647,2.61352,2.31877,2.31625,2.16871,1.68822,1.53487,1.53159,1.23817,1.23414,1.08785,0.285204,0.283966,9.48662,9.34521,8.15774,7.13111,7,4.73726,4.65479,3.48728,23.064,21.8641,21.8235,19.4336,19.3827,18.1948,13.1671,13.1588,5.2252,4.61299,4.08627,3.36986,3.18887,1.18704,1.05814,0.0683697,3.92962,2.8207,2.67316,1.30846,0.798805,0.643832,0.559502,0.114157,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.709796,0.75,3.14414,"372-18-9","M-DIFLUOROBENZENE","1,3-Difluorobenzene","1,3-DIFLUOROBENZENE","Fc1cc(F)ccc1",-2,9741,"13-difluorobenzene","13-difluorobenzene","13-difluorobenzene","13-difluorobenzene","13-bis(fluoranyl)benzene","13-difluorobenzene","InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H","UEMGWPRHOOEKTA-UHFFFAOYSA-N","C6H4F2",114.09,"C1=CC(=CC(=C1)F)F","https://pubchem.ncbi.nlm.nih.gov/compound/9741","Validation"
"Row820",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,6,0,0,0,0,7,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.578,9.63852,15,9,15,9,1,0,2,58.6034,23.4421,1.56281,2,0.0589256,5.66296,1.74194,1.87614,9,26.614,19.5556,0.319142,10.8477,0.723182,15.0392,1.00261,15.2348,1.01565,18.112,1.20747,13.4239,0.894925,40,121.605,60,5,181.605,19.8333,373,697.605,311,878.444,8.83426,8,88,2.44444,19.15,14.8,67.6667,0,88,7.4,1.48651,164,500,5.80714,21.5048,247,61.3137,60.9493,69.6259,64.5242,64.0403,64.8653,84.0732,2.23165,4.07138,4.07718,3.94066,4.0346,4.04116,4.03123,4.29457,1.78461,4.37234,8.74468,20.2082,22.179,2.46433,6.69023,4.3257,3.54605,2.62235,1.93052,1.33122,0.743359,0.480633,0.322368,0.218529,0.148501,0.102402,5.52837,3.16569,2.03081,1.35194,0.786329,0.458786,0.614263,0.351743,0.184619,0.112662,0.0604868,0.0352912,6.3569,4.09,3.40997,2.4299,1.80692,1.18827,1.05523,30.7093,2.04592,39.9485,18.5293,6.56002,2.83214,1.68322,2.06432,71,37,4.11111,0.592593,2.83951,15,41,12,0.548148,0.306582,0.15163,0.0743407,0.666667,2,0.704428,1.53049,2.14987,5.00473,77.3953,440.417,2.9477,3.14604,1.83659,3.50326,2.22512,1.51536,12.6072,0.49577,0.694427,1.5423,1.56281,23.4421,0.400013,2.34408,0.374781,2.20624,33.0936,0.564705,1.70065,0.529084,3.24022,48.6034,0.829361,0.666667,0.777046,3.77356,56.6034,0.965872,0.133333,0.904946,3.77356,56.6034,0.965872,0.133333,0.904946,3.77356,56.6034,0.965872,0.133333,0.904946,2.20012,1.79176,14.0442,13.9513,16.2398,20.4282,14.9198,14.7884,15.0226,0.980392,1.02899,-0.127891,-2.05421,0.552334,0.616849,0.506852,27.108,26.8737,32.6075,42.9106,29.2872,28.96,29.5383,0,0,21.3238,0,0,0,0,0,0,0,0,0,21.3238,0,0,0,0,0,0,0,11,12,13,13,7,3,0,0,0,32.25,50.625,74.8125,45.5625,20.25,0,0,0,77,265,3.44156,2.11979,17.5494,9.17677,9.53304,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,9,20,43,96,208,464,849,9,18,0,62,0,258,12.0369,15.4568,15.5212,11.4995,8.5392,0.261794,0,0,10.8477,14.7922,14.1011,9.501,4.28833,0.631088,0,0,15.5263,25.2127,28.6408,25.3375,14.5597,2.9912,0,0,16.5688,22.6912,20.8788,14.3237,6.22343,1.05255,0,0,0.301214,0.294307,0.368963,0.456307,-0.407318,0,0,0,0.278172,0.777747,0.476897,0.877913,0.273276,0,0,0,0.739437,0.821657,0.713587,0.524189,0.322051,0,0,0,0.241266,0.206686,0.33789,0.510924,1.78229,0,0,0,0.484143,0.479424,1.02995,1.88079,3.26599,0,0,0,0.408667,0.336106,0.445531,0.89579,0.327667,0,0,0,1.07975,0.34975,0.813715,0.623653,0.217894,0,0,0,0.649277,0.640628,0.981613,1.48322,5.07936,0,0,0,2,0.666667,0.5,0.342222,0.0625,0,0,0,0,0,0.25,0.0833333,0.0625,0.0427778,0.0078125,0,0,0,0,0,0.446424,17.0011,9.00406,6.30881,6.16702,6.14694,5.99851,5.84907,5.83003,22.4558,20.8891,20.7465,20.7279,20.574,20.4299,20.4096,20.2747,3.92852,3.29497,2.7772,2.63496,2.61563,2.45836,2.31821,2.29839,1.68949,1.53797,1.53203,1.24911,1.23499,1.10486,1.00924,0.284585,17.0909,9.42489,8.3907,7.40473,7.07876,5.93975,4.72318,4.5037,23.2138,22.8384,21.9234,21.8303,20.2786,19.3977,19.0965,18.0699,5.17163,4.47855,4.05485,3.58198,3.26367,1.98161,1.1667,0.897117,3.96198,3.09854,2.71279,2.52265,1.28192,0.823734,0.677972,0.480788,0,1,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.742189,0.666667,3.63814,"456-42-8","M-FLUOROBENZYL CHLORIDE","Benzene, 1-(chloromethyl)-3-fluoro-","1-(Chloromethyl)-3-fluorobenzene","Fc1cc(CCl)ccc1",-2.544,9974,"1-(chloromethyl)-3-fluoro-benzene","1-(chloromethyl)-3-fluorobenzene","1-(chloromethyl)-3-fluorobenzene","1-(chloromethyl)-3-fluorobenzene","1-(chloromethyl)-3-fluoranyl-benzene","1-(chloromethyl)-3-fluoro-benzene","InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H5H2","XBDXMDVEZLOGMC-UHFFFAOYSA-N","C7H6ClF",144.57,"C1=CC(=CC(=C1)F)CCl","https://pubchem.ncbi.nlm.nih.gov/compound/9974","Validation"
"Row840",0,0,0,0,1,0,0,0,0,0,0,8,1,3,0.272727,2,6,16,8,0,0,0,0,9,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,148.164,7.79808,19,11,19,11,1,0,0,80.7106,26.1813,1.37796,3,0.0340207,6.76157,1.69231,1.84908,13,36.6057,28.3636,0.301511,13.2434,0.697019,18.6784,0.983075,19.0688,1.00362,23.728,1.24884,15.6485,0.823605,50,158,78,6,229,24,641,1306,553,2066,11.0322,22.8254,156,2.83636,26.1167,19.2286,130.667,0,176.5,9.61429,2.14988,252,821,10.3111,38.3048,379,118.5,118.51,123.658,118.378,117.994,118,140.285,2.32059,3.62401,3.62386,3.54047,3.62583,3.6315,3.63141,3.83316,2.64241,3.40019,12.722,49.865,31,2.81818,8.26758,5.21521,4.50122,3.44497,2.20428,1.53572,0.751599,0.47411,0.321516,0.21531,0.137768,0.0959828,5.94932,3.19197,2.14973,1.38041,0.762813,0.435448,0.540847,0.290179,0.153552,0.0862756,0.0476758,0.0272155,8.26758,5.21521,4.50122,3.44497,2.20428,1.53572,0.870537,32.446,2.23098,54.8215,21.6892,7.7016,3.12706,1.75615,2.18939,101,53,4.81818,0.77686,4.5124,20,92,15,0.567532,0.321622,0.143646,0.0682584,1,2,0.628988,1.86763,2.4086,5.60277,132.473,874.032,2.41309,3.43516,1.78993,4.13306,2.41779,1.66339,17.3704,0.464079,0.665541,1.43614,1.37796,26.1813,0.324385,2.86996,0.30054,2.35235,44.6946,0.553764,1.89558,0.513057,3.17611,60.3461,0.747685,1.07182,0.692723,3.57662,67.9557,0.841968,0.67131,0.780076,3.72161,70.7106,0.876101,0.526316,0.811699,3.72161,70.7106,0.876101,0.526316,0.811699,2.25087,1.79176,22.1146,22.1168,23.2171,26.8623,22.0889,22.0083,22.0096,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,43.7293,43.735,46.671,56.5864,43.6604,43.4444,43.4477,0,0,29.7429,0,0,0,0,0,0,0,0,0,29.7429,0,0,0,0,0,0,0,14,16,16,16,10,8,4,0,0,42.75,59.625,89.4375,65.8125,75.9375,45.5625,0,0,106,432.625,4.08137,3.68285,21.3601,11.1796,11.4454,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,25,55,124,277,625,1128,11,22,0,78,0,334,12.3633,16.5364,15.8948,12.2301,8.75479,3.65702,0.335667,0.00704285,13.143,17.6366,18.5847,15.3389,10.7234,5.28778,1.34936,0.123706,19.6582,28.7964,35.3107,35.2409,30.1281,18.9011,7.05393,0.874641,20.0806,26.457,26.6217,20.483,13.121,5.7555,1.38089,0.131611,0.787175,0.805526,0.559326,0.311785,-0.090468,-0.693848,0,0,0.345534,0.308792,0.723272,0.831955,0.926148,0.9026,0,0,0.761463,0.734025,0.87122,0.828907,0.700994,0.390815,0,0,0.757593,0.859768,0.914644,1.00477,1.13863,1.31425,0,0,0.100829,0.0910754,0.110631,0.143997,0.204142,0.294361,0,0,0.189855,0.305179,0.452987,0.446306,0.513451,0.61417,0,0,0.614826,0.894233,0.760347,0.550072,0.413952,0.209773,0,0,0.443406,0.359008,0.75038,1.08388,1.62582,2.43873,0,0,2,1.33333,0.6875,0.351111,0.180556,0.08,0,0,0,0,0.2,0.133333,0.06875,0.0351111,0.0180556,0.008,0,0,0,0,0.46325,8.02863,7.99917,6.31937,6.2381,6.148,6.13516,5.97675,5.86197,20.8995,20.8199,20.7275,20.7154,20.5865,20.4423,20.4295,20.3384,3.51523,3.45917,2.7888,2.70632,2.618,2.60467,2.42563,2.33117,1.5195,1.43012,1.24576,1.232,1.14436,1.06918,0.650983,0.411838,9.139,8.54607,8,7.75391,7.22474,6.9844,5.35682,4.83806,23.1893,22.5243,21.8042,21.6633,20.8943,19.5592,19.3548,18.7236,5.18749,4.86115,4.10946,3.69474,3.46,3.42565,1.68298,1.24526,4.00859,3.44016,2.65553,2.60674,2.1881,1.31513,0.973578,0.600901,0,0,0,0,0,0,0,5,1,1,0,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,5,1,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.195784,0.545455,2.26481,"492-38-6","Atropic acid","Benzeneacetic acid, .alpha.-methylene-","2-phenylprop-2-enoic acid","C=C(C(O)=O)c1ccccc1",-2.057,68114,"2-phenylprop-2-enoic acid","2-phenyl-2-propenoic acid","2-phenylprop-2-enoic acid","2-phenylprop-2-enoic acid","2-phenylprop-2-enoic acid","atropic acid","InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H1H2(H1011)","ONPJWQSDZCGSQM-UHFFFAOYSA-N","C9H8O2",148.16,"C=C(C1=CC=CC=C1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/68114","Validation"
"Row844",0,0,0,0,0,0,0,0,0,0,0,2,0,6,0.75,2,0,10,8,0,0,0,0,5,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,132.118,7.77162,17,9,16,8,0,0,0,69.4869,25.8772,1.52219,3,0.136083,3.98898,1.38462,1.55772,8,27.3604,21.3333,0.349161,10.673,0.627821,17.5176,1.03045,17.8543,1.05025,22.048,1.29694,10.6128,0.624281,36,168,50,3,220,22,348,976,248,1658,9.02921,32.1248,96,2.66667,17.9667,13.5333,96,-9.82128,103,6.76667,2.42807,96,206,13.5333,36,96,82.5,82.516,90.6053,82.3081,81.7052,81.7143,116.683,3.3766,3.19657,3.19615,2.96438,3.20162,3.21737,3.21713,3.77785,2.74546,2.97144,20.1185,38.6945,34.1667,3.7963,7.43916,4.03658,3.85085,1.98126,1.01574,0.544331,0.826573,0.504573,0.385085,0.247658,0.169289,0.136083,4.99538,2.48329,1.83715,0.902378,0.349241,0.0746906,0.555042,0.310411,0.183715,0.112797,0.0582068,0.0186726,7.43916,4.03658,3.85085,1.98126,1.01574,0.544331,0.931233,26.5289,1.86761,34.6032,22.5293,8.27273,3.32809,3.82273,3.05915,63,38,4.22222,0.691358,3.85185,15,57,11,0.572222,0.265873,0.0930335,0.0432099,0.666667,2,0.704428,1.53049,2.26078,4.99665,81.3882,479.679,2.72548,3.14176,1.89106,3.32782,2.25913,1.51344,22.491,0.831738,1.18557,2.52653,1.52219,25.8772,0.372405,2.56527,0.36504,2.70453,45.9771,0.661666,1.38293,0.648581,3.33718,56.732,0.816442,0.750287,0.800296,3.57247,60.732,0.874007,0.514993,0.856723,3.69012,62.732,0.902789,0.397346,0.884936,3.69012,62.732,0.902789,0.397346,0.884936,2.11688,0.00000000000000255351,18.814,18.8179,20.7898,27.1649,18.7676,18.6219,18.6241,1,0.997087,-0.473684,-5.72352,1.03488,1.14451,1.14286,36.6281,36.6387,42.0533,60.0534,36.5004,36.0993,36.1054,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,8,6,4,0,0,0,0,0,11,9,9,0,0,0,0,0,45,62,1.37778,0.191683,16.3275,9.45326,9.45326,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,36,79,162,351,663,9,16,0,56,0,220,10.0553,13.9121,12.0127,9.9006,8.06207,0.468277,0.00704285,0,9.47233,12.5965,13.4909,10.5294,5.34959,1.37675,0.123706,0,17.8347,28.249,37.4165,37.6088,23.763,7.8642,0.874641,0,9.97147,12.971,13.6433,9.78653,4.36054,1.16131,0.131611,0,0.423649,0.484245,0.393236,-0.353304,0.0590426,0,0,0,0.268802,0.58595,0.640737,0.420304,0.388083,0,0,0,0.735331,0.7696,0.605589,0.389596,0.141457,0,0,0,0.653097,0.931887,0.917248,0.893857,1.48893,0,0,0,0.198887,0.0950694,0.112168,0.2505,0.00868732,0,0,0,0.320473,0.723144,1.30989,0.893519,0.112579,0,0,0,0.841771,0.946397,1.24601,1.05102,0.233033,0,0,0,1.8412,0.721169,1.05168,2.72489,0.104482,0,0,0,3,1.11111,0.5,0.32,0,0,0,0,0,0,0.375,0.138889,0.0625,0.04,0,0,0,0,0,0,0.616389,8.03081,8.02647,7.99931,7.999,6.18569,6.06259,5.98392,5.90608,20.7727,20.6614,20.5837,20.5062,20.3926,14.7097,14.7092,14.703,3.5177,3.51268,3.45933,3.459,2.65022,2.52067,2.43938,2.3601,1.45989,1.18722,1.05061,0.904205,0.65152,0.650177,0.412479,0.410741,9.13991,9.06697,8,8,7.51365,6.2598,5.43483,4.62779,22.5152,21.6152,20.8244,20.0676,18.8443,14.7102,14.7102,14.2275,5.06381,4.88498,3.7897,3.46,3.46,2.60792,1.69964,0.878123,3.37297,2.97963,2.01067,1.24673,0.994029,0.975419,0.599777,0.594853,1,1,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2,0,1,2,0,2,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,0.968125,0,0.0565412,"498-21-5","METHYLSUCCINIC ACID","Methylsuccinic acid","2-methylbutanedioic acid","CC(CC(O)=O)C(O)=O",0.703,10349,"2-methylbutanedioic acid","2-methylbutanedioic acid","2-methylbutanedioic acid","2-methylbutanedioic acid","2-methylbutanedioic acid","2-methylsuccinic acid","InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H2H21H3(H67)(H89)","WXUAQHNMJWJLTG-UHFFFAOYSA-N","C5H8O4",132.11,"CC(CC(=O)O)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/10349","Validation"
"Row845",0,0,0,0,1,0,0,0,0,0,0,6,1,5,0.454545,0,6,14,14,0,0,0,0,10,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150.223,6.00894,25,11,25,11,1,0,0,116.096,29.5742,1.18297,4,0.0392837,6.47389,1.60976,1.80135,14,36.316,27.6364,0.293736,15.6389,0.625555,23.7255,0.94902,24.0081,0.960324,30.552,1.22208,17.4962,0.69985,52,112,88,7,189,23,619,948,521,1104,10.8712,26.6646,152,2.76364,26.5,19.5619,120,0,168.5,9.78095,1.69589,258,816,9.26905,35.7048,399,120.292,120.299,123.792,120.209,119.948,119.952,132.939,2.39563,3.52663,3.52656,3.48488,3.52754,3.53037,3.53033,3.60232,1.26741,3.34898,7.26926,54.4903,24.3333,2.21212,8.43072,5.10906,4.77172,3.58155,2.19469,1.74405,0.766429,0.46446,0.318114,0.210679,0.129099,0.0872027,7.25661,3.90502,3.20062,1.89986,0.985539,0.666253,0.659692,0.355001,0.213375,0.111756,0.0579729,0.0333126,8.43072,5.10906,4.77172,3.58155,2.19469,1.74405,1.065,31.2317,2.16755,56.2939,20.544,8.28003,3.05608,1.8086,2.3004,99,52,4.72727,0.842975,4.80992,21,73,14,0.591342,0.331738,0.134902,0.0775249,1,2,0.628988,1.86763,2.371,5.60558,130.405,852.049,2.84535,3.43371,1.57262,3.72021,2.36601,1.66533,17.3876,0.482812,0.688044,1.49784,1.18297,29.5742,0.254738,3.46089,0.246074,2.14904,53.726,0.462771,2.49482,0.447032,3.15249,78.8122,0.678851,1.49137,0.655763,3.67327,91.8317,0.790996,0.970586,0.764094,3.75327,93.8317,0.808223,0.890586,0.780735,3.75327,93.8317,0.808223,0.890586,0.780735,2.29246,1.79176,22.9148,22.9161,23.6108,25.5982,22.8988,22.8489,22.8497,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,45.5795,45.5829,47.34,52.2777,45.5389,45.4117,45.4136,0,0,29.1905,0,0,0,0,0,0,0,0,0,29.1905,0,0,0,0,0,0,0,15,17,17,20,15,7,0,0,0,41.25,61.875,100.688,84.375,48.0938,0,0,0,113,386.781,3.42284,3.08701,21.2352,11.1653,11.4611,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,26,58,134,305,701,1246,11,22,0,82,0,364,12.5348,17.322,17.7588,11.9933,7.73512,3.73413,1.07045,0.126771,15.5386,22.2256,25.165,22.0213,14.9357,8.71873,5.33398,2.22671,24.8688,41.4426,51.6269,58.8985,48.1176,28.0802,19.0944,15.7435,20.7986,29.8068,32.4767,26.9217,17.5562,9.41521,5.53788,2.36899,1.05092,0.940596,0.748984,0.55164,0.352992,0.393396,0,0,0.220539,0.373451,0.619542,0.382054,0.782887,2.98283,0,0,0.542452,0.661066,0.805901,0.713383,0.837095,2.53866,0,0,0.810153,0.878463,0.985766,0.996324,1.21499,1.33426,0,0,0.0765493,0.0907475,0.0907545,0.152244,0.107427,0,0,0,0.335807,0.398886,0.414219,0.781894,1.26736,0,0,0,0.77891,0.884439,0.781366,1.62014,1.92016,0,0,0,0.274569,0.459436,0.601129,0.674444,0.439505,0,0,0,3,1.77778,0.6875,0.653333,0.236111,0,0,0,0,0,0.3,0.177778,0.06875,0.0653333,0.0236111,0,0,0,0,0,0.635472,8.00612,6.31798,6.20531,6.1464,6.12844,5.999,5.99852,5.87118,20.8989,20.7853,20.728,20.708,20.5787,20.5785,20.4507,20.43,3.47276,2.78637,2.67487,2.6145,2.59842,2.469,2.46797,2.34118,1.28038,1.23719,1.20011,1.10473,1.063,1.01038,0.895606,0.646052,8.87101,8.23685,7.76456,7.10088,7,6,5.94919,4.89966,23.2138,22.4418,21.8395,21.6798,20.5974,20.5795,19.4795,19.4072,5.18599,4.42538,4.03916,3.57055,3.18399,2.47,2.37622,1.36962,4.02136,3.13849,2.72421,2.27866,1.34795,1.3289,1.064,0.742948,3,0,1,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,4,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.28351,0.545455,2.81326,"499-75-2","Phenol, 2-methyl-5-(1-methylethyl)-","Isopropyl-o-cresol","2-methyl-5-(propan-2-yl)phenol","Cc1ccc(cc1O)C(C)C",-2.08,10364,"5-isopropyl-2-methyl-phenol","2-methyl-5-propan-2-ylphenol","2-methyl-5-propan-2-ylphenol","2-methyl-5-propan-2-ylphenol","2-methyl-5-propan-2-yl-phenol","carvacrol","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-711H1-3H3","RECUKUPTGUEGMW-UHFFFAOYSA-N","C10H14O",150.22,"CC1=C(C=C(C=C1)C(C)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/10364","Validation"
"Row871",0,0,0,0,1,0,0,0,0,0,0,6,1,4,0.4,0,6,13,12,0,0,0,0,9,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136.196,6.19074,22,10,22,10,1,0,0,98.1075,26.5586,1.20721,4,0.0555556,5.78074,1.57895,1.7826,13,30.7648,22,0.281091,13.9354,0.633429,20.9451,0.95205,21.2146,0.964299,26.936,1.22436,15.7707,0.716849,48,110,86,7,192,21,456,736,372,863,9.61283,20.1246,110,2.44444,23.2833,17.6,84,0,107.5,8.8,0.962493,208,634,7.09524,26.5238,314,83.2083,83.2145,86.3399,83.1342,82.9013,82.9048,94.5246,2.48727,4.12717,4.12708,4.07481,4.12831,4.13186,4.13181,4.22209,1.24481,3.33074,6.71593,42.637,22.6667,2.26667,7.72361,4.60906,4.39026,3.34344,2.35572,1.30467,0.772361,0.460906,0.31359,0.208965,0.138572,0.0815418,6.60191,3.37831,2.74732,1.6354,1.1724,0.454488,0.660191,0.337831,0.196237,0.102212,0.0689648,0.0284055,7.72361,4.60906,4.39026,3.34344,2.35572,1.30467,1.01349,28.2317,2.02663,49.681,18.4644,7.29073,2.42867,1.38337,1.77068,76,40,4,0.4,3.6,18,40,10,0.597143,0.341688,0.153378,0.0647695,0.666667,2,0.664386,1.37095,2.06342,5.35024,92.8539,588.526,1.89546,3.30076,1.52193,3.54302,2.13624,1.60856,16.4503,0.597419,0.818407,1.96276,1.20721,26.5586,0.270709,3.25222,0.259959,2.05904,45.2989,0.461727,2.40039,0.44339,2.67379,58.8233,0.59958,1.78565,0.575768,2.79901,61.5782,0.62766,1.66042,0.602733,3.17467,69.8428,0.711901,1.28476,0.683629,3.17467,69.8428,0.711901,1.28476,0.683629,2.30725,1.79176,17.356,17.3573,18.0577,20.0483,17.3399,17.2895,17.2903,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,34.4619,34.4653,36.2339,41.178,34.421,34.2929,34.2948,0,0,24.9333,0,0,0,0,0,0,0,0,0,24.9333,0,0,0,0,0,0,0,14,16,17,16,11,2,0,0,0,41.25,64.125,92.8125,75.9375,15.1875,0,0,0,96,337.813,3.51888,2.72655,19.225,10.173,10.5352,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,24,54,127,288,675,1188,10,20,0,76,0,344,11.367,15.9024,16.678,10.332,3.90603,0.651697,0.0211285,0,13.8351,19.467,21.7073,18.7755,12.256,5.18825,0.371119,0,21.9983,35.7665,40.7895,51.697,36.4546,33.7286,2.62392,0,19.2635,27.3182,28.4838,22.3214,13.6447,5.38513,0.394832,0,1.08383,0.912032,0.621854,0.426335,-0.115151,0,0,0,0.00848884,0.306875,0.294268,1.522,1.38642,0,0,0,0.389243,0.629302,0.554887,1.60491,0.787296,0,0,0,0.766232,0.859803,1.00932,1.15507,1.64722,0,0,0,0.10138,0.111136,0.133575,0.108545,0.071713,0,0,0,0.515451,0.427919,0.934116,0.404193,1.31223,0,0,0,1.10139,0.954353,1.572,0.906733,0.823154,0,0,0,0.33288,0.475543,0.612184,0.475543,0.650398,0,0,0,3,1.55556,1,0.524444,0,0,0,0,0,0,0.333333,0.17284,0.111111,0.0582716,0,0,0,0,0,0,0.675556,8.00612,6.323,6.18361,6.1822,5.99995,5.999,5.99749,5.81439,20.904,20.7635,20.7631,20.5797,20.5789,20.5785,20.3943,20.3939,3.47276,2.79135,2.65361,2.65048,2.46993,2.469,2.46589,2.28439,1.54289,1.26621,1.25923,1.14946,1.0233,1.02288,0.993311,0.646002,8.89773,8.21195,7.58114,7.35222,6,6,5.85542,4.41886,23.2428,22.1879,22.1606,20.6325,20.5795,20.5795,19.0427,18.9984,5.21784,4.31149,4.05114,3.46499,2.47,2.47,2.22538,0.888861,4.05562,3.00706,2.90762,1.52528,1.372,1.19304,1.12136,0.449027,3,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,0,0,0,0,0,0,3,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.245218,0.6,2.50988,"527-60-6","2,4,6-TRIMETHYLPHENOL","2,4,6-Trimethylphenol","2,4,6-trimethylphenol","Cc1cc(C)c(O)c(C)c1",-2.055,10698,"246-trimethylphenol","246-trimethylphenol","246-trimethylphenol","246-trimethylphenol","246-trimethylphenol","246-trimethylphenol","InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-510H1-3H3","BPRYUXCVCCNUFE-UHFFFAOYSA-N","C9H12O",136.19,"CC1=CC(=C(C(=C1)C)O)C","https://pubchem.ncbi.nlm.nih.gov/compound/10698","Validation"
"Row882",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,5,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156.57,10.438,15,10,15,10,1,0,1,58.6034,25.3422,1.68948,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,11.2791,0.751937,15.3098,1.02065,15.5182,1.03455,18.896,1.25973,14.1382,0.942544,46,145.605,74,6,206.653,22.3333,486,987.161,408,1451.33,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,80.875,80.7638,90.7374,84.6252,83.8243,84.9374,101.22,2.31985,4.00245,4.00368,3.83134,3.95569,3.96888,3.9534,4.24728,2.51207,3.37132,11.7975,30.5508,27.3457,2.73457,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.79876,3.06604,2.25194,1.30667,0.811798,0.470695,0.579876,0.306604,0.173226,0.0933332,0.0541199,0.0294184,7.22714,4.50593,4.00371,2.74497,1.91757,1.40281,0.919813,32.5204,2.10773,47.8107,20.4644,7.25223,2.8176,1.81441,2.04339,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.68948,25.3422,0.432437,2.21741,0.397719,2.52323,37.8485,0.645841,1.38366,0.593991,3.37356,50.6034,0.863489,0.533333,0.794165,3.77356,56.6034,0.965872,0.133333,0.888329,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,2.24284,1.79176,16.6087,16.5851,18.8659,21.4433,17.4485,17.2638,17.5238,1.14706,1.15975,-0.208271,-2.32137,0.71048,0.819206,0.688036,32.0704,32.0105,37.9402,45.2079,34.1866,33.7085,34.3595,0,0,25.581,0,0,0,0,0,0,0,0,0,25.581,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,13.0632,19.097,17.7759,13.5349,11.2717,0.562247,0.00704285,0,11.1787,15.2877,15.176,10.2634,5.30185,1.36192,0.123706,0,16.1805,23.8368,29.0897,24.9118,15.8136,5.67192,0.874641,0,18.1188,25.0314,24.0136,15.3324,6.65158,1.77538,0.131611,0,0.372718,0.489022,0.302816,0.214052,-1.18827,0,0,0,0.255274,0.463333,0.685471,0.440506,0.949771,0,0,0,0.83156,0.920175,0.735566,0.521595,0.354091,0,0,0,0.123132,0.233639,0.232155,0.307732,1.13968,0,0,0,0.567055,0.7729,0.959197,1.52633,1.77427,0,0,0,0.224167,0.246099,0.491933,0.420271,0.598653,0,0,0,0.783997,0.766527,0.512584,0.755076,0.5182,0,0,0,0.498902,0.540311,0.907095,1.42544,4.20146,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,17.0011,8.02863,7.99917,6.30857,6.16469,6.14772,5.97864,5.84973,22.4559,20.8881,20.7474,20.7257,20.586,20.4281,20.4104,20.2739,3.51524,3.45918,3.29586,2.77407,2.63098,2.61315,2.42925,2.31706,1.55535,1.52607,1.42623,1.22949,1.21715,1.07709,0.650988,0.411845,17.0924,9.14283,8.39972,8,7.2798,7.19659,5.33346,4.75516,23.3644,22.7151,22.0278,21.5148,20.8945,19.294,19.1423,18.038,5.22409,4.78473,4.05847,3.67486,3.46,2.97879,1.61114,1.13672,4.04697,3.28953,2.87856,2.29175,1.94828,1.32664,0.831538,0.60015,0,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.0531672,0.6,2.30151,"535-80-8","M-CHLOROBENZOIC ACID","3-Chlorobenzoic acid","3-chlorobenzoic acid","OC(=O)c1cccc(Cl)c1",-2.541,447,"3-chlorobenzoic acid","3-chlorobenzoic acid","3-chlorobenzoic acid","3-chlorobenzoic acid","3-chloranylbenzoic acid","3-chlorobenzoic acid","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H(H910)","LULAYUGMBFYYEX-UHFFFAOYSA-N","C7H5ClO2",156.56,"C1=CC(=CC(=C1)Cl)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/447","Validation"
"Row885",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,9,0,0,0,0,7,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,107.157,6.30336,17,8,17,8,1,0,0,69.4869,21.3061,1.2533,1,0.0721688,5.2575,1.84615,1.92936,7,22.0622,16,0.338815,10.9234,0.642556,16.0824,0.946021,16.3441,0.961419,20.688,1.21694,11.7594,0.691729,34,82,44,4,101,16.5,280,454,234,515,7.80445,4.69042,64,2.28571,15.7833,12.5333,48.1667,0,61,6.26667,1.48103,124,368,4.39524,16.2571,184,48.2143,48.2164,49.5323,48.1135,48.1365,47.9788,50.8796,2.12502,4.27722,4.27704,4.16534,4.28526,4.28343,4.29592,4.3614,0.400278,0.893333,2.1663,17.9104,16.1667,2.02083,5.81999,3.93185,2.91228,2.3021,1.59539,1.10517,0.727499,0.491481,0.323587,0.23021,0.159539,0.110517,4.96372,2.82107,1.70902,1.1576,0.61849,0.315339,0.620465,0.352634,0.189891,0.11576,0.061849,0.0315339,5.81999,3.93185,2.91228,2.3021,1.59539,1.10517,1.0579,24.0911,1.98858,32.4553,16,5.29559,2.46008,1.31784,1.62845,60,31,3.875,0.65625,2,12,32,10,0.525,0.30119,0.145251,0.0677907,0.666667,2,0.75,1.56128,2.05965,4.64228,57.6702,297.106,2.15564,2.97819,1.54879,3.3891,2.17157,1.41364,12.0012,0.573358,0.796266,1.78218,1.2533,21.3061,0.30662,2.83417,0.289986,1.93868,32.9575,0.474299,2.14878,0.448568,3.21953,54.732,0.787659,0.867935,0.744929,3.21953,54.732,0.787659,0.867935,0.744929,3.21953,54.732,0.787659,0.867935,0.744929,3.21953,54.732,0.787659,0.867935,0.744929,2.13578,1.79176,12.5723,12.5729,12.902,13.245,12.5474,12.5531,12.5141,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,25.3791,25.3794,25.9008,26.8317,25.3634,25.3669,25.3441,0,0,18.7905,0,0,0,0,0,0,0,0,0,18.7905,0,0,0,0,0,0,0,9,10,10,10,4,2,0,0,0,27.75,41.625,62.4375,25.3125,15.1875,0,0,0,61,208.813,3.42316,1.66666,15.6927,8.18667,8.57634,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,17,36,77,164,351,661,8,16,0,52,0,208,9.08757,10.6472,8.67703,4.71898,2.11775,0.335849,0,0,10.6814,14.1163,13.5566,9.83114,5.58937,1.54201,0,0,16.7895,27.2477,30.4305,25.2681,21.3825,8.57603,0,0,15.2606,19.972,18.4335,12.4035,6.80256,1.84323,0,0,0.364988,0.423279,0.485017,0.17103,-0.679199,0,0,0,0.502036,0.347255,0.813443,1.01382,0.309813,0,0,0,0.673973,0.621301,0.98718,1.07501,0.247306,0,0,0,0.935858,0.92356,0.99422,1.15406,1.31807,0,0,0,0.0220614,0.0327097,0.0392482,0.0523983,0.0198266,0,0,0,0.297902,0.389908,0.28078,0.952443,2.55263,0,0,0,0.473199,0.725318,0.65551,1.71287,3.58544,0,0,0,1.37895,1.28896,0.930228,1.25139,3.18514,0,0,0,1,0.444445,0.1875,0.151111,0.0625,0,0,0,0,0,0.142857,0.0634921,0.0267857,0.0215873,0.00892857,0,0,0,0,0,0.263651,7.04422,6.27115,6.148,6.11105,5.97744,5.87763,5.85,5.72051,20.859,20.7275,20.6959,20.5841,20.4633,20.4295,20.3062,15.5895,3.02055,2.73038,2.618,2.57703,2.42689,2.34101,2.32,2.18614,1.65501,1.53,1.41252,1.232,1.19177,1.11066,0.938199,-0.0311561,8.7467,7.85225,7.22474,6.84811,5.37928,4.77526,4.63445,3.53921,22.9536,21.8042,21.7221,20.8519,19.599,19.3548,18.3422,15.0273,5.08382,4.16805,3.69474,3.27093,1.77676,1.24526,1.00743,0.0269885,3.80231,2.60674,2.56299,1.78479,1.50954,0.650236,0.28369,0.157255,1,1,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.828095,0.75,1.59114,"536-75-4","4-ETHYLPYRIDINE","Pyridine, C1-3-alkyl derivs.","4-ethylpyridine","CCc1cc[n]cc1",0.827,10822,"4-ethylpyridine","4-ethylpyridine","4-ethylpyridine","4-ethylpyridine","4-ethylpyridine","4-ethylpyridine","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H2H21H3","VJXRKZJMGVSXPX-UHFFFAOYSA-N","C7H9N",107.15,"CCC1=CC=NC=C1","https://pubchem.ncbi.nlm.nih.gov/compound/10822","Validation"
"Row887",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,10,0,0,0,0,8,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150.182,7.15154,21,11,21,11,1,0,0,92.2387,33.0194,1.57235,2,0.0294628,7.04925,1.78378,1.89808,10,37.7973,31.6364,0.344496,13.7479,0.654663,20.4627,0.974416,20.9069,0.995566,26.072,1.24152,14.1523,0.673917,48,142,66,5,189,24,717,1367,637,2123,11.4325,14.3178,174,3.16364,25.1024,18.4762,148.667,0,223,9.2381,2.9054,270,950,9.8746,38.9079,412,135.161,135.188,151.436,134.004,134.136,132.389,151.339,2.04692,2.97223,2.97204,2.85397,2.97882,2.98011,2.98899,3.05238,2.15847,3.28373,8.34925,31.7676,28.3333,2.57576,8.10445,5.28769,4.47523,2.87701,2.04485,1.65869,0.736768,0.480699,0.344249,0.221308,0.146061,0.103668,6.07946,3.36059,2.2034,1.30957,0.785039,0.498577,0.552678,0.305508,0.169493,0.100736,0.0560742,0.031161,8.10445,5.28769,4.47523,2.87701,2.04485,1.65869,0.916524,33.0463,2.35339,51.85,17.7891,7.92003,3.85913,2.93505,2.77858,120,62,5.63636,0.942149,5.12397,23,95,18,0.543939,0.263039,0.128027,0.0781723,0.75,2,0.628988,1.98083,2.64879,5.55979,145.683,967.404,2.91398,3.43333,1.78993,4.00039,2.60584,1.64453,17.5899,0.392211,0.594255,1.09876,1.57235,33.0194,0.357978,2.81997,0.338587,2.58203,54.2227,0.587852,1.81029,0.55601,3.32734,69.8741,0.757536,1.06498,0.716504,3.6897,77.4838,0.840036,0.702614,0.794534,3.82089,80.2387,0.869903,0.571429,0.822784,3.82089,80.2387,0.869903,0.571429,0.822784,2.16645,1.79176,25.2668,25.272,28.4489,28.5418,25.0422,25.0672,24.7287,0.535714,0.534207,-0.31197,-1.72559,0.581089,0.60012,0.65705,49.9978,50.0099,57.2097,58.8092,49.5032,49.5343,48.8003,0,0,30.227,0,0,0,0,0,0,0,0,0,30.227,0,0,0,0,0,0,0,13,13,14,16,10,8,6,4,0,31.75,47.625,75.9375,45.5625,45.5625,45.5625,45.5625,0,106,387.063,3.65153,3.16911,21.5384,11.1632,11.3885,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,24,50,109,231,503,939,11,22,0,74,0,292,12.7115,16.1853,13.0962,9.77473,9.19803,7.12914,3.3723,0.405666,13.2505,17.8241,17.9676,14.0707,10.8866,8.20497,4.88588,1.71626,21.8343,33.8484,41.235,37.792,29.4918,22.1675,16.4753,7.78847,19.8826,25.7409,24.5928,18.9973,14.9615,10.7388,5.97083,1.99871,0.350441,0.736442,0.239528,-0.17731,-0.323749,-0.435566,-0.826586,0,0.409738,0.658503,0.970287,0.443297,0.653282,0.745318,0.932788,0,0.803756,0.886367,1.03062,0.728525,0.681317,0.688718,0.717902,0,0.837624,0.984572,0.941666,0.892942,1.00718,1.07166,1.1779,0,0.0897775,0.0301083,0.0390179,0.126332,0.123244,0.15197,0.184802,0,0.27513,0.30553,0.329261,0.241475,0.35222,0.414355,0.451139,0,0.777314,0.711323,0.364778,0.755245,0.519266,0.591246,0.575871,0,1.24516,0.470562,1.28054,2.2145,2.46275,2.56155,3.20194,0,2,0.666667,0.1875,0.311111,0.201389,0.082449,0.0555556,0,0,0,0.2,0.0666667,0.01875,0.0311111,0.0201389,0.0082449,0.00555556,0,0,0,0.350467,8.0221,7.02722,7.00329,6.30914,6.16643,6.148,5.99367,5.9557,20.8892,20.7472,20.7275,20.5919,20.5799,20.4295,20.4102,20.2746,3.50448,2.98003,2.93814,2.77804,2.63485,2.618,2.45765,2.38556,1.4424,1.24973,1.232,1.10622,1.02197,0.416484,-0.00371388,-0.0203448,9.03583,8.54744,7.81708,7.32537,7.22474,7.104,5.68578,4.77526,23.1118,22.0597,21.8042,21.2683,20.6702,19.3548,19.1548,18.0633,5.05851,4.89992,4.04958,3.69474,3.42462,3.07398,2.01741,1.24526,3.90849,2.98931,2.77315,2.60674,1.51527,1.45952,1.13448,0.469837,0,1,0,0,0,0,0,5,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,5,1,0,0,0,0,0,0,1,0,3,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.108058,0.545455,1.60373,"538-32-9","BENZYLUREA","Benzylurea","Phenylmethylurea","NC(=O)NCc1ccccc1",-0.946,10853,"benzylurea","(phenylmethyl)urea","benzylurea","benzylurea","1-(phenylmethyl)urea","benzylurea","InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H6H2(H391011)","RJNJWHFSKNJCTB-UHFFFAOYSA-N","C8H10N2O",150.18,"C1=CC=C(C=C1)CNC(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/10853","Validation"
"Row889",0,0,0,1,0,0,0,0,0,0,0,7,1,3,0.3,2,5,14.5,6,0,0,0,0,7,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138.125,8.63279,16,10,16,10,1,0,0,64,24.0839,1.50524,2,0.0416667,6.35611,1.76471,1.88818,7,32.6335,26.6,0.355208,11.2547,0.70342,16.2863,1.01789,16.6802,1.04251,20.488,1.2805,12.9492,0.809328,44,187,62,5,244,23,554,1301,483,2305,10.3381,12.49,133,2.95556,21.7,16.3571,118,0,161,8.17857,2.87368,193,614,9.68254,33.2214,294,95,95.0189,104.579,94.7732,94.0607,94.0714,132.411,2.01279,3.46428,3.4639,3.25555,3.46881,3.48297,3.48276,3.90117,2.66222,2.95214,13.903,28.4634,30.3333,3.03333,7.39734,4.78769,4.12168,2.62701,1.86807,1.04632,0.739734,0.478769,0.343473,0.218918,0.143698,0.104632,5.12018,2.70096,1.65067,0.902295,0.516597,0.209135,0.512018,0.270096,0.137556,0.0751913,0.0397382,0.0209135,7.39734,4.78769,4.12168,2.62701,1.86807,1.04632,0.810287,30.7891,2.24252,44.9393,19.6096,6.77778,2.99164,2.21077,2.02767,97,50,5,0.8,4.32,20,66,14,0.548333,0.264343,0.127379,0.0580288,1,2,0.664386,1.84644,2.49386,5.27347,112.224,701.371,2.52193,3.29682,1.57095,3.94033,2.44909,1.57369,16.806,0.449128,0.675569,1.26064,1.50524,24.0839,0.37631,2.49476,0.345433,2.42379,38.7807,0.605949,1.57621,0.556229,3.625,58,0.90625,0.375,0.831889,3.875,62,0.96875,0.125,0.889261,3.875,62,0.96875,0.125,0.889261,4,64,1,-0.000000000000000444089,0.917947,2.18157,1.60944,19.5453,19.5493,21.6164,27.8644,19.4971,19.3459,19.3482,0.75,0.747816,-0.355263,-3.94309,0.776163,0.858382,0.857143,38.3406,38.3509,43.5882,59.8397,38.218,37.8334,37.8392,0,21.8738,0,0,0,0,0,0,0,0,0,21.8738,0,0,0,0,0,0,0,0,12,12,13,10,8,6,4,0,0,35.375,53.0625,50.625,60.75,60.75,60.75,0,0,85,369.063,4.34191,3.20294,19.4261,10.1939,10.4237,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,22,46,101,215,471,875,10,20,0,68,10,260,11.8596,15.3855,9.44327,7.94006,8.74444,5.92937,0.622034,0.0140857,10.8692,13.8535,11.1894,8.73177,7.05661,4.91599,1.83278,0.247412,17.5894,25.6286,27.1038,20.3031,17.8361,14.0884,7.98536,1.74928,15.6981,19.1345,14.7859,11.5468,8.75919,5.03071,1.8405,0.263222,0.519646,0.423837,0.448361,0.311569,0.272039,-0.72882,0,0,0.41634,0.603396,1.0088,0.406685,0.552939,1.24396,0,0,0.81325,0.649764,0.948033,0.793598,0.436872,0.503788,0,0,0.713905,0.910656,0.817428,0.735575,1.20212,1.15887,0,0,0.173166,0.119071,0.121718,0.242643,0.117067,0.313349,0,0,0.293805,0.602448,0.396947,0.150868,0.445182,0.757954,0,0,0.647228,0.610375,0.134908,0.641085,0.66028,0.287913,0,0,0.840816,0.863564,0.942794,1.09993,0.822825,2.39547,0,0,2,0.666667,0.222222,0.285,0.142222,0.111111,0,0,0,0,0.222222,0.0740741,0.0246914,0.0316667,0.0158025,0.0123457,0,0,0,0,0.380802,8.02907,8.02203,7.99916,6.2638,6.21267,6.09043,5.97934,5.89059,20.8514,20.7966,20.6728,20.5854,20.491,20.3623,20.3143,14.7095,3.51565,3.50457,3.45917,2.72664,2.6789,2.55892,2.43033,2.34619,1.48232,1.42147,1.33172,1.17025,1.11944,0.651,0.603962,0.411849,9.28585,9.10269,8,7.70698,7.42819,6.68683,5.39075,4.53395,22.8826,22.3796,21.4883,20.8174,20.12,18.9328,18.4139,14.7102,5.31485,4.98069,4.0162,3.61239,3.46,3.11332,1.6598,0.795076,3.89122,3.3776,2.59524,1.95733,1.77157,1.20703,0.96938,0.663363,0,0,0,0,0,0,0,3,1,0,2,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,3,1,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.85798,-0.0531672,0.5,0.864208,"539-47-9","2-PROPENOIC ACID, 3-(2-FURANYL)-","2-Propenoic acid, 3-(2-furanyl)-",,"OC(=O)C=Cc1ccco1",-1.839,10876,"3-(2-furyl)prop-2-enoic acid","3-(2-furanyl)-2-propenoic acid","3-(furan-2-yl)prop-2-enoic acid","3-(furan-2-yl)prop-2-enoic acid","3-(furan-2-yl)prop-2-enoic acid","3-(2-furyl)acrylic acid","InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H(H89)","ZCJLOOJRNPHKAV-UHFFFAOYSA-N","C7H6O3",138.12,"C1=COC(=C1)C=CC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/10876","Validation"
"Row890",0,0,0,0,0,0,0,0,0,0,0,1,0,8,0.888889,1,0,10,15,0,0,0,0,7,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,145.204,5.80816,25,10,24,9,0,0,0,116.096,35.8416,1.43366,2,0.0833333,4.96981,1.5,1.64375,8,33.3148,28.6,0.381356,14.4634,0.578534,24.2314,0.969255,24.5223,0.980891,31.072,1.24288,13.797,0.55188,38,124,46,2,160,22.5,520,914,401,996,10.5228,29.1204,143,3.17778,20.4024,14.981,143,-13.0866,183,7.49048,3.18137,143,366,14.981,45,143,121.446,121.495,147.99,120.204,119.298,117.924,183.76,3.1244,2.44299,2.44259,2.21145,2.45185,2.46114,2.46948,2.75959,1.98963,3.61417,9.8923,57.4049,25,2.5,7.98313,4.6639,3.86504,2.01829,1.25499,0.796706,0.798313,0.518211,0.386504,0.252286,0.179284,0.132784,6.80806,3.57053,2.49522,0.93008,0.469583,0.24716,0.680806,0.396726,0.249522,0.11626,0.0670833,0.0411934,7.98313,4.6639,3.86504,2.01829,1.25499,0.796706,1.19018,29.9231,2.10801,38.911,22.4644,9.5974,5.38754,6.5974,5.17063,96,56,5.6,1,5.2,21,76,18,0.528333,0.241103,0.105996,0.0557917,0.75,2,0.664386,1.97095,2.65486,5.27505,119.469,754.332,2.92193,3.2905,1.68548,3.36909,2.59663,1.57751,27.2039,0.687647,1.04816,1.88738,1.43366,35.8416,0.308722,3.21019,0.308722,2.24154,56.0385,0.48269,2.40231,0.48269,3.26268,81.5671,0.702581,1.38117,0.702581,3.51327,87.8317,0.756541,1.13059,0.756541,3.59327,89.8317,0.773768,1.05059,0.773768,3.59327,89.8317,0.773768,1.05059,0.773768,2.05288,0.00000000000000144329,25.3755,25.3853,30.7553,38.4311,25.1291,24.94,24.6719,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,50.1082,50.1295,61.8442,79.6966,49.5795,49.1507,48.5868,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,8,7,6,3,2,0,0,0,10,9,8,3,2,0,0,0,55,64,1.16364,0.101479,18.4875,10.3638,10.3638,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,19,37,78,155,325,633,10,18,0,58,0,210,11.6012,14.3866,12.0264,10.3583,9.16017,5.06212,3.23125,1.1127,12.851,16.795,17.3073,14.7271,11.7746,9.69659,7.91371,6.07622,24.7774,44.1667,51.0548,50.9129,34.7663,32.3251,22.0902,24.3423,13.8118,17.891,18.7644,16.0475,11.7796,9.12297,8.13183,6.32754,0.0748838,0.514854,-0.088191,0.375251,0.286839,0.96223,0.96223,0,0.506959,0.653091,0.401922,0.367742,0.579088,1.32249,2.38092,0,0.645209,0.710743,0.439443,0.520791,0.546825,1.46353,2.14465,0,0.878251,1.02266,0.967976,0.938456,1.10138,0.938923,1.098,0,0.0963287,0.0263369,0.0444339,0.0818628,0.0153135,0.0311136,0,0,0.359567,0.401788,0.930926,0.965925,1.46234,0.292025,0,0,0.526375,0.566586,0.974079,1.29348,1.50591,0.635206,0,0,2.57772,1.11154,2.84949,1.61369,0.888533,0,0,0,2.5,0.888889,0.375,0.32,0.111111,0.0816326,0,0,0,0,0.277778,0.0987655,0.0416667,0.0355556,0.0123457,0.00907029,0,0,0,0,0.475181,8.02884,8.00301,7.0192,6.1842,6.10729,5.999,5.99426,5.96197,20.7659,20.6903,20.5909,20.5796,20.5785,20.4703,20.3959,15.5945,3.51583,3.467,2.9675,2.6515,2.57455,2.469,2.45908,2.39757,1.18322,1.06935,1.063,0.968068,0.881604,0.629617,0.4136,-0.0159866,9.24361,8.33021,8,7.33823,6.73201,6,5.7153,4.93558,22.3414,21.6766,21.2302,20.6683,20.5795,19.6647,18.8876,15.3008,5.10549,4.34685,4.06083,3.45203,2.97241,2.47,2.05008,1.32924,3.12467,2.81692,2.25131,1.4298,1.42221,1.064,0.800008,0.781978,3,2,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,3,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,2,1,2,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.32193,-0.672177,0,1.70277,"539-89-9","Isobutyl urethane","Isobutyl urethane","ethyl N-(2-methylpropyl)carbamate","CCOC(=O)NCC(C)C",-0.768,10884,"ethyl N-isobutylcarbamate","N-(2-methylpropyl)carbamic acid ethyl ester","ethyl <I>N</I>-(2-methylpropyl)carbamate","ethyl N-(2-methylpropyl)carbamate","ethyl N-(2-methylpropyl)carbamate","N-isobutylcarbamic acid ethyl ester","InChI=1S/C7H15NO2/c1-4-10-7(9)8-5-6(2)3/h6H4-5H21-3H3(H89)","XHQBGKPHDZWOHT-UHFFFAOYSA-N","C7H15NO2",145.2,"CCOC(=O)NCC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/10884","Validation"
"Row891",0,0,0,0,0,0,0,0,0,0,0,1,0,9,0.9,1,0,11,18,0,0,0,0,9,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158.244,5.45668,29,11,28,10,0,0,0,140.881,35.2935,1.21702,1,0.051031,5.95064,1.60976,1.71767,9,39.3783,36.7273,0.405336,16.7606,0.57795,27.7373,0.956457,27.9757,0.96468,35.728,1.232,16.8853,0.582253,40,114,42,1,136,24,738,1133,598,1189,11.9264,22.0681,202,3.67273,22.9659,16.4921,202,-16.7226,299,8.24603,3.87809,202,598,16.4921,55,202,181,181.047,204.579,180.442,178.688,178.714,269.351,2.97258,1.99799,1.99775,1.86534,2.00087,2.00987,2.00974,2.29252,1.71889,3.78398,10.7247,64.6191,25.1667,2.28788,8.5271,5.30806,3.74318,2.33195,1.55671,0.771638,0.775191,0.530806,0.374318,0.259106,0.194589,0.128606,7.55914,4.46469,2.67758,1.46506,0.814359,0.356787,0.687194,0.446469,0.267758,0.162785,0.101795,0.0594645,8.5271,5.30806,3.74318,2.33195,1.55671,0.771638,1.33941,33.334,2.33371,43.5404,18.544,10.6364,7.74014,7.53398,7.48426,135,77,7,1.09091,6.79339,27,107,25,0.493939,0.249664,0.117961,0.0484567,0.8,2,0.628988,2.2999,2.94341,5.53378,161.887,1117.82,3.27761,3.4249,1.0958,3.55412,2.88902,1.63639,32.2169,0.601828,0.956843,1.56016,1.21702,35.2935,0.250519,3.64096,0.250519,1.66597,48.313,0.342934,3.19201,0.342934,2.97077,86.1524,0.611524,1.88721,0.611524,3.42661,99.3717,0.705357,1.43137,0.705357,3.90937,113.372,0.804731,0.948613,0.804731,4.0473,117.372,0.833124,0.810682,0.833124,2.02852,0.00000000000000466294,34.5857,34.5938,38.7229,50.246,34.4882,34.1822,34.1868,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,68.6714,68.6891,77.6827,103.354,68.459,67.7921,67.8021,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,9,8,6,5,4,2,1,0,11,10,7,6,5,2,1,0,66,76,1.15152,0.112755,20.6524,11.3073,11.3073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,20,39,79,156,318,633,11,20,0,60,0,206,12.5067,14.4283,13.0424,11.8739,9.13938,7.2484,5.99696,3.60886,15.4753,20.4908,20.5692,17.6755,14.9514,12.9795,11.577,9.41018,28.0364,51.4668,63.5285,54.4106,46.1756,38.2245,34.2295,31.2683,15.8251,20.9549,21.0298,17.649,14.7726,13.2252,11.7184,9.39202,0.731731,0.718299,0.652195,0.520867,0.737307,0.8649,0.655421,0.992642,0.75117,0.594226,0.507478,0.597964,0.702279,0.775081,1.12374,1.5566,0.825131,0.658311,0.593097,0.607721,0.756684,0.898319,1.08238,1.50148,0.918595,0.996769,0.975034,1.03251,0.982039,0.944842,1.04609,1.01371,0.0659252,0.0345042,0.0522866,0.0293186,0.0261228,0.0440495,0.0117462,0.015785,0.216355,0.47922,0.720488,0.885971,0.649893,0.509065,0.587338,0.142189,0.28854,0.568416,0.866285,0.945417,0.766329,0.814308,0.703024,0.326523,1.04024,0.59386,0.889484,0.919838,0.667113,0.595906,0.583219,0,1.5,0.666667,0.375,0.16,0.111111,0.0816327,0.03125,0.0246914,0,0,0.15,0.0666667,0.0375,0.016,0.0111111,0.00816326,0.003125,0.00246914,0,0,0.295035,8.02876,8.003,6.17877,6.16357,6.10165,6.0547,5.99753,5.9235,20.7597,20.7467,20.6828,20.6474,20.5794,20.5167,20.4751,20.4146,3.51541,3.46698,2.64795,2.63109,2.5704,2.51609,2.46578,2.38363,1.17171,1.07156,1.05028,0.965894,0.911788,0.890635,0.629467,0.411883,9.19877,8.33103,7.66234,7.45882,6.87415,6.2699,5.86338,5.05989,22.3306,22.2637,21.6258,21.3666,20.6345,20.1305,19.6206,19.0282,5.06479,4.29541,3.93155,3.80547,3.20193,2.63648,2.25987,1.46933,3.24404,2.81986,2.35931,2.1239,1.35865,1.19886,0.958803,0.706082,2,6,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,5,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,5,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.789532,0,2.37728,"540-18-1","PENTYL BUTYRATE","Pentyl butyrate","pentyl butanoate","CCCC(=O)OCCCCC",-2.467,10890,"pentyl butanoate","butanoic acid pentyl ester","pentyl butanoate","pentyl butanoate","pentyl butanoate","butyric acid amyl ester","InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H21-2H3","CFNJLPHOBMVMNS-UHFFFAOYSA-N","C9H18O2",158.24,"CCCCCOC(=O)CCC","https://pubchem.ncbi.nlm.nih.gov/compound/10890","Validation"
"Row893",0,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,3,7,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,78.5426,7.14024,11,4,10,3,0,0,1,38.0537,13.6474,1.24067,0,0.5,1.38629,1.33333,1.41421,1,6.35611,5,0.527046,6.5529,0.595718,10.5333,0.957576,10.417,0.947,13.248,1.20436,7.71523,0.701384,10,9.60494,4,0,3.60494,8.33333,38,36.2716,19,17,3.1609,3.16228,10,1.66667,4.33333,3.83333,10,-2.49877,7.5,1.91667,1.70711,10,15,3.83333,6,10,8.38235,8.34698,9.92857,9.5174,9.38262,9.70848,8.64903,1.97474,3.78338,3.78888,3.51419,3.59226,3.61667,3.5567,3.74112,0.107853,0.221451,0.442901,5.99803,6.34568,1.58642,3.41421,1.91421,1,0.5,0,0,0.853553,0.638071,0.5,0.5,0,0,3.54811,2.00889,1.06695,0.566947,0,0,0.887027,0.66963,0.533473,0.566947,0,0,3.08088,1.67851,0.833333,0.333333,0,0,2.00889,15.3744,1.3342,6.78174,6,4.28571,3.28571,4.06349,3.52041,14,10,2.5,0.5,1,4,4,2,0.416667,0.166667,0,0,0.5,2,1,1,1.45915,2.44644,8.75489,24.4644,1,1.97095,1,1.9183,1.75,0.561193,6.05561,1.08938,1.32785,3.1324,1.24067,13.6474,0.358634,2.21876,0.373479,1.49111,16.4023,0.431029,1.96832,0.44887,2.66353,29.2989,0.769934,0.795899,0.801803,2.66353,29.2989,0.769934,0.795899,0.801803,2.66353,29.2989,0.769934,0.795899,0.801803,2.66353,29.2989,0.769934,0.795899,0.801803,1.61803,0.00000000000000155431,4.33797,4.32001,5.12577,4.47347,4.91582,4.84706,5.01335,0.647059,0.661208,0.0285714,0.540389,0.193038,0.246951,0.116608,8.02888,7.97881,10.223,8.40655,9.6386,9.44717,9.9101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,10,10,1,0,6.87132,4.77073,4.77073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,8,13,21,34,88,4,6,0,14,0,36,5.53911,5.23759,3.93712,0.785382,0,0,0,0,5.55289,6.64221,4.85386,1.89326,0,0,0,0,9.87449,17.602,17.2343,8.97359,0,0,0,0,6.71523,8.67749,6.88442,3.15764,0,0,0,0,0.337863,0.433741,0.721377,0,0,0,0,0,0.83533,0.784987,0.252668,0,0,0,0,0,0.936569,0.896679,0.598546,0,0,0,0,0,0.411735,0.519042,0.93049,0,0,0,0,0,0.801597,1.2024,2.18097,0,0,0,0,0,0.172202,0.258303,0.962758,0,0,0,0,0,0.358356,0.537534,2.02829,0,0,0,0,0,0.943764,1.41565,2.83129,0,0,0,0,0,0.5,0.222222,0,0,0,0,0,0,0,0,0.166667,0.0740741,0,0,0,0,0,0,0,0,0.240741,17.0011,6.1489,5.99841,5.85159,0,0,0,0,22.4558,20.727,20.575,20.43,0,0,0,0,3.29493,2.61515,2.46106,2.31886,0,0,0,0,2.32468,1.21067,1.05782,0.913829,0,0,0,0,17.0909,7.38936,5.95478,4.56495,0,0,0,0,22.9775,21.7817,20.3481,19.0805,0,0,0,0,4.27479,3.40296,2.08505,0.927197,0,0,0,0,3.06453,2.14025,0.758493,0.456272,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.646015,0,1.81696,"540-54-5","1-CHLOROPROPANE","1-Chloropropane","1-chloropropane","CCCCl",-1.461,10899,"1-chloropropane","1-chloropropane","1-chloropropane","1-chloropropane","1-chloranylpropane","1-chloropropane","InChI=1S/C3H7Cl/c1-2-3-4/h2-3H21H3","SNMVRZFUUCLYTO-UHFFFAOYSA-N","C3H7Cl",78.54,"CCCCl","https://pubchem.ncbi.nlm.nih.gov/compound/10899","Validation"
"Row895",0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,7,18,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114.234,4.3936,26,8,25,7,0,0,0,122.211,23.1528,0.890492,3,0.204124,3.17805,1.31507,1.48774,5,22.2715,16.5,0.346263,14.331,0.551191,24.0549,0.925189,24.1296,0.92806,31.328,1.20492,14.5301,0.558849,34,34,62,4,62,16,242,242,159,159,7.75227,22.7156,66,2.35714,15.1667,11.7667,66,-7.65494,63.5,5.88333,2.09694,66,127,11.7667,28,66,66,66,66,66,66,66,66,3.38892,3.14714,3.14714,3.14714,3.14714,3.14714,3.14714,3.14714,0.728009,0.284722,2.78472,44.3887,14.0833,1.76042,6.78446,3.4165,4.15863,1.02062,1.22474,0,0.848057,0.488072,0.415863,0.204124,0.204124,0,6.78446,3.4165,4.15863,1.02062,1.22474,0,0.848057,0.488072,0.415863,0.204124,0.204124,0,6.78446,3.4165,4.15863,1.02062,1.22474,0,1.46422,20.499,1.68943,29.2216,12.3904,8,2.52,7.2,2.52,45,28,3.5,0.625,2.875,12,36,8,0.593452,0.179504,0.097166,0,1,2,0.75,1.29879,1.95056,4.65387,54.6158,307.156,1.90564,2.97322,1.54879,2.75343,1.95478,1.42258,18.3633,0.931875,1.26942,3.0046,0.890492,23.1528,0.189449,3.80995,0.191757,1.36704,35.5431,0.290833,3.3334,0.294377,2.10974,54.8532,0.448838,2.5907,0.454307,2.6699,69.4174,0.568011,2.03054,0.574932,2.6699,69.4174,0.568011,2.03054,0.574932,2.6699,69.4174,0.568011,2.03054,0.574932,2.14896,0.00000000000000244249,17.0338,17.0338,17.0338,17.0338,17.0338,17.0338,17.0338,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,-0.00000000000000710543,34.0676,34.0676,34.0676,34.0676,34.0676,34.0676,34.0676,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,6,0,0,0,0,0,0,5,6,0,0,0,0,0,0,36,36,1,0,14.2791,8.53649,8.53649,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,17,32,78,147,359,648,8,14,0,54,0,224,8.51059,11.959,9.25243,7.97542,3.08457,0.380314,0,0,13.3309,19.7171,23.5756,20.4956,13.7752,6.68014,0,0,23.834,44.5692,58.7583,80.5603,41.5398,47.2306,0,0,13.5301,20.087,24.192,21.2164,14.2446,7.10698,0,0,1,1,1,1,0,0,0,0,0.200347,1.05782,0.305334,1.43629,0,0,0,0,0.497895,1.07254,0.58897,1.34243,0,0,0,0,0.843286,1.0422,0.885286,1.14384,0,0,0,0,0.0905929,0.00951226,0.0951226,0,0,0,0,0,0.655524,0.06883,0.6883,0,0,0,0,0,1.3804,0.144942,1.44942,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0.666667,0.75,0,0,0,0,0,0,0,0.571429,0.0952382,0.107143,0,0,0,0,0,0,0,0.77381,6.23163,6.16673,5.99938,5.999,5.999,5.999,5.83154,5.77371,20.8111,20.7462,20.5789,20.5785,20.5785,20.5785,20.411,20.3532,2.70163,2.63673,2.46938,2.469,2.469,2.469,2.30154,2.24371,1.29563,1.23073,1.06338,1.063,1.063,1.063,0.895541,0.837711,8.14896,7.54336,6,6,6,6,4.45664,3.85104,22.7285,22.1229,20.5795,20.5795,20.5795,20.5795,19.0361,18.4305,4.61896,4.01336,2.47,2.47,2.47,2.47,0.926638,0.321039,3.21296,2.60736,1.08496,1.064,1.064,1.064,1.064,0.479362,5,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.946395,0,3.29086,"540-84-1","2,2,4-TRIMETHYLPENTANE","2,2,4-Trimethylpentane","2,2,4-trimethylpentane","CC(C)CC(C)(C)C",-4.746,10907,"224-trimethylpentane","224-trimethylpentane","224-trimethylpentane","224-trimethylpentane","224-trimethylpentane","224-trimethylpentane","InChI=1S/C8H18/c1-7(2)6-8(34)5/h7H6H21-5H3","NHTMVDHEPJAVLT-UHFFFAOYSA-N","C8H18",114.23,"CC(C)CC(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/10907","Validation"
"Row896",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,5,8,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,127.015,9.07249,14,6,13,5,0,0,2,53.303,19.303,1.37878,1,0.288675,2.48491,1.38462,1.51309,3,14.0703,10.6667,0.432049,8.99547,0.642534,13.6941,0.978151,13.4656,0.961828,16.864,1.20457,11.2538,0.80384,20,19.2099,20,1,14,12.6667,118,111.877,73,64.6543,5.69942,7.2111,32,2.13333,9,7.36667,32,-5.0676,29,3.68333,2.05211,32,58,7.36667,15,32,26.1765,26.0491,31.7429,30.2627,29.7774,30.9505,27.1365,2.62721,3.4328,3.43915,3.12197,3.21212,3.2403,3.17105,3.38401,0.108025,0.274568,0.589945,17.8001,9.02469,1.50412,4.99156,2.77006,2.18252,0.866025,0.57735,0,0.831927,0.554011,0.436504,0.288675,0.288675,0,5.25935,2.92466,2.4568,0.943329,0.654654,0,0.876558,0.584932,0.491361,0.314443,0.327327,0,4.3249,2.38516,1.58961,0.673575,0.3849,0,1.7548,22.9712,1.57682,16.004,11.5098,6.57143,3.75092,5.85143,4.10815,31,20,3.33333,0.666667,2,8,16,6,0.502778,0.201659,0.0779221,0,1,2,0.861654,1.45915,1.90861,3.74173,28.6292,119.735,1.9183,2.55373,1.45915,2.44644,1.98747,1.12961,11.4338,0.882137,1.20076,2.636,1.37878,19.303,0.362137,2.42857,0.3726,1.80735,25.303,0.474701,2,0.488416,2.75343,38.5481,0.723188,1.05392,0.744083,2.89629,40.5481,0.76071,0.911063,0.782688,2.75343,38.5481,0.723188,1.05392,0.744083,2.80735,39.303,0.73735,1,0.758654,1.90211,0,9.07092,9.02852,10.9694,9.39235,10.4573,10.2904,10.6948,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,16.8477,16.7346,21.8817,17.7039,20.5286,20.087,21.1563,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,2,0,0,0,0,0,0,3,2,0,0,0,0,0,0,21,21,1,0,10.6792,6.58907,6.58907,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,10,18,36,65,130,270,6,10,0,30,0,100,9.5747,18.1533,8.65004,7.28619,1.50738,0,0,0,7.99547,10.9782,9.01464,6.11294,2.67317,0,0,0,13.1377,24.499,26.601,18.3616,10.0754,0,0,0,10.2538,17.6755,12.9904,10.0128,5.13077,0,0,0,0.200193,0.76484,0.294374,0.412099,0,0,0,0,0.83354,0.623477,0.477363,0.33775,0,0,0,0,0.934671,0.792772,0.758257,0.737629,0,0,0,0,0.226079,0.808851,0.380793,0.630268,0,0,0,0,0.879728,0.803226,1.34161,1.82117,0,0,0,0,0.0967806,0.251831,0.523777,1.17329,0,0,0,0,0.204627,0.535492,1.13238,2.52573,0,0,0,0,0.917314,0.917314,1.52886,2.29329,0,0,0,0,1.5,0.444445,0.25,0,0,0,0,0,0,0,0.3,0.0888889,0.05,0,0,0,0,0,0,0,0.438889,17.0032,16.999,6.16744,6.06361,5.93294,5.83381,0,0,22.4632,22.4483,20.7455,20.6391,20.5085,20.4121,0,0,3.3103,3.279,2.63363,2.5234,2.39298,2.30068,0,0,2.33519,2.314,1.2291,1.12122,0.990645,0.89584,0,0,17.1803,17,7.59187,6.55186,5.31793,4.358,0,0,23.3168,22.4493,22.0363,20.8813,19.6797,18.8532,0,0,4.61447,3.80033,3.28,2.62419,1.44158,0.679428,0,0,3.41932,2.45891,2.315,1.28825,0.693176,0.0976965,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.613855,0,2.60411,"541-33-3","1,1-DICHLOROBUTANE",,,"CCCC(Cl)Cl",-2.4,10926,"11-dichlorobutane","11-dichlorobutane","11-dichlorobutane","11-dichlorobutane","11-bis(chloranyl)butane","11-dichlorobutane","InChI=1S/C4H8Cl2/c1-2-3-4(5)6/h4H2-3H21H3","SEQRDAAUNCRFIT-UHFFFAOYSA-N","C4H8Cl2",127.01,"CCCC(Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/10926","Validation"
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"Row949",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,4,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,235.907,19.6589,12,8,12,8,1,0,2,43.0195,17.5098,1.45915,2,0.0833333,4.96981,1.71429,1.86121,8,21.5738,15,0.31135,9.98438,0.832032,11.7569,0.979739,11.8543,0.987854,14.496,1.208,14.9079,1.24232,36,68.1344,52,5,82.2592,15.5,264,353.468,214,323.091,7.57559,6.78233,60,2.14286,16.1667,12.8667,44,0,53,6.43333,0.853553,124,362,4.19286,15.3619,182,33.8952,33.6208,43.6126,42.866,42.5146,43.528,36.2574,2.2794,4.94634,4.95304,4.67738,4.70085,4.71168,4.68007,4.887,0.47555,0.282729,1.9022,19.8439,13.463,1.68287,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,0.747891,0.475566,0.323902,0.23094,0.150166,0.102438,7.23732,3.79131,3.12278,2.73945,1.00885,0.573867,0.904665,0.473914,0.312278,0.249041,0.100885,0.0573867,4.98313,3.22718,2.49744,1.76596,1.13087,0.762189,1.42174,39.5703,1.90759,33.7315,12,6.30404,2.64738,1.58376,2.08615,54,28,3.5,0.5,2,12,24,6,0.566667,0.319048,0.126752,0.0572926,0.333333,2,0.75,1,1.83524,4.67291,51.3867,280.374,2,2.98387,1.5,3.31128,2.03064,1.42709,11.9145,0.633158,0.848472,2.09129,1.45915,17.5098,0.407019,2.12581,0.373481,1.9183,23.0195,0.535095,1.66667,0.491003,2.25163,27.0195,0.628076,1.33333,0.576323,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.19353,1.79176,8.5677,8.49634,11.2529,9.19546,11.0392,10.9389,11.2287,1.65714,1.69936,0.162162,1.29373,0.277027,0.331081,0.175182,16.6312,16.6315,22.3437,17.0972,21.8014,21.5468,22.2821,0,0,18.1333,0,0,0,0,0,0,0,0,0,18.1333,0,0,0,0,0,0,0,10,11,10,10,4,1,0,0,0,30.75,43.875,65.8125,30.375,7.59375,0,0,0,62,216.906,3.49849,1.74664,15.5334,8.18845,8.62647,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,8,18,39,86,188,413,760,8,16,0,56,0,238,19.6406,33.2812,75.6741,15.8878,1.12361,0,0,0,9.98437,13.9687,13.9073,6.04489,1.03026,0,0,0,12.1377,18.2753,21.5768,12.3699,3.11615,0,0,0,19.3634,28.6045,34.0116,13.6135,2.18624,0,0,0,0.0392253,0.0597342,0.570885,0.14177,0,0,0,0,0.727623,0.460533,0.447175,0.396527,0,0,0,0,0.750655,0.781227,1.03137,1.22195,0,0,0,0,-0.0832461,-0.151545,0.287761,-0.424213,0,0,0,0,0.83935,1.32333,1.62944,3.25852,0,0,0,0,0.183239,0.236969,0.116481,0.0140349,0,0,0,0,0.360781,0.736272,0.773872,0.857251,0,0,0,0,0.637033,1.01925,1.27407,2.54813,0,0,0,0,1.5,1.11111,0.375,0.222222,0,0,0,0,0,0,0.214286,0.15873,0.0535714,0.031746,0,0,0,0,0,0,0.458333,35.0014,34.9994,6.30285,6.14793,6.14779,5.84993,5.8498,5.70086,26.5249,26.5228,20.8817,20.7272,20.7265,20.4292,20.4285,20.2799,2.99901,2.97842,2.75559,2.61273,2.60062,2.31678,2.31113,2.16572,3.02238,3.0187,1.6818,1.52869,1.52595,1.23087,1.22871,1.0809,35.036,35.0331,8.43715,7.21881,7.20662,4.76969,4.75883,3.53976,26.7357,26.6636,22.9469,21.7712,21.6966,19.3306,19.2877,18.0883,5.10963,4.0488,3.93244,3.07405,2.52407,1.13699,1.01924,0.105223,4.22057,3.43945,3.25652,2.42285,2.03749,1.15651,0.0939062,0.003713,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.709796,0.75,3.79488,"583-53-9","O-DIBROMOBENZENE","1,2-Dibromobenzene","1,2-dibromobenzene","Brc1ccccc1Br",-3.5,11414,"12-dibromobenzene","12-dibromobenzene","12-dibromobenzene","12-dibromobenzene","12-bis(bromanyl)benzene","12-dibromobenzene","InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H","WQONPSCCEXUXTQ-UHFFFAOYSA-N","C6H4Br2",235.9,"C1=CC=C(C(=C1)Br)Br","https://pubchem.ncbi.nlm.nih.gov/compound/11414","Validation"
"Row950",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,9,0,0,0,0,7,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,107.157,6.30336,17,8,17,8,1,0,0,69.4869,21.3061,1.2533,2,0.0833333,4.96981,1.71429,1.86121,8,21.5738,15,0.31135,10.9234,0.642556,16.0824,0.946021,16.3441,0.961419,20.688,1.21694,11.7594,0.691729,36,86,52,5,116,16.5,264,430,214,475,7.57559,6.78233,60,2.14286,16.1667,12.8667,44,0,53,6.43333,0.853553,124,362,4.19286,15.3619,182,43.5,43.5032,45.457,43.3503,43.3845,43.1504,47.4576,2.2794,4.7146,4.71441,4.59184,4.72343,4.72142,4.73512,4.80698,0.409722,0.945093,2.18519,18.1843,16.3333,2.04167,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,0.747891,0.475566,0.323902,0.23094,0.150166,0.102438,5.17926,2.67708,1.95993,1.3008,0.542936,0.289701,0.647408,0.334635,0.195993,0.118254,0.0542936,0.0289701,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,1.00391,23.3272,1.90759,33.7315,15.2451,5.29559,1.95205,1.07109,1.29216,54,28,3.5,0.5,2,12,24,6,0.566667,0.319048,0.126752,0.0572926,0.333333,2,0.75,1,1.83524,4.67291,51.3867,280.374,2,2.98387,1.5,3.31128,2.03064,1.42709,11.9145,0.633158,0.848472,2.09129,1.2533,21.3061,0.30662,2.83417,0.289986,1.89427,32.2027,0.463435,2.19319,0.438294,2.93983,49.9771,0.719231,1.14763,0.680212,3.17512,53.9771,0.776796,0.91234,0.734654,3.52806,59.9771,0.863143,0.559399,0.816317,3.52806,59.9771,0.863143,0.559399,0.816317,2.19353,1.79176,11.2698,11.2706,11.7528,12.2612,11.2335,11.2418,11.1852,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,22.5815,22.5829,23.6555,25.0826,22.5168,22.5315,22.4316,0,0,18.1333,0,0,0,0,0,0,0,0,0,18.1333,0,0,0,0,0,0,0,10,11,10,10,4,1,0,0,0,30.75,43.875,65.8125,30.375,7.59375,0,0,0,62,216.906,3.49849,1.74664,15.5334,8.18845,8.62647,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,39,86,188,413,760,8,16,0,56,0,238,9.08757,11.4095,10.0317,4.27138,0.763093,0.0211285,0,0,10.6814,14.3085,14.5889,10.8098,4.55706,0.371119,0,0,16.7895,27.1913,28.1257,31.2766,23.6873,2.62392,0,0,15.4511,20.6626,19.7151,13.1613,5.33058,0.394832,0,0,0.401671,0.440565,0.302807,-0.0415271,0,0,0,0,0.0796444,0.286997,0.939893,0.702817,0,0,0,0,0.400659,0.610193,1.03345,0.807694,0,0,0,0,0.868078,0.917893,1.08331,1.2209,0,0,0,0,0.0534662,0.0661053,0.043759,0.0487331,0,0,0,0,0.551136,0.554546,0.580651,1.50995,0,0,0,0,0.989723,1.10422,0.971202,2.20331,0,0,0,0,1.41452,1.18851,1.17653,1.73483,0,0,0,0,1.5,1.11111,0.375,0.222222,0,0,0,0,0,0,0.214286,0.15873,0.0535714,0.031746,0,0,0,0,0,0,0.458333,7.04423,6.28237,6.16531,6.05169,5.9918,5.92207,5.83256,5.70997,20.87,20.7449,20.6446,20.5801,20.5185,20.4122,20.2953,15.5895,3.02081,2.74127,2.6352,2.51404,2.4556,2.3747,2.30243,2.17596,1.66132,1.53619,1.41351,1.24939,1.17775,1.03628,0.995722,-0.0311592,8.78625,7.83646,7.39399,6.32843,5.77173,4.81762,4.59086,3.47466,23.0218,21.9809,21.3497,20.6856,20.1287,19.1811,18.2805,15.0267,5.13534,4.12117,3.85981,2.77208,2.21498,1.16022,1.04531,0.0889157,3.86671,2.75715,2.4352,1.5417,1.37588,0.821729,0.617809,0.059162,2,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.828095,0.75,1.59114,"583-58-4","3,4-DIMETHYLPYRIDINE","3,4-Dimethylpyridine","3,4-dimethylpyridine","Cc1c[n]ccc1C",0.359,11417,"34-dimethylpyridine","34-dimethylpyridine","34-dimethylpyridine","34-dimethylpyridine","34-dimethylpyridine","34-lutidine","InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H1-2H3","NURQLCJSMXZBPC-UHFFFAOYSA-N","C7H9N",107.15,"CC1=C(C=NC=C1)C","https://pubchem.ncbi.nlm.nih.gov/compound/11417","Validation"
"Row951",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,9,0,0,0,0,7,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,107.157,6.30336,17,8,17,8,1,0,0,69.4869,21.3061,1.2533,2,0.0833333,4.96981,1.71429,1.86121,8,21.5738,15,0.31135,10.9234,0.642556,16.0824,0.946021,16.3441,0.961419,20.688,1.21694,11.7594,0.691729,36,86,52,5,120,16.5,264,426,214,467,7.57559,6.78233,60,2.14286,16.1667,12.8667,44,0,53,6.43333,0.853553,124,362,4.19286,15.3619,182,43.6905,43.6931,45.328,43.5652,43.5939,43.3979,47.0019,2.2794,4.72772,4.7275,4.58241,4.73818,4.7358,4.75202,4.83707,0.548611,1.0787,2.40741,18.4939,16.3333,2.04167,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,0.747891,0.475566,0.323902,0.23094,0.150166,0.102438,5.17926,2.68715,1.90571,1.27117,0.564626,0.300546,0.647408,0.335893,0.190571,0.115561,0.0564626,0.0300546,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,1.00768,23.2813,1.90759,33.7315,15.2451,5.29559,1.95205,1.07109,1.29216,54,28,3.5,0.5,2,12,24,6,0.566667,0.319048,0.126752,0.0572926,0.333333,2,0.75,1,1.83524,4.67291,51.3867,280.374,2,2.98387,1.5,3.31128,2.03064,1.42709,11.9145,0.633158,0.848472,2.09129,1.2533,21.3061,0.30662,2.83417,0.289986,1.89427,32.2027,0.463435,2.19319,0.438294,3.05748,51.9771,0.748013,1.02999,0.707433,3.52806,59.9771,0.863143,0.559399,0.816317,3.52806,59.9771,0.863143,0.559399,0.816317,3.52806,59.9771,0.863143,0.559399,0.816317,2.19353,1.79176,11.3255,11.3261,11.7147,12.1252,11.2962,11.3029,11.2573,0.142857,0.142468,-0.0967743,-0.341748,0.161184,0.156997,0.185668,22.8885,22.889,23.5262,24.5921,22.8651,22.8704,22.8359,0,0,18.1333,0,0,0,0,0,0,0,0,0,18.1333,0,0,0,0,0,0,0,10,11,10,10,4,1,0,0,0,30.75,43.875,65.8125,30.375,7.59375,0,0,0,62,216.906,3.49849,1.74664,15.5334,8.18845,8.62647,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,39,86,188,413,760,8,16,0,56,0,238,9.08757,11.5617,9.99664,4.09806,0.798145,0.0422571,0,0,10.6814,14.1516,14.1055,10.5956,5.04046,0.742237,0,0,16.7895,27.2034,28.5877,28.6406,23.2253,5.24785,0,0,15.4511,20.4518,19.1238,12.9773,5.9218,0.789665,0,0,0.401671,0.313031,0.302807,0.596145,0,0,0,0,0.116887,0.196871,0.90265,1.15345,0,0,0,0,0.436862,0.493872,0.997244,1.3893,0,0,0,0,0.865657,0.934761,1.08573,1.13657,0,0,0,0,0.0583089,0.0602854,0.0389164,0.0778326,0,0,0,0,0.47873,0.719287,0.653057,0.686246,0,0,0,0,0.915237,1.24726,1.04569,1.48811,0,0,0,0,1.41452,1.47858,1.17653,0.284511,0,0,0,0,1.5,1.11111,0.375,0.222222,0,0,0,0,0,0,0.214286,0.15873,0.0535714,0.031746,0,0,0,0,0,0,0.458333,7.0445,6.27126,6.17647,6.05975,5.99403,5.91554,5.82148,5.71695,20.8617,20.756,20.6524,20.5801,20.5099,20.401,20.3044,15.5895,3.02259,2.72699,2.64644,2.52073,2.45875,2.37154,2.29146,2.18149,1.65721,1.54181,1.41375,1.26334,1.15238,1.03869,1.00309,-0.0312656,8.81695,7.68778,7.49312,6.35574,5.79261,4.85432,4.501,3.49847,22.9639,22.0772,21.4023,20.6594,20.0509,19.0829,18.4008,15.0178,5.14973,4.00785,3.94817,2.7846,2.22602,1.21031,0.96987,0.0765599,3.8386,2.84579,2.40359,1.58394,1.37655,0.758867,0.446818,0.154639,2,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.828095,0.75,1.85914,"583-61-9","2,3-DIMETHYLPYRIDINE","2,3-Dimethylpyridine","2,3-Dimethylpyridine","Cc1ccc[n]c1C",0.385,11420,"23-dimethylpyridine","23-dimethylpyridine","23-dimethylpyridine","23-dimethylpyridine","23-dimethylpyridine","23-lutidine","InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H1-2H3","HPYNZHMRTTWQTB-UHFFFAOYSA-N","C7H9N",107.15,"CC1=C(N=CC=C1)C","https://pubchem.ncbi.nlm.nih.gov/compound/11420","Validation"
"Row952",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,4,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,163.005,12.5388,13,9,13,9,1,0,2,48.1057,22.5959,1.73815,3,0.0680414,5.37528,1.63636,1.81712,10,26.2146,18.6667,0.301744,10.3034,0.792569,13.3647,1.02805,13.3441,1.02647,16.088,1.23754,14.2199,1.09384,42,101.21,68,6,150.306,19.6667,357,592.765,291,696.914,8.6536,11.2694,84,2.33333,19.5333,15.1333,62.6667,0,80,7.56667,1.05968,162,481,5.63571,20.8952,243,52.4191,52.2123,64.4596,59.164,58.1498,60.108,64.0041,2.34623,4.49035,4.49377,4.25495,4.36885,4.38877,4.35016,4.57621,1.16881,3.16716,6.56593,32.7298,19.6914,2.18793,6.85337,4.19838,3.87279,2.86037,1.81676,1.3316,0.761486,0.466486,0.322733,0.220028,0.139751,0.0951143,5.94705,3.09553,2.43937,1.46289,0.769711,0.58071,0.660783,0.343948,0.203281,0.11253,0.0592086,0.0414793,6.1867,3.81348,3.35343,2.39967,1.53636,1.0279,1.03184,32.1185,1.97527,41.2348,17.0195,6.86749,2.55972,1.57786,1.95321,67,35,3.88889,0.592593,2.88889,15,33,9,0.585185,0.321501,0.134756,0.0709718,0.666667,2,0.704428,1.53049,2.03748,5.02138,73.3491,421.796,2.72548,3.14932,1.58496,3.43409,2.13846,1.52209,12.5715,0.53084,0.72818,1.70778,1.73815,22.5959,0.469714,1.96229,0.434537,2.44931,31.8411,0.661897,1.25113,0.612328,3.02699,39.3508,0.818007,0.673453,0.756747,3.54659,46.1057,0.958425,0.153846,0.886648,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,2.24583,1.79176,11.9133,11.8628,14.9697,15.0544,13.62,13.3599,13.8692,1.54412,1.57169,-0.0612783,-0.000547767,0.644797,0.78003,0.51893,22.2824,22.1538,30.0006,30.1093,26.5952,25.9398,27.2196,0,0,21,0,0,0,0,0,0,0,0,0,21,0,0,0,0,0,0,0,12,13,13,14,7,1,0,0,0,35.25,52.875,82.6875,50.625,7.59375,0,0,0,78,272.531,3.49399,2.19343,17.382,9.17997,9.56519,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,9,21,46,105,233,528,951,9,18,0,66,0,288,13.5989,21.0582,22.9358,12.7034,9.16981,0.00704285,0,0,10.2031,14.2551,13.9127,7.46837,2.42418,0.123706,0,0,14.1724,20.6599,26.3658,18.62,6.9999,0.874641,0,0,18.2251,26.3461,25.8399,13.8234,6.48405,0.131611,0,0,0.213065,0.252372,0.0999532,-0.128674,3.74373,0,0,0,0.108633,0.418607,0.613059,0.785725,0.157182,0,0,0,0.757704,0.904446,0.903812,0.61131,0.606642,0,0,0,-0.0252246,0.0137477,0.102975,0.168275,4.41012,0,0,0,0.701755,0.982346,1.36782,2.03749,0,0,0,0,0.260478,0.300368,0.192024,0.111864,0,0,0,0,0.900856,0.818115,0.744689,0.513121,0,0,0,0,0.472214,0.708321,1.36337,2.34594,0,0,0,0,2.5,1.33333,0.5625,0.413333,0,0,0,0,0,0,0.3125,0.166667,0.0703125,0.0516667,0,0,0,0,0,0,0.601146,17.0021,17.0001,8.00612,6.30132,6.14751,6.14563,5.84953,5.84792,22.457,22.4547,20.8801,20.728,20.7231,20.43,20.4257,20.279,3.47281,3.2974,3.29422,2.76173,2.61493,2.60477,2.31771,2.3106,2.32712,1.68055,1.53375,1.521,1.23785,1.22561,1.08398,0.646094,17.0927,17.0922,8.78285,8.05613,7.1772,6.91742,4.74064,4.65517,23.4453,23.0532,22.2642,21.8394,21.2924,19.41,19.1596,18.0925,5.21535,4.4203,4.09174,3.44224,3.10842,2.63338,1.1471,0.91289,4.08808,3.33677,2.74134,2.4039,1.74956,1.26605,0.854383,0.289739,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,0.0132006,0.666667,2.72867,"583-78-8","2,5-DICHLOROPHENOL","2,5-Dichlorophenol","2,5-dichlorophenol","Oc1cc(Cl)ccc1Cl",-1.911,66,"25-dichlorophenol","25-dichlorophenol","25-dichlorophenol","25-dichlorophenol","25-bis(chloranyl)phenol","25-dichlorophenol","InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-39H","RANCECPPZPIPNO-UHFFFAOYSA-N","C6H4Cl2O",163,"C1=CC(=C(C=C1Cl)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/66","Validation"
"Row953",0,0,0,0,0,0,0,0,0,0,0,2,0,7,0.777778,2,0,11,14,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142.2,5.92502,24,10,23,9,0,0,0,110.039,30.7361,1.28067,4,0.117851,4.27667,1.34831,1.53367,9,31.9246,24.8,0.322031,14.3537,0.59807,23.1451,0.964379,23.4008,0.975034,29.712,1.238,15.032,0.626331,44,128,78,5,202,22,450,806,325,859,9.96969,60.8605,124,2.75556,21.7,16.0333,124,-11.3479,136,8.01667,2.49923,124,272,16.0333,45,124,101.875,101.913,121.217,101.417,99.9783,100,174.566,3.68424,3.18988,3.18949,2.97555,3.19454,3.20907,3.20886,3.65885,1.99306,3.83669,11.524,17.912,26.0833,2.60833,8.36181,4.32719,4.98608,2.07242,1.20163,0.707107,0.836181,0.480798,0.383545,0.230269,0.150204,0.117851,7.0236,3.21593,3.28222,0.747346,0.365209,0.261346,0.70236,0.357325,0.252479,0.0830384,0.0456511,0.0435577,8.36181,4.32719,4.98608,2.07242,1.20163,0.707107,1.07198,27.3023,1.90699,42.8253,18.4644,9.37662,2.97564,4.94502,2.79014,72,43,4.3,0.7,4.24,18,68,12,0.606429,0.247041,0.0879379,0.0470769,0.666667,2,0.664386,1.48548,2.27687,5.32152,102.459,659.868,2.44644,3.29651,1.57095,3.42991,2.23524,1.59694,26.9039,0.858297,1.22272,2.64519,1.28067,30.7361,0.27932,3.30429,0.275778,1.94734,46.7361,0.424723,2.63762,0.419337,2.51103,60.2647,0.547666,2.07393,0.54072,2.83333,68,0.617962,1.75163,0.610125,2.91667,70,0.636138,1.6683,0.62807,2.91667,70,0.636138,1.6683,0.62807,2.20472,0.00000000000000466294,21.1455,21.1529,24.9385,35.5383,21.0562,20.7757,20.7799,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,41.791,41.8073,50.1138,73.9384,41.5949,40.9792,40.9884,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,9,8,6,0,0,0,0,0,15,12,9,0,0,0,0,0,55,74,1.34545,0.214234,18.0977,10.4385,10.4385,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,22,44,105,215,506,911,10,18,0,70,0,300,11.171,16.701,14.0161,11.1017,8.18099,2.76942,0.316928,0,13.0685,17.6172,19.6848,16.9063,13.1867,11.6067,5.56678,0,23.2955,40.4298,48.9809,59.5833,30.8837,30.8623,39.3589,0,14.965,19.4298,21.1192,17.9927,14.363,12.9476,5.92248,0,0.7656,0.548059,0.386205,0.553934,0.934039,0,0,0,0.0019718,0.706977,0.120283,0.122547,1.85791,0,0,0,0.335651,0.736357,0.278549,0.403027,1.82558,0,0,0,0.769304,1.04204,0.955381,0.959918,1.09923,0,0,0,0.157923,0.0607512,0.0949957,0.0869501,0.00810164,0,0,0,0.648784,0.630125,1.12074,1.45321,0.069558,0,0,0,1.27917,0.74697,1.43045,2.12347,0.141951,0,0,0,0.87736,0.817944,1.4345,0.909494,0.245431,0,0,0,4.5,1.33333,0.75,0.48,0,0,0,0,0,0,0.5,0.148148,0.0833333,0.0533333,0,0,0,0,0,0,0.784815,8.02878,8.00303,6.25593,6.18866,5.99918,5.999,5.999,5.97667,20.8386,20.7717,20.5864,20.5787,20.5785,20.5785,20.3908,20.3237,3.51554,3.4672,2.72339,2.65545,2.46917,2.469,2.469,2.42541,1.26343,1.19621,1.063,1.063,1.01217,0.893133,0.626133,0.412086,9.24975,8.4529,7.77853,7.2747,6,6,6,5.25166,22.6409,22.3766,20.9347,20.5795,20.5795,20.5795,18.9573,18.6442,5.17685,4.51958,4.00908,3.23918,2.47,2.47,2.47,1.50336,3.58809,3.02802,2.32932,1.31579,1.17005,1.064,1.064,0.83365,4,0,0,1,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,3,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.768202,0,1.95261,"585-07-9","T-BUTYL METHACRYLATE","tert-Butyl methacrylate","tert-butyl 2-methylprop-2-enoate","CC(=C)C(=O)OC(C)(C)C",-2.153,11448,"tert-butyl 2-methylprop-2-enoate","2-methyl-2-propenoic acid tert-butyl ester","<I>tert</I>-butyl 2-methylprop-2-enoate","tert-butyl 2-methylprop-2-enoate","tert-butyl 2-methylprop-2-enoate","2-methylacrylic acid tert-butyl ester","InChI=1S/C8H14O2/c1-6(2)7(9)10-8(34)5/h1H22-5H3","SJMYWORNLPSJQO-UHFFFAOYSA-N","C8H14O2",142.2,"CC(=C)C(=O)OC(C)(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/11448","Validation"
"Row954",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",-2.699,11456,"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","Validation"
"Row955",0,0,0,0,1,0,0,0,0,0,0,8,1,5,0.384615,2,6,18,4,0,0,0,0,6,2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184.11,10.83,17,13,17,13,1,0,0,69.4869,32.3675,1.90397,5,0.0226805,7.5725,1.59184,1.79051,17,46.6769,36.9231,0.272869,12.4968,0.735106,18.5176,1.08927,19.2065,1.12979,22.808,1.34165,11.9812,0.704777,62,254,112,8,393,32,953,2398,815,5392,12.8526,64.2573,240,3.07692,34.2333,24.2238,198.333,0,286.5,12.1119,1.85629,390,1322,12.9587,52.2762,611,164.339,164.402,202.994,162.417,161.684,159.271,293.527,2.5224,3.47861,3.47805,3.15983,3.49436,3.50282,3.52165,4.02529,2.1275,3.23874,28.0833,18.73,47.6667,3.66667,10.0081,6.00291,5.82047,3.90135,2.79986,2.45132,0.769852,0.461762,0.32336,0.195068,0.121733,0.0875472,6.20668,3.06239,2.16093,1.26807,0.758351,0.452306,0.477437,0.235568,0.120052,0.0634035,0.0329718,0.0161538,10.0081,6.00291,5.82047,3.90135,2.79986,2.45132,0.706705,40.3922,2.3392,73.0294,25.8411,9.41298,3.36864,2.13078,2.43915,123,65,5,0.615385,6.52071,28,116,18,0.590476,0.318476,0.150617,0.0970255,0.5,2,0.569298,1.57662,2.47805,6.11444,193.288,1467.47,2.62352,3.6741,1.92202,4.26735,2.44338,1.78255,22.7259,0.471361,0.678188,1.46097,1.90397,32.3675,0.465807,2.18349,0.426953,2.66013,45.2222,0.650802,1.42733,0.596518,2.98423,50.732,0.730094,1.10323,0.669196,3.14629,53.4869,0.769741,0.941176,0.705535,3.14629,53.4869,0.769741,0.941176,0.705535,3.14629,53.4869,0.769741,0.941176,0.705535,2.32685,1.79176,26.0714,26.0821,32.7583,48.9681,25.7475,25.6163,25.2145,1.53571,1.53129,-0.785654,-7.48834,1.61597,1.74463,1.79991,50.6071,50.633,66.3022,105.425,49.879,49.4879,48.629,0,0,35.4952,0,0,0,0,0,0,0,0,0,35.4952,0,0,0,0,0,0,0,18,20,23,28,21,16,4,0,0,51.75,84.375,143.438,141.75,151.875,45.5625,0,0,156,682.25,4.3734,5.93372,25.091,13.1507,13.4055,4,28,0,0,0,0,0,0,44,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,31,69,163,373,875,1537,13,26,0,98,0,434,16.2412,22.7929,22.2714,20.1363,19.226,7.99866,0,0,11.7045,16.8046,17.5628,13.9956,8.73959,4.17872,0,0,20.5358,29.6209,36.2925,39.2402,26.7819,19.2043,0,0,17.133,23.3553,22.8275,15.5062,8.21037,2.78053,0,0,0.527622,-0.00631476,-0.36173,-0.315496,0.0446628,0.123616,0,0,-0.18531,0.79802,0.232751,0.234694,0.656699,0.261179,0,0,0.73655,0.885974,0.308061,0.130169,-0.0583699,0.00366258,0,0,0.522554,0.593842,0.531139,0.634507,1.40647,1.89219,0,0,0.183445,0.240622,0.35917,0.50747,0.201896,0,0,0,0.366319,0.576396,1.24092,0.635413,0.967862,0,0,0,1.1804,0.375317,1.06755,0.784017,0.846813,0,0,0,0.935005,1.37504,1.7916,1.64391,0.739787,0.0448415,0,0,4,1.55556,0.9375,0.973333,0.472222,0,0,0,0,0,0.333333,0.12963,0.078125,0.0811111,0.0393519,0,0,0,0,0,0.661551,8.05696,8.05201,8.00606,7.99928,7.999,6.95808,6.95621,6.29644,20.8836,20.7285,20.7285,20.4305,20.4305,20.2816,15.6576,15.6543,3.55559,3.54985,3.47267,3.45931,3.459,2.87934,2.86444,2.74241,1.0907,0.689886,0.686342,0.646064,0.530155,0.528482,-0.100152,-0.100342,9.49744,9.43079,8.76371,8.0709,8,8,7.33267,6.96141,23.0965,21.8923,21.8814,19.498,19.4704,18.3372,16.7657,16.7138,5.41544,5.16159,4.79294,4.07645,3.66018,3.46,3.46,3.07423,3.99319,2.93769,2.88504,1.93736,1.86759,1.86523,1.71932,0.999787,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.16993,0.105294,0.461538,-0.405507,"586-11-8","3,5-DINITROPHENOL","Phenol, 3,5-dinitro-","3,5-DINITROPHENOL","[O-][N+](=O)c1cc(O)cc(c1)[N+]([O-])=O",-1.663,11459,"35-dinitrophenol","35-dinitrophenol","35-dinitrophenol","35-dinitrophenol","35-dinitrophenol","35-dinitrophenol","InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-39H","UEMBNLWZFIWQFL-UHFFFAOYSA-N","C6H4N2O5",184.11,"C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/11459","Validation"
"Row960",0,0,0,0,0,0,0,0,0,0,0,0,0,6,1,0,0,6,14,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,102.179,4.86565,21,7,20,6,0,0,0,92.2387,23.4259,1.11552,1,0.204124,3.17805,1.44828,1.57461,5,18.4473,14.2857,0.409635,11.6389,0.554232,19.851,0.945285,19.9595,0.950453,25.688,1.22324,11.703,0.557286,24,48,24,1,48,15,182,282,122,250,6.94616,9.21954,50,2.38095,11.6167,9.2,50,-6.69468,49.5,4.6,2.19508,50,99,9.2,21,50,48.625,48.629,50.6513,48.577,48.4263,48.4286,55.9473,2.83182,2.86968,2.86958,2.81588,2.87085,2.8745,2.87445,2.9672,1.15773,2.36778,5.31204,36.6574,15.8333,2.2619,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,0.814096,0.551343,0.383683,0.29568,0.232308,0.204124,5.14588,2.91718,2.0257,1.31882,0.424511,0.0912871,0.735126,0.486197,0.337617,0.263764,0.141504,0.0912871,5.69867,3.30806,2.3021,1.4784,0.696923,0.204124,1.45859,20.5555,1.72321,21.1945,12.8966,6.96104,4.12879,3.8001,4.10581,45,28,4,0.571429,2.61224,10,30,9,0.5,0.267177,0.0950448,0.0219156,0.666667,2,0.802101,1.55666,2.13593,4.21617,44.8546,210.809,2.80735,2.77331,1.44882,2.68872,2.20511,1.28857,14.7417,0.825971,1.15881,2.45966,1.11552,23.4259,0.253971,3.2768,0.258107,1.77991,37.3781,0.405232,2.61241,0.411832,3.17757,66.7289,0.723437,1.21475,0.73522,3.65376,76.7289,0.831852,0.738561,0.8454,3.65376,76.7289,0.831852,0.738561,0.8454,3.65376,76.7289,0.831852,0.738561,0.8454,1.96962,0.000000000000000666134,14.4199,14.4212,15.0759,16.8405,14.4045,14.3563,14.3571,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,28.5898,28.5931,30.2702,34.7623,28.5504,28.4266,28.4284,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,5,3,1,0,0,0,0,0,5,3,1,0,0,0,0,0,28,28,1,0,12.6654,7.51655,7.51655,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,23,46,89,178,361,7,12,0,36,0,126,7.53481,8.29743,7.53571,5.70021,2.66154,0.496754,0.0211285,0,10.5386,14.3653,15.3059,12.9123,7.65023,2.46671,0.371119,0,19.8688,35.5972,45.214,44.8681,37.2384,14.4865,2.62392,0,10.5666,14.517,15.5587,13.12,7.7174,2.48969,0.394832,0,0.997767,0.997767,0.964868,0.504288,0.175302,0,0,0,0.705719,0.84561,1.11911,0.930608,0.91164,0,0,0,0.830119,0.930816,1.11087,0.767937,0.574666,0,0,0,0.90329,0.935123,0.983606,1.1377,1.28546,0,0,0,0.0396036,0.0396036,0.0534208,0.0690284,0.0589669,0,0,0,0.226281,0.226281,0.0702012,0.536259,1.04357,0,0,0,0.361386,0.361386,0.129253,0.374472,0.730825,0,0,0,0.199547,0.199547,0.239456,0.798187,1.19728,0,0,0,1.5,0.666667,0.25,0.08,0,0,0,0,0,0,0.25,0.111111,0.0416667,0.0133333,0,0,0,0,0,0,0.416111,8.00606,6.20158,6.10181,6.05488,5.94096,5.89355,5.80115,0,20.7816,20.6831,20.6363,20.5223,20.4748,20.381,14.7081,0,3.47223,2.67116,2.57044,2.52329,2.40969,2.36225,2.27093,0,1.2672,1.17327,1.12608,1.01443,0.965487,0.867305,0.634236,0,8.50571,7.8622,6.87064,6.39284,5.41372,4.90243,4.05246,0,22.5187,21.619,21.1268,20.0993,19.6242,18.6593,14.5398,0,4.50686,4.08393,3.25969,2.74395,1.85152,1.31822,0.515828,0,3.02541,2.27904,1.71573,0.935204,0.9197,0.339387,0.327071,0,2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,2,2,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.0680912,0,1.58711,"589-35-5","3-Methyl-1-pentanol","3-Methyl-1-pentanol","C6H14O","CCC(C)CCO",-1.376,11508,"3-methylpentan-1-ol","3-methyl-1-pentanol","3-methylpentan-1-ol","3-methylpentan-1-ol","3-methylpentan-1-ol","3-methylpentan-1-ol","InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H3-5H21-2H3","IWTBVKIGCDZRPL-UHFFFAOYSA-N","C6H14O",102.17,"CCC(C)CCO","https://pubchem.ncbi.nlm.nih.gov/compound/11508","Validation"
"Row963",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,4,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,282.908,23.5756,12,8,12,8,1,0,2,43.0195,19.5098,1.62581,2,0.0833333,4.96981,1.71429,1.86121,7,21.8258,15.5,0.327327,10.2756,0.8563,11.5765,0.964706,11.6397,0.969973,14.336,1.19467,17.1654,1.43045,36,68.0914,52,5,82.1734,15.15,272,356.388,222,320.942,7.66272,6.48074,62,2.21429,16.0333,12.7667,44.6667,0,57.5,6.38333,1.14039,122,349,4.22381,15.9333,182,34.8501,34.5923,44.5538,44.8309,44.846,46.2836,36.5726,2.19238,4.72864,4.73413,4.49516,4.48736,4.48664,4.44483,4.69099,0.525805,0.287165,2.28956,20.5085,13.423,1.67788,5.98313,3.78769,3.36504,2.30453,1.42675,1.30474,0.747891,0.473462,0.336504,0.230453,0.142675,0.108728,7.80883,4.07108,3.59774,2.05137,1.05347,1.42955,0.976103,0.508885,0.359774,0.205137,0.105347,0.119129,4.88313,3.15261,2.4669,1.66945,1.06008,0.778799,1.52665,44.6655,1.92449,33.3725,14,6.54722,2.82283,2.06284,2.31021,58,30,3.75,0.75,2.25,14,12,6,0.566667,0.288462,0.12194,0.0797246,0.666667,2,0.75,1.5,1.99054,4.64946,55.7352,288.266,0.811278,2.98085,1.5,3.31128,2.11673,1.41609,12.0231,0.596761,0.82341,1.84795,1.62581,19.5098,0.45351,1.95915,0.41614,2.08496,25.0195,0.581586,1.5,0.533663,2.4183,29.0195,0.674567,1.16667,0.618982,2.58496,31.0195,0.721057,1,0.661642,2.58496,31.0195,0.721057,1,0.661642,2.75163,33.0196,0.767548,0.833333,0.704302,2.17009,1.79176,8.77877,8.7077,11.5721,9.2617,11.6543,11.6597,12.0871,1.71536,1.75503,0.222495,1.45037,0.179867,0.177541,-0.0436305,17.1998,17.1913,22.9216,17.5183,23.1288,23.1419,24.2178,0,0,18.8,0,0,0,0,0,0,0,0,0,18.8,0,0,0,0,0,0,0,10,10,10,12,4,0,0,0,0,29.25,43.875,72.5625,30.375,0,0,0,0,62,214.563,3.46069,1.72021,15.5328,8.18817,8.59814,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,8,18,38,84,180,394,730,8,16,0,56,0,232,23.5536,41.1073,41.0113,20.4577,70.3007,0,0,0,10.2756,14.5512,13.8166,6.54097,2.2836,0,0,0,11.9514,17.9028,20.7868,11.8354,2.96222,0,0,0,22.2957,34.4689,35.4182,18.1837,14.6749,0,0,0,-0.03636,-0.0635533,-0.0946312,-0.172326,2.65406,0,0,0,0.498728,0.490811,0.696295,0.000991675,0.00734572,0,0,0,0.543199,0.886472,1.09229,0.383291,1.44402,0,0,0,-0.0778957,-0.146198,-0.236709,-0.507111,3.19719,0,0,0,0.840934,1.31788,1.88247,3.36298,0.834251,0,0,0,0.362657,0.192542,0.0508143,0.665767,0.269041,0,0,0,0.681314,0.968776,0.614015,0.0304273,0.0534309,0,0,0,0.743656,1.18985,1.69979,2.97463,1.81371,0,0,0,2,0.888889,0.25,0.302222,0,0,0,0,0,0,0.285714,0.126984,0.0357143,0.0431746,0,0,0,0,0,0,0.491587,53.0003,35.0004,6.30288,6.148,6.14778,5.85,5.84978,5.70089,32.516,26.5238,20.8819,20.7275,20.7265,20.4295,20.4285,20.28,2.98923,2.77402,2.63436,2.618,2.48799,2.32,2.29428,2.16212,5.41801,3.02054,1.68279,1.53,1.52633,1.232,1.22882,1.0815,53.0213,35.0346,8.43954,7.22474,7.20552,4.77526,4.75728,3.54179,32.6,26.7001,22.9682,21.8042,21.7056,19.3548,19.2829,18.098,5.07514,4.1893,3.69474,2.98838,2.32746,1.24526,0.865609,0.105885,5.69712,4.03196,3.21944,2.60674,2.16118,1.13595,0.157255,0.0177531,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.709796,0.75,3.94817,"589-87-7","4-BROMOIODOBENZENE","Benzene, 1-bromo-4-iodo-","1-Bromo-4-iodobenzene","Brc1ccc(I)cc1",-4.452,11522,"1-bromo-4-iodo-benzene","1-bromo-4-iodobenzene","1-bromo-4-iodobenzene","1-bromo-4-iodobenzene","1-bromanyl-4-iodanyl-benzene","1-bromo-4-iodo-benzene","InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H","UCCUXODGPMAHRL-UHFFFAOYSA-N","C6H4BrI",282.9,"C1=CC(=CC=C1Br)I","https://pubchem.ncbi.nlm.nih.gov/compound/11522","Validation"
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"Row994",0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,7,16,0,0,0,0,7,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.206,4.84191,24,8,23,7,0,0,0,110.039,26.3876,1.09948,3,0.19245,3.29584,1.33333,1.5098,8,22.1388,16.25,0.337873,13.3423,0.55593,22.6314,0.942974,22.753,0.948043,29.304,1.221,13.4286,0.559524,32,56,44,3,76,17,236,328,155,263,7.70537,22.7376,65,2.32143,15.1667,11.7333,65,-7.53895,61,5.86667,1.86603,65,122,11.7333,28,65,63.375,63.3797,65.7697,63.3183,63.1402,63.1429,72.0286,3.46423,3.24023,3.2401,3.16614,3.24184,3.24687,3.24679,3.37453,1.46296,3.2037,6.66667,31.1265,18,2.25,6.73205,3.55342,3.34715,2.10313,0.7698,0,0.841506,0.507631,0.371906,0.262892,0.19245,0,6.17926,3.23427,2.97863,1.36609,0.7698,0,0.772408,0.462038,0.330958,0.170761,0.19245,0,6.73205,3.55342,3.34715,2.10313,0.7698,0,1.38611,21.8979,1.69952,29.1202,11.2451,7.96104,3.08036,2.78149,3.06536,43,27,3.375,0.625,2.9375,11,42,8,0.588095,0.30989,0.0769231,0,1,2,0.75,1.40564,1.94375,4.66792,54.4251,303.415,1.75,2.97164,0.954434,2.78845,1.99586,1.43097,18.2093,0.963841,1.28678,3.26482,1.09948,26.3876,0.239802,3.48548,0.243057,1.6117,38.6809,0.351519,2.97326,0.35629,2.29248,55.0195,0.5,2.29248,0.506787,2.17769,52.2647,0.474964,2.40727,0.481411,2.29248,55.0195,0.5,2.29248,0.506787,2.29248,55.0195,0.5,2.29248,0.506787,2.13578,0.00000000000000377476,16.405,16.4061,17.0044,18.7044,16.3912,16.3482,16.3488,0.25,0.249272,-0.118421,-1.08133,0.258721,0.286127,0.285714,32.5599,32.5629,34.1272,38.4902,32.5237,32.4102,32.4119,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,8,4,0,0,0,0,0,0,8,4,0,0,0,0,0,0,36,36,1,0,14.3351,8.54694,8.54694,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,16,33,72,151,328,615,8,14,0,50,0,206,8.70265,11.6227,12.3429,7.25229,2.18315,0.253543,0,0,12.242,17.5516,20.4726,18.1336,11.4102,4.45342,0,0,22.7392,41.2471,55.2701,67.2884,43.4367,31.4871,0,0,12.2922,17.6723,20.5322,18.3156,11.8654,4.73799,0,0,1.00044,0.923268,0.653148,1.13936,0,0,0,0,0.437493,0.737989,0.717143,1.74773,0,0,0,0,0.660543,0.853998,0.702541,1.6125,0,0,0,0,0.847901,0.938874,1.08555,1.08618,0,0,0,0,0.0688175,0.0802081,0.060038,0,0,0,0,0,0.303583,0.24544,0.759136,0,0,0,0,0,0.633371,0.498213,0.88616,0,0,0,0,0,0.170437,0.265124,0.59653,0,0,0,0,0,2.5,1.33333,0.5,0,0,0,0,0,0,0,0.357143,0.190476,0.0714286,0,0,0,0,0,0,0,0.619048,8.00608,6.21202,6.15315,5.999,5.999,5.99613,5.84485,5.78977,20.7936,20.7326,20.58,20.5785,20.5785,20.4244,20.371,14.7081,3.47239,2.68006,2.62315,2.469,2.469,2.46288,2.31485,2.25868,1.28261,1.21715,1.07884,1.063,1.063,0.908851,0.866319,0.632229,8.6364,7.65222,7.41421,6,6,5.77781,4.58579,3.93356,22.6124,21.9937,20.6633,20.5795,20.5795,19.1653,18.6383,14.5346,4.72417,3.88421,3.65425,2.47,2.47,2.11152,1.05579,0.380058,3.17685,2.47821,1.57472,1.10508,1.064,1.064,0.350214,0.209514,4,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,4,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.141399,0,1.94034,"600-36-2","2,4-DIMETHYL-3-PENTANOL","2,4-Dimethyl-3-pentanol","2,4-dimethylpentan-3-ol","CC(C)C(O)C(C)C",-1.22,11752,"24-dimethylpentan-3-ol","24-dimethyl-3-pentanol","24-dimethylpentan-3-ol","24-dimethylpentan-3-ol","24-dimethylpentan-3-ol","24-dimethylpentan-3-ol","InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H1-4H3","BAYAKMPRFGNNFW-UHFFFAOYSA-N","C7H16O",116.2,"CC(C)C(C(C)C)O","https://pubchem.ncbi.nlm.nih.gov/compound/11752","Validation"
"Row1003",0,0,0,0,1,0,0,0,0,0,0,9,1,6,0.4,3,6,21,4,0,0,0,0,7,2,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,212.12,11.1642,19,15,19,15,1,0,0,80.7106,35.5494,1.87102,6,0.0130946,8.67111,1.57895,1.7826,22,57.5012,47.2,0.258725,14.2116,0.747979,20.8431,1.09701,21.6356,1.13872,25.616,1.34821,13.7124,0.721706,72,306,136,9,473,37,1383,3543,1197,8201,14.7683,166.457,354,3.37143,42.7381,29.1905,295,0,457.5,14.5952,1.75051,552,1968,16.823,73.1175,879,249.357,249.436,297.522,247.014,245.978,243.105,414.995,2.65019,3.19702,3.19654,2.92096,3.20996,3.21835,3.23311,3.70744,3.1395,3.55633,35.6291,56.8892,56.3333,3.75556,11.5854,6.93043,6.63289,4.65107,3.4626,2.71025,0.772361,0.462029,0.315852,0.186043,0.1194,0.0797134,7.11493,3.52249,2.46143,1.57325,0.932439,0.549173,0.474329,0.234833,0.117211,0.0629299,0.0321531,0.0161521,11.5854,6.93043,6.63289,4.65107,3.4626,2.71025,0.704499,46.5347,2.49142,91.6004,29.4839,11.0769,4.02216,2.26843,2.97021,159,84,5.6,0.96,8.74667,33,213,28,0.59254,0.333345,0.162582,0.0939745,0.75,2,0.520919,1.9899,2.65718,6.53699,279.004,2314.1,3.10689,3.87699,1.92193,4.59416,2.566,1.87184,28.7576,0.467528,0.677099,1.45243,1.87102,35.5494,0.440455,2.37691,0.402902,2.61006,49.5912,0.614432,1.63786,0.562047,3.28137,62.3461,0.772465,0.966554,0.706605,3.82687,72.7106,0.90088,0.421053,0.824073,4.0374,76.7106,0.95044,0.210526,0.869407,4.0374,76.7106,0.95044,0.210526,0.869407,2.37533,1.79176,34.4645,34.4762,41.6798,59.9215,34.1248,33.9631,33.5533,1.78571,1.78057,-0.904075,-9.26878,1.87469,2.03076,2.08562,67.1433,67.1719,84.2636,129.112,66.375,65.8955,65.021,0,0,40.8095,0,0,0,0,0,0,0,0,0,40.8095,0,0,0,0,0,0,0,21,25,29,34,31,25,8,4,0,62.25,102.375,170.438,202.5,235.406,91.125,68.3438,0,207,1005.94,4.8596,9.0084,28.9522,15.1398,15.3663,4,40,0,0,0,0,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,36,82,196,459,1095,1898,15,30,0,114,0,516,18.5733,26.5672,27.899,28.1319,23.741,13.4132,7.19519,0.223574,13.4193,19.3155,21.356,19.3114,12.753,6.16169,2.31034,0.502816,22.9366,33.5832,40.7356,47.8349,40.406,21.8989,8.95847,2.62014,19.3816,26.7502,28.0666,21.4318,11.9759,5.01162,1.46715,0.38324,0.502004,0.0808323,-0.327971,-0.259366,-0.103536,0.105582,0.153746,0,0.0267774,0.0747011,0.467046,0.618166,0.263196,0.145295,0.775768,0,0.808241,0.639787,0.474018,0.149137,-0.00179885,-0.0122075,-0.0488139,0,0.443555,0.520101,0.442912,0.609692,1.08574,1.3738,2.14724,0,0.228522,0.279122,0.38124,0.496235,0.373982,0.279295,0.0249713,0,0.290859,0.668628,1.24336,1.11141,0.566381,0.200873,0.382666,0,0.895591,1.07263,0.88702,0.58502,0.755466,0.497891,1.0311,0,0.941559,1.22908,1.75499,1.52666,1.07278,0.57157,0.0452787,0,4,2.22222,1.3125,1.13333,0.708333,0.163265,0,0,0,0,0.285714,0.15873,0.09375,0.0809524,0.0505952,0.0116618,0,0,0,0,0.681404,8.05724,8.05201,8.02828,7.99946,7.999,7.999,6.95809,6.95621,20.89,20.7487,20.728,20.5863,20.43,20.4117,20.2754,15.6576,3.55587,3.54985,3.51488,3.45949,3.459,3.459,2.88003,2.86454,0.689888,0.686342,0.650946,0.53016,0.528482,0.411827,-0.100153,-0.100342,9.50192,9.43329,9.12447,8.37271,8,8,8,7.36982,23.1628,22.1521,21.8478,20.9419,19.4355,19.2981,18.2242,16.7652,5.44259,5.17683,4.97975,4.526,3.67854,3.64372,3.46,3.46,4.04806,3.23079,2.81455,2.47327,1.93118,1.874,1.80195,1.72362,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,2,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.39232,0.0677663,0.4,-0.0711299,"610-30-0","2,4-DINITROBENZOIC ACID","Benzoic acid, 2,4-dinitro-","2,4-Dinitrobenzoic acid","[O-][N+](=O)c1cc(ccc1C(O)=O)[N+]([O-])=O",-1.067,11880,"24-dinitrobenzoic acid","24-dinitrobenzoic acid","24-dinitrobenzoic acid","24-dinitrobenzoic acid","24-dinitrobenzoic acid","24-dinitrobenzoic acid","InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H(H1011)","ZIIGSRYPZWDGBT-UHFFFAOYSA-N","C7H4N2O6",212.12,"C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/11880","Validation"
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"Row1065",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,12,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.162,5.8081,20,8,19,7,0,0,0,86.4386,25.9092,1.29546,2,0.166667,3.58352,1.41176,1.56508,6,22.8401,17.75,0.37712,11.6502,0.582512,19.3961,0.969804,19.5951,0.979757,24.88,1.244,11.7086,0.585432,30,104,38,2,140,18,258,492,179,478,8.00916,17,71,2.53571,14.65,11.3,71,-8.23486,73.5,5.65,2.33992,71,147,11.3,28,71,59.125,59.1494,71.4671,58.8328,57.9147,57.9286,105.822,3.09883,3.17817,3.17765,2.89431,3.18434,3.20359,3.2033,3.80347,1.79167,3.4,9.32083,85.6819,21,2.625,6.56891,3.6639,3.14297,1.5707,0.971404,0.333333,0.821114,0.523415,0.392871,0.261783,0.194281,0.166667,5.60095,2.85931,1.89217,0.655823,0.346225,0.166667,0.700119,0.408473,0.236521,0.109304,0.069245,0.0833333,6.56891,3.6639,3.14297,1.5707,0.971404,0.333333,1.22542,23.3773,1.79827,27.5518,17.2451,7.63636,3.61539,4.63636,3.45105,54,33,4.125,0.65625,3.25,13,38,10,0.539583,0.24681,0.100813,0.0294118,0.666667,2,0.75,1.56128,2.20839,4.63216,61.835,328.883,2.5,2.96995,1.81128,3.01163,2.22641,1.41263,18.4503,0.820242,1.16594,2.4512,1.29546,25.9092,0.299742,3.02647,0.299742,1.93321,38.6641,0.447302,2.38872,0.447302,2.69546,53.9092,0.623671,1.62647,0.623671,2.83321,56.6641,0.655542,1.48872,0.655542,3.10869,62.1739,0.719284,1.21323,0.719284,3.10869,62.1739,0.719284,1.21323,0.719284,2.04208,0.000000000000000999201,15.4889,15.4948,18.5125,27.0476,15.4177,15.1944,15.1977,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,30.4778,30.4911,37.2619,56.9571,30.318,29.8165,29.824,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,6,5,2,0,0,0,0,0,8,7,2,0,0,0,0,0,36,43,1.19444,0.0789283,14.4966,8.47912,8.47912,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,15,29,62,121,258,500,8,14,0,46,0,170,9.00318,11.5435,9.03772,7.26527,3.85971,1.1127,0.126771,0,10.365,13.1344,12.6601,10.4683,8.67993,6.07622,2.22671,0,19.4251,34.6503,40.151,31.2609,24.7028,24.3423,15.7435,0,10.6484,13.3731,12.8522,10.2713,8.28322,6.32754,2.36899,0,0.611689,0.532608,0.624412,0.446328,0.986844,0,0,0,0.4385,0.415665,0.205256,0.868157,2.22483,0,0,0,0.613428,0.444716,0.402208,0.901285,2.02598,0,0,0,0.846446,1.04139,0.934681,1.0457,1.0938,0,0,0,0.117736,0.0380688,0.0763779,0.0243932,0,0,0,0,0.344936,0.940874,1.17392,0.961893,0,0,0,0,0.574769,1.03433,1.59396,1.12966,0,0,0,0,1.39967,0.819631,1.09605,0.878905,0,0,0,0,2.5,0.666667,0.5,0.16,0,0,0,0,0,0,0.357143,0.0952382,0.0714286,0.0228571,0,0,0,0,0,0,0.546667,8.02876,8.00302,6.15349,6.14302,5.999,5.98458,5.84638,5.84175,20.7382,20.7291,20.5835,20.5785,20.4334,20.4253,14.708,14.7014,3.51545,3.4671,2.62033,2.60775,2.469,2.44115,2.31333,2.3059,1.46629,1.22851,1.15832,1.063,0.94531,0.924924,0.627769,0.411881,9.21055,8.37122,7.1906,7,6,5.50205,4.51006,4.21554,22.1538,22.0288,20.8165,20.5795,19.3313,19.2181,14.6067,14.1626,5.0805,4.2644,3.468,3.14456,2.47,1.8308,0.948437,0.533299,3.24252,2.63605,1.80746,1.21455,1.064,0.726182,0.581058,0.145397,3,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,2,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.709796,0,1.37332,"637-78-5","ISOPROPYL PROPIONATE","Propanoic acid, 1-methylethyl ester","propan-2-yl propanoate","CCC(=O)OC(C)C",-1.29,12508,"isopropyl propanoate","propanoic acid propan-2-yl ester","propan-2-yl propanoate","propan-2-yl propanoate","propan-2-yl propanoate","propionic acid isopropyl ester","InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H4H21-3H3","IJMWOMHMDSDKGK-UHFFFAOYSA-N","C6H12O2",116.16,"CCC(=O)OC(C)C","https://pubchem.ncbi.nlm.nih.gov/compound/12508","Validation"
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"Row1636",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,5,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,123.113,8.79376,14,9,14,9,1,0,0,53.303,24.1836,1.7274,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,9.94616,0.71044,14.2039,1.01457,14.6032,1.04309,17.856,1.27543,10.6635,0.761681,40,138,58,5,189,20.5,375,817,315,1387,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,59.4643,59.4814,70.295,58.8996,58.7603,58.0165,95.8132,2.22836,4.29882,4.29831,4.01091,4.31392,4.32024,4.33916,4.78804,1.78759,3.03426,10.5048,48.3148,27,3,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,4.65046,2.46405,1.56221,0.944839,0.536909,0.305022,0.516718,0.273783,0.142019,0.0787366,0.0447424,0.0254185,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.82135,27.7259,2.04791,39.8639,14.9197,5.92054,2.3765,1.33925,1.56335,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.7274,24.1836,0.4537,2.07996,0.414251,2.00598,28.0837,0.526869,1.80138,0.481058,2.35275,32.9384,0.617948,1.45461,0.564218,2.89629,40.5481,0.76071,0.911063,0.694567,3.09307,43.303,0.812393,0.714286,0.741756,3.09307,43.303,0.812393,0.714286,0.741756,2.19399,1.79176,13.5196,13.5238,16.1924,22.8844,13.3854,13.3496,13.1747,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,26.3964,26.4065,32.7184,48.9724,26.0921,25.9699,25.5924,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.6924,13.6099,11.7235,7.58495,3.22318,0.223574,0,0,9.60014,12.9736,11.9203,7.40939,2.94923,0.502816,0,0,15.1857,22.4886,26.0453,22.4232,10.9006,2.62014,0,0,14.7585,18.9911,16.2611,8.35294,2.75301,0.38324,0,0,0.687967,0.237363,-0.186271,-0.672227,-0.462825,0,0,0,0.750214,0.661654,0.720684,0.588933,0.670339,0,0,0,0.947801,0.794309,0.504262,0.0350006,0.0117434,0,0,0,0.825796,0.854568,0.932123,1.1219,1.18758,0,0,0,0.0436644,0.0918387,0.12136,0.207209,0.252019,0,0,0,0.104413,0.307595,0.826436,1.19859,1.23082,0,0,0,0.321668,0.447868,0.538212,0.525708,0.440717,0,0,0,0.670229,1.11862,1.7135,2.18509,1.60735,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,8.05442,7.99917,6.95715,6.30042,6.148,6.14406,5.85,5.84709,20.8829,20.7281,20.7275,20.4302,20.4295,20.2808,15.6559,14.7094,3.55266,3.45918,2.87278,2.75897,2.618,2.6056,2.32,2.3142,1.53222,1.53,1.23482,1.232,1.08461,0.688084,0.529333,-0.100246,9.46309,8.42212,8,7.29815,7.22474,5.77165,4.77526,4.56189,23.0538,21.8616,21.8042,19.4561,19.3548,18.2069,16.7383,14.7102,5.30627,4.74643,3.69474,3.6702,3.46,1.73818,1.24526,0.882083,3.89506,2.82647,2.60674,1.89637,1.7969,0.956409,0.596142,0.191267,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,-0.636162,0.666667,0.984987,"98-95-3","NITROBENZENE","Nitrobenzene","nitrobenzene","[O-][N+](=O)c1ccccc1",-1.77,7416,"nitrobenzene","nitrobenzene","nitrobenzene","nitrobenzene","nitrobenzene","nitrobenzene","InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H","LQNUZADURLCDLV-UHFFFAOYSA-N","C6H5NO2",123.11,"C1=CC=C(C=C1)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/7416","Validation"
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"Row1891",0,0,0,0,2,0,0,0,0,0,0,11,3,2,0.153846,0,11,18.5,6,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,197.066,10.9481,18,12,19,13,2,0,2,75.0586,24.3296,1.35164,4,0.0138889,8.55333,1.89474,2.03965,18,40.3848,29.3333,0.254437,14.292,0.794002,17.6941,0.983007,17.7571,0.986505,21.76,1.20889,19.5169,1.08427,62,119.21,120,10,215.306,24.6667,790,1111.21,747,1382.25,11.6317,10.2956,176,2.66667,32,23.5333,120.814,8.39952,185,11.7667,1.02605,516,2368,3.88369,24.3159,1148,111.078,110.781,124.067,120.613,119.481,122.218,113.318,2.05491,4.32464,4.32691,4.21334,4.24562,4.25571,4.23091,4.30717,0.373827,0.291838,2.69413,32.9204,21.358,1.77984,8.55204,5.78769,5.14408,4.41401,3.55518,2.93318,0.71267,0.445207,0.285782,0.183917,0.118506,0.0814772,7.73189,4.37193,3.38919,2.47683,1.6811,1.21821,0.644324,0.336302,0.188288,0.103201,0.0560368,0.0338391,7.88538,5.40279,4.6497,3.93613,3.16816,2.51961,1.00891,41.077,2.36717,72.0706,17.5098,7.89802,2.96059,1.31332,1.94857,108,52,4.33333,0.666667,4,22,88,14,0.581944,0.354466,0.191874,0.102529,0.666667,2,0.597494,1.45915,2.2133,5.89332,146.078,1037.22,2.58496,3.56612,1.45915,4.18025,2.28061,1.73431,15.6318,0.409726,0.569933,1.35398,1.35164,24.3296,0.324141,2.81828,0.292899,1.89106,34.0391,0.4535,2.27886,0.40979,2.6416,47.5489,0.63349,1.52832,0.572431,3.16992,57.0586,0.760188,1,0.686917,3.16992,57.0586,0.760188,1,0.686917,3.16992,57.0586,0.760188,1,0.686917,2.39276,3.55535,18.8603,18.8063,21.3684,19.2731,20.6774,20.4541,20.9967,1.29412,1.32242,0.0571428,1.08078,0.386076,0.493902,0.233215,36.4264,36.2901,42.6797,37.4654,40.9686,40.4144,41.7601,0,0,36.2587,0,0,0,0,0,0,0,0,0,36.2587,0,0,0,35.5444,0,0,0,18,24,30,36,28,24,20,19,6,74.25,138.375,244.688,280.969,364.5,461.32,632.18,230.66,230,2494.94,10.8476,25.5383,24.3501,12.0715,12.5011,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,13,31,73,175,417,999,1720,12,26,0,98,0,458,17.4069,26.8137,31.4085,25.8898,18.4668,0.859275,0.0140857,0,15.292,22.5841,24.7314,19.2513,10.7947,2.66905,0.247412,0,19.2672,30.5344,39.0431,33.7777,23.3631,9.72329,1.74928,0,27.037,40.5775,45.903,37.096,22.0243,3.98992,0.263222,0,0.31656,0.370866,0.459114,0.591485,1.47882,0,0,0,0.581365,0.268337,0.451501,0.853187,1.07671,0,0,0,0.815042,0.695899,0.807385,1.0209,1.12971,0,0,0,0.0609546,0.100684,0.154758,0.223987,1.38442,0,0,0,0.58586,0.811808,1.19743,1.79269,1.39099,0,0,0,0.151127,0.296632,0.272871,0.171655,0.104582,0,0,0,0.459921,0.86753,0.77704,0.461474,0.237506,0,0,0,0.353656,0.510837,0.766256,1.14938,0.919507,0,0,0,2,1.77778,1,0.666667,0.125,0,0,0,0,0,0.181818,0.161616,0.0909091,0.0606061,0.0113636,0,0,0,0,0,0.506313,17.0021,17.0001,6.35119,6.23993,6.19276,6.14864,6.09069,5.90653,22.457,22.4547,20.9293,20.8186,20.7704,20.7281,20.6681,20.4843,3.29761,3.29425,2.81626,2.70722,2.65748,2.61864,2.55494,2.37233,1.57035,1.53064,1.46785,1.28486,1.232,1.1834,1.13852,1.03616,17.0927,17.0922,8.79917,7.9664,7.56352,7.22474,6.72081,5.21312,23.6091,23.0764,22.8356,22.1855,21.9175,21.8042,21.0435,19.7054,5.39097,4.5572,4.45861,3.69474,3.61068,3.39552,2.60549,1.5424,4.30985,3.47882,3.40995,2.60674,2.54745,2.39808,1.57255,1.49024,0,0,0,0,0,0,0,6,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.20945,-0.807328,0.846154,4.49449,"1825-31-6","1,4-DICHLORONAPHTHALENE","Naphthalene, 1,4-dichloro-","1,4-DICHLORONAPHTHALENE","Clc1ccc(Cl)c2ccccc12",-5.803,15769,"14-dichloronaphthalene","14-dichloronaphthalene","14-dichloronaphthalene","14-dichloronaphthalene","14-bis(chloranyl)naphthalene","14-dichloronaphthalene","InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H","JDPKCYMVSKDOGS-UHFFFAOYSA-N","C10H6Cl2",197.06,"C1=CC=C2C(=C1)C(=CC=C2Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/15769","Validation"
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"Row1951",0,0,0,0,1,0,0,0,0,0,0,7,1,5,0.416667,1,6,16,2,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226.448,16.1748,14,12,14,12,1,0,3,53.303,29.0383,2.07416,5,0.032075,6.87936,1.56522,1.77408,17,40.8617,30.6667,0.26677,12.1636,0.868826,15.3451,1.09608,15.3684,1.09774,17.856,1.27543,16.1024,1.15017,58,160.815,114,8,253.959,27.5,738,1342.81,618,1953.93,11.6954,49.7996,184,2.78788,30.85,22.2952,148,0,201,11.1476,1.48237,322,1057,10.7683,41.9048,494,114.689,114.268,149.786,128.166,126.276,129.29,169.84,2.6021,3.92657,3.9297,3.57976,3.81642,3.83559,3.80982,4.20323,1.54929,3.65293,12.8398,69.5074,30.037,2.50309,9.30097,5.51974,5.35251,3.63224,3.55482,1.42257,0.77508,0.459979,0.314854,0.181612,0.142193,0.0711284,7.82009,3.90891,3.19855,1.9174,1.64476,0.534399,0.651674,0.325742,0.18815,0.0958698,0.0657903,0.02672,8.30097,4.94239,4.58596,3.06137,2.63686,1.20128,0.977226,44.5435,2.19999,66.1592,26.2647,9.73519,3.57705,2.08585,2.90194,102,54,4.5,0.916667,5.11111,22,104,18,0.594444,0.338592,0.187384,0.063328,1,2,0.597494,1.88792,2.29664,5.88942,151.578,1083.65,2.68872,3.55922,1.78416,3.96704,2.2255,1.73561,21.6736,0.560336,0.782932,1.83187,2.07416,29.0383,0.544778,1.73319,0.497411,2.46772,34.5481,0.648146,1.33963,0.59179,2.89629,40.5481,0.76071,0.911063,0.694567,3.09307,43.303,0.812393,0.714286,0.741756,3.09307,43.303,0.812393,0.714286,0.741756,3.09307,43.303,0.812393,0.714286,0.741756,2.35829,1.79176,19.6406,19.5672,26.1269,30.8368,22.1056,21.7482,22.3355,2.58403,2.62463,-0.247902,-1.58234,1.25774,1.4701,1.10692,36.6972,36.5098,52.5018,63.2559,42.9535,42.0263,43.5641,0,0,32.2476,0,0,0,0,0,0,0,0,0,32.2476,0,0,0,0,0,0,0,17,20,25,20,19,6,4,0,0,50.25,86.625,113.063,126.563,60.75,45.5625,0,0,135,541.313,4.00972,4.58137,23.0756,12.1595,12.4585,0,0,0,0,0,11,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,12,29,66,160,366,888,1533,12,24,0,92,0,420,19.2956,30.8163,36.581,57.5837,7.04869,7.86346,0,0,11.8176,17.4085,18.5155,14.9389,4.02941,1.55949,0,0,16.3639,24.8449,30.8024,28.4681,12.101,3.72037,0,0,21.8229,33.12,36.5309,33.0547,5.82347,2.29844,0,0,0.34238,0.117359,-0.273027,0.0770528,-1.01021,-1.41672,0,0,-0.273067,0.457569,-0.165798,0.726429,-0.148023,0.390494,0,0,0.531437,0.81042,0.0774667,-0.0618193,-0.350142,-0.552465,0,0,-0.118813,-0.173153,-0.29476,0.602393,-0.133448,-0.0335671,0,0,0.745693,0.997842,1.35495,1.11473,0.881234,2.03453,0,0,0.424317,0.419996,0.797326,1.39497,0.797733,1.23747,0,0,1.31634,0.901471,0.988324,0.545067,0.45529,0.0212485,0,0,0.458167,0.653214,1.40597,1.38755,2.38204,3.27657,0,0,3.5,1.55556,1.75,0.604444,0.236111,0,0,0,0,0,0.318182,0.141414,0.159091,0.0549495,0.0214646,0,0,0,0,0,0.695101,17.0031,17.0001,17.0001,8.05442,7.99917,6.95715,6.2998,6.14745,22.4582,22.4547,22.4547,20.8787,20.7247,20.7241,20.4272,20.4265,3.55272,3.45918,3.29976,3.29389,3.29389,2.87125,2.7478,2.60939,1.525,1.52268,1.22915,1.22644,1.07976,0.688078,0.529329,-0.100247,17.0948,17.0913,17.0913,9.46005,8.3685,8,7.2559,7.17491,23.5458,23.0089,23.0033,22.0763,21.4774,21.4133,19.2802,19.1917,5.40918,4.93327,4.28765,4.24282,3.46,3.16191,2.97233,2.92653,4.1661,3.3072,3.25176,2.39871,2.11948,1.89743,1.81556,1.6244,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.484397,0.5,2.79294,"18708-70-8","BENZENE, 1,3,5-TRICHLORO-2-NITRO-","2,4,6-Trichloronitrobenzene","1,3,5-trichloro-2-nitrobenzene","[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl",-4.559,29228,"135-trichloro-2-nitro-benzene","135-trichloro-2-nitrobenzene","135-trichloro-2-nitrobenzene","135-trichloro-2-nitrobenzene","135-tris(chloranyl)-2-nitro-benzene","135-trichloro-2-nitro-benzene","InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H","AEBJDOTVYMITIA-UHFFFAOYSA-N","C6H2Cl3NO2",226.4,"C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/29228","Validation"
"Row1957",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,4,0,0,0,0,5,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156.099,10.4066,15,11,15,11,1,0,0,58.6034,28.9937,1.93291,4,0.0392837,6.47389,1.60976,1.80135,14,36.1641,27.2727,0.288627,10.782,0.7188,16.1922,1.07948,16.7773,1.11849,20,1.33333,10.25,0.683333,52,234,92,7,367,27,611,1629,513,3235,10.8334,26.9444,150,2.72727,26.6,19.6286,119,0,163.5,9.81429,1.60236,260,832,9.25317,35.2762,399,103.083,103.121,123.628,102.154,101.396,100.406,167.124,2.43716,3.91246,3.91189,3.5767,3.92818,3.93682,3.95539,4.40282,3.01157,3.21143,22.0781,20.1339,39.6667,3.60606,8.43072,5.10906,4.80338,3.35416,2.6792,1.46275,0.766429,0.46446,0.320225,0.197304,0.141011,0.0812638,5.22167,2.59264,1.71244,0.986332,0.514698,0.248202,0.474697,0.235694,0.114162,0.0580195,0.0270894,0.013789,8.43072,5.10906,4.80338,3.35416,2.6792,1.46275,0.707083,33.8261,2.15979,56.5526,18.4441,7.75298,2.71649,1.56153,1.91463,95,50,4.54545,0.958678,4.52893,20,80,16,0.587121,0.325632,0.158858,0.0674629,1,2,0.628988,1.93626,2.32801,5.61271,128.041,841.906,3.27761,3.43309,1.86763,3.88719,2.28358,1.66885,17.3363,0.494665,0.697852,1.56965,1.93291,28.9937,0.494745,1.97398,0.455025,2.60624,39.0936,0.667088,1.30065,0.613532,3.5899,53.8485,0.918863,0.316992,0.845094,3.77356,56.6034,0.965872,0.133333,0.888329,3.77356,56.6034,0.965872,0.133333,0.888329,3.77356,56.6034,0.965872,0.133333,0.888329,2.30278,1.79176,19.4646,19.4721,23.5105,32.4102,19.2906,19.1284,18.9529,1.28571,1.28202,-0.667233,-5.70791,1.35725,1.4585,1.51419,37.6435,37.6621,47.7432,70.8022,37.2239,36.7984,36.3916,0,0,29.5905,0,0,0,0,0,0,0,0,0,29.5905,0,0,0,0,0,0,0,15,17,19,18,15,5,2,0,0,44.25,70.875,102.938,101.25,53.1563,22.7813,0,0,113,448.75,3.97124,3.78574,21.234,11.1655,11.47,0,20,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,26,58,136,307,719,1268,11,22,0,82,0,364,13.412,19.5562,18.4779,16.5542,4.9537,3.73059,0.335361,0.00704285,9.99699,13.0446,13.2748,9.69082,4.92405,1.97272,0.754225,0.123706,18.2136,24.7797,27.6666,29.4923,17.6401,7.54426,3.93021,0.874641,14.2343,18.3881,17.0801,10.6814,5.16473,1.86489,0.609637,0.131611,-0.279049,0.36114,-0.505777,0.31419,-0.287422,0.034857,0,0,-0.0917099,0.00466618,0.400397,0.729545,-0.216299,1.91334,0,0,0.633756,0.643143,0.859663,0.465137,0.658469,0.607138,0,0,0.37496,0.646382,0.562967,1.33513,0.539789,2.15877,0,0,0.324866,0.238266,0.451971,0.207568,0.748637,0.0171,0,0,0.438831,0.425766,0.589744,0.269914,0.194369,0.399905,0,0,0.847876,0.992745,0.824621,0.888054,1.64388,0.578111,0,0,1.94411,1.00363,1.97074,0.490722,1.33609,0.0443371,0,0,3,1.55556,1.0625,0.493333,0.236111,0,0,0,0,0,0.3,0.155556,0.10625,0.0493333,0.0236111,0,0,0,0,0,0.63475,8.02887,8.00721,8.00497,7.99912,7.06499,7.0206,6.22123,5.97869,20.8183,20.5917,20.5862,20.5839,20.3491,15.5931,15.5859,14.7101,3.51544,3.47501,3.47124,3.45914,3.04943,2.9721,2.6758,2.42896,1.4044,1.16609,0.65128,0.649365,0.646634,0.411842,-0.0159924,-0.0461424,9.26853,9.02076,8.55178,8.04719,8,7.57684,7.16187,5.27185,22.7562,21.3382,20.9665,20.896,18.8146,15.3473,15.0135,14.7102,5.3856,4.89228,4.37806,4.01971,3.46,3.30855,3.13861,1.52036,3.83361,2.97365,2.47095,2.24502,1.84632,1.06194,0.820284,0.709158,0,0,0,0,0,0,0,1,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,2,0,0,0,0,0,0,0,3,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,1.85503,0.545455,-1.69818,"23945-44-0","5-PYRIMIDINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-","5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-",,"Oc1[n]cc(C(O)=O)c(O)[n]1",-1.938,90301,"24-dioxo-1H-pyrimidine-5-carboxylic acid","24-dioxo-1H-pyrimidine-5-carboxylic acid","24-dioxo-1<I>H</I>-pyrimidine-5-carboxylic acid","24-dioxo-1H-pyrimidine-5-carboxylic acid","24-bis(oxidanylidene)-1H-pyrimidine-5-carboxylic acid","24-diketo-1H-pyrimidine-5-carboxylic acid","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H(H910)(H267811)","ZXYAAVBXHKCJJB-UHFFFAOYSA-N","C5H4N2O4",156.1,"C1=C(C(=O)NC(=O)N1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/90301","Validation"
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"Row1982",0,0,0,0,2,0,0,0,0,0,0,12,2,6,0.333333,0,12,24,5,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,326.439,14.8382,22,17,23,18,2,0,5,98.1075,31.8687,1.44858,7,0.00378008,11.156,1.72881,1.92752,28,68.4992,57.1765,0.242536,19.2129,0.873313,22.5843,1.02656,22.3279,1.01491,26.592,1.20873,28.2791,1.28542,88,160.025,176,13,286.265,35.6667,2038,2664.02,1942,3182.67,16.5864,110.797,486,3.57353,53.2167,35.7722,368.667,18.3033,665.5,17.8861,2.31358,934,4287,12.7694,76.2545,2272,324.52,323.423,372.452,359.706,355.528,365.63,332.787,2.0485,3.06609,3.06899,2.92412,2.9653,2.97817,2.94654,3.0438,0.36193,0.510785,3.91056,64.9918,28.3951,1.6703,12.577,8.00291,7.49827,6.40961,4.71152,3.79661,0.739823,0.444606,0.288395,0.188518,0.114915,0.0744434,12.0562,6.48345,5.35431,4.10549,2.49174,1.75794,0.709189,0.360192,0.205935,0.12075,0.0607743,0.0344695,10.9103,7.04066,6.28727,5.12202,3.8367,2.99491,1.08058,63.8946,2.75756,118.802,26.6161,13.3053,5.2434,2.66139,4.10382,220,108,6.35294,0.961938,8.77509,40,292,36,0.5993,0.363495,0.177632,0.0985515,1,2,0.480878,2.16222,2.78122,6.89926,378.246,3353.04,3.73452,4.06374,1.56565,4.67728,2.72421,1.93942,28.1984,0.364652,0.534384,1.11753,1.44858,31.8687,0.324834,3.01086,0.298185,1.98305,43.6271,0.444687,2.47638,0.408204,3.09697,68.1333,0.694476,1.36246,0.637501,3.97057,87.3526,0.890377,0.488858,0.81733,4.27761,94.1075,0.959228,0.181818,0.880533,4.36852,96.1075,0.979614,0.0909091,0.899246,2.42191,3.58352,38.9727,38.8333,45.3231,40.0339,43.5925,43.031,44.3936,3.23529,3.30604,0.142857,2.70194,0.96519,1.23476,0.583039,74.7102,74.3605,90.5034,77.3658,86.2198,84.8273,88.2041,0,0,84.7263,0,0,0,0,0,0,0,0,0,84.7263,0,0,0,0,0,0,0,26,34,41,51,47,43,40,32,24,87,150.75,265.5,310.5,394.875,531.563,626.484,683.438,395,4119.42,10.4289,41.9945,33.8484,17.0781,17.3517,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,54,0,0,0,0,0,18,44,104,252,605,1465,2505,17,36,0,140,0,660,28.1779,46.3558,68.8565,53.597,53.7498,46.7142,31.5719,12.2503,20.2129,30.4258,35.473,29.4841,25.1452,19.7027,10.9324,3.5236,24.3158,38.6316,51.4017,44.9843,38.6122,32.349,20.2964,7.38504,38.418,59.9654,76.074,62.7417,56.0599,46.0144,27.7643,9.74139,0.0148275,0.0202318,0.265124,0.180494,0.382354,0.515019,1.00036,1.72475,0.259004,0.171102,0.380159,0.399568,0.495072,0.484919,0.304589,0.618136,0.657383,0.655388,0.750812,0.758311,0.827445,0.802832,0.680641,0.861763,-0.0918722,-0.120615,0.0986609,-0.027127,0.183722,0.269572,0.732972,1.49813,0.730953,0.977991,1.07951,1.27407,1.1986,1.43844,1.43844,1.20323,0.306059,0.421546,0.332418,0.303145,0.299121,0.277547,0.277547,0.239233,0.800453,1.04086,0.798743,0.747244,0.722398,0.6501,0.6501,0.459221,0.565523,0.783032,0.872521,1.01794,0.964366,1.16336,1.16336,1.01794,4,2.88889,1.5625,1.33778,0.583333,0.364082,0.133681,0.0204082,0,0,0.25,0.180556,0.0976563,0.0836111,0.0364583,0.0227551,0.00835503,0.00127551,0,0,0.680667,17.0052,17.0001,17.0001,17.0001,17.0001,6.33125,6.28423,6.18078,22.4609,22.4552,22.4548,22.4542,22.4542,20.908,20.8609,20.7583,3.30433,3.29727,3.29458,3.29159,3.29157,2.79196,2.74511,2.64515,1.52233,1.49359,1.25897,1.22664,1.22648,1.1954,1.09075,1.05649,17.1028,17.1027,17.0924,17.0822,17.0821,8.6663,8.28183,7.51482,23.6397,23.4798,23.1024,22.8576,22.8121,22.5936,22.2368,21.7565,5.35543,5.09621,4.47117,4.19334,4.09975,3.93489,3.51177,3.17303,4.2795,4.02831,3.42602,3.14605,3.04337,2.91394,2.51253,2.14566,0,0,0,0,0,0,0,5,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.691923,0.666667,6.50012,"41464-51-1","2,2',3',4,5-PENTACHLOROBIPHENYL","2,2',3,4',5'-Pentachlorobiphenyl","1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene","Clc1cc(Cl)c(Cl)cc1-c1cccc(Cl)c1Cl",-7.06,38881,"124-trichloro-5-(23-dichlorophenyl)benzene","124-trichloro-5-(23-dichlorophenyl)benzene","124-trichloro-5-(23-dichlorophenyl)benzene","124-trichloro-5-(23-dichlorophenyl)benzene","1-[23-bis(chloranyl)phenyl]-245-tris(chloranyl)benzene","124-trichloro-5-(23-dichlorophenyl)benzene","InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H","JTUSORDQZVOEAZ-UHFFFAOYSA-N","C12H5Cl5",326.4,"C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/38881","Validation"
"Row1991",0,0,0,0,2,0,0,0,0,0,0,11,3,4,0.266667,0,11,20.5,4,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,265.956,14.7753,18,14,19,15,2,0,4,75.0586,25.8394,1.43552,6,0.00925926,9.36426,1.75,1.95204,23,50.9712,38.7143,0.243872,15.7703,0.876128,18.4549,1.02527,18.2672,1.01484,21.76,1.20889,23.1429,1.28571,74,134.42,152,12,250.612,29.3333,1168,1535.75,1093,1779.26,13.5505,36.9865,271,2.97802,40.5333,28.6905,191.114,11.4528,314,14.3452,1.26772,723,3398,6.42381,37.0727,1671,165.647,164.94,196.571,188.348,185.652,192.17,170.981,2.09821,3.87525,3.8786,3.71133,3.75888,3.77374,3.73722,3.84952,0.351235,0.479276,3.30094,45.3052,23.3827,1.67019,10.2925,6.59222,6.2856,5.3484,3.93533,3.56907,0.735181,0.439482,0.285709,0.184428,0.109315,0.0743557,9.84497,5.33317,4.46991,3.33237,2.03394,1.70296,0.703212,0.355545,0.203178,0.114909,0.0564982,0.0354784,8.9592,5.82242,5.29682,4.37106,3.29653,2.75683,1.06663,52.2551,2.48034,91.5487,21.7932,10.3649,3.7761,1.82847,2.79564,148,72,5.14286,0.734694,5.95918,29,136,20,0.603571,0.363173,0.179809,0.110682,0.5,2,0.543908,1.55666,2.433,6.34374,221.403,1719.15,2.80735,3.78522,1.55666,4.30854,2.45488,1.83128,21.1116,0.416501,0.590313,1.34147,1.43552,25.8394,0.344256,2.7344,0.311075,1.97494,35.5489,0.473615,2.19499,0.427966,2.72548,49.0586,0.653604,1.44444,0.590607,3.16992,57.0586,0.760188,1,0.686917,3.16992,57.0586,0.760188,1,0.686917,3.16992,57.0586,0.760188,1,0.686917,2.43631,3.55535,24.1168,24.0038,29.2522,24.9764,27.8557,27.402,28.5024,2.58824,2.64483,0.114286,2.16156,0.772152,0.987805,0.466431,45.6453,45.3628,58.3901,47.7912,54.9392,53.8162,56.5384,0,0,45.4341,0,0,0,0,0,0,0,0,0,45.4341,0,0,0,44.8841,0,0,0,22,29,36,48,44,35,30,29,12,84.75,158.625,302.063,392.344,478.406,620.789,854.297,435.691,315,3443.41,10.9315,35.2743,28.0442,14.0665,14.4385,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,0,0,0,0,15,37,88,215,521,1270,2160,14,30,0,118,0,564,23.1423,38.2847,52.066,37.8421,46.867,24.0053,0.495417,0,16.7703,25.5406,29.2741,22.7278,15.3638,6.27986,0.76735,0,20.0526,32.1053,42.2373,36.0831,25.9769,12.2863,2.48383,0,31.7467,49.9968,61.2399,47.8307,39.3327,17.9041,1.57865,0,0.014351,0.0192915,0.174974,0.0326079,0.982371,1.7749,0,0,0.113494,0.0719707,0.637358,0.462117,0.197256,0.638561,0,0,0.590566,0.627821,0.904956,0.75402,0.610688,0.878414,0,0,-0.0874417,-0.106223,0.0162168,-0.246855,0.713073,1.54794,0,0,0.706212,0.922484,1.09161,1.62371,1.40137,1.21028,0,0,0.371906,0.50445,0.29288,0.202179,0.272478,0.244832,0,0,0.950344,1.21556,0.670384,0.525217,0.665773,0.46295,0,0,0.549736,0.749639,0.896308,1.28844,1.12446,1.03075,0,0,3.5,2.44445,1.125,1.36889,0.402778,0.08,0,0,0,0,0.269231,0.188034,0.0865385,0.105299,0.0309829,0.00615385,0,0,0,0,0.686239,17.0042,17.0001,17.0001,17.0001,6.35104,6.23954,6.1927,6.14826,22.4596,22.455,22.4547,22.4542,20.9282,20.816,20.77,20.7257,3.30216,3.29556,3.29425,3.29159,2.81289,2.70051,2.65623,2.61217,1.56931,1.52523,1.46607,1.28318,1.2285,1.18282,1.13472,1.03517,17.1027,17.0927,17.0922,17.0822,8.78637,7.92894,7.55673,7.18919,23.6849,23.3159,23.0816,22.8202,22.494,22.0803,21.8062,21.3812,5.43946,4.83922,4.47372,3.96568,3.9574,3.41709,3.25838,2.7704,4.36078,3.77972,3.42412,2.93824,2.90201,2.41583,2.24006,1.75684,0,0,0,0,0,0,0,4,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.35755,-0.696088,0.733333,5.56588,"55720-43-9","1,4,6,7-TETRACHLORONAPHTHALENE","Naphthalene, 1,4,6,7-tetrachloro-","1,4,6,7-Tetrachloronaphthalene","Clc1ccc(Cl)c2cc(Cl)c(Cl)cc12",-7.516,91659,"1467-tetrachloronaphthalene","1467-tetrachloronaphthalene","1467-tetrachloronaphthalene","1467-tetrachloronaphthalene","1467-tetrakis(chloranyl)naphthalene","1467-tetrachloronaphthalene","InChI=1S/C10H4Cl4/c11-7-1-2-8(12)6-4-10(14)9(13)3-5(6)7/h1-4H","VJZRCIYSYVGDMU-UHFFFAOYSA-N","C10H4Cl4",265.9,"C1=CC(=C2C=C(C(=CC2=C1Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/91659","Validation"
"Row39",0,0,0,0,0,0,0,0,0,0,0,1,0,5,0.833333,1,0,7,10,0,0,0,0,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,102.138,6.00809,17,7,16,6,0,0,0,69.4869,26.2676,1.54515,1,0.204124,3.17805,1.44828,1.57461,6,18.1516,13.7143,0.386859,9.74793,0.573407,16.5882,0.975779,16.8583,0.991665,21.208,1.24753,8.06015,0.474126,24,96,24,1,87,16,174,385,114,373,6.81858,9.11043,48,2.28571,11.75,9.3,48,-6.42689,45,4.65,1.49602,48,90,9.3,21,48,38.6862,38.7027,49.4886,37.9684,38.0721,36.9915,54.6456,2.9923,3.57093,3.57012,3.08132,3.60309,3.60255,3.64947,3.87823,0.791667,2.64306,5.28611,26.4321,19,2.71429,5.69867,3.34607,2.09077,1.73205,0.866025,0,0.814096,0.557678,0.348462,0.288675,0.288675,0,4.71689,2.42924,1.22055,0.845526,0.339077,0,0.673841,0.404874,0.203426,0.140921,0.113026,0,5.69867,3.34607,2.09077,1.73205,0.866025,0,1.21462,21.9535,1.69795,21.5669,13.6515,6.57143,3.75092,2.28938,3.52127,36,23,3.28571,0.612245,2.81633,9,33,8,0.5,0.321429,0.107143,0,1,2,0.802101,1.44882,1.95021,4.2406,40.9545,203.549,1.44882,2.77196,1.55666,2.88997,2.00103,1.30372,14.5595,0.899254,1.20952,2.93297,1.54515,26.2676,0.378022,2.54231,0.378022,1.89809,32.2676,0.46437,2.18937,0.46437,2.46924,41.9771,0.604101,1.61822,0.604101,2.46924,41.9771,0.604101,1.61822,0.604101,2.46924,41.9771,0.604101,1.61822,0.604101,2.46924,41.9771,0.604101,1.61822,0.604101,2,0.0000000000000019984,11.5659,11.5705,14.6546,16.3127,11.3627,11.3921,11.0867,0.535714,0.534207,-0.31197,-2.09476,0.581089,0.60012,0.65705,22.5961,22.6069,29.6212,34.7201,22.1443,22.1841,21.5163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,6,3,0,0,0,0,0,0,8,5,0,0,0,0,0,0,28,34,1.21429,0.0676529,12.6692,7.55073,7.55073,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,12,24,48,96,192,385,7,12,0,36,0,132,8.08471,8.5049,8.3952,5.5658,1.25877,0.0633856,0,0,8.14941,10.1468,10.5028,9.04678,5.10324,1.11336,0,0,16.7935,28.1936,32.5046,28.549,23.9674,7.87177,0,0,9.09807,11.6098,11.474,8.75343,4.69707,1.1845,0,0,0.223996,-0.525062,0.00783986,0.348439,0,0,0,0,0.57233,0.266278,0.659141,1.02572,0,0,0,0,0.634673,0.376066,0.699237,0.867416,0,0,0,0,0.937011,0.936991,1.00914,1.17552,0,0,0,0,0.0153693,0.0154158,0.0306926,0.0100546,0,0,0,0,0.38619,0.977292,1.0555,1.36234,0,0,0,0,0.436339,1.13589,1.15632,1.35155,0,0,0,0,1.87214,3.58428,2.26387,1.10346,0,0,0,0,1.5,0.666667,0.375,0,0,0,0,0,0,0,0.25,0.111111,0.0625,0,0,0,0,0,0,0,0.423611,8.04274,7.09046,6.88688,6.108,6.10112,5.89,5.88081,0,20.6935,20.6875,20.4715,20.4695,15.7212,15.5194,14.6626,0,3.53516,3.02032,2.8088,2.578,2.55628,2.36,2.34145,0,1.18506,1.172,0.963804,0.954,0.543938,0.0462499,-0.147052,0,9.24529,8.13174,7,6.54405,5.66497,5,4.41395,0,21.7602,21.5795,19.8016,19.5795,16.9822,15.0626,13.4595,0,5.03792,4.15543,3.47,2.73857,1.65657,1.47,0.6715,0,2.65421,2.064,1.83004,1.76096,0.701773,0.6989,0.064,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,2.80735,-0.534734,0,-0.249608,"55-18-5","N-NITROSODIETHYLAMINE","N-Nitrosodiethylamine","N-ethyl-N-nitrosoethanamine","CCN(CC)N=O",0.016,5921,"NN-diethylnitrous amide","NN-diethylnitrous amide","<I>N</I><I>N</I>-diethylnitrous amide","NN-diethylnitrous amide","NN-diethylnitrous amide","NN-diethylnitrous amide","InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H21-2H3","WBNQDOYYEUMPFS-UHFFFAOYSA-N","C4H10N2O",102.14,"CCN(CC)N=O","https://pubchem.ncbi.nlm.nih.gov/compound/5921","Blind"
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"Row177",0,0,0,0,0,0,0,0,0,0,0,1,0,2,0.666667,1,0,4,3,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,61.0407,8.7201,7,4,6,3,0,0,0,19.6515,12.8966,1.84237,1,0.57735,1.09861,1.2,1.31607,0,5.92693,4.5,0.456435,4.24272,0.606103,7.54902,1.07843,7.76113,1.10873,9.376,1.33943,3.14474,0.449248,12,78,12,1,94,10.5,36,150,15,154,2.89384,3.60555,9,1.5,4.5,4,9,-2.2489,6,2,1,9,12,4,6,9,5.78571,5.79008,8.64346,5.65384,5.60172,5.43904,16.3973,2.32379,6.088,6.0857,4.79382,6.15186,6.18823,6.26372,8.48345,2,1.83333,6.16667,9.10532,17.3333,4.33333,3.57735,1.73205,1.73205,0,0,0,0.894338,0.57735,0.57735,0,0,0,2.26371,0.757489,0.423776,0,0,0,0.565928,0.252496,0.141259,0,0,0,3.57735,1.73205,1.73205,0,0,0,0.757489,12.413,1.22474,7.34847,6,3.57143,0.960317,7.68254,0.857426,9,7,1.75,0.375,0.75,3,6,2,0.5,0,0,0,1,2,1,0.811278,1,2.50326,6,22.5293,0.811278,1.97082,1.5,1.77995,1.32782,0.615825,5.79477,1.59156,1.4962,0,1.84237,12.8966,0.656266,0.964984,0.656266,1.84237,12.8966,0.656266,0.964984,0.656266,1.84237,12.8966,0.656266,0.964984,0.656266,1.84237,12.8966,0.656266,0.964984,0.656266,1.84237,12.8966,0.656266,0.964984,0.656266,1.84237,12.8966,0.656266,0.964984,0.656266,1.73205,0.000000000000000333067,3.00224,3.00453,4.49603,8.46703,2.93162,2.90685,2.81811,0.642857,0.641011,-0.333616,-3.20351,0.678626,0.729251,0.757096,5.36163,5.36804,9.32568,20.1376,5.18461,5.08445,4.87913,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,13,1.3,0.0338264,6.73205,4.9746,4.9746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,9,18,27,54,121,4,6,0,18,0,54,4.52458,4.75313,0.670722,0,0,0,0,0,2.8967,3.11142,1.50845,0,0,0,0,0,7.31528,10.716,7.86041,0,0,0,0,0,3.07903,2.77459,1.14972,0,0,0,0,0,-0.79194,0.208965,0,0,0,0,0,0,0.0427898,0.293016,0,0,0,0,0,0,0.157201,0.203019,0,0,0,0,0,0,0.84705,1.11105,0,0,0,0,0,0,0.0515885,0.0112568,0,0,0,0,0,0,0.785687,1.67398,0,0,0,0,0,0,0.937247,1.55904,0,0,0,0,0,0,2.94099,0.933474,0,0,0,0,0,0,1.5,0,0,0,0,0,0,0,0,0,0.5,0,0,0,0,0,0,0,0,0,0.5,8.05446,7.99917,6.95863,5.98774,0,0,0,0,20.5819,15.6555,14.7094,14.6516,0,0,0,0,3.55282,3.45918,2.86582,2.44219,0,0,0,0,1.07656,0.687314,0.528359,-0.103232,0,0,0,0,9.41421,8,6.58579,5,0,0,0,0,20.7922,16.7827,14.7102,13.3133,0,0,0,0,5.11758,3.46,2.72706,1.01537,0,0,0,0,2.38175,1.70618,0.925173,0.58726,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,-0.215338,0,-1.38957,"75-52-5","NITROMETHANE","Nitromethane","nitromethane","C[N+]([O-])=O",0.26,6375,"nitromethane","nitromethane","nitromethane","nitromethane","nitromethane","nitromethane","InChI=1S/CH3NO2/c1-2(3)4/h1H3","LYGJENNIWJXYER-UHFFFAOYSA-N","CH3NO2",61.04,"C[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/6375","Blind"
"Row222",0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,4,9,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,92.5698,6.61213,14,5,13,4,0,0,1,53.303,16.7736,1.19812,1,0.408248,1.79176,1.30435,1.43097,2,9.75731,7.2,0.43589,8.25634,0.589738,13.3137,0.95098,13.2105,0.943609,16.864,1.20457,9.44079,0.674342,16,15.6049,14,1,11,10.3333,68,65.8272,36,33.3333,4.3015,5.19615,18,1.8,6.66667,5.66667,18,-3.48876,14,2.83333,1.542,18,28,5.66667,10,18,15.7353,15.6858,17.9,17.3244,17.1357,17.5919,16.1086,2.53954,3.97389,3.97881,3.73312,3.80295,3.82478,3.77114,3.9361,0.285494,0.294925,1.06979,11.7251,8.17901,1.6358,4.28446,2.27006,1.8021,0.816497,0,0,0.856891,0.567514,0.450524,0.408248,0,0,4.41835,2.34736,1.93406,0.871158,0,0,0.88367,0.58684,0.483515,0.435579,0,0,3.95112,2.07761,1.47356,0.680414,0,0,1.76052,16.7958,1.40069,11.5054,9.60964,5.28571,2.51905,4.28571,2.66299,19,13,2.6,0.48,1.36,5,11,4,0.516667,0.2,0,0,0.5,2,0.928771,0.970951,1.52193,3.19716,15.2193,57.5489,1.92193,2.29079,1.37095,2.15564,1.73173,0.930825,8.3636,1.10562,1.32709,3.91556,1.19812,16.7736,0.314685,2.60924,0.323777,1.62669,22.7736,0.427249,2.18067,0.439593,2.55666,35.7932,0.671505,1.2507,0.690906,2.64559,37.0383,0.694864,1.16176,0.71494,2.55666,35.7932,0.671505,1.2507,0.690906,2.98523,41.7932,0.784069,0.822127,0.806723,1.84776,0.000000000000000888178,6.55364,6.53449,7.41836,6.69917,7.18415,7.10794,7.29268,0.647059,0.661208,0.0285714,0.540389,0.193038,0.246951,0.116608,12.4602,12.4078,14.8082,12.8579,14.1753,13.9689,14.4688,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,15,15,1,0,8.6968,5.75032,5.75032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,8,14,27,48,92,198,5,8,0,24,0,80,6.70696,9.20739,6.02297,1.31004,0.0633856,0,0,0,7.25633,9.65196,8.53547,4.3747,1.11336,0,0,0,12.7449,23.2429,26.5756,17.2089,7.87177,0,0,0,8.44079,12.4155,11.8351,5.72916,1.1845,0,0,0,0.376667,0.555359,0.555359,0,0,0,0,0,0.617958,0.587566,1.08932,0,0,0,0,0,0.781204,0.793373,1.13154,0,0,0,0,0,0.406841,0.668556,0.731768,0,0,0,0,0,0.775007,1.34221,1.27091,0,0,0,0,0,0.206804,0.490963,0.474651,0,0,0,0,0,0.444256,1.01969,0.971169,0,0,0,0,0,0.838691,1.67738,1.67738,0,0,0,0,0,1.5,0.444445,0,0,0,0,0,0,0,0,0.375,0.111111,0,0,0,0,0,0,0,0,0.486111,17.0011,6.17163,6.06905,5.92881,5.82941,0,0,0,22.4558,20.749,20.6477,20.5076,20.4072,0,0,0,3.29524,2.63554,2.53683,2.39704,2.29536,0,0,0,2.32477,1.23208,1.13173,0.991671,0.890761,0,0,0,17.0917,7.58088,6.60464,5.37018,4.35265,0,0,0,23.0702,21.8427,21.0929,19.9094,18.852,0,0,0,4.47279,3.40869,2.81574,1.76802,0.694759,0,0,0,3.22131,2.14839,1.5097,0.687312,0.378905,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-0.718596,0,2.2264,"78-86-4","2-CHLOROBUTANE","2-Chlorobutane","2-chlorobutane","CCC(C)Cl",-1.966,6563,"2-chlorobutane","2-chlorobutane","2-chlorobutane","2-chlorobutane","2-chloranylbutane","2-chlorobutane","InChI=1S/C4H9Cl/c1-3-4(2)5/h4H3H21-2H3","BSPCSKHALVHRSR-UHFFFAOYSA-N","C4H9Cl",92.57,"CCC(C)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/6563","Blind"
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"Row312",0,0,0,0,2,0,0,0,0,0,0,11,3,1,0.0833333,0,11,17.5,10,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142.203,6.77158,21,11,22,12,2,0,0,92.2387,20.9656,0.998364,3,0.0170103,8.14787,2,2.09743,14,35.7752,26.1818,0.277533,14.5172,0.691295,19.7137,0.938749,20.0405,0.954309,25.376,1.20838,17.6165,0.838883,56,112,100,9,197,22,664,973,638,1277,10.7975,5.91608,144,2.61818,27.6333,20.781,94.481,7.1406,152.5,10.3905,1.20721,424,1903,2.65859,19.9452,942,99.3333,99.3333,99.3333,99.3333,99.3333,99.3333,99.3333,1.93232,4.27647,4.27647,4.27647,4.27647,4.27647,4.27647,4.27647,0.348981,0.203704,2.06611,27.2044,21,1.90909,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.698345,0.446681,0.295178,0.190094,0.124323,0.0841807,6.54145,3.81538,2.85061,1.90497,1.30874,0.922845,0.594677,0.317949,0.178163,0.0952484,0.0523497,0.0297692,7.6818,5.36017,4.72284,3.80187,3.10807,2.6096,0.953846,32.161,2.34439,61.8779,13.6474,6.41394,2.38781,1.11727,1.3923,108,51,4.63636,0.760331,3.32231,20,68,15,0.570563,0.324663,0.1773,0.101298,1,2,0.628988,1.82307,2.28459,5.61078,125.652,807.952,3.27761,3.44086,1.24067,4.10852,2.34948,1.66445,15.1355,0.431107,0.608812,1.3647,0.998364,20.9656,0.227298,3.39395,0.208803,1.64824,34.613,0.375255,2.74408,0.344722,2.81321,59.0774,0.640484,1.57911,0.58837,3.49923,73.4838,0.79667,0.89309,0.731848,3.88018,81.4838,0.883402,0.512137,0.811522,4.07066,85.4838,0.926767,0.321661,0.851359,2.33324,3.55535,18.6288,18.6288,18.6288,18.6288,18.6288,18.6288,18.6288,0,-0.000000000000024869,0,0,0,0,0,37.2577,37.2577,37.2577,37.2577,37.2577,37.2577,37.2577,0,0,33.5397,0,0,0,0,0,0,0,0,0,33.5397,0,0,0,31.1437,0,0,0,16,20,25,31,24,20,18,15,2,65.25,121.5,222.75,250.594,318.938,427.148,538.207,76.8867,194,2084.27,10.7437,21.3137,22.5097,11.0733,11.5117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,28,64,150,347,813,1425,11,24,0,88,0,396,12.8392,17.4478,16.2101,10.1755,5.4971,1.97244,0.384987,0.0211285,15.5172,22.3503,23.6395,18.1537,11.2163,5.73485,2.27282,0.371119,21.3522,34.5227,41.8144,41.0016,28.6452,17.4099,9.86338,2.62392,24.2434,34.6221,35.4036,25.8396,15.1901,7.18658,2.69768,0.394832,1.02783,0.998412,0.985804,0.910156,0.733644,0.380619,0,0,0.251482,0.489696,0.510867,0.624291,1.21522,2.06718,0,0,0.614309,0.754864,0.798794,0.918798,1.29139,1.9057,0,0,0.916092,0.953707,0.976314,1.02675,1.13472,1.33765,0,0,0.0295661,0.0236528,0.0287213,0.0443491,0.0532189,0.0946114,0,0,0.29742,0.237936,0.288922,0.44613,0.535356,0.951744,0,0,0.749777,0.599822,0.728355,1.12467,1.3496,2.39929,0,0,0.0347535,0.0521303,0.0595774,0.104261,0.208521,0.417042,0,0,2,1.11111,0.4375,0.555556,0.0833333,0.04,0,0,0,0,0.2,0.111111,0.04375,0.0555556,0.00833333,0.004,0,0,0,0,0.42275,6.3541,6.25016,6.19509,6.16029,6.09708,5.99917,5.90094,5.83851,20.9336,20.8297,20.7746,20.7398,20.6766,20.5787,20.4804,20.418,2.8241,2.72016,2.66509,2.63029,2.56708,2.46917,2.37094,2.30851,1.53487,1.47492,1.29303,1.24269,1.1893,1.15492,1.05278,1.00469,8.84288,8.08715,7.6158,7.33762,6.81352,6,5.18648,4.66238,23.4224,22.6666,22.1953,21.9171,21.393,20.5795,19.766,19.2419,5.31288,4.55715,4.0858,3.80762,3.28352,2.47,1.65648,1.13238,4.22222,3.4537,2.99435,2.70166,2.18456,1.46433,1.18537,0.726253,1,0,0,0,0,0,0,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.12928,-0.964984,0.916667,3.67745,"91-57-6","2-METHYLNAPHTHALENE","2-Methylnaphthalene","2-methylnaphthalene","Cc1cc2ccccc2cc1",-3.762,7055,"2-methylnaphthalene","2-methylnaphthalene","2-methylnaphthalene","2-methylnaphthalene","2-methylnaphthalene","2-methylnaphthalene","InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H1H3","QIMMUPPBPVKWKM-UHFFFAOYSA-N","C11H10",142.2,"CC1=CC2=CC=CC=C2C=C1","https://pubchem.ncbi.nlm.nih.gov/compound/7055","Blind"
"Row341",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,"94-75-7","2,4-DICHLOROPHENOXYACETIC ACID","2,4-Dichlorophenoxyacetic acid","(2,4-dichlorophenoxy)acetic acid","OC(=O)COc1ccc(Cl)cc1Cl",-2.514,1486,"2-(24-dichlorophenoxy)acetic acid","2-(24-dichlorophenoxy)acetic acid","2-(24-dichlorophenoxy)acetic acid","2-(24-dichlorophenoxy)acetic acid","2-[24-bis(chloranyl)phenoxy]ethanoic acid","2-(24-dichlorophenoxy)acetic acid","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H4H2(H1112)","OVSKIKFHRZPJSS-UHFFFAOYSA-N","C8H6Cl2O3",221.03,"C1=CC(=C(C=C1Cl)Cl)OCC(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/1486","Blind"
"Row353",0,0,0,0,1,0,0,0,0,0,0,6,1,2,0.25,0,6,11,5,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128.56,9.8892,13,8,13,8,1,0,1,48.1057,20.9863,1.61433,2,0.0833333,4.96981,1.71429,1.86121,8,21.5738,15,0.31135,9.56426,0.735712,12.9843,0.998793,13.0891,1.00685,16.088,1.23754,12.407,0.954381,36,93.6049,52,5,132.653,17.3333,264,473.605,214,587,7.57559,6.78233,60,2.14286,16.1667,12.8667,44,0,53,6.43333,0.853553,124,362,4.19286,15.3619,182,38.8358,38.7485,45.2507,41.7302,41.2017,42.0516,48.1828,2.2794,4.81591,4.81814,4.62299,4.73535,4.75108,4.72519,4.93743,1.22591,2.96015,5.92031,25.9836,18.679,2.33488,5.98313,3.80453,3.23902,2.54034,1.50166,1.02438,0.747891,0.475566,0.323902,0.23094,0.150166,0.102438,4.89051,2.6179,1.85861,1.17207,0.587462,0.330577,0.611314,0.327238,0.185861,0.106551,0.0587462,0.0330577,5.64979,3.61208,2.99183,2.25443,1.37806,0.936981,0.981714,26.58,1.90759,33.7315,14,5.60145,2.15699,1.21888,1.51028,54,28,3.5,0.5,2,12,24,6,0.566667,0.319048,0.126752,0.0572926,0.333333,2,0.75,1,1.83524,4.67291,51.3867,280.374,2,2.98387,1.5,3.31128,2.03064,1.42709,11.9145,0.633158,0.848472,2.09129,1.61433,20.9863,0.436254,2.08611,0.403583,2.31582,30.1057,0.625824,1.38462,0.578956,2.93121,38.1057,0.792125,0.769231,0.732802,3.54659,46.1057,0.958425,0.153846,0.886648,3.70044,48.1057,1,-0.000000000000000888178,0.92511,3.70044,48.1057,1,-0.000000000000000888178,0.92511,2.19353,1.79176,9.91983,9.89704,11.7261,12.745,10.7162,10.5662,10.8096,0.897059,0.91048,-0.0898497,-0.540937,0.451759,0.533078,0.402322,18.9426,18.8836,23.5421,26.0309,20.9806,20.5992,21.2169,0,0,18.1333,0,0,0,0,0,0,0,0,0,18.1333,0,0,0,0,0,0,0,10,11,10,10,4,1,0,0,0,30.75,43.875,65.8125,30.375,7.59375,0,0,0,62,216.906,3.49849,1.74664,15.5334,8.18845,8.62647,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,18,39,86,188,413,760,8,16,0,56,0,238,10.7312,15.3227,16.719,5.77506,0.464546,0.00704285,0,0,9.46394,12.7768,11.9144,5.94093,1.35792,0.123706,0,0,13.7797,19.8745,24.8458,17.3099,6.11113,0.874641,0,0,15.8702,21.6365,19.8148,9.67944,1.88176,0.131611,0,0,0.440573,0.458631,0.244928,0.530863,0,0,0,0,0.463604,0.461501,0.798946,1.1442,0,0,0,0,0.905987,0.851076,0.880906,0.892816,0,0,0,0,0.154679,0.231191,0.543546,0.542556,0,0,0,0,0.574824,0.875951,1.37784,2.07248,0,0,0,0,0.103041,0.208194,0.21662,0.236734,0,0,0,0,0.539559,0.701734,0.566616,0.313765,0,0,0,0,0.396998,0.635196,1.57475,1.58799,0,0,0,0,1.5,1.11111,0.375,0.222222,0,0,0,0,0,0,0.214286,0.15873,0.0535714,0.031746,0,0,0,0,0,0,0.458333,17.0011,8.00612,6.30153,6.14774,6.14576,5.84975,5.84806,5.69995,22.4559,20.8815,20.728,20.7253,20.4301,20.4277,20.2799,14.7081,3.4728,3.29577,2.76608,2.61549,2.60982,2.31807,2.31441,2.16756,2.32859,1.68391,1.53399,1.52573,1.23809,1.22893,1.08567,0.646094,17.0924,8.78877,8.07403,7.20058,6.92284,4.75585,4.66847,3.49702,23.3463,22.612,21.8415,21.5063,19.4112,19.2576,18.1324,14.5292,5.15791,4.14843,4.06124,3.29951,2.77242,1.1588,1.05091,0.0892145,4.01476,3.03796,2.73862,2.02934,1.23137,0.854641,0.213514,0.0405633,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.45943,-0.0230994,0.75,2.12714,"95-57-8","2-CHLOROPHENOL","2-Chlorophenol","2-chlorophenol","Oc1ccccc1Cl",-1.056,7245,"2-chlorophenol","2-chlorophenol","2-chlorophenol","2-chlorophenol","2-chloranylphenol","2-chlorophenol","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-48H","ISPYQTSUDJAMAB-UHFFFAOYSA-N","C6H5ClO",128.55,"C1=CC=C(C(=C1)O)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/7245","Blind"
"Row389",0,0,0,0,1,0,0,0,0,0,0,7,1,2,0.222222,1,6,13,6,0,0,0,0,6,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122.128,8.14187,15,9,15,9,1,0,0,58.6034,25.5838,1.70559,2,0.0589256,5.66296,1.74194,1.87614,9,26.6218,19.5556,0.319142,10.341,0.689403,14.902,0.993464,15.3198,1.02132,18.84,1.256,10.4023,0.693484,40,138,58,5,181,20,375,809,315,1265,8.8596,9.16515,88,2.44444,19.15,14.8,69,0,88,7.4,1.65869,160,488,6.29524,22.4476,239,63.1726,63.1805,67.7371,62.8916,62.8529,62.4625,74.1333,2.22836,4.24066,4.24033,4.03907,4.25171,4.25419,4.26896,4.50605,2.10824,3.38315,10.0461,20.2802,25.3333,2.81481,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.743359,0.478281,0.331101,0.216053,0.150069,0.104204,4.74221,2.50321,1.60595,0.946055,0.508512,0.276255,0.526913,0.278135,0.145996,0.0788379,0.042376,0.0230213,6.69023,4.30453,3.64211,2.59264,1.80083,1.25044,0.834405,27.1932,2.04791,39.8639,14.9197,5.92054,2.3765,1.33925,1.56335,69,36,4,0.666667,2.93827,14,50,10,0.556085,0.303458,0.13942,0.0661122,0.666667,2,0.704428,1.58496,2.14987,5.00473,77.3953,440.417,2.19716,3.14829,1.65774,3.70242,2.20043,1.51422,12.5996,0.495914,0.692478,1.56816,1.70559,25.5838,0.436559,2.2013,0.40151,2.57356,38.6034,0.658723,1.33333,0.605838,3.50689,52.6034,0.897617,0.4,0.825553,3.64022,54.6034,0.931745,0.266667,0.856941,3.77356,56.6034,0.965872,0.133333,0.888329,3.77356,56.6034,0.965872,0.133333,0.888329,2.19399,1.79176,14.4395,14.4414,15.5426,17.0539,14.3715,14.363,14.2683,0.535714,0.534207,-0.31197,-2.09476,0.581089,0.60012,0.65705,28.7205,28.7247,31.3972,36.2025,28.5918,28.5437,28.3811,0,0,22.3143,0,0,0,0,0,0,0,0,0,22.3143,0,0,0,0,0,0,0,11,12,12,12,6,4,0,0,0,33.75,50.625,75.9375,45.5625,45.5625,0,0,0,75,294.938,3.9325,2.4799,17.5286,9.18514,9.53289,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,10.3619,13.2579,11.5873,7.62106,3.19054,0.39158,0.0140857,0,9.92874,13.0011,12.3472,8.07652,4.19763,1.46885,0.247412,0,15.9192,23.1964,26.3128,22.7099,14.4042,6.03919,1.74928,0,15.478,19.5824,17.4814,10.5733,5.20094,1.73549,0.263222,0,0.12849,0.243882,-0.277491,0.251182,-0.805407,0,0,0,0.241918,0.350235,0.697146,0.604175,1.29551,0,0,0,0.676251,0.727722,0.774072,0.556832,0.932384,0,0,0,0.771013,0.872464,0.939813,1.1942,1.2183,0,0,0,0.09861,0.0896624,0.11766,0.133046,0.221581,0,0,0,0.380429,0.407918,0.45586,0.570174,0.573553,0,0,0,0.742942,0.866535,0.555682,1.09802,0.710496,0,0,0,1.39997,1.18227,1.98721,1.13806,2.64256,0,0,0,1.5,0.888889,0.4375,0.191111,0.125,0,0,0,0,0,0.1875,0.111111,0.0546875,0.0238889,0.015625,0,0,0,0,0,0.392813,8.02203,7.0443,7.01147,6.2624,6.15952,5.97677,5.96675,5.83318,20.8541,20.7423,20.5868,20.5845,20.4163,20.312,15.5962,15.5894,3.50413,3.02076,2.95203,2.71713,2.62719,2.4249,2.40667,2.29968,1.54867,1.42329,1.40197,1.2218,1.12075,0.415157,-0.0082881,-0.0311777,9.0461,8.63657,7.58811,7.34337,7.14528,5.2858,5.02102,4.41165,22.9283,22.0218,21.0094,20.8748,19.2443,18.4809,15.466,15.0271,5.19552,4.70185,3.83324,3.66772,3.08691,1.59359,1.35735,0.765101,3.8525,3.01089,2.32863,2.13183,1.56041,1.11187,0.24254,0.234415,0,0,0,0,0,0,0,4,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.70044,0.0132006,0.666667,-0.0330129,"98-92-0","NICOTINAMIDE","Niacinamide","pyridine-3-carboxamide","NC(=O)c1ccc[n]c1",0.612,936,"pyridine-3-carboxamide","3-pyridinecarboxamide","pyridine-3-carboxamide","pyridine-3-carboxamide","pyridine-3-carboxamide","nicotinamide","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H(H279)","DFPAKSUCGFBDDF-UHFFFAOYSA-N","C6H6N2O",122.12,"C1=CC(=CN=C1)C(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/936","Blind"
"Row407",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,8,0,0,0,0,8,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136.152,7.56402,18,10,18,10,1,0,0,75.0586,25.0586,1.39215,3,0.0481125,6.06843,1.66667,1.83463,11,31.6011,24,0.315837,12.2434,0.680187,17.7098,0.983878,18.0567,1.00315,22.512,1.25067,14.0508,0.780597,46,146,72,6,212,22,498,1016,420,1510,9.95039,14.9666,120,2.66667,22.6,17.0619,93.3333,0,131,8.53095,1.73965,204,628,7.78571,29.3143,314,88.375,88.3841,92.9803,88.266,87.9234,87.9286,107.813,2.2599,3.82716,3.82698,3.72906,3.82929,3.83594,3.83584,4.07274,2.54167,3.31223,11.5759,30.252,28,2.8,7.56048,4.69838,4.26397,3.00332,1.95253,1.44914,0.756048,0.469838,0.327998,0.214523,0.139466,0.090571,5.66486,2.9991,2.17118,1.29852,0.696138,0.465626,0.566486,0.29991,0.167014,0.0927512,0.0497242,0.0291016,7.56048,4.69838,4.26397,3.00332,1.95253,1.44914,0.899729,29.345,2.11949,47.5281,20.4644,6.97005,2.62779,1.66603,1.83158,88,46,4.6,1,4,18,60,14,0.577143,0.307436,0.128965,0.0722171,1,2,0.664386,1.97095,2.34422,5.30562,105.49,636.675,2.44644,3.2956,1.84644,3.79972,2.32909,1.58978,16.6431,0.524762,0.751419,1.59711,1.39215,25.0586,0.333854,2.77778,0.31218,2.36957,42.6523,0.568253,1.80035,0.531362,3.01688,54.3038,0.723484,1.15305,0.676516,3.2391,58.3038,0.776776,0.930827,0.726348,3.46132,62.3038,0.830068,0.708605,0.77618,3.46132,62.3038,0.830068,0.708605,0.77618,2.23607,1.79176,18.3812,18.3833,19.4443,22.9438,18.3564,18.2786,18.2798,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,36.2624,36.268,39.1255,48.7494,36.1954,35.9849,35.9881,0,0,26.3238,0,0,0,0,0,0,0,0,0,26.3238,0,0,0,0,0,0,0,13,14,14,16,12,4,0,0,0,38.25,57.375,92.8125,81,45.5625,0,0,0,93,363.5,3.9086,3.05002,19.3857,10.1734,10.4808,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,113,250,563,1019,10,20,0,72,0,308,11.3633,15.4666,14.0485,9.1744,4.60127,3.01385,0.754644,0.0211285,12.143,16.5323,17.0407,12.482,6.43089,3.08389,1.86017,0.371119,18.6582,28.6105,33.4318,34.8042,22.4644,8.29179,8.79564,2.62392,17.68,23.7855,22.9335,14.872,7.10961,3.20444,1.5125,0.394832,0.83519,0.804458,0.458979,-0.113244,-0.237709,-0.266984,0,0,0.119658,0.425105,0.691258,0.394711,-0.0180676,1.82185,0,0,0.587142,0.775441,0.842107,0.444549,0.461147,0.697053,0,0,0.733149,0.86933,0.931563,1.04822,0.953385,1.69037,0,0,0.11614,0.09266,0.117128,0.211136,0.358342,0.053219,0,0,0.346814,0.305745,0.411536,0.712271,0.818349,2.83967,0,0,0.866818,0.754377,0.570414,0.950866,2.13025,2.58535,0,0,0.53093,0.448153,0.965327,1.70876,1.76977,0.949869,0,0,2.5,1.33333,0.5,0.382222,0.236111,0,0,0,0,0,0.277778,0.148148,0.0555556,0.0424691,0.0262346,0,0,0,0,0,0.550185,8.02863,7.99917,6.3158,6.18561,6.148,6.01785,5.95865,5.85,20.8962,20.7681,20.7275,20.6106,20.5546,20.4295,20.3907,20.2684,3.51523,3.45917,2.785,2.65352,2.618,2.48221,2.41352,2.32,1.53,1.42929,1.23914,1.232,1.10019,1.00846,0.650987,0.411844,9.14479,8.49445,8,7.49647,7.22474,6.06763,5.18604,4.77526,23.1784,22.2805,21.8042,21.0814,20.4271,19.3548,18.9852,18.0095,5.20499,4.75971,3.87168,3.69474,3.46,2.50486,1.46785,1.24526,4.00009,3.22477,2.60674,2.38641,1.33548,1.14972,0.87941,0.59867,1,0,0,0,0,0,0,4,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.149192,0.6,2.03351,"99-94-5","P-TOLUIC ACID","4-Methylbenzoic acid","4-methylbenzoic acid","Cc1ccc(cc1)C(O)=O",-2.603,7470,"4-methylbenzoic acid","4-methylbenzoic acid","4-methylbenzoic acid","4-methylbenzoic acid","4-methylbenzoic acid","p-toluic acid","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H1H3(H910)","LPNBBFKOUUSUDB-UHFFFAOYSA-N","C8H8O2",136.15,"CC1=CC=C(C=C1)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/7470","Blind"
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"Row457",0,0,0,0,0,0,0,0,0,0,0,1,0,6,0.857143,1,0,8,12,0,0,0,0,6,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116.162,5.8081,20,8,19,7,0,0,0,86.4386,25.9092,1.29546,1,0.144338,3.8712,1.5,1.62239,6,23.2521,18.75,0.403271,11.6502,0.582512,19.3961,0.969804,19.5951,0.979757,24.88,1.244,11.7086,0.585432,28,102,30,1,124,18,272,514,195,510,8.21993,11.6189,75,2.67857,14.3167,11.0143,75,-8.69879,82.5,5.50714,2.52446,75,165,11.0143,28,75,64.125,64.1465,74.9934,63.8677,63.0592,63.0714,105.496,2.91961,2.92824,2.92779,2.67696,2.93371,2.95075,2.95049,3.4945,1.75463,3.42083,9.12833,27.4175,20.6667,2.58333,6.40578,3.80806,2.68252,1.56295,1.12994,0.288675,0.800722,0.544009,0.383217,0.260491,0.225987,0.144338,5.43782,2.96469,1.55502,0.759449,0.437281,0.144338,0.679727,0.423527,0.222146,0.126575,0.0874561,0.0721688,6.40578,3.80806,2.68252,1.56295,1.12994,0.288675,1.27058,24.334,1.87875,26.5104,15.2451,7.63636,4.78705,4.63636,4.56946,61,37,4.625,0.875,3.3125,13,46,12,0.491667,0.255243,0.125887,0.0319865,1,2,0.75,1.90564,2.3637,4.61204,66.1835,345.903,1.90564,2.96457,1.29879,3.06555,2.37086,1.40461,18.5204,0.755739,1.10261,2.16497,1.29546,25.9092,0.299742,3.02647,0.299742,1.83321,36.6641,0.424164,2.48872,0.424164,3.04644,60.9288,0.70488,1.27549,0.70488,3.14644,62.9288,0.728018,1.17549,0.728017,3.44644,68.9288,0.797431,0.875489,0.797431,3.54644,70.9288,0.820569,0.775489,0.820569,2,0.00000000000000155431,16.8595,16.8649,19.5982,27.4004,16.7953,16.5935,16.5966,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,33.2191,33.2313,39.4333,57.6625,33.0731,32.6148,32.6217,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,6,5,2,1,0,0,0,0,8,7,2,1,0,0,0,0,36,43,1.19444,0.0789283,14.6585,8.44686,8.44686,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,14,27,55,107,219,437,8,14,0,42,0,146,9.00318,10.4002,8.64661,7.54832,3.78955,1.90965,0.588044,0.0633856,10.365,12.899,12.049,9.91227,7.92297,5.75425,3.59479,1.11336,19.4251,34.6202,38.7842,28.6629,25.7062,19.0986,16.107,7.87177,10.6484,13.2066,12.3366,9.63692,7.41173,5.94393,3.75602,1.1845,0.611689,0.595559,0.624412,0.26735,0.986844,0.986844,0,0,0.634164,0.345115,0.287862,0.72959,1.58067,2.37152,0,0,0.726254,0.425414,0.469925,0.671785,1.58798,2.08625,0,0,0.886935,1.00339,0.933415,1.09909,0.978106,1.09734,0,0,0.0917944,0.0393039,0.0765648,0.0120917,0.0153854,0,0,0,0.307185,0.793898,0.982229,1.25966,0.141317,0,0,0,0.395356,0.919454,1.32622,1.30513,0.31318,0,0,0,1.39967,0.799054,1.09605,1.07164,0,0,0,0,1.5,0.666667,0.375,0.08,0.0555556,0,0,0,0,0,0.214286,0.0952381,0.0535714,0.0114286,0.00793651,0,0,0,0,0,0.38246,8.02875,8.003,6.16452,6.1074,6.05464,5.92358,5.88753,5.83058,20.7486,20.6902,20.6474,20.5167,20.4703,20.4146,14.708,14.7014,3.5154,3.467,2.63165,2.57479,2.51583,2.3839,2.35494,2.29649,1.46606,1.20496,1.18344,1.0506,0.968018,0.911744,0.629294,0.411886,9.19719,8.31433,7.46144,6.75485,6.23836,5.07441,4.77988,4.17954,22.2712,21.6669,21.3585,20.1391,19.6619,19.026,14.6092,14.1644,5.06017,4.10423,3.81991,2.99229,2.59957,1.46909,1.16443,0.530318,3.23571,2.43223,2.14938,1.1887,0.999804,0.779794,0.407954,0.174272,2,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,-0.709796,0,1.37332,"105-54-4","ETHYLBUTYRATE","Ethyl butyrate","ethyl butanoate","CCOC(=O)CCC",-1.275,7762,"ethyl butanoate","butanoic acid ethyl ester","ethyl butanoate","ethyl butanoate","ethyl butanoate","butyric acid ethyl ester","InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H21-2H3","OBNCKNCVKJNDBV-UHFFFAOYSA-N","C6H12O2",116.16,"CCCC(=O)OCC","https://pubchem.ncbi.nlm.nih.gov/compound/7762","Blind"
"Row461",0,0,0,0,0,0,0,0,0,0,0,1,0,7,0.875,1,0,9,14,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,130.189,5.6604,23,9,22,8,0,0,0,104.042,29.0875,1.26467,1,0.102062,4.56435,1.54286,1.66055,7,28.3811,24,0.402538,13.3537,0.580595,22.1765,0.964194,22.3887,0.97342,28.496,1.23896,13.4342,0.584096,32,106,34,1,128,20,392,675,296,683,9.48091,14.5258,108,3,17.1095,12.831,108,-11.0489,132,6.41548,2.95171,108,264,12.831,36,108,93.75,93.7799,108.855,93.3924,92.2688,92.2857,150.781,2.95482,2.55449,2.55413,2.35122,2.55891,2.5727,2.57249,3.00914,1.73671,3.57972,9.74472,39.4529,22.1667,2.46296,7.11288,4.30806,3.03608,1.83195,1.18972,0.594861,0.79032,0.538508,0.379509,0.261707,0.198287,0.148715,6.14492,3.46469,1.97047,0.921298,0.49219,0.237035,0.682769,0.433086,0.246309,0.131614,0.0820317,0.0592588,7.11288,4.30806,3.03608,1.83195,1.18972,0.594861,1.29926,27.334,2.03345,32.0041,16.5293,8.63636,5.76732,5.50838,5.53429,83,49,5.44444,0.938272,4.44444,17,63,16,0.492593,0.252235,0.120966,0.051599,0.75,2,0.704428,1.97494,2.58211,4.95494,92.956,535.134,3.16992,3.13436,1.22439,3.25,2.57406,1.496,22.7165,0.693429,1.04793,1.90689,1.26467,29.0875,0.279575,3.25889,0.279575,1.77126,40.739,0.391563,2.7523,0.391563,3.00097,69.0224,0.663409,1.52259,0.663409,3.29466,75.7773,0.728334,1.2289,0.728334,3.76227,86.5321,0.831705,0.761295,0.831705,3.76227,86.5321,0.831705,0.761295,0.831705,2.01532,0.0000000000000019984,21.9547,21.9611,25.2473,34.5095,21.8772,21.634,21.6376,0.5,0.498544,-0.236842,-2.86176,0.517442,0.572254,0.571429,43.4094,43.4238,50.7314,71.8808,43.237,42.6957,42.7039,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,7,6,4,2,1,0,0,0,9,8,5,2,1,0,0,0,45,53,1.17778,0.0902038,16.655,9.38946,9.38946,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,16,31,63,124,253,504,9,16,0,48,0,166,10.171,11.7429,10.3146,8.84201,6.17765,3.56661,1.9519,0.588044,12.0685,15.4296,14.7658,12.057,10.0898,8.66794,6.49649,3.59479,22.2955,40.2357,47.0496,37.9058,28.6674,26.0205,24.3465,16.107,12.374,15.7894,15.0747,11.9334,9.73805,8.60236,6.73359,3.75602,0.662027,0.646779,0.551204,0.508721,0.651821,0.989445,0.989445,0,0.683589,0.484502,0.296303,0.501028,1.13247,1.57102,2.35461,0,0.769291,0.553303,0.401646,0.575789,1.11756,1.55162,2.03765,0,0.89998,0.998209,0.976807,1.01397,1.02526,0.99271,1.11159,0,0.0811171,0.0424553,0.0573472,0.0386017,0.0115624,0.015538,0,0,0.2695,0.596933,1.0369,1.08504,0.585287,0.141692,0,0,0.352056,0.693543,1.23028,1.31174,0.686225,0.318721,0,0,1.25574,0.716884,1.10443,1.01974,0.563231,0,0,0,1.5,0.666667,0.375,0.16,0.0555556,0.0408163,0,0,0,0,0.1875,0.0833334,0.046875,0.02,0.00694444,0.00510204,0,0,0,0,0.349755,8.02875,8.003,6.16482,6.14758,6.05475,5.99633,5.92342,5.85078,20.7491,20.7284,20.6474,20.5794,20.5167,20.4317,20.4146,14.708,3.5154,3.46698,2.63184,2.61641,2.51624,2.46366,2.38321,2.31983,1.21742,1.20489,1.07558,1.05021,0.922834,0.911655,0.629454,0.411885,9.19858,8.32636,7.46479,7.24294,6.27765,5.80438,5,4.51243,22.2732,22.0292,21.3751,20.6611,20.1268,19.2142,19.0239,14.6092,5.06381,4.19094,3.83106,3.4657,2.64088,2.1768,1.36158,0.957133,3.24101,2.60316,2.26574,1.46665,1.19562,0.957102,0.535565,0.320799,2,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,1,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.16992,-0.742189,0,1.72655,"105-66-8","N-PROPYLBUTYRATE","Butanoic acid, propyl ester","Propyl butanoate","CCCOC(=O)CCC",-1.905,7770,"propyl butanoate","butanoic acid propyl ester","propyl butanoate","propyl butanoate","propyl butanoate","butyric acid propyl ester","InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H21-2H3","HUAZGNHGCJGYNP-UHFFFAOYSA-N","C7H14O2",130.18,"CCCC(=O)OCCC","https://pubchem.ncbi.nlm.nih.gov/compound/7770","Blind"
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"Row653",0,0,0,0,1,0,0,0,0,0,0,7,1,3,0.3,1,6,14,4,0,0,0,0,6,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,157.558,11.2541,14,10,14,10,1,0,1,53.303,27.7932,1.98523,3,0.0481125,6.06843,1.66667,1.83463,11,31.3675,23.4,0.303478,10.6853,0.763236,14.5843,1.04174,14.8583,1.06131,17.856,1.27543,12.4765,0.891179,46,145.605,74,6,206.653,22.8333,486,987.161,408,1577.56,9.8611,15.1327,117,2.6,22.7167,17.1333,92.8333,0,122.5,8.56667,1.68643,207,648,7.74286,28.4095,314,76.5,76.3994,94.1824,79.7079,79.0929,79.3408,118.903,2.31985,4.08301,4.08401,3.77852,4.04638,4.05782,4.05791,4.4725,1.72725,3.20466,11.1309,53.4517,28.0123,2.80123,7.56048,4.69838,4.27587,2.91977,2.08653,1.5721,0.756048,0.469838,0.328913,0.208555,0.139102,0.0982564,5.707,2.94168,2.14297,1.23281,0.755896,0.434926,0.5707,0.294168,0.164844,0.0880581,0.0503931,0.0271829,7.22714,4.50593,4.00371,2.74497,1.91757,1.40281,0.882504,33.2644,2.10773,47.8107,21.2193,7.18808,2.77413,1.78028,1.99407,80,42,4.2,0.64,3.68,17,64,12,0.57381,0.307482,0.143394,0.0775984,0.666667,2,0.664386,1.52193,2.22451,5.32556,100.103,623.09,2.37095,3.29901,1.84644,3.79972,2.26154,1.59767,16.5425,0.54403,0.766971,1.70785,1.98523,27.7932,0.521419,1.82213,0.476082,2.37878,33.303,0.624786,1.42857,0.570462,3.09307,43.303,0.812393,0.714286,0.741756,3.52164,49.303,0.924957,0.285714,0.844533,3.6645,51.303,0.962479,0.142857,0.878792,3.6645,51.303,0.962479,0.142857,0.878792,2.24284,1.79176,15.6578,15.636,19.6304,25.6957,16.396,16.2514,16.3328,1.28992,1.30222,-0.305045,-2.66312,0.871664,0.976202,0.873704,30.0256,29.9697,39.5658,54.0545,31.9203,31.5267,31.792,0,0,25.581,0,0,0,0,0,0,0,0,0,25.581,0,0,0,0,0,0,0,13,14,15,16,9,6,0,0,0,38.25,59.625,92.8125,65.8125,60.75,0,0,0,93,365.75,3.9328,3.07539,19.3855,10.1734,10.4948,0,0,0,0,0,4,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,50,114,252,571,1030,10,20,0,72,0,308,13.5602,19.3454,17.9404,14.0375,11.1037,0.223574,0,0,10.3393,14.4519,13.9185,8.96874,4.26587,0.502816,0,0,15.5784,23.274,27.5653,23.6491,12.3681,2.62014,0,0,17.1133,23.7008,22.2861,13.1205,5.32592,0.38324,0,0,0.48466,0.23647,0.0555358,-0.604785,-0.824847,0,0,0,0.388058,0.655573,0.562101,0.373202,0.555691,0,0,0,0.824386,0.82804,0.438881,0.095887,-0.137854,0,0,0,0.089035,0.161603,0.149065,0.302127,0.944986,0,0,0,0.563972,0.800271,0.993632,1.44515,1.93183,0,0,0,0.228344,0.388736,0.865575,0.86857,1.10476,0,0,0,0.745262,0.603573,0.719401,0.52546,0.290396,0,0,0,0.529347,0.826506,1.16238,2.39466,2.90371,0,0,0,2.5,1.11111,0.625,0.462222,0.125,0,0,0,0,0,0.277778,0.123457,0.0694444,0.051358,0.0138889,0,0,0,0,0,0.535926,17.0011,8.05442,7.99917,6.95715,6.30021,6.14773,6.14397,5.84974,22.4559,20.8815,20.728,20.7253,20.43,20.4277,20.2799,15.6559,3.55268,3.45918,3.29586,2.87254,2.75488,2.61408,2.60394,2.31766,1.5318,1.52539,1.23441,1.22879,1.08291,0.688083,0.529332,-0.100246,17.0924,9.46277,8.40415,8,7.29178,7.19698,5.77159,4.75561,23.3415,22.6323,21.8474,21.4946,19.4446,19.2664,18.1603,16.738,5.32788,4.8638,4.06117,3.6755,3.46,2.97885,1.73217,1.14337,4.00555,3.12004,2.75066,1.98743,1.87595,1.79943,1.01439,0.596063,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.80735,-0.576152,0.6,1.60621,"121-73-3","3-CHLORO-NITROBENZENE","1-Chloro-3-nitrobenzene","1-chloro-3-nitrobenzene","[O-][N+](=O)c1cccc(Cl)c1",-2.761,8489,"1-chloro-3-nitro-benzene","1-chloro-3-nitrobenzene","1-chloro-3-nitrobenzene","1-chloro-3-nitrobenzene","1-chloranyl-3-nitro-benzene","1-chloro-3-nitro-benzene","InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H","KMAQZIILEGKYQZ-UHFFFAOYSA-N","C6H4ClNO2",157.55,"C1=CC(=CC(=C1)Cl)[N+](=O)[O-]","https://pubchem.ncbi.nlm.nih.gov/compound/8489","Blind"
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"Row777",0,0,0,1,1,0,0,0,0,0,0,10,3,0,0,0,10,15,5,0,0,0,0,7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,119.124,8.50889,14,9,15,10,2,0,0,53.303,22.0418,1.57442,2,0.0294628,7.04925,2.16,2.18857,9,25.7125,17.5556,0.282597,10.2314,0.730812,13.8157,0.986835,14.1984,1.01417,17.48,1.24857,11.5301,0.823577,46,151,80,8,231,19.5,390,761,373,1154,8.59059,3,79,2.19444,20.5,16.2333,50.5563,4.62666,71.5,8.11667,0.949848,248,994,1.39841,11.9464,540,49.1964,49.2063,54.5676,48.9575,48.7524,48.5028,65.2371,1.96977,5.48415,5.48364,5.18264,5.49674,5.50707,5.5203,5.9033,0.946759,2.00593,5.80481,21.1276,20.3333,2.25926,6.10445,4.46633,3.73552,3.21633,2.68677,1.77904,0.678272,0.446633,0.287348,0.189196,0.127941,0.088952,4.71193,2.71636,1.78721,1.20668,0.778228,0.42663,0.523548,0.271636,0.137478,0.070981,0.0370585,0.0213315,6.10445,4.46633,3.73552,3.21633,2.68677,1.77904,0.814907,28.1603,2.17593,46.2447,14.9197,4.56787,1.59088,0.600791,0.807439,70,32,3.55556,0.493827,1.82716,14,32,6,0.560317,0.332422,0.183991,0.0778667,0.333333,0,0,0.991076,1.89619,5.02791,68.263,397.205,1.97494,3.15813,0.764204,3.80258,2.05833,1.52094,10.4365,0.456082,0.616327,1.52971,1.57442,22.0418,0.41352,2.23294,0.364286,2.00598,28.0837,0.526869,1.80138,0.46414,3.09307,43.303,0.812393,0.714286,0.715669,3.37878,47.303,0.887436,0.428571,0.781777,3.6645,51.303,0.962479,0.142857,0.847885,3.80735,53.303,1,-0.000000000000000888178,0.880939,2.3226,3.3673,11.0731,11.0753,12.3086,14.8914,11.0189,10.9733,10.9166,0.392857,0.391739,-0.215195,-1.42307,0.419905,0.443124,0.471382,21.7532,21.7588,24.8325,31.2058,21.618,21.5034,21.3618,0,10.469,12.619,0,0,0,0,0,0,0,0,10.469,12.619,0,0,21.2917,0,0,0,0,13,17,21,20,15,13,11,0,0,57.375,106.313,151.875,170.859,222.117,281.918,0,0,129,1043.71,8.09075,10.3138,18.5591,9.08713,9.64146,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,23,53,123,285,662,1165,9,20,0,72,10,314,11.416,15.4307,11.0663,5.60294,0.566466,0.0140857,0,0,10.7041,14.8191,12.3518,7.56992,2.29599,0.247412,0,0,15.8502,24.737,24.5697,18.657,8.78428,1.74928,0,0,16.6143,22.5838,18.2557,10.6301,2.85725,0.263222,0,0,0.149864,0.300783,0.0682715,-0.0337195,0,0,0,0,0.612903,0.337694,0.798407,1.12308,0,0,0,0,0.682846,0.595427,0.725661,0.844171,0,0,0,0,0.884572,0.914401,0.986261,1.04982,0,0,0,0,0.0974239,0.0937212,0.0743279,0.0759618,0,0,0,0,0.359097,0.395996,0.614349,0.594196,0,0,0,0,0.4148,0.724281,0.568425,0.314526,0,0,0,0,1.21125,1.01641,1.34583,1.51406,0,0,0,0,1,0.888889,0.319444,0.0972222,0,0,0,0,0,0,0.125,0.111111,0.0399306,0.0121528,0,0,0,0,0,0,0.288194,8.02259,7.04356,6.29632,6.14552,6.13996,5.96632,5.84737,5.8421,20.884,20.7296,20.7282,20.5876,20.4316,20.4302,20.2819,15.5895,3.50591,3.01535,2.75766,2.61266,2.60263,2.40475,2.314,2.30456,1.54301,1.53311,1.42262,1.24629,1.23485,1.09303,0.604606,-0.0314186,9.43369,8.25973,7.96429,7.03076,6.92672,5.00982,4.56937,4.40286,23.1109,21.9558,21.8441,21.0159,19.5374,19.3894,18.2608,15.0659,5.51904,4.51594,4.12485,3.42606,3.2007,1.40931,0.969985,0.677373,4.07821,3.09328,2.73192,2.1832,1.52858,1.23421,1.14956,0.375836,0,0,0,0,0,0,0,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.742189,1,1.69199,"273-53-0","BENZOXAZOLE","Benzoxazole","1,3-benzoxazole","c1[n]c2ccccc2o1",-1.155,9228,"13-benzoxazole","13-benzoxazole","13-benzoxazole","13-benzoxazole","13-benzoxazole","13-benzoxazole","InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","BCMCBBGGLRIHSE-UHFFFAOYSA-N","C7H5NO",119.12,"C1=CC=C2C(=C1)N=CO2","https://pubchem.ncbi.nlm.nih.gov/compound/9228","Blind"
"Row803",0,0,0,0,1,0,0,0,0,0,0,6,1,3,0.333333,0,6,12,6,0,0,0,0,7,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144.578,9.63852,15,9,15,9,1,0,2,58.6034,23.4421,1.56281,2,0.0589256,5.66296,1.74194,1.87614,9,26.799,20,0.33101,10.8477,0.723182,15.0392,1.00261,15.2348,1.01565,18.112,1.20747,13.4239,0.894925,40,121.605,58,5,179.605,19.8333,381,717.383,319,908.667,8.90921,8,90,2.5,19.0667,14.7476,68,0,93.5,7.37381,1.54422,162,487,5.8381,22.1238,247,62.6471,62.2826,70.9592,65.8575,65.3736,66.1986,85.4065,2.1804,3.97705,3.98238,3.85543,3.94162,3.94784,3.93819,4.17944,1.80849,4.23636,8.47272,19.3403,22.179,2.46433,6.69023,4.3257,3.53415,2.71278,1.73736,1.37377,0.743359,0.480633,0.321286,0.226065,0.14478,0.0981267,5.52837,3.16569,2.02736,1.37617,0.751668,0.449252,0.614263,0.351743,0.184305,0.114681,0.062639,0.0320894,6.3569,4.09,3.39806,2.52033,1.60128,1.29521,1.05523,30.7093,2.05584,39.7458,18.5293,6.56002,2.83214,1.68322,2.06432,77,40,4.44444,0.938272,3.33333,16,36,12,0.551852,0.30822,0.136106,0.0784235,1,2,0.704428,1.97494,2.25014,4.98604,81.0049,448.744,2.72548,3.14264,1.83659,3.50326,2.29593,1.50762,12.6828,0.47976,0.68231,1.44891,1.56281,23.4421,0.400013,2.34408,0.374781,2.20624,33.0936,0.564705,1.70065,0.529084,2.97356,44.6034,0.761106,0.933333,0.713096,3.24022,48.6034,0.829361,0.666667,0.777046,3.24022,48.6034,0.829361,0.666667,0.777046,3.24022,48.6034,0.829361,0.666667,0.777046,2.19399,1.79176,14.4233,14.328,16.6501,20.8922,15.3002,15.1679,15.4012,0.980392,1.02899,-0.127891,-2.05421,0.552335,0.616849,0.506852,27.8662,27.627,33.4282,43.8386,30.0481,29.719,30.2956,0,0,22.5619,0,0,0,0,0,0,0,0,0,22.5619,0,0,0,0,0,0,0,11,12,12,14,8,2,0,0,0,32.25,48.375,79.3125,47.25,15.1875,0,0,0,77,263.875,3.42695,2.1071,17.5496,9.17677,9.51947,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,9,20,43,95,207,456,839,9,18,0,62,0,258,12.0369,15.4568,15.5212,10.1274,5.2389,4.9342,0,0,10.8477,14.7922,14.1011,9.30986,3.95044,1.16011,0,0,15.5263,25.2127,28.6408,25.2953,12.5171,5.07597,0,0,16.5688,22.6912,20.8788,14.3776,6.41495,0.807133,0,0,0.301214,0.294307,0.368963,0.61881,0.676406,-2.36115,0,0,0.278172,0.675551,0.920648,0.142485,0.644413,0.207751,0,0,0.739437,0.785961,0.869305,0.565257,0.0423209,-0.0894252,0,0,0.241266,0.2057,0.355643,0.560446,0.554057,2.62038,0,0,0.484143,0.480958,1.0131,2.23547,2.42249,2.28381,0,0,0.408667,0.391633,0.377997,0.466497,1.38898,0.487339,0,0,1.07975,0.508722,0.303156,1.14481,0.87703,0.0671148,0,0,0.649277,0.640627,0.981613,1.55122,1.49943,8.37111,0,0,2,0.888889,0.25,0.342222,0.118056,0,0,0,0,0,0.25,0.111111,0.03125,0.0427778,0.0147569,0,0,0,0,0,0.449896,17.0011,9.00406,6.30883,6.1661,6.148,5.99817,5.85,5.82925,22.4558,20.8891,20.7468,20.7275,20.5742,20.4295,20.4099,20.2747,3.92852,3.29497,2.77726,2.63285,2.618,2.45767,2.32,2.29693,1.68947,1.53992,1.53,1.25195,1.232,1.10516,1.00919,0.284584,17.0909,9.42395,8.40015,7.27057,7.22474,5.90421,4.77526,4.46526,23.2128,22.8401,21.9447,21.8042,20.2939,19.3548,19.1301,18.0681,5.16517,4.53156,3.90893,3.69474,3.26617,1.93282,1.24526,0.84914,3.95949,3.12885,2.60674,2.59225,1.27602,0.988232,0.547013,0.357214,0,1,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.58496,-0.742189,0.666667,3.63814,"352-11-4","P-FLUOROBENZYL CHLORIDE","Benzene, 1-(chloromethyl)-4-fluoro-","1-(Chloromethyl)-4-fluorobenzene","Fc1ccc(CCl)cc1",-2.544,9602,"1-(chloromethyl)-4-fluoro-benzene","1-(chloromethyl)-4-fluorobenzene","1-(chloromethyl)-4-fluorobenzene","1-(chloromethyl)-4-fluorobenzene","1-(chloromethyl)-4-fluoranyl-benzene","1-(chloromethyl)-4-fluoro-benzene","InChI=1S/C7H6ClF/c8-5-6-1-3-7(9)4-2-6/h1-4H5H2","IZXWCDITFDNEBY-UHFFFAOYSA-N","C7H6ClF",144.57,"C1=CC(=CC=C1CCl)F","https://pubchem.ncbi.nlm.nih.gov/compound/9602","Blind"
"Row805",0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,4,10,0,0,0,0,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,90.1888,6.01259,15,5,14,4,0,0,0,58.6034,17.3841,1.15894,0,0.353553,2.07944,1.42857,1.51572,2,10.2887,8,0.5,8.70426,0.580284,13.9765,0.931765,13.9433,0.929555,18.128,1.20853,10.4474,0.696491,14,10.0237,8,0,4.02367,10,74,58.9467,44,33.3333,4.59316,4.24264,20,2,6.41667,5.43333,20,-3.8764,17.5,2.71667,2.09443,20,35,5.43333,10,20,12.8125,12.8079,19.3611,19.8663,19.1786,20.2828,12.5787,2.19061,3.53147,3.53176,3.07346,3.03345,3.08771,2.99981,3.54619,0.726337,0.306456,1.45267,4.22195,7.64815,1.52963,4.12132,2.41421,1.35355,0.707107,0.353553,0,0.824264,0.603553,0.451184,0.353553,0.353553,0,4.63896,3.14626,2.34442,1.22474,0.612372,0,0.927792,0.786566,0.781474,0.612372,0.612372,0,3.88562,2.08088,0.902369,0.471405,0.235702,0,2.3597,19.4853,1.50919,10.6901,7.60964,5.35065,4.35065,4.35065,4.65576,24,16,3.2,0.64,1.6,6,10,4,0.433333,0.2,0.0666667,0,1,2,0.928771,1.52193,1.84644,3.14644,18.4644,62.9288,1.52193,2.29065,0.970951,2.25,2.00193,0.892036,8.59288,0.852652,1.17505,2.34038,1.15894,17.3841,0.29664,2.74795,0.304395,1.42561,21.3841,0.364895,2.48129,0.374435,2.07291,31.0936,0.530577,1.83398,0.544448,2.07291,31.0936,0.530577,1.83398,0.544448,2.07291,31.0936,0.530577,1.83398,0.544448,2.07291,31.0936,0.530577,1.83398,0.544448,1.73205,0.000000000000000444089,5.43532,5.43353,8.03234,5.34389,8.23464,7.95929,8.40157,0.625,0.625399,0.0555555,0.645333,0.0116279,0.0714286,-0.0245901,10.5872,10.5844,16.0091,10.441,16.4576,15.8472,16.8277,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,0,0,0,0,0,0,2,1,0,0,0,0,0,0,15,15,1,0,8.84987,5.61438,5.61438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,7,12,21,36,63,148,5,8,0,20,0,56,8.17823,8.13069,3.76438,1.86739,0.588044,0.0633856,0,0,7.8913,9.55099,7.39641,5.01201,3.59479,1.11336,0,0,13.5061,23.5319,22.2796,13.8508,16.107,7.87177,0,0,11.2669,15.4113,11.1677,5.15426,3.75602,1.1845,0,0,0.377619,0.472004,0.0944632,0.0944632,0,0,0,0,0.601441,0.305073,1.15614,1.72268,0,0,0,0,0.807142,0.702259,1.14374,1.50191,0,0,0,0,0.723614,0.916858,0.371556,0.418008,0,0,0,0,1.18128,1.40108,0.00722706,0,0,0,0,0,0.188666,0.485637,0.119579,0,0,0,0,0,0.610091,1.48044,0.260848,0,0,0,0,0,2.37654,3.16872,0,0,0,0,0,0,0.5,0.222222,0.125,0,0,0,0,0,0,0,0.125,0.0555556,0.03125,0,0,0,0,0,0,0,0.211806,16.002,6.11097,6.108,5.89,5.88903,0,0,0,24.4342,20.6888,20.6875,20.4695,20.467,0,0,0,2.7471,2.578,2.52829,2.36,2.3266,0,0,0,3.01033,1.172,1.17056,0.954,0.949114,0,0,0,16.198,7,6.89617,5,4.90581,0,0,0,24.9161,21.5795,21.3091,19.5795,19.3628,0,0,0,4.26894,3.47,2.53316,1.47,0.797897,0,0,0,3.83128,2.064,1.58236,0.285644,0.064,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,-0.718596,0,1.81696,"352-93-2","DIETHYLSULFIDE","Diethyl sulfide","diethyl sulfide","CCSCC",-1.46,9609,"ethylsulfanylethane","(ethylthio)ethane","ethylsulfanylethane","ethylsulfanylethane","ethylsulfanylethane","(ethylthio)ethane","InChI=1S/C4H10S/c1-3-5-4-2/h3-4H21-2H3","LJSQFQKUNVCTIA-UHFFFAOYSA-N","C4H10S",90.19,"CCSCC","https://pubchem.ncbi.nlm.nih.gov/compound/9609","Blind"
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"Row1217",0,0,0,0,1,0,0,0,0,0,0,7,1,6,0.461538,1,6,17,13,0,0,0,0,10,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,179.221,6.89313,26,13,26,13,1,0,0,122.211,38.8864,1.49563,4,0.0196419,7.86019,1.65957,1.83057,15,47.6058,39.6923,0.298473,16.7599,0.644612,25.3255,0.974057,25.7773,0.991436,32.32,1.24308,17.8647,0.687102,60,182,102,7,293,28.5,1031,1845,903,2599,13.1709,39.8121,258,3.30769,33.3119,23.5548,219,0,335.5,11.7774,2.60917,400,1424,13.0071,54.4429,625,189.631,189.703,227.501,188.311,186.231,185.304,305.18,2.32345,2.95441,2.95413,2.79764,2.95955,2.96728,2.971,3.20243,2.10648,3.87047,10.7403,46.8246,31.6667,2.4359,9.84494,6.11339,5.5326,3.70877,3.04179,1.822,0.757303,0.470261,0.325447,0.206043,0.138263,0.0828181,8.04855,4.09442,2.96293,1.60987,1.1499,0.550416,0.619119,0.314956,0.17429,0.0894375,0.052268,0.0250189,9.84494,6.11339,5.5326,3.70877,3.04179,1.822,0.944867,38.6319,2.43372,70.2742,24.9863,9.9028,4.16777,2.97409,3.17481,144,75,5.76923,0.899408,6.89941,28,152,28,0.566667,0.298581,0.152486,0.0751561,0.75,2,0.569298,1.95006,2.67533,6.08548,208.675,1570.05,2.81507,3.67272,1.98777,4.13655,2.59723,1.77094,22.9014,0.423738,0.6292,1.24358,1.49563,38.8864,0.31819,3.20481,0.304802,2.37239,61.6821,0.504716,2.32805,0.483481,3.50738,91.1919,0.746181,1.19306,0.714787,3.61334,93.9468,0.768723,1.0871,0.73638,3.61334,93.9468,0.768723,1.0871,0.73638,3.61334,93.9468,0.768723,1.0871,0.73638,2.27841,1.79176,30.4389,30.4505,36.5978,48.833,30.2155,29.8998,29.7263,0.642857,0.641011,-0.333616,-2.83434,0.678626,0.729251,0.757096,60.235,60.2599,73.5292,100.5,59.7524,59.0703,58.6955,0,0,36.2135,0,0,0,0,0,0,0,0,0,36.2135,0,0,0,0,0,0,0,17,18,22,22,21,12,10,4,0,42.75,71.875,103.688,109.125,66.9375,86.0625,25.3125,0,152,565.25,3.71875,4.65959,25.2374,13.1487,13.3715,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,30,65,151,331,773,1376,13,26,0,94,0,398,15.4333,21.077,19.3927,17.2794,12.7927,11.0409,5.26511,1.39205,16.1475,21.8613,23.5017,20.7849,17.424,14.5005,10.5337,6.49345,26.907,44.3803,48.4351,53.1906,41.9527,40.5288,33.6011,21.0861,22.3182,30.073,30.7828,25.7291,21.4067,17.4469,11.8215,7.05106,0.509497,0.82662,0.472705,0.0550738,-0.00521504,-0.368219,0.485738,0,0.110183,0.40795,0.0661309,0.665698,0.268958,0.577587,2.86324,0,0.415411,0.621592,0.39102,0.700337,0.639259,0.572908,2.62987,0,0.801576,0.94563,0.874036,1.04174,0.871435,1.17649,1.21645,0,0.120018,0.0509901,0.128448,0.0798808,0.164911,0.0794341,0.0257815,0,0.482973,0.378024,0.90659,0.824351,0.59734,1.53805,0.251427,0,0.888439,0.623814,1.48068,0.950784,1.32769,1.88054,0.526805,0,1.26014,0.419415,1.00582,1.63718,2.104,2.37961,0.107738,0,4,0.88889,1.1875,0.533333,0.340278,0.182041,0.0277778,0,0,0,0.333333,0.0740741,0.0989583,0.0444444,0.0283565,0.0151701,0.00231481,0,0,0,0.596652,8.02886,8.00304,7.02111,6.3171,6.18361,6.15748,5.99966,5.999,20.8978,20.7631,20.7395,20.5918,20.581,20.5789,20.5785,20.4188,3.51597,3.46728,2.97042,2.78588,2.65361,2.62528,2.46963,2.469,1.24759,1.13,1.07493,1.02288,0.999601,0.639216,0.413639,-0.0178304,9.28681,8.6857,8.18123,7.69882,7.58114,7.04722,6,6,23.1865,22.1606,21.9779,21.2655,20.7076,20.5795,20.5795,19.3148,5.2681,4.93869,4.16354,4.05114,3.66062,3.15938,2.47,2.47,4.0105,3.13137,2.90762,2.71209,1.57437,1.44812,1.21373,1.19304,3,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,2,1,0,0,0,0,0,1,2,1,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.08746,-0.74763,0.461538,2.63033,"2655-14-3","N-ME-3,5-DIMETHYLPHENYL CARBAMATE","XMC","3,5-dimethylphenyl methylcarbamate","CNC(=O)Oc1cc(C)cc(C)c1",-2.581,17563,"(35-dimethylphenyl) N-methylcarbamate","N-methylcarbamic acid (35-dimethylphenyl) ester","(35-dimethylphenyl) <I>N</I>-methylcarbamate","(35-dimethylphenyl) N-methylcarbamate","(35-dimethylphenyl) N-methylcarbamate","N-methylcarbamic acid (35-dimethylphenyl) ester","InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H1-3H3(H1112)","CVQODEWAPZVVBU-UHFFFAOYSA-N","C10H13NO2",179.22,"CC1=CC(=CC(=C1)OC(=O)NC)C","https://pubchem.ncbi.nlm.nih.gov/compound/17563","Blind"
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"Row1405",0,0,0,0,2,0,0,0,0,0,0,12,2,6,0.333333,0,12,24,5,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,326.439,14.8382,22,17,23,18,2,0,5,98.1075,31.8687,1.44858,7,0.00378008,11.156,1.72881,1.92752,28,68.5637,57.4118,0.243869,19.2129,0.873313,22.5843,1.02656,22.3279,1.01491,26.592,1.20873,28.2791,1.28542,88,160.025,176,13,286.265,35.6667,2046,2671.14,1950,3188.99,16.6045,104.038,488,3.58824,53.1595,35.7413,369.333,18.3364,672,17.8706,2.32526,932,4262,12.7736,76.5062,2272,325.853,324.756,373.786,361.04,356.861,366.963,334.12,2.04066,3.05341,3.05628,2.91309,2.95379,2.96651,2.93525,3.03139,0.368461,0.479859,4.04318,65.0845,28.3951,1.6703,12.577,8.00291,7.49609,6.42218,4.71138,3.72396,0.739823,0.444606,0.288311,0.188888,0.114912,0.0744791,12.0562,6.48345,5.35384,4.11055,2.48777,1.69403,0.709189,0.360192,0.205917,0.120899,0.0606773,0.0338806,10.9103,7.04066,6.28509,5.12811,3.84249,2.96669,1.08058,63.8946,2.76034,118.665,26.6161,13.3053,5.2434,2.66139,4.10382,222,109,6.41176,0.975779,8.67128,40,296,39,0.60056,0.363434,0.175749,0.0956944,1,2,0.480878,2.14514,2.79081,6.89701,379.55,3365.74,3.96982,4.0632,1.56565,4.67728,2.71803,1.93878,28.2115,0.362898,0.532588,1.10903,1.44858,31.8687,0.324834,3.01086,0.298185,1.98305,43.6271,0.444687,2.47638,0.408204,2.97175,65.3784,0.666396,1.48768,0.611725,3.75444,82.5977,0.84191,0.70499,0.77284,4.27761,94.1075,0.959228,0.181818,0.880533,4.45943,98.1075,1,-0.00000000000000177636,0.91796,2.42311,3.58352,39.1402,38.9998,45.5236,40.2077,43.7851,43.2209,44.5899,3.23529,3.30604,0.142857,2.70194,0.96519,1.23476,0.583039,75.0451,74.6936,90.9043,77.7136,86.605,85.2071,88.5967,0,0,87.3496,0,0,0,0,0,0,0,0,0,87.3496,0,0,0,0,0,0,0,26,34,41,50,47,45,40,30,24,87,150.75,263.25,310.5,405,531.563,603.703,683.438,395,4098.1,10.3749,41.7542,33.8481,17.0781,17.3503,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,56,0,0,0,0,0,18,44,104,252,604,1464,2503,17,36,0,140,0,660,28.1779,46.3558,68.8565,53.597,45.5259,46.7142,39.7958,12.2503,20.2129,30.4258,35.473,29.4841,24.5989,19.7027,11.4787,3.5236,24.3158,38.6316,51.4017,44.9843,38.458,32.349,20.4506,7.38504,38.418,59.9654,76.074,62.7417,52.7731,46.0144,31.0512,9.74139,0.0148275,0.0202318,0.265124,0.180494,0.214811,0.515019,1.30008,1.72475,0.259004,0.171102,0.25421,0.491482,0.702392,0.340482,0.302749,0.618136,0.657383,0.655388,0.700517,0.837496,0.92172,0.678398,0.662905,0.861763,-0.0918722,-0.120615,0.0983847,-0.012629,0.0117133,0.24679,1.0523,1.49813,0.730953,0.977991,1.07985,1.25414,1.26466,1.46976,1.25863,1.20323,0.306059,0.421546,0.394547,0.341366,0.219094,0.217486,0.242853,0.239233,0.800453,1.04086,0.954327,0.806392,0.520512,0.557153,0.568837,0.459221,0.565523,0.783032,0.872521,1.01794,1.01794,1.16336,1.01794,1.01794,4,2.88889,1.6875,1.25778,0.583333,0.404898,0.133681,0.0204082,0,0,0.25,0.180556,0.105469,0.0786111,0.0364583,0.0253061,0.00835503,0.00127551,0,0,0.68603,17.0052,17.0001,17.0001,17.0001,17.0001,6.33125,6.28423,6.18078,22.4609,22.4552,22.4548,22.4542,22.4542,20.908,20.8609,20.7583,3.30431,3.29727,3.29459,3.29159,3.29157,2.79197,2.74507,2.645,1.51877,1.49387,1.25885,1.22929,1.22386,1.19549,1.09076,1.05648,17.1028,17.1027,17.0924,17.0822,17.0821,8.6664,8.28161,7.51438,23.6422,23.4764,23.0962,22.8495,22.8239,22.6267,22.1637,21.8157,5.35667,5.09366,4.45023,4.27518,4.04242,3.93012,3.4336,3.31635,4.28086,4.02561,3.40666,3.21926,3.00353,2.90281,2.42593,2.29657,0,0,0,0,0,0,0,5,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.58496,-0.691923,0.666667,6.50012,"38380-03-9","2,3,3',4',6-PENTACHLOROBIPHENYL","2,3,3',4',6-Pentachlorobiphenyl","2,3,3',4',6-pentachlorobiphenyl","Clc1c(-c2cc(Cl)c(Cl)cc2)c(Cl)ccc1Cl",-7.65,38015,"124-trichloro-3-(34-dichlorophenyl)benzene","124-trichloro-3-(34-dichlorophenyl)benzene","124-trichloro-3-(34-dichlorophenyl)benzene","124-trichloro-3-(34-dichlorophenyl)benzene","124-tris(chloranyl)-3-(34-dichlorophenyl)benzene","124-trichloro-3-(34-dichlorophenyl)benzene","InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H","ARXHIJMGSIYYRZ-UHFFFAOYSA-N","C12H5Cl5",326.4,"C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl","https://pubchem.ncbi.nlm.nih.gov/compound/38015","Blind"
"Row1512",0,0,0,0,1,0,0,0,0,0,0,7,1,4,0.363636,1,6,15,4,0,0,0,0,7,0,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,191.015,12.7343,15,11,15,11,1,0,2,58.6034,26.9519,1.79679,4,0.0392837,6.47389,1.60976,1.80135,14,36.1641,27.2727,0.288627,12.0182,0.801213,15.6902,1.04601,15.7733,1.05155,18.896,1.25973,15.9511,1.06341,52,153.21,92,7,228.306,24.6667,611,1169.54,513,1638.75,10.8334,26.9444,150,2.72727,26.6,19.6286,119,0,163.5,9.81429,1.60236,260,832,9.25317,35.2762,399,100.539,100.281,117.448,109.044,107.635,110.118,124.351,2.43716,3.89,3.89234,3.68112,3.80495,3.82191,3.79455,4.08718,2.46639,3.57259,12.5572,39.7963,28.358,2.578,8.43072,5.10906,4.80338,3.35416,2.6792,1.46275,0.766429,0.46446,0.320225,0.197304,0.141011,0.0812638,6.8553,3.54966,2.77296,1.70935,1.15225,0.540193,0.623209,0.322696,0.184864,0.10055,0.0606446,0.0300107,7.76405,4.72416,4.28402,2.95808,2.20793,1.26898,0.968089,38.1599,2.15979,56.5526,23.2989,8.52446,3.21742,1.92778,2.49334,95,50,4.54545,0.958678,4.52893,20,80,16,0.587121,0.325632,0.158858,0.0674629,1,2,0.628988,1.93626,2.32801,5.61271,128.041,841.906,3.27761,3.43309,1.86763,3.88719,2.28358,1.66885,17.3363,0.494665,0.697852,1.56965,1.79679,26.9519,0.459903,2.1101,0.422981,2.60624,39.0936,0.667088,1.30065,0.613532,3.45656,51.8485,0.884735,0.450326,0.813706,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,3.90689,58.6034,1,0.000000000000000888178,0.919717,2.30278,1.79176,18.8538,18.8044,22.3211,24.0613,20.5573,20.2653,20.7818,1.79412,1.82096,-0.179699,-1.78098,0.903518,1.06616,0.804644,35.9135,35.7878,44.8218,49.9036,40.2111,39.4644,40.7589,0,0,28.7143,0,0,0,0,0,0,0,0,0,28.7143,0,0,0,0,0,0,0,15,17,19,18,15,5,2,0,0,44.25,70.875,102.938,101.25,53.1563,22.7813,0,0,113,448.75,3.97124,3.78574,21.234,11.1655,11.4701,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,11,26,58,136,307,719,1268,11,22,0,82,0,364,15.931,24.8325,26.6198,30.1207,6.74024,7.96147,0.247708,0,11.9179,16.766,17.6534,12.6463,5.24429,2.15862,0.383675,0,16.5732,24.6222,30.6352,27.2681,15.4734,6.40487,1.24192,0,20.4737,29.741,31.7358,22.5076,7.7489,3.03287,0.789324,0,0.19105,0.321959,0.246293,0.038793,0.0104778,-1.89599,0,0,0.0758883,0.236255,0.414068,0.915496,-0.132855,0.534632,0,0,0.739247,0.825467,0.775943,0.493676,0.260123,0.217066,0,0,-0.0357154,0.00761439,-0.0296044,0.705198,-0.0754205,0.88477,0,0,0.684461,0.924695,1.28095,1.19918,1.2952,2.36629,0,0,0.289419,0.369814,0.420736,0.635726,0.167097,0.378591,0,0,0.894919,0.974959,0.75493,0.415802,1.19047,0.888492,0,0,0.505572,0.583494,0.905778,1.90456,1.33432,5.5198,0,0,3,1.55556,1.0625,0.493333,0.236111,0,0,0,0,0,0.3,0.155556,0.10625,0.0493333,0.0236111,0,0,0,0,0,0.63475,17.0021,17.0001,8.02863,7.99917,6.30837,6.16439,6.14773,5.97846,22.457,22.4547,20.8867,20.7456,20.7258,20.5849,20.428,20.4089,3.51526,3.45918,3.29782,3.29389,2.76999,2.62594,2.61331,2.42685,1.55193,1.52625,1.42385,1.22936,1.21419,1.07549,0.650988,0.411845,17.0936,17.0913,9.14098,8.38247,8,7.25073,7.19652,5.31284,23.4841,23.0196,22.4876,21.7677,21.5675,20.7605,19.2806,19.0716,5.2806,4.81857,4.25087,3.88057,3.46,3.0474,2.96034,1.48512,4.12993,3.38616,3.04106,2.59188,2.03373,1.78217,1.35706,0.852659,0,0,0,0,0,0,0,3,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,2,2,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,3,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.90689,-0.0203326,0.545455,2.88672,"50-84-0","2,4-DICHLOROBENZOIC ACID","2,4-Dichlorobenzoic acid","2,4-dichlorobenzoic acid","OC(=O)c1ccc(Cl)cc1Cl",-2.603,5787,"24-dichlorobenzoic acid","24-dichlorobenzoic acid","24-dichlorobenzoic acid","24-dichlorobenzoic acid","24-bis(chloranyl)benzoic acid","24-dichlorobenzoic acid","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H(H1011)","ATCRIUVQKHMXSH-UHFFFAOYSA-N","C7H4Cl2O2",191.01,"C1=CC(=C(C=C1Cl)Cl)C(=O)O","https://pubchem.ncbi.nlm.nih.gov/compound/5787","Blind"
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"Row1889",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",-2.283,15553,"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"
"Row1893",0,0,0,0,1,0,0,0,0,0,0,8,1,3,0.272727,2,6,16,9,0,0,0,0,7,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,171.22,8.561,20,11,20,11,1,0,0,86.4386,36.2578,1.81289,4,0.0416667,6.35611,1.59036,1.78216,13,36.0488,26.9091,0.283426,13.5401,0.677005,19.8392,0.991961,20.166,1.0083,25.136,1.2568,16.4276,0.821382,54,150.444,102,8,325.063,24.5,607,1149.11,509,1647.33,10.7904,29.6816,148,2.69091,26.7833,19.8,120,0,158.5,9.9,1.78209,252,799,10.0119,36.3143,383,80.494,80.4799,110.56,106.97,104.19,108.05,86.1673,2.46072,4.50522,4.50512,3.92808,4.06132,4.11864,4.04238,4.98008,5.28775,3.91102,17.7361,35.1806,31.6574,2.87795,8.48313,4.99902,5.33473,3.16114,2.22068,1.76329,0.771193,0.454456,0.33342,0.197571,0.130628,0.0928049,6.92799,4.64085,3.92294,2.22907,1.41073,0.933668,0.629818,0.421895,0.245184,0.139317,0.0829839,0.0491404,8.31646,4.40279,4.40997,2.6655,1.85741,1.42076,1.26569,40.1875,2.13572,57.0826,22.4441,8.11286,2.56758,1.96671,1.89367,89,47,4.27273,0.661157,4.09917,19,87,15,0.603788,0.301296,0.131551,0.0763901,0.666667,2,0.628988,1.49492,2.25048,5.61843,123.776,831.528,2.84535,3.43795,2.1867,4.00784,2.2473,1.66924,17.3303,0.501108,0.704335,1.60568,1.81289,36.2578,0.419463,2.50904,0.390384,2.63935,52.7871,0.610689,1.68257,0.568354,3.20869,64.1739,0.742422,1.11323,0.690955,3.88418,77.6837,0.898715,0.437744,0.836413,3.88418,77.6837,0.898715,0.437744,0.836413,3.88418,77.6837,0.898715,0.437744,0.836413,2.31769,1.79176,15.2192,15.2167,20.7625,16.2116,20.0439,19.5242,20.2431,1.26786,1.26641,-0.278061,-2.90406,0.690254,0.80068,0.732506,30.0869,30.0839,41.803,35.8629,39.3976,38.2477,39.7537,0,0,27.7048,0,0,0,0,0,0,0,0,0,27.7048,0,0,0,0,0,0,0,16,16,17,19,11,9,0,0,0,44.25,68.625,110.813,86.0625,101.25,0,0,0,110,470.5,4.27727,4.06481,21.1564,11.1747,11.4764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,27,59,142,318,756,1324,11,22,0,86,0,394,20.6775,23.4496,20.4193,16.1886,9.60571,1.65665,0.0563428,0,13.779,19.3549,20.1682,16.0947,10.618,5.10303,0.98965,0,21.1369,35.2277,40.9674,41.4959,30.2128,23.0322,6.99713,0,26.3265,33.6116,33.3788,25.0619,14.838,5.07281,1.05289,0,-0.16261,0.296307,0.166944,0.0406275,-0.200884,0,0,0,0.106703,0.40949,0.458006,0.410709,1.21867,0,0,0,0.588849,0.685382,0.692713,0.720779,0.673288,0,0,0,0.844629,0.487266,0.476285,0.65316,0.51684,0,0,0,1.18981,0.539181,0.705935,0.895709,0.0546216,0,0,0,0.38886,0.343574,0.541848,0.54334,1.57076,0,0,0,0.865224,0.77704,0.827227,1.23181,1.42778,0,0,0,3.25679,0.835231,1.24277,1.94042,0.799043,0,0,0,4,1.55556,0.875,0.6,0.1875,0,0,0,0,0,0.4,0.155556,0.0875,0.06,0.01875,0,0,0,0,0,0.721806,16.0134,7.999,7.99,6.99866,6.31084,6.17102,6.14775,5.99928,24.442,20.8901,20.7504,20.7268,20.5788,20.4289,20.4062,20.2728,3.56229,3.459,2.95702,2.78535,2.65432,2.63,2.51918,2.46928,1.52889,1.25203,1.23106,1.10525,1.00869,0.459,0.434315,-0.00237294,16.6617,8.51847,8,7.64015,7.43224,7.19565,6.80768,6,25.1735,23.049,22.0083,21.7252,20.5795,19.3177,19.1054,18.0341,5.53804,4.90278,3.91268,3.68089,3.46,3.02998,2.47,1.44117,5.13408,3.81965,2.77608,2.52893,1.25097,1.17185,0.812275,0.46,1,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,4,-0.0203326,0.545455,-0.0336993,"1899-94-1","M-METHYLBENZENESULFONAMIDE","m-Toluenesulphonamide","3-methylbenzenesulfonamide","Cc1cc(ccc1)S(N)(=O)=O",-1.341,74697,"3-methylbenzenesulfonamide","3-methylbenzenesulfonamide","3-methylbenzenesulfonamide","3-methylbenzenesulfonamide","3-methylbenzenesulfonamide","3-methylbenzenesulfonamide","InChI=1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(89)10/h2-5H1H3(H28910)","NVZINPVISUVPHW-UHFFFAOYSA-N","C7H9NO2S",171.22,"CC1=CC(=CC=C1)S(=O)(=O)N","https://pubchem.ncbi.nlm.nih.gov/compound/74697","Blind"