path: root/cv/data/csv/RAT_all_pc.csv

SMILES,VP-3,ATSm5,bpol,DPSA-1,RNCG,THSA,C1SP2,RPSA,RNCS,RPCG,SC-3,WPSA-3,ATSp1,SC-4,VCH-5,RHSA,VPC-4,SCH-6,RPCS,FPSA-1,FNSA-1,SCH-7,VCH-6,ALogP,MDEC-33,ECCEN,FPSA-2,MDEC-22,ATSc1,VCH-7,MDEN-23,MDEC-23,FNSA-3,MLogP,TopoPSA,ATSm1,ATSc2,nAtomP,ALogp2,FPSA-3,XLogP,SP-6,TPSA,PNSA-3,PPSA-3,Kier2,ATSc3,VC-3,Kier3,AMR,ATSc4,ATSc5
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InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,4.91873312,43.5204277039,26.4701042175293,129.266311645508,0.227870553731918,611.028869628906,0.0,0.0689906999468803,5.425217628479,0.101270936429501,1.4388321638,15.2693843841553,1802.4521484375,0.0,0.1020620763,0.931009292602539,1.5881097317,0.3770337105,0.99048352241516,0.598479926586151,0.401520103216171,0.580272615,0.1825959086,0.449499994516373,6.0725932121,454.0,0.992788016796112,10.9576883316,0.4915641844,0.1811403036,1.0636591911,16.6691360474,-0.0501370020210743,2.33999991416931,112.3099975586,33.8911132813,-0.2670401037,19.0,0.202050253748894,0.0354491695761681,3.39000010490417,4.6025462151,45.2791519165039,-32.9053192138672,23.2655754089355,7.7091412544,-0.0642090067,0.7206802964,3.7588758469,34.0452003479004,0.1607969254,-0.150938347
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InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1.9044098854,23.4019985199,13.8976564407349,,,,0.0,,,,1.4106836319,,792.0836181641,0.0,0.0340206921,,0.5558583736,0.2041241527,,,,0.4469580054,0.0528985672,-0.496199995279312,3.9505505562,212.0,,1.0,0.4643048942,0.0679118559,0.536342144,3.9973564148,,1.24000000953674,,20.483335495,-0.300445646,8.0,0.246214434504509,,1.74699997901917,2.2349915504,,,,5.1041665077,0.0971638188,0.3551825881,3.0297265053,27.5818004608154,0.1159015447,-0.2671964169
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InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,2.4028153419,16.3838348389,11.0948629379272,132.236740112305,0.335337489843369,387.000579833984,0.0,0.130992233753204,7.02882289886475,0.134866386651993,0.8941739798,9.70208072662354,893.4486694336,0.0,0.0255155191,0.869007766246796,0.7341384292,0.3735969365,3.99791789054871,0.648468434810638,0.351531565189362,0.6481041312,0.110759601,-0.903999984264374,5.1459298134,171.0,0.596706509590149,7.3152799606,0.187851876,0.1448793113,0.0,14.2854290009,-0.0497294925153255,2.55999994277954,39.1599998474,15.1344566345,-0.0718395114,14.0,0.817215979099274,0.0489202812314034,3.03299999237061,2.7731838226,58.335578918457,-22.1463413238525,21.7859706878662,3.5387523174,-0.0220973119,0.3584137559,1.546875,5.84119987487793,-0.0350147001,0.0548895895
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,2.1275522709,38.2806015015,20.7040691375732,,,,2.0,,,,2.058078289,,1058.0140380859,0.0,0.0340206921,,0.5861777067,0.2041241527,,,,0.4071002603,0.0434052013,-0.344099998474121,6.3488483429,356.0,,1.0,0.7326386571,0.050834544,0.8171902299,4.2637066841,,1.46000003814697,162.8099975586,28.0322742462,-0.5320153832,20.0,0.118404813110828,,1.70799994468689,3.3944907188,,,,8.203125,0.3274863064,0.4883407056,5.5514974594,32.3064994812012,-0.1456963718,-0.0514290631
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,1.147998333,17.6600627899,14.2900695800781,62.7193450927734,0.288075983524323,283.754821777344,0.0,0.300256788730621,5.63620090484619,0.172683864831924,0.402368933,9.21719264984131,456.8276062012,0.0,0.0,0.699743211269379,0.2253586203,0.0,0.456176668405533,0.577333390712738,0.422666639089584,0.0,0.0,0.429199993610382,0.0,129.0,0.79025673866272,2.0659797192,0.3610134423,0.0,1.4142135382,1.6329932213,-0.0911525264382362,1.24000000953674,85.4899978638,23.1161251068,-0.1974429637,6.0,0.184212639927864,0.0560517981648445,-0.291000008583069,0.3922589123,121.757972717285,-36.9635162353516,22.7297210693359,7.6388888359,0.0642147288,0.1154320389,5.3254437447,43.9767990112305,3.78514705516864e-05,-0.1747395843
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,6.1664509773,42.1304550171,17.6948623657227,-119.973968505859,0.194431900978088,439.509033203125,2.0,0.144037470221519,4.73984336853027,0.188113421201706,2.1323003769,5.6415228843689,1708.55078125,0.2041241527,0.0372678004,0.85596251487732,5.9447293282,0.3477161527,0.0,0.383172810077667,0.616827189922333,0.6155961156,0.1843327582,2.72370004653931,4.4615421295,235.0,0.549083709716797,3.9654064178,0.5088177323,0.2785022259,0.0,6.9992852211,-0.09075578302145,1.67999994754791,62.6800003052,56.8876953125,-0.1943318993,5.0,7.41854190826416,0.0213978551328182,2.76999998092651,2.4250414371,73.9585723876953,-46.600154876709,10.9871053695679,5.1747918129,-0.0395347066,2.8094694614,2.6592798233,77.7978973388672,-0.0138863428,0.0056502461
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.7735219002,8.3323707581,9.17886257171631,84.9951019287109,0.431352555751801,353.571441650391,0.0,0.0532341524958611,8.57545757293701,0.177004963159561,0.6220084429,6.55475950241089,657.6287231445,0.0,0.0,0.946765840053558,0.4821223915,0.1513747126,5.31753730773926,0.613796591758728,0.38620337843895,0.2821175456,0.0518340394,-0.749899983406067,1.6509636641,108.0,0.430339843034744,8.7809743881,0.0269771013,0.0737416819,0.0,10.6178750992,-0.0329840555787086,2.45000004768372,26.0200004578,11.3599882126,-0.0086602159,11.0,0.562350034713745,0.0469988882541656,3.8529999256134,1.4370442629,19.8803901672363,-12.3179559707642,17.5518207550049,3.1640625,-0.0044759088,0.2628917098,1.6000000238,4.22209978103638,-0.0003328242,-1.93123942153761e-05
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,2.3000113964,16.4278030396,31.4708976745605,257.945587158203,0.268623769283295,320.303100585938,0.0,0.162957742810249,6.26543235778809,0.276905447244644,0.9469234347,6.43327665328979,389.0486450195,0.1443375647,0.0,0.837042272090912,0.8997128606,0.1020620763,0.0,0.837042272090912,0.162957742810249,0.0510310382,0.0456435457,-0.545499980449677,0.0,110.0,1.17907285690308,3.3019273281,0.6665570736,0.0306339432,0.0,0.0,-0.048316229134798,1.46000003814697,57.8100013733,21.1082782745,-0.6016089916,5.0,0.297570258378983,0.0439344011247158,-1.04700005054474,0.7391989231,62.3575134277344,-18.4887180328369,16.8119640350342,4.296875,0.4863361418,0.345816493,2.25,44.0197982788086,-0.2142011374,-0.2685138285
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InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.7995724678,1.1661852598,6.9924488067627,106.290908813477,0.526972889900208,276.297668457031,0.0,0.0661015510559082,10.305700302124,0.216230019927025,0.2886751294,4.66922426223755,300.9817199707,0.0,0.0,0.933898448944092,0.1111111119,0.1020620763,6.52462720870972,0.679634034633636,0.320365995168686,0.1020620763,0.032075014,-0.749899983406067,0.0,45.0,0.390059351921082,6.0836434364,0.026977282,0.0185185187,0.0,3.0418217182,-0.0340495370328426,2.00999999046326,26.0200004578,7.3599882126,-0.0086592343,7.0,0.562350034713745,0.0533444955945015,1.97699999809265,0.2041241527,19.5564136505127,-10.0736951828003,15.7821865081787,2.34375,-0.0044721714,0.0962250456,1.5,4.22209978103638,-0.0003432924,-1.39431194838835e-05
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,2.0084562302,15.0482978821,18.1076908111572,214.739395141602,0.300791144371033,425.201690673828,0.0,0.132470801472664,11.2731065750122,0.168137207627296,0.6910440326,7.82048273086548,691.0792236328,0.0,0.0,0.867529213428497,0.4704259634,0.1020620763,0.660961091518402,0.719063937664032,0.28093609213829,0.0589255653,0.0248451997,-0.51690000295639,1.0,231.0,0.701944708824158,7.298304081,0.2493393272,0.0124225998,0.7559289336,6.5507102013,-0.0532411709427834,2.00999999046326,62.6300010681,17.6289024353,-0.0877894908,8.0,0.267185598611832,0.0325545594096184,0.605000019073486,1.1349679232,64.927848815918,-26.0950698852539,15.9559507369995,7.3024692535,0.0136491721,0.2969234586,5.0399999619,31.8728008270264,-0.073233299,0.0251338445
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InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.2819770575,5.6641840935,10.9320697784424,132.034225463867,0.524178326129913,311.023956298828,0.0,0.12928207218647,12.4947395324707,0.284417122602463,0.5,5.54606103897095,423.320892334,0.0,0.0,0.870717942714691,0.3994404972,0.1020620763,6.35480833053589,0.684816241264343,0.315183728933334,0.0589255653,0.032075014,-0.459399998188019,1.0,69.0,0.507032155990601,6.0836434364,0.0754704624,0.0185185187,0.0,4.7451028824,-0.0388539396226406,2.23000001907349,20.2299995422,9.7744693756,-0.0237307958,6.0,0.211048364639282,0.0434662252664566,2.86899995803833,0.4511844516,46.1800765991211,-13.8787841796875,15.5263109207153,3.239669323,-0.0130141741,0.2253244966,2.0,11.8612003326416,-0.0009560424,-3.3714204619173e-05
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.4629100561,8.7127532959,7.12882804870605,-15.1389665603638,0.542313277721405,295.113891601562,0.0,0.0752305239439011,13.0196857452393,0.240013495087624,0.0,5.11939811706543,156.4429779053,0.0,0.0,0.924769461154938,0.0,0.0,0.996349334716797,0.476280242204666,0.523719727993011,0.0,0.0,0.924300014972687,0.0,24.0,0.296396017074585,0.5,0.281298548,0.0,0.0,0.0,-0.089259959757328,1.35000002384186,9.2299995422,21.1999759674,-0.2410930246,0.0,0.854330480098724,0.0502697341144085,0.833999991416931,0.0,24.007682800293,-28.4847793579102,16.0421562194824,4.0,0.1539126784,0.0,4.0,22.2912998199463,-0.0687064454,0.0152375204
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.0351781845,14.1627397537,12.55006980896,6.64889430999756,0.30444672703743,459.473602294922,0.0,0.0117821954190731,1.6678055524826,0.157541796565056,0.612372458,7.31191825866699,813.4240112305,0.0,0.0,0.98821783065796,0.3922787607,0.1853954047,2.20609831809998,0.507150113582611,0.492849916219711,0.1900199205,0.0598527938,-0.443699985742569,0.9654893875,240.0,0.431068390607834,11.3306121826,0.1100583524,0.0423489958,0.0,10.1704950333,-0.0336453281342983,2.45000004768372,41.4599990845,16.4944458008,-0.0166268162,15.0,0.196869686245918,0.0338232666254044,4.23400020599365,1.6875289679,5.47815227508545,-15.6434535980225,15.7261877059937,5.9149999619,-0.0247409437,0.241202265,3.5,4.74289989471436,-0.0076889838,-0.0368259773
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.7792192698,5.0517430305,12.55006980896,174.422012329102,0.560007393360138,268.587799072266,0.0,0.217033758759499,19.8397769927979,0.296840280294418,0.2886751294,5.87150573730469,237.0107574463,0.0,0.0,0.782966256141663,0.1577350199,0.0,11.5836849212646,0.754230737686157,0.245769262313843,0.0,0.0,-0.736599981784821,0.0,63.0,0.532881319522858,2.3811016083,0.1477639079,0.0,1.0,0.0,-0.0592696331441402,1.46000003814697,52.9000015259,10.2689142227,-0.0637376532,3.0,0.542579531669617,0.0498956851661205,-0.625999987125397,0.1443375647,74.4510040283203,-20.3317832946777,17.1161556243896,5.1428570747,0.0357097611,0.1414213628,5.0,29.2544002532959,-0.0688305199,0.0510735475
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.925825417,13.7676706314,14.4660701751709,71.14990234375,0.337355077266693,272.621185302734,0.0,0.234103322029114,12.7683534622192,0.164832636713982,1.0206207037,3.12235546112061,380.4578857422,0.0,0.0,0.765896677970886,0.269924283,0.0,0.4924575984478,0.599943578243256,0.400056421756744,0.0,0.0,-1.02520000934601,0.25,92.0,0.529894948005676,0.5,0.3318985105,0.0,1.0,2.3094010353,-0.0853760540485382,1.57000005245209,66.8099975586,14.0433835983,-0.0683930963,3.0,1.05103504657745,0.0246435645967722,-0.981000006198883,0.3849001825,83.3291549682617,-30.3896369934082,8.77188491821289,5.625,-0.1062701419,0.3886751235,6.4000000954,39.3218994140625,0.0788701996,-0.101844497
InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,10.0272760391,149.7460632324,54.0569686889648,-224.360336303711,0.0580011978745461,912.556274414062,0.0,0.243016123771667,1.11208784580231,0.0571013428270817,8.4140863419,68.2411117553711,4985.0903320313,1.1547005177,0.0,0.756983876228333,4.5172719955,0.3684996068,0.0,0.406944274902344,0.593055725097656,0.840221405,0.1333066076,-5.20340013504028,22.3068714142,2568.0,2.11741924285889,14.0841579437,1.2663532495,0.26166448,0.0,38.9521408081,-0.105778746306896,2.33999991416931,385.9599914551,93.5135040283,-0.4211253524,56.0,27.0753707885742,0.0469569712877274,1.50600004196167,10.482011795,292.959838867188,-127.51798248291,56.6073837280273,17.40234375,-0.0104725212,2.7256884575,10.3834991455,101.91259765625,-0.1844530702,-0.1856994778
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,1.9951933622,46.0954704285,7.4136209487915,-180.614227294922,0.279274672269821,218.986022949219,1.0,0.397956907749176,6.89562034606934,0.2411278039217,1.108299017,5.69868516921997,663.4755859375,0.0,0.0294627827,0.602043092250824,1.2509508133,0.2810631692,2.17636251449585,0.251724898815155,0.748275101184845,0.4625068605,0.0756222904,1.4213000535965,6.3353829384,82.0,0.327590852975845,0.0,0.4998974502,0.1063735783,0.0,0.0,-0.141514956951141,1.35000002384186,46.5299987793,36.4616661072,-0.2774876654,5.0,2.0200936794281,0.043072197586298,0.917999982833862,0.5078678131,144.752090454102,-51.4743881225586,15.6669998168945,3.1640625,0.224535048,0.6905950308,1.6000000238,41.2304000854492,-0.3401688933,0.0751860663
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.7421741486,20.5513858795,13.7644491195679,,,,0.0,,,,1.1220084429,,801.8438110352,0.0,0.1590206921,,0.7652480006,0.321975261,,,,0.4358579516,0.1598563641,0.392899990081787,2.5250647068,181.0,,1.3103706837,0.3549950123,0.1377664357,0.200000003,5.6937861443,,1.46000003814697,,23.531124115,-0.1796832085,8.0,0.154370412230492,,1.60199999809265,1.7495898008,,,,4.2448978424,-0.037149284,0.4131689966,2.3431952,29.1082000732422,0.1325075626,-0.1125908718
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.476967454,6.8303689957,13.2812767028809,229.009674072266,0.425884425640106,378.150207519531,0.0,0.122995033860207,15.1730098724365,0.151603564620018,0.6755286455,8.09581279754639,493.0061645508,0.0,0.0,0.877004981040955,0.5597395897,0.0680413842,3.57177710533142,0.765559315681458,0.234440669417381,0.1841952801,0.0240562614,-0.159700006246567,1.6509636641,88.0,0.626715660095215,1.6509636641,0.1979091018,0.0477660783,0.0,5.8538007736,-0.0447519682347775,2.11999988555908,35.25,11.1344566345,-0.1021718904,8.0,0.0255040898919106,0.0435447581112385,1.43400001525879,0.7865908742,53.033447265625,-19.2963180541992,18.7757873535156,3.4082839489,0.004476401,0.2957122922,1.9911111593,17.0400009155273,-0.0004573739,-0.0410887003
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,3.2480478287,51.0394058228,8.23924160003662,-174.706130981445,0.181747555732727,460.960845947266,0.0,0.0,12.9360504150391,0.114832863211632,1.3209203482,4.30800580978394,1299.1060791016,0.0,0.0,1.0,1.4093414545,0.1360827684,0.26001638174057,0.310497879981995,0.689502120018005,0.3507329524,0.0481125228,2.97720003128052,5.8963303566,226.0,0.222668036818504,4.9384236336,0.1633336991,0.1331652105,0.0,14.944026947,-0.0764653757214546,2.33999991416931,0.0,46.8510131836,-0.0406811945,12.0,8.86371994018555,0.0202744081616402,5.14400005340576,2.1797955036,0.0,-35.2475433349609,9.3457088470459,5.1041665077,-0.0072940192,0.8496288657,2.8311111927,22.4624004364014,-0.0555689558,0.0211994592
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1.6854308844,25.4038944244,22.5313129425049,223.824462890625,0.18077327311039,435.369842529297,0.0,0.0731701105833054,2.28941130638123,0.120288386940956,1.1051716805,7.83032941818237,820.0318603516,0.0,0.0,0.926829874515533,0.4850176275,0.0680413842,0.0,0.738242506980896,0.261757493019104,0.1642664224,0.0180421956,0.658900022506714,2.3811016083,166.0,1.07193791866302,0.0,0.3607830107,0.0365953594,0.0,1.0745699406,-0.0392408892512321,1.67999994754791,,23.5126934052,-0.3377423584,7.0,0.434149205684662,0.0354865230619907,2.18400001525879,1.7041826248,34.3709869384766,-18.4330463409424,16.6694679260254,5.7777776718,0.3594373465,0.5336657166,4.3878116608,54.185001373291,-0.3961818218,0.2869387567
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.8779042959,10.9928302765,16.0564842224121,142.077270507812,0.261501520872116,231.786483764648,2.0,0.364187568426132,8.90693092346191,0.195351764559746,1.1051716805,6.06669807434082,397.461730957,0.0,0.0,0.635812401771545,0.2272663265,0.0,1.17341792583466,0.694865763187408,0.305134236812592,0.0,0.0,-0.034000001847744,0.3333333433,109.0,0.92234718799591,1.0,0.3595957756,0.0,1.0,2.8284270763,-0.0878439247608185,1.57000005245209,73.1299972534,14.0433835983,-0.1446981877,4.0,0.00115599995478988,0.0456493087112904,-0.247999995946884,0.2721655369,132.765182495117,-32.0236473083496,16.6415328979492,5.625,-0.0191472489,0.3352603912,7.9012346268,39.0854988098145,0.0491924658,-0.2265982926
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,8.2527065277,60.4200325012,32.5257949829102,200.447189331055,0.176106959581375,411.708068847656,0.0,0.339901149272919,3.33519196510315,0.0948407351970673,3.1703650951,17.6293258666992,2335.2333984375,0.321975261,0.0721687824,0.660098850727081,5.722902298,0.4250237346,1.49592483043671,0.660690248012543,0.339309722185135,1.1166452169,0.3382323682,-0.857699990272522,6.8664355278,496.0,1.47233128547668,9.1523694992,0.5226667523,0.7720497251,0.0,20.1967220306,-0.0877061933279037,3.22000002861023,94.8300018311,29.8723449707,-0.1161965132,6.0,0.735649287700653,0.0453184321522713,1.02100002765656,5.8114624023,211.998626708984,-54.702938079834,28.2654113769531,6.25,-0.193211481,2.1662199497,2.4860198498,97.1956024169922,0.0700110421,0.0207771603
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.5908728242,6.3838353157,11.3216562271118,118.953567504883,0.503872752189636,277.647796630859,0.0,0.144370973110199,23.6052951812744,0.246145218610764,0.6969234347,2.70322847366333,232.8346405029,0.0,0.0,0.855629026889801,0.192995429,0.0,0.828280091285706,0.683290004730225,0.316709995269775,0.0,0.0,-0.467200011014938,0.0,54.0,0.40406522154808,0.0,0.1986141056,0.0,1.0,1.0,-0.0620354078710079,1.46000003814697,49.7400016785,10.2689142227,-0.0550663844,3.0,0.218275845050812,0.0256723314523697,-0.628000020980835,0.0,46.8477325439453,-20.1302108764648,8.33055686950684,3.9375,-0.0354104601,0.2857589126,5.0,29.6861991882324,0.0175745916,-0.0552095547
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.1490712017,0.0,4.96882820129395,46.8539428710938,0.540284216403961,277.826965332031,0.0,0.0728321745991707,11.791298866272,0.258305698633194,0.4082483053,4.93083095550537,72.6514968872,0.0,0.0,0.92716783285141,0.0304290317,0.0,7.28665971755981,0.57818078994751,0.42181921005249,0.0,0.0,-1.90120005607605,0.0,19.0,0.329631209373474,0.0,0.1376474202,0.0,0.0,0.0,-0.0681675672531128,1.12999999523163,71.8399963379,7.2689142227,-0.0269949753,2.0,3.61456155776978,0.0549146197736263,-0.968999981880188,0.0,21.8242511749268,-20.4264945983887,16.4552326202393,2.25,-0.0670321435,0.0527046286,4.0,11.4048004150391,0.0252034143,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,1.0364955664,8.494553566,13.2812767028809,165.059097290039,0.265893131494522,372.642547607422,0.0,0.0,10.6012678146362,0.208365708589554,0.5,3.0843780040741,325.4733886719,0.0,0.0,1.0,0.2782413065,0.0,0.471803069114685,0.721471071243286,0.278528928756714,0.0,0.0,-0.499000012874603,0.0,63.0,0.34474989771843,1.6509636641,0.0521444082,0.0,0.0,2.3811016083,-0.031094329431653,1.78999996185303,45.8199996948,10.9089260101,-0.001743435,5.0,0.249000996351242,0.0222117472440004,2.0699999332428,0.0,0.0,-11.5870695114136,8.27704238891602,4.8395061493,-0.0074406834,0.1285548955,3.555555582,30.1527004241943,-0.0075646467,-0.0080539472
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2.9491922855,29.6532897949,11.0948629379272,80.1745376586914,0.246772617101669,356.645568847656,0.0,0.195233911275864,4.69516229629517,0.158551320433617,1.2179063559,9.271803855896,1161.8277587891,0.0,0.0,0.804766058921814,1.0578585863,0.1884117573,1.2515424489975,0.590456426143646,0.409543603658676,0.4216644764,0.0674590394,-1.2775000333786,10.4148330688,224.0,0.723615825176239,6.630592823,0.2674404681,0.1145650819,0.0,17.8327274323,-0.0674693807959557,2.67000007629395,60.1599998474,18.9089260101,-0.0457415208,17.0,1.63200628757477,0.0472095534205437,2.62199997901917,3.3381435871,86.5211791992188,-29.9001865386963,20.9217052459717,4.5918369293,-0.0159832351,0.4869622588,1.9600000381,14.9140996932983,-0.0367313884,-0.1396607757
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,2.0454456806,5.7776479721,12.6436557769775,122.646820068359,0.358532518148422,322.550567626953,0.0,0.0,2.39704155921936,0.101787149906158,0.2041241527,2.76407027244568,418.8477478027,0.0,0.0,1.0,0.1822461784,0.1020620763,1.7248330116272,0.690120279788971,0.309879690408707,0.0721687824,0.1369306445,0.52319997549057,0.0,60.0,0.310499876737595,3.3019273281,0.0928518251,0.0612372421,1.0,0.0,-0.0450202040374279,1.46000003814697,57.9700012207,15.6221981049,-0.0431623422,3.0,0.273738235235214,0.0265676714479923,0.714999973773956,0.3484617174,0.0,-14.5212926864624,8.56941699981689,3.1111111641,-0.0090076579,0.1000000015,1.7999999523,35.2994003295898,0.0120705673,-0.0241726637
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,2.8002884388,23.9931087494,20.0033111572266,232.606079101562,0.222817689180374,465.909301757812,0.0,0.150786727666855,3.45834922790527,0.0797325149178505,1.1380711794,15.3759756088257,1113.4805908203,0.0,0.0,0.849213242530823,0.9453594089,0.1360827684,1.4445903301239,0.711985647678375,0.288014352321625,0.310875237,0.0481125228,-1.60339999198914,5.2693319321,264.0,1.10889935493469,5.4696316719,0.4088894129,0.0714758933,0.0,15.008058548,-0.0534858033061028,2.55999994277954,70.5,20.268913269,-0.2018861622,16.0,2.57089161872864,0.0510826520621777,1.81200003623962,2.5761926174,82.7270965576172,-29.344259262085,28.0258026123047,6.4378700256,-0.0849936381,0.4511844516,3.3217992783,23.0757999420166,0.122728847,-0.0299397744
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,2.4412147999,24.3769435883,14.1244487762451,20.8946590423584,0.244399026036263,425.716796875,0.0,0.108563013374805,0.518266439437866,0.193092212080956,1.10549891,9.02938556671143,926.6545410156,0.0,0.0628882051,0.891436994075775,0.7242456079,0.4110544026,1.48775994777679,0.521876394748688,0.478123635053635,0.6712731719,0.1048371494,-0.1875,2.5250647068,260.0,0.635669529438019,6.8664355278,0.4044744968,0.1207518205,0.5773502588,10.1808624268,-0.0546002462506294,2.00999999046326,76.2600021362,20.4033718109,-0.2083807439,17.0,0.03515625,0.0395911335945129,2.58500003814697,2.8988282681,51.8456153869629,-26.0750255584717,18.9072380065918,4.9382715225,-0.0704851002,0.33573246,2.2907230854,7.40290021896362,0.1649997532,-0.0837858394
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,3.5372452736,30.2314853668,29.4133129119873,,,,1.0,,,,1.5147414207,,1122.1420898438,0.0,0.0712884888,,0.9234279394,0.4857445955,,,,0.5868811607,0.1387334168,-0.440600007772446,1.5503438711,531.0,,8.4376621246,0.9094084501,0.1130208224,1.0259855986,8.8096418381,,1.78999996185303,,29.0867671967,-0.5108087063,14.0,0.19412836432457,,1.02499997615814,3.0179612637,,,,8.3927335739,-0.1927452385,0.5419573188,4.9886622429,57.0368995666504,0.4755373001,-0.1779097766
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,5.3376116753,53.1858177185,26.1133117675781,250.549575805664,0.192374989390373,405.060638427734,2.0,0.310268461704254,3.11185693740845,0.133995652198792,1.7129861116,19.3190383911133,1653.9803466797,0.0,0.1756066531,0.689731538295746,2.1154060364,0.6614602804,4.05806493759155,0.713316142559052,0.286683857440948,1.1645573378,0.285692662,-1.40030002593994,21.3672943115,371.0,1.45216631889343,2.5272619724,0.823289752,0.3830124438,0.0,16.7302055359,-0.0694280341267586,2.67000007629395,74.2200012207,27.6468143463,-0.4327507615,11.0,1.96084010601044,0.0560151673853397,1.0,6.3301935196,182.212249755859,-40.7732009887695,32.8961868286133,5.5,0.1930244118,0.832598269,2.0828402042,52.9067001342773,-0.3824588656,0.4385497868
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.9888892174,24.1393203735,10.4520702362061,-20.5275592803955,0.264956295490265,435.189117431641,0.0,0.0797209739685059,4.99430847167969,0.10936301201582,1.2761423588,9.72111320495605,1160.9301757813,0.0,0.0,0.920279026031494,1.2950687408,0.1360827684,2.45804333686829,0.478295534849167,0.521704435348511,0.3507329524,0.0481125228,-0.0111999996006489,5.2693319321,230.0,0.543010950088501,5.4696316719,0.147421211,0.1063885093,0.0,15.008058548,-0.06522186845541,2.33999991416931,52.0400009155,32.1454849243,-0.0306154899,14.0,0.000125439997646026,0.0434709340333939,2.89199995994568,2.1859381199,37.6991119384766,-30.8426532745361,20.5568943023682,5.1041665077,-0.0716841966,0.6606601477,2.8311111927,19.6753997802734,0.03107352,0.0067678979
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.6666666865,0.0,6.559241771698,75.361442565918,0.16666667163372,258.769989013672,0.0,0.0,2.26430296897888,0.16666667163372,0.0,2.66990303993225,233.8783874512,0.0,0.0,1.0,0.0,0.125,5.38303184509277,0.645614743232727,0.354385256767273,0.0,0.0370370373,0.0,0.0,36.0,0.239231839776039,9.1254653931,0.0,0.0,0.0,0.0,-0.0218861792236567,2.11999988555908,0.0,6.0,0.0,6.0,0.0,0.0398719720542431,4.06199979782104,0.0,0.0,-5.66348600387573,10.3176698684692,2.2222223282,0.0,0.0,1.3333333731,0.0,0.0,0.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,2.7534279823,22.04945755,17.3052768707275,197.657516479492,0.210286468267441,387.097595214844,0.0,0.167794317007065,6.89330720901489,0.143205851316452,1.291742444,11.5306091308594,1097.794921875,0.0,0.0279508494,0.832205712795258,1.0962765217,0.3816482425,5.55351591110229,0.712468028068542,0.287531971931458,0.7153869867,0.1073062196,0.0723000019788742,6.6319756508,197.0,0.942354381084442,1.3103706837,0.2924824357,0.1581195742,0.8772053123,6.9885783195,-0.0457586608827114,2.11999988555908,64.9000015259,17.7999401093,-0.1971859783,14.0,0.00522729009389877,0.0532933063805103,2.33800005912781,3.2300627232,78.048942565918,-21.2844829559326,24.7891960144043,4.0329217911,0.0178938657,0.5443056822,1.7645429373,22.6289005279541,0.0129314642,0.0271307342
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,2.6997411251,34.7267036438,11.6644487380981,-123.966178894043,0.305923640727997,582.710876464844,0.0,0.0384865365922451,7.13542079925537,0.125786408782005,1.3951681852,10.5128231048584,1047.9674072266,0.0,0.0,0.961513459682465,0.9136033058,0.1513747126,0.78325092792511,0.397723585367203,0.602276384830475,0.2912333608,0.0518340394,1.2878999710083,3.0813391209,316.0,0.400227338075638,6.3942670822,0.3158862889,0.0881382301,0.0,13.0106897354,-0.0651031211018562,2.11999988555908,55.0499992371,36.1089019775,-0.0732816905,16.0,1.65868639945984,0.0286235734820366,4.76300001144409,2.3085522652,23.3241901397705,-39.454776763916,17.3468894958496,6.4378700256,-0.0794994906,0.5914160013,3.9958376884,15.7361001968384,0.0107247615,-0.1033821627
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,2.5270764828,20.3844223022,12.0112419128418,-62.6034164428711,0.213544145226479,337.445831298828,0.0,0.186144590377808,1.15548408031464,0.173348411917686,1.1220084429,9.18672847747803,806.7876586914,0.0,0.1224090382,0.813855409622192,0.8431464434,0.321975261,1.27021670341492,0.424506217241287,0.575493812561035,0.4358579516,0.1232447177,0.143500000238419,2.5250647068,181.0,0.575222373008728,1.0,0.360232085,0.1207386926,0.3651483655,3.697726965,-0.0809497833251953,1.24000000953674,,23.8911132813,-0.1616430432,8.0,0.0205922499299049,0.0534376390278339,1.38399994373322,1.7495898008,77.1804428100586,-33.563907623291,22.1566486358643,4.2448978424,-0.0940616503,0.4878836274,2.3431952,27.4755992889404,0.2001555264,-0.1499024779
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.8811339736,11.4906749725,13.6432771682739,127.235481262207,0.342060387134552,284.481201171875,0.0,0.215007126331329,5.36756181716919,0.238686218857765,0.9082483053,5.52022838592529,370.5470275879,0.0,0.0,0.78499287366867,0.376960665,0.0,0.983333110809326,0.675545752048492,0.324454218149185,0.0,0.0,0.90750002861023,0.3333333433,72.0,0.660560071468353,0.0,0.1577514857,0.0,1.0,1.4142135382,-0.0583337545394897,1.46000003814697,76.75,12.6289024353,-0.1129284203,6.0,0.823556244373322,0.0420321226119995,0.92900002002716,0.0,77.9185256958008,-21.14013671875,15.2324295043945,4.760330677,0.0919866711,0.5289589763,4.4800000191,36.1146011352539,-0.0836131647,0.0268922243
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,3.1360704899,38.774936676,15.4544839859009,-11.2810497283936,0.198138728737831,506.208618164062,0.0,0.177000939846039,1.55176067352295,0.168767645955086,1.5099759102,18.9292888641357,1367.1781005859,0.0833333358,0.0,0.822999060153961,1.2197941542,0.1853954047,0.668746888637543,0.490829586982727,0.509170413017273,0.1760310382,0.0598527938,1.69350004196167,1.7507820129,284.0,0.807100474834442,13.8074445724,0.2924395502,0.0614234358,0.0,13.2383785248,-0.066175103187561,2.77999997138977,53.3100013733,29.621679306,-0.2260793746,6.0,2.86794233322144,0.0500349998474121,5.83400011062622,2.5605390072,108.86939239502,-40.7028541564941,30.775426864624,7.3198571205,0.1188134849,0.6168855429,3.8144044876,25.5104999542236,-0.020805357,-0.0066061188
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.8134324551,8.715927124,12.55006980896,155.791564941406,0.459469020366669,325.736236572266,1.0,0.140388712286949,11.7373847961426,0.244436547160149,0.2041241527,6.55709075927734,305.9503173828,0.0,0.0,0.85961127281189,0.1692705303,0.0,6.75929641723633,0.705565392971039,0.294434607028961,0.0,0.0,0.168200001120567,0.0,70.0,0.605546772480011,2.9416828156,0.1589869708,0.0,1.0,0.0,-0.0530655533075333,1.57000005245209,52.9000015259,11.2689142227,-0.0607579574,3.0,0.0282912403345108,0.045664981007576,-0.368999987840652,0.1443375647,53.1981010437012,-20.1083602905273,17.3040294647217,6.125,-0.0140302442,0.1000000015,4.5,35.505500793457,0.026309371,-0.061469011
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,2.7246587276,11.6644620895,30.0413818359375,447.142761230469,0.200716927647591,571.648193359375,0.0,0.0,1.61977887153625,0.0543557703495026,0.2886751294,8.5095682144165,673.7233276367,0.0,0.0,1.0,0.1577350199,0.0,1.0930370092392,0.891099631786346,0.108900383114815,0.0,0.0,-2.54060006141663,0.0,277.0,0.736869156360626,15.1595954895,0.0618683212,0.0,1.0,0.0,-0.0133614484220743,2.45000004768372,32.6699981689,16.4944458008,-0.0366798937,3.0,6.45464849472046,0.0260405335575342,5.05800008773804,0.8270151019,0.0,-7.63804769515991,14.8860235214233,12.071428299,0.0339780115,0.1414213628,11.9289941788,51.1691017150879,-0.0256960653,-0.0023347437
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InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,3.7023487091,35.4911079407,11.0948629379272,-33.9440498352051,0.164554670453072,510.707641601562,0.0,0.0,7.03418159484863,0.17430254817009,1.3277211189,7.8141655921936,1428.9085693359,0.0,0.0,1.0,1.3349584341,0.2347080559,1.77603185176849,0.466767638921738,0.533232390880585,0.5564523935,0.0865562633,-0.0465999990701675,10.6712808609,264.0,0.35937488079071,11.3588514328,0.0651353449,0.1717635095,0.0,23.7199459076,-0.040566761046648,2.89000010490417,45.8199996948,20.9089260101,0.0067114029,19.0,0.00217155995778739,0.0299597308039665,6.95699977874756,4.9366841316,0.0,-20.7177543640137,15.3006639480591,4.7768592834,-0.0227158647,0.5489863157,1.9192003012,2.88579988479614,-0.0147821717,-0.001704326
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InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.2248384953,10.5462961197,7.15524196624756,34.6510963439941,0.365456938743591,296.943695068359,0.0,0.188137501478195,10.2204580307007,0.221953719854355,0.9714044929,6.93697643280029,443.0277099609,0.0,0.0,0.811862468719482,0.4244954586,0.0680413842,4.8757004737854,0.547369122505188,0.452630877494812,0.1753664762,0.0240562614,-1.25680005550385,1.6509636641,99.0,0.537274956703186,1.6509636641,0.1810815632,0.0354054645,0.0,5.8538007736,-0.0776741057634354,1.57000005245209,92.0699996948,14.0433835983,-0.0049813073,11.0,1.57954621315002,0.0518545620143414,1.11899995803833,0.9780956507,68.8124465942383,-28.4097805023193,18.9661235809326,3.5999999046,-0.0401601046,0.2596864402,2.2145328522,9.67249965667725,-0.0179319661,-0.0839555562
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,2.9285049438,21.717086792,17.7181053161621,180.182647705078,0.255763560533524,459.178192138672,1.0,0.118109554052353,9.60439491271973,0.164105772972107,1.1049046516,10.8999633789062,1013.6751098633,0.0,0.0279508494,0.88189047574997,1.0777152777,0.3509164751,3.36533975601196,0.673027992248535,0.326972007751465,0.6916624904,0.1214698255,-0.4408999979496,7.7932705879,182.0,0.77106899023056,4.2842607498,0.1448693424,0.2036590874,0.0,10.8581981659,-0.0451575443148613,2.45000004768372,,16.0799636841,-0.0634071454,7.0,0.194392815232277,0.0402060858905315,2.57299995422363,3.0674676895,61.4966773986816,-23.5123977661133,20.9342994689941,3.785599947,0.0006039949,0.5206701756,1.645714283,22.5443992614746,-0.0574085936,0.0634891316
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.9423072934,8.6719408035,17.3784847259521,213.471252441406,0.35941955447197,415.974578857422,0.0,0.0429608933627605,2.46648669242859,0.177689522504807,0.2886751294,7.3147873878479,408.5389404297,0.0,0.0,0.95703911781311,0.2121320367,0.0,2.80522418022156,0.74556827545166,0.254431694746017,0.0,0.0,1.03400003910065,0.0,61.0,0.556118965148926,0.25,0.1468026787,0.0,0.0,1.0,-0.0298473313450813,1.67999994754791,63.1899986267,14.8477287292,-0.1154682338,3.0,1.06915605068207,0.0387192964553833,1.17799997329712,0.1443375647,18.6728420257568,-12.9730653762817,16.8292427062988,5.1428570747,0.0761703253,0.150000006,5.0,37.1855010986328,-0.0414497964,0.0013738199
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,2.4083600044,47.0218544006,14.9608631134033,7.30688619613647,0.235716879367828,331.250366210938,1.0,0.311689734458923,4.6117959022522,0.192733287811279,1.2071914673,8.98116493225098,940.7757568359,0.0,0.0,0.688310265541077,0.9326856732,0.0833333358,0.654609799385071,0.507591545581818,0.492408454418182,0.1070380881,0.027777778,0.258399993181229,3.7115125656,236.0,0.750792920589447,3.8385195732,0.5166178942,0.0252291188,0.0,10.4897899628,-0.0948999002575874,2.11999988555908,63.5999984741,62.3559684753,-0.2178463191,14.0,0.0667705610394478,0.038778267800808,2.26799988746643,1.4365941286,150.001159667969,-45.6707229614258,18.6621017456055,6.6666665077,-0.0065289247,0.5385837555,4.4236111641,37.6587982177734,0.0049086618,-0.1188640147
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,3.0264139175415,-43.3199462890625,0.5,326.231872558594,0.0,0.0,41.0836524963379,0.500762104988098,0.0,4.7295389175415,91.8749542236,0.0,0.0,1.0,0.0,0.0,26.646110534668,0.433605581521988,0.56639438867569,0.0,0.0,1.07290005683899,0.0,6.0,0.129149556159973,0.0,0.1045923531,0.0,0.0,0.0,-0.0843503773212433,1.35000002384186,0.0,18.4255065918,-0.0697282329,0.0,1.15111446380615,0.0444391779601574,1.51900005340576,0.0,0.0,-27.5177822113037,14.4974765777588,2.0,0.0174320582,0.0,0.0,16.4382991790771,0.0,0.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.9960113168,2.3323705196,7.42565584182739,104.943397521973,0.372716456651688,278.14501953125,0.0,0.15926468372345,5.24720001220703,0.153498813509941,0.4714045227,6.41558837890625,377.2962036133,0.0,0.0,0.84073531627655,0.2886751294,0.0833333358,4.59099769592285,0.658603608608246,0.341396361589432,0.1666666716,0.027777778,-1.49979996681213,1.0,54.0,0.531887948513031,3.9654064178,0.0592666864,0.032075014,0.0,4.2982797623,-0.0574009157717228,1.89999997615814,52.0400009155,8.7199764252,-0.0122258915,8.0,2.24940013885498,0.0586154982447624,0.736000001430511,0.3333333433,52.6903991699219,-18.9902572631836,19.3920841217041,2.5199999809,-0.0292183608,0.1666666716,1.4876033068,8.44419956207275,0.0122258915,-0.0004149812
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,2.4746587276,10.6644620895,27.8549671173096,363.532196044922,0.214513570070267,542.111633300781,0.0,0.0,0.78974324464798,0.0580920092761517,0.2886751294,7.24836111068726,615.3502807617,0.0,0.0,1.0,0.1577350199,0.0,0.95355474948883,0.835292756557465,0.164707258343697,0.0,0.0,-2.2525999546051,0.0,237.0,0.646296858787537,13.1851243973,0.0618683212,0.0,1.0,0.0,-0.0160494856536388,2.33999991416931,32.6699981689,15.4944448471,-0.0366798937,3.0,5.07420682907104,0.0246639382094145,4.48899984359741,0.7386267781,0.0,-8.70061206817627,13.3706073760986,11.0769233704,0.0339780115,0.1414213628,11.0,48.2574996948242,-0.0256960653,-0.0023347437
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,2.7813177109,41.9066085815,15.6984844207764,-3.43855500221252,0.212026298046112,287.781829833984,0.0,0.356539040803909,6.39452600479126,0.114851489663124,0.8563047051,10.1294641494751,681.1306152344,0.0,0.0,0.643460929393768,1.0050933361,0.0,1.50158333778381,0.496155798435211,0.503844201564789,0.0,0.0,-0.241999998688698,3.9654064178,114.0,0.908788442611694,0.200000003,0.4430367947,0.0,0.0,3.6144080162,-0.122886039316654,1.46000003814697,80.9199981689,101.6140594482,-0.0266477242,0.0,0.0585639998316765,0.0506412163376808,-0.272000014781952,0.2682459652,159.458724975586,-54.9596176147461,22.6488056182861,5.6122450829,-0.2430611849,0.3829511106,3.515625,50.472599029541,0.0010676476,0.0024790815
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.6428571343,0.0,5.21282815933228,-53.9464454650879,0.5,238.665679931641,0.0,0.0,36.5765151977539,0.198054999113083,0.0,1.15476655960083,144.7023773193,0.0,0.0,1.0,0.0,0.0,0.336342394351959,0.386983245611191,0.613016784191132,0.0,0.0,1.51180005073547,0.0,14.0,0.13284270465374,1.0,0.0995760635,0.0,0.0,0.0,-0.105217486619949,1.46000003814697,0.0,19.4255065918,-0.0248940159,0.0,2.28553915023804,0.0202728249132633,1.74000000953674,0.0,0.0,-25.1118030548096,4.83842754364014,3.0,-0.0497880317,0.0,4.0,20.6555995941162,0.0248940159,0.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.3780827522,19.6369514465,8.46603488922119,-111.804832458496,0.3819200694561,296.661590576172,0.0,0.0,22.9728851318359,0.173232227563858,0.2886751294,1.38984894752502,433.1496276855,0.0,0.0,1.0,1.7563183308,0.0,0.0,0.311561644077301,0.688438355922699,0.0,0.0,2.49469995498657,0.0,29.0,0.140021786093712,0.5,0.1166672334,0.0,0.0,2.0,-0.102297678589821,1.46000003814697,0.0,100.2289352417,-0.0204532295,0.0,6.2235279083252,0.0157922860234976,3.0550000667572,0.0,0.0,-30.3477916717529,4.68496465682983,3.2000000477,-0.0550944582,0.5669466853,3.0,35.636100769043,-0.0032889203,0.0205029882
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.4241033792,13.5190038681,11.2576560974121,69.8836975097656,0.358369529247284,356.870758056641,0.0,0.0802474543452263,4.26608991622925,0.132277294993401,0.9023689032,6.35684394836426,509.0458679199,0.0,0.0,0.919752538204193,0.4689796865,0.0680413842,0.798708975315094,0.590054631233215,0.409945398569107,0.1554376185,0.0240562614,-0.848299980163574,1.6509636641,122.0,0.571419537067413,1.6509636641,0.2727811337,0.0344681032,0.0,5.8538007736,-0.0581453330814838,1.67999994754791,81.0699996948,15.0433835983,-0.0849080533,11.0,0.719612896442413,0.0422242172062397,1.20899999141693,1.1108185053,31.1366024017334,-22.5608177185059,16.3833065032959,4.296875,-0.0367883742,0.254062295,2.493074894,14.4237003326416,0.0276313797,-0.1123151183
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,3.6600444317,23.8272018433,16.8516902923584,68.8251800537109,0.237119242548943,376.693511962891,2.0,0.264153748750687,8.00217056274414,0.149858996272087,2.0213339329,10.3135499954224,1299.4935302734,0.1666666716,0.0279508494,0.735846281051636,2.0155613422,0.4517239034,3.28866648674011,0.567222774028778,0.432777255773544,0.8414812088,0.1497328281,0.714999973773956,4.842040062,318.0,0.83085423707962,3.7691690922,0.2729824483,0.2171318382,0.0,11.6942844391,-0.0757680684328079,2.45000004768372,77.5400009155,21.6289024353,-0.1089703515,14.0,0.511224985122681,0.0393555574119091,2.60400009155273,3.2930092812,135.22526550293,-38.7870979309082,20.1468486785889,5.080078125,0.0056139356,1.1698194742,2.4921579361,46.2789993286133,-0.0080112731,-0.0041442439
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,4.96320676803589,-207.94921875,0.333333343267441,288.339416503906,0.0,0.0675306096673012,25.6470794677734,0.701427280902863,0.5773502588,2.16502523422241,347.3853149414,0.0,0.0,0.932469367980957,0.0,0.0,14.6471376419067,0.16375344991684,0.83624655008316,0.0,0.0,2.228600025177,0.0,9.0,0.0487242452800274,0.0,0.0976382568,0.0,0.0,0.0,-0.0829407125711441,1.24000000953674,0.0,133.7742767334,-0.0732286945,0.0,4.96665811538696,0.0226424839347601,3.08800005912781,0.0,20.8819046020508,-25.6470375061035,7.00153923034668,1.3333333731,0.0244095642,4.3735890388,,29.7896995544434,0.0,0.0
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.9954339862,1.0,22.1088638305664,218.000686645508,0.354584604501724,281.532409667969,0.0,0.191345259547234,6.34164905548096,0.359123289585114,1.2071068287,4.75202989578247,111.3355560303,0.25,0.0,0.808654725551605,0.5387701392,0.0,0.553937911987305,0.81308525800705,0.186914756894112,0.0,0.0,-0.120600000023842,0.0,34.0,0.708852112293243,0.0,0.4235589206,0.0,0.0,0.0,-0.0521520860493183,1.35000002384186,45.3400001526,14.9738206863,-0.3365569413,4.0,0.0145443603396416,0.0392056442797184,-0.214000001549721,0.0,66.6166763305664,-18.156702041626,13.6494102478027,2.34375,0.2428750694,0.381244421,2.6666667461,26.142599105835,-0.1525516808,0.0344540998
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.8819394112,33.3348693848,30.232105255127,151.52116394043,0.222961068153381,431.3984375,0.0,0.108909450471401,3.07959389686584,0.242115512490273,0.9469234347,8.68237590789795,641.5510864258,0.1443375647,0.0,0.89109057188034,0.8982876539,0.0721687824,2.32965803146362,0.656489968299866,0.343510001897812,0.1742308587,0.0433229357,0.0841000005602837,0.0,162.0,0.891722083091736,6.7755832672,0.4771089852,0.0699819252,0.5,0.0,-0.0669021755456924,1.46000003814697,51.3800010681,37.344833374,-0.3970719278,5.0,0.0070728100836277,0.0370446182787418,0.834999978542328,1.228880167,52.7256927490234,-32.3889541625977,17.9341926574707,5.7777776718,0.3448421955,0.37856552,3.2727272511,55.7243003845215,-0.1142477989,-0.2872263193
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,6.5022182465,89.3111724854,36.3508987426758,-246.912826538086,0.0908154621720314,654.582580566406,0.0,0.20165453851223,0.944007277488708,0.0951677933335304,5.548230648,25.258129119873,3114.677734375,0.8660253882,0.0,0.798345446586609,3.001044035,0.2522912025,0.13394233584404,0.349429428577423,0.650570571422577,0.5275372863,0.0907095671,-2.39330005645752,12.8613319397,832.0,1.09673988819122,9.741686821,0.8043079972,0.179004252,0.0,25.0843715668,-0.10440394282341,2.00999999046326,229.7100067139,61.8479270935,-0.3071333468,35.0,5.7278847694397,0.0375711098313332,1.66100001335144,6.6162452698,165.341384887695,-85.6032943725586,30.8054542541504,10.2849998474,0.0040351944,1.7593774796,6.027700901,57.6535987854004,-0.1400125325,0.0847859234
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,1.8172310591,37.8250007629,28.5644836425781,16.31955909729,0.178247466683388,432.700897216797,0.0,0.142413839697838,1.03048598766327,0.287396132946014,0.9267767072,11.3003368377686,473.2319946289,0.1767766923,0.0,0.857586145401001,0.2906191051,0.0,5.43571138381958,0.516172170639038,0.483827829360962,0.0,0.0,2.20379996299744,0.0,153.0,0.815490245819092,4.1731214523,0.7269182205,0.0,0.0,0.0,-0.0906511098146439,1.24000000953674,54.5699996948,45.8865509033,-0.6004967093,5.0,4.85673427581787,0.0443885922431946,1.60500001907349,0.7178300619,71.8558654785156,-45.7386283874512,22.3965644836426,8.3199996948,0.4202458858,0.1826655418,7.0399999619,56.1287002563477,-0.0550851002,-0.4951970279
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,5.3023819923,56.5798225403,27.405725479126,190.474212646484,0.133460089564323,361.651397705078,0.0,0.387436866760254,2.02202129364014,0.101959869265556,2.3702692986,18.9701461791992,1848.3894042969,0.0680413842,0.1439050585,0.612563133239746,2.7535743713,1.087187767,0.477768540382385,0.661312103271484,0.338687926530838,2.2733900547,0.5832784176,-1.33819997310638,16.2191200256,356.0,1.78626322746277,0.25,0.8500037789,0.9804041982,0.3333333433,6.8923616409,-0.097925640642643,2.11999988555908,147.8800048828,29.312297821,-0.4523516595,10.0,1.79077923297882,0.0544241964817047,-0.252000004053116,5.9466032982,228.739028930664,-57.8143615722656,32.1315269470215,5.75,0.0671673864,1.1032346487,2.1980969906,81.9337005615234,0.0280036498,-0.1260315627
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,10.2356443405,158.1813659668,54.0569686889648,-246.837173461914,0.0622641332447529,720.48193359375,0.0,0.328180849552155,1.48595154285431,0.0515727698802948,8.8105764389,58.981071472168,5111.9252929688,1.1547005177,0.0,0.671819150447845,4.7367959023,0.3379157186,0.0311079621315002,0.384917348623276,0.615082621574402,0.937020421,0.1258635819,-6.12400007247925,0.0,2634.0,2.21750807762146,9.3652629852,1.4375133514,0.2757380307,0.0,37.7282447815,-0.12549002468586,2.11999988555908,426.4200134277,97.0624465942,-0.4494053423,58.0,37.5033760070801,0.051282737404108,0.0160000007599592,10.9210119247,351.952423095703,-134.579818725586,54.9973678588867,17.8752002716,-0.1060537994,2.8324587345,10.52734375,107.041801452637,-0.1964265555,-0.042863775
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,3.3447551727,24.9971122742,26.9173469543457,263.189544677734,0.235096111893654,594.732971191406,0.0,0.0653552412986755,7.04186248779297,0.147186368703842,1.5257834196,15.1066694259644,1349.1912841797,0.0,0.0,0.934644758701324,1.4901270866,0.1666666716,3.01837110519409,0.706806063652039,0.293193966150284,0.1924500912,0.055555556,0.330000013113022,3.3416252136,377.0,0.899207592010498,8.6919021606,0.2187301368,0.0526229776,0.0,15.6241292953,-0.0263863783329725,3.0,30.3299999237,21.0799636841,-0.1278570443,16.0,0.108900003135204,0.0373093672096729,4.0149998664856,2.6602180004,41.5868339538574,-16.7901744842529,23.7406883239746,7.3198571205,0.0145726409,0.8254514337,4.25,35.1859016418457,0.0091959042,-0.0166862477
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.6823779345,1.3320919275,9.83886337280273,136.246505737305,0.520833790302277,263.521240234375,0.0,0.176151156425476,14.1949462890625,0.483215779066086,0.2886751294,4.05337524414062,184.6554260254,0.0,0.0,0.823848843574524,0.2288245559,0.0,14.0569858551025,0.712974369525909,0.287025660276413,0.0,0.0,-0.125900000333786,0.0,29.0,0.365117222070694,0.0,0.0238622297,0.0,0.0,1.0,-0.0387004837393761,1.67999994754791,32.5900001526,7.1344571114,0.0060373195,3.0,0.0158508103340864,0.0396169126033783,0.680999994277954,0.0,56.3447685241699,-12.3789701461792,12.6721038818359,3.2000000477,-0.0113967173,0.1581138819,3.0,24.7532005310059,-0.0061677848,-0.0004039325
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,2.9880821705,20.6607379913,11.0948629379272,25.2954502105713,0.181901723146439,449.664520263672,0.0,0.0,8.26784610748291,0.181909739971161,1.10549891,6.26292848587036,1014.5544433594,0.0,0.0441941731,1.0,1.0403548479,0.3735969365,1.13272154331207,0.528127014636993,0.471872985363007,0.6193464398,0.1538961083,0.409599989652634,5.1459298134,220.0,0.36789932847023,9.7283735275,0.0652766824,0.2186677903,0.0,17.1613941193,-0.0383141525089741,2.55999994277954,45.8199996948,17.9089260101,0.0070146895,15.0,0.16777215898037,0.0309742074459791,5.86100006103516,3.0749483109,0.0,-17.228515625,13.9280023574829,4.3491125107,-0.0229604747,0.4602651,1.9660494328,7.48680019378662,-0.0154758831,-0.0011585662
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.3852037191,7.8306479454,13.2812767028809,198.827651977539,0.402958989143372,321.325592041016,0.0,0.0910244509577751,5.02640676498413,0.144185394048691,0.6910440326,5.76335144042969,493.0433349609,0.0,0.0,0.908975541591644,0.4643459022,0.0680413842,2.63148283958435,0.781224846839905,0.218775168061256,0.1841952801,0.0240562614,-0.159700006246567,1.6509636641,84.0,0.6728395819664,1.6509636641,0.2044445127,0.0477660783,0.0,5.8538007736,-0.0344923660159111,2.11999988555908,35.25,11.1344566345,-0.1009475961,8.0,0.0255040898919106,0.0461199507117271,1.64499998092651,0.8300665021,32.177417755127,-12.1931552886963,16.3035411834717,3.4082839489,-0.0425875671,0.3089255691,1.9911111593,17.0400009155273,0.0604378656,-0.0193949156
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,1.4386278391,13.1624612808,17.4476909637451,213.186492919922,0.319197446107864,354.466491699219,1.0,0.16289909183979,9.89942455291748,0.200870364904404,0.8164966106,6.68970584869385,611.9569702148,0.0,0.0,0.837100923061371,0.3000140488,0.0833333358,2.31514883041382,0.751728475093842,0.24827153980732,0.1178511307,0.027777778,0.126900002360344,0.9654893875,171.0,0.820002019405365,4.2514147758,0.3116502166,0.0237628296,0.0,6.7440257072,-0.0466812364757061,2.23000001907349,41.8199996948,14.9089260101,-0.1619544476,10.0,0.0161036103963852,0.0373088866472244,2.60800004005432,1.1026867628,68.9788589477539,-19.7669525146484,15.7982740402222,5.671875,0.0100350883,0.2425769866,4.1522493362,25.5104007720947,-0.0081020258,-0.0497260652
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,4.9477386475,62.8463554382,6.8928279876709,-260.193084716797,0.137276440858841,560.057922363281,0.0,0.0,9.05314922332764,0.131352126598358,1.5133703947,6.49471664428711,1673.7260742188,0.0,0.0,1.0,2.9152896404,0.1111111119,0.735290765762329,0.267708778381348,0.732291221618652,0.3974833488,0.0416666679,4.4657998085022,11.2405834198,256.0,0.249073952436447,2.4068520069,0.2760066092,0.1625700146,0.0,12.0374526978,-0.0841995850205421,2.11999988555908,0.0,64.2765197754,-0.0372850038,12.0,19.9433689117432,0.0207059103995562,5.33599996566772,2.5357255936,0.0,-47.1566429138184,11.5965089797974,5.5510206223,-0.1382111758,1.0386110544,2.6592798233,33.6935997009277,0.0316603817,0.0380528718
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.612372458,0.0,15.0344839096069,252.650650024414,0.77616161108017,306.194183349609,0.0,0.066587783396244,16.9539222717285,0.123332180082798,1.5606601238,3.3125946521759,208.4387817383,0.3535533845,0.0,0.933412194252014,0.612372458,0.0,0.0,0.885094225406647,0.114905804395676,0.0,0.0,0.981800019741058,0.0,24.0,0.431347578763962,0.0,0.1681716144,0.0,0.0,0.0,-0.0269444268196821,1.89999997615814,9.2299995422,6.7744688988,-0.0867317319,0.0,0.963931262493134,0.0307837408035994,1.32000005245209,0.0,21.8432884216309,-8.83878135681152,10.098219871521,1.6326531172,-0.012809515,1.1123723984,5.3333334923,26.8162994384766,0.0154554388,0.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.9407625794,14.7083244324,14.9632768630981,139.340072631836,0.31678780913353,267.537200927734,0.0,0.263123393058777,11.6470890045166,0.1898432970047,0.402368933,6.04390048980713,377.9402770996,0.0,0.0,0.736876606941223,0.2253586203,0.0,1.25376629829407,0.69189190864563,0.308108121156693,0.0,0.0,0.0143999997526407,0.0,103.0,0.861228406429291,1.1052094698,0.3051886261,0.0,1.4142135382,1.3103706837,-0.0757803842425346,1.35000002384186,85.4899978638,14.4033708572,-0.1880270541,6.0,0.000207360004424118,0.0458499118685722,-0.633000016212463,0.2845177948,95.531997680664,-27.5135231018066,16.6466903686523,6.6942148209,0.1124965847,0.1154320389,4.4444446564,38.9272994995117,-0.0670111775,-0.1059681922
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,4.6474838257,48.5167007446,26.7405185699463,87.4319152832031,0.192262098193169,515.544067382812,0.0,0.200869888067245,7.16730690002441,0.10226733237505,1.4388321638,18.7169532775879,1819.8863525391,0.0,0.1020620763,0.799130082130432,1.5881097317,0.274971664,2.07006216049194,0.567762851715088,0.432237148284912,0.5213470459,0.1369523555,-0.31700000166893,6.0725932121,454.0,1.16467380523682,10.7901973724,0.4949989617,0.1583185345,1.0636591911,16.6691360474,-0.0741283223032951,2.23000001907349,143.5399932861,35.6655807495,-0.2345542759,19.0,0.100488997995853,0.0449716225266457,2.37199997901917,4.5272154808,129.587509155273,-47.8225250244141,29.0126132965088,9.2739229202,-0.0820998996,0.7206802964,4.6463999748,37.5553016662598,0.2029709369,-0.1804349422
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,3.2917823792,25.6607379913,26.7821407318115,239.475128173828,0.229445099830627,593.80908203125,0.0,0.0737340375781059,8.71026992797852,0.153807818889618,1.5257834196,13.4599552154541,1285.783203125,0.0,0.0,0.926265954971313,1.4483487606,0.1666666716,0.725557327270508,0.686775267124176,0.313224762678146,0.1924500912,0.055555556,0.171800002455711,3.3416252136,377.0,0.861003875732422,8.6919021606,0.3053754568,0.0526229776,0.0,15.6241292953,-0.0286909528076649,3.0,23.5499992371,21.4944458008,-0.1490215957,16.0,0.0295152403414249,0.0327507629990578,3.60899996757507,2.6602180004,47.2692947387695,-18.3931484222412,20.9958038330078,7.3198571205,-0.0006861303,0.8139824867,4.25,33.9287986755371,0.0105936294,-0.0235959888
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,4.770172596,62.6620368958,25.2497253417969,29.6402072906494,0.135113060474396,401.970336914062,3.0,0.369065910577774,2.71274590492249,0.11162219196558,2.2756328583,16.4150295257568,1849.8659667969,0.0,0.0,0.630934119224548,1.7903276682,0.2029785514,0.547617316246033,0.523261666297913,0.476738303899765,0.4226050675,0.0709505454,-0.159899994730949,16.7636432648,634.0,1.38957190513611,7.5063047409,0.7555111647,0.1321789026,0.0,17.8811626434,-0.102803699672222,2.77999997138977,116.4199981689,40.7195549011,-0.3224759102,13.0,0.0255680102854967,0.0404409728944302,4.59299993515015,4.2732114792,235.133193969727,-65.4966049194336,25.7650871276855,9.8712816238,0.045283433,0.9627984166,5.3890304565,52.5177993774414,-0.0741009042,-0.1309249103
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.8273502588,0.0,10.6616563796997,174.603912353516,0.874144494533539,254.161483764648,0.0,0.095748893916607,23.5254383087158,0.129341155290604,0.0,2.76395320892334,150.7987365723,0.0,0.1020620763,0.904251098632812,0.0,0.0,3.43927240371704,0.81060129404068,0.189398676156998,0.0,0.0,-0.706900000572205,0.0,20.0,0.352950751781464,4.2426404953,0.1680220217,0.0,0.0,0.0,-0.0390098094940186,1.78999996185303,9.2299995422,5.7744688988,-0.0895852074,0.0,0.499707609415054,0.0349855944514275,0.526000022888184,0.0,26.9125270843506,-10.9646434783936,9.83354187011719,1.4400000572,0.0055741915,0.0,0.6399999857,16.86669921875,0.0,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.1219813824,4.1179227829,6.31924200057983,60.426929473877,0.51353257894516,329.480651855469,0.0,0.0559499599039555,10.0277309417725,0.210716232657433,0.5773502588,5.75970554351807,411.3764648438,0.0,0.0,0.944050014019012,0.3293290138,0.0833333358,6.49809551239014,0.586569666862488,0.413430362939835,0.1666666716,0.027777778,-0.00559999980032444,0.3333333433,58.0,0.345456391572952,3.3019273281,0.067200914,0.0475345477,0.0,5.6568541527,-0.0497585795819759,1.89999997615814,26.0200004578,16.0727424622,-0.0198609494,7.0,3.13599994115066e-05,0.0472857728600502,1.86199998855591,0.3333333433,19.5269622802734,-17.3661231994629,16.5030937194824,2.5199999809,-0.0033725451,0.2852072716,1.7999999523,9.83769989013672,-0.0022152683,-0.0298122633
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,2.4844107628,21.0993919373,23.6173477172852,259.954681396484,0.224789306521416,388.288848876953,0.0,0.28914812207222,7.20196199417114,0.1252251714468,2.3653979301,16.3350391387939,964.8241577148,0.3535533845,0.0,0.710851907730103,1.2175483704,0.0680413842,4.54041910171509,0.737953364849091,0.262046635150909,0.1554376185,0.0240562614,-0.794900000095367,2.9416828156,238.0,1.28349900245667,3.6193993092,0.3083496988,0.0416575223,0.0,10.3251247406,-0.0626463145017624,2.45000004768372,72.7200012207,19.6833953857,-0.0953212976,7.0,0.631866037845612,0.0547480396926403,1.17299997806549,1.7186175585,157.941467285156,-34.2193145751953,29.9050388336182,6.25,-0.0669425428,1.60412395,5.0176000595,43.3166007995605,0.0106438305,0.0709193647
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,2.5232520103,16.2432613373,17.7181053161621,188.421890258789,0.212946712970734,426.545715332031,1.0,0.129474118351936,4.50315141677856,0.127654105424881,0.8951681852,13.1048564910889,899.2380981445,0.0,0.0,0.870525896549225,0.6273564696,0.1701034606,4.84875679016113,0.692272663116455,0.307727366685867,0.2563640773,0.0737416819,-1.50999999046326,2.1822471619,261.0,1.01958978176117,6.932975769,0.2248499244,0.0778678805,0.0,7.8975791931,-0.0507456436753273,2.11999988555908,,17.7999401093,-0.0559251755,8.0,2.28010010719299,0.0545838922262192,3.03500008583069,1.7811859846,63.4405364990234,-24.8646678924561,26.7453556060791,6.0743803978,-0.0752060935,0.3645582497,3.7692308426,26.8635005950928,-0.0189881194,0.0362180881
InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,1.9656997919,29.5326690674,22.1388988494873,177.6533203125,0.209897622466087,390.874145507812,1.0,0.0714948028326035,0.88402533531189,0.180019900202751,1.1467506886,6.07584476470947,713.4119262695,0.0,0.0288675129,0.928505182266235,0.8979076743,0.2073361576,0.0,0.711004018783569,0.288995981216431,0.325655967,0.0562112145,-0.0309999994933605,2.3811016083,187.0,0.966833412647247,0.0,0.4199484885,0.0648296475,3.3988626003,1.3103706837,-0.0461737625300884,1.24000000953674,100.2300033569,20.483335495,-0.2500896454,5.0,0.000960999983362854,0.0342847891151905,-0.688000023365021,1.5545942783,30.0972671508789,-19.4378337860107,14.432915687561,6.0743803978,0.1094938517,0.4806447029,3.0297265053,42.2438011169434,-0.0859729424,0.0367477238
InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.7520113587,0.0,7.80203485488892,99.6285095214844,0.684822261333466,293.806213378906,0.0,0.134846821427345,31.3607597351074,0.18534879386425,0.2041241527,5.05038356781006,152.6629180908,0.0,0.0,0.865153193473816,0.1336306185,0.0,5.08286190032959,0.646685004234314,0.353315025568008,0.0,0.0,0.563000023365021,0.0,25.0,0.350017517805099,0.5,0.2320092916,0.0,0.0,2.0,-0.0872506275773048,1.57000005245209,12.529999733,13.4872226715,-0.088272959,0.0,0.316969007253647,0.0437913574278355,0.611999988555908,0.0,45.7940139770508,-29.6303329467773,14.8715553283691,1.0,-0.0553181469,0.1178511307,0.6399999857,20.056999206543,0.0275864638,0.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.2000000477,2.0,16.5120697021484,151.122085571289,0.412310391664505,296.395233154297,0.0,0.0550259351730347,6.7518105506897,0.20513291656971,0.5690355897,3.61444330215454,367.0934753418,0.0,0.0,0.944974064826965,0.8024922609,0.0,0.464483082294464,0.740905463695526,0.259094536304474,0.0,0.0,0.523400008678436,0.0,36.0,0.485838383436203,0.0,0.1810004413,0.0,0.5,0.0,-0.032875332981348,1.57000005245209,54.4000015259,13.8477287292,-0.1582227051,3.0,0.273947566747665,0.0367399714887142,1.06099998950958,0.0,17.2591247558594,-10.3114919662476,11.5236511230469,3.0612244606,0.127835691,0.35777089,2.6666667461,34.2011985778809,-0.0897039846,0.0295907892
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.8379368186,4.8810300827,8.86482810974121,58.0180168151855,0.402633428573608,232.941940307617,0.0,0.2672478556633,10.5606861114502,0.48702672123909,0.402368933,3.9488513469696,216.9924621582,0.0,0.0456435457,0.7327521443367,0.2059738338,0.2011844665,4.28857326507568,0.591251969337463,0.408748030662537,0.1666666716,0.0390463136,0.336699992418289,0.0,51.0,0.440372437238693,1.0,0.3463466167,0.0166666675,1.0,1.0,-0.0841997936367989,1.24000000953674,58.9700012207,11.0433835983,-0.2556230724,6.0,0.113366886973381,0.0390741564333439,-0.323000013828278,0.25,84.9581069946289,-26.7671203613281,12.4216756820679,2.5199999809,0.1929910034,0.1079784781,1.25,24.3743000030518,-0.1566779613,0.0461367108
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.9892727137,17.6776180267,12.0528631210327,40.3760833740234,0.293269574642181,337.015197753906,0.0,0.0705077946186066,7.49735164642334,0.206829950213432,0.8106172085,4.46604919433594,402.6408996582,0.0,0.0,0.929492175579071,0.2577405572,0.0,0.390271365642548,0.555678904056549,0.444321125745773,0.0,0.0,-0.343699991703033,0.0,116.0,0.522422969341278,1.0,0.1537682265,0.0,2.3784141541,0.8164966106,-0.0622893422842026,1.01999998092651,114.3700027466,16.1233482361,-0.0882842466,9.0,0.118129692971706,0.0339716039597988,1.25399994850159,0.396574229,25.5647106170654,-22.5848636627197,12.3174200057983,6.5088758469,0.0963400677,0.1638801843,5.3254437447,33.7650985717773,-0.1359090507,0.0735425204
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,2.4727921486,44.1249275208,29.5777263641357,145.932769775391,0.110938206315041,275.373962402344,0.0,0.497263878583908,2.60650014877319,0.0621478781104088,1.0,21.5215091705322,1080.9787597656,0.0,0.0,0.502736151218414,0.9239007235,0.0680413842,0.234536036849022,0.633211016654968,0.366789013147354,0.1178511307,0.0111803403,-2.68919992446899,1.5,267.0,2.1690936088562,3.1143274307,0.9799249768,0.0149999997,3.5716524124,5.6696448326,-0.132655844092369,1.12999999523163,169.7700042725,27.8067417145,-0.9413927197,9.0,7.2317967414856,0.0717310532927513,-3.1470000743866,2.7578995228,272.376525878906,-72.6622924804688,39.2907180786133,9.9039783478,1.1719177961,0.4695742726,5.0,49.4850006103516,-1.4226555824,1.3818781376
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,4.8997769356,48.7376441956,31.8037605285645,216.242309570312,0.168481737375259,572.018859863281,2.0,0.135964557528496,6.40075731277466,0.0937473028898239,1.5804176331,18.716215133667,1750.4281005859,0.0,0.0,0.864035427570343,1.623672843,0.1360827684,0.271678596735001,0.663317203521729,0.336682796478271,0.3484617174,0.0535190441,1.45200002193451,6.0696387291,531.0,1.55054092407227,4.022046566,0.5296489596,0.1415390074,0.0,11.498506546,-0.0619554631412029,2.33999991416931,114.5400009155,40.8293952942,-0.3038492501,9.0,2.10830402374268,0.042703203856945,2.47300004959106,2.9630801678,90.0128402709961,-41.0164794921875,28.2708740234375,10.2222223282,0.0705132261,0.8918866515,6.6824455261,72.8536987304688,-0.0825105086,-0.0013790773
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.0789114237,7.9965543747,16.9228973388672,212.183212280273,0.32366344332695,370.053131103516,0.0,0.0,0.514764487743378,0.0892886519432068,0.2041241527,3.09095978736877,332.3535766602,0.0,0.0,1.0,0.1822461784,0.0,1.80735182762146,0.786692917346954,0.213307082653046,0.0,0.0,-0.564000010490417,0.0,70.0,0.396038293838501,2.9416828156,0.058386106,0.0,1.0,0.0,-0.0244980026036501,1.78999996185303,32.6699981689,10.4944448471,-0.0322722085,3.0,0.31809601187706,0.0225717481225729,1.28699994087219,0.1443375647,0.0,-9.06556224822998,8.35274600982666,6.125,0.0289655272,0.1000000015,4.5,35.7020988464355,-0.0212194026,-0.0043146214
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.75,8.1599283218,8.53924179077148,50.9118995666504,0.190814688801765,201.354919433594,0.0,0.427640438079834,10.3182401657104,0.129911124706268,0.8660253882,11.6981735229492,408.9646911621,0.0,0.0,0.572359561920166,0.1875,0.0680413842,5.05231666564941,0.572359561920166,0.427640438079834,0.2041241527,0.015625,0.125400006771088,1.5,63.0,0.834488987922668,0.0,0.2241941839,0.0234375,0.0,0.0,-0.114944949746132,1.12999999523163,107.6399993896,11.1599283218,-0.2190103084,9.0,0.0157251600176096,0.0945216938853264,1.6710000038147,0.6969234347,150.443023681641,-40.4373970031738,33.2525367736816,2.7222223282,0.2561644316,0.1875,2.0,26.099100112915,-0.2287433445,0.0794921294
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,5.33082818984985,72.4319229125977,0.971684873104095,231.524063110352,1.0,0.201067641377449,56.6179008483887,0.373753756284714,0.0,2.97753119468689,39.1578178406,0.0,0.0,0.798932373523712,0.0,0.0,11.1781024932861,0.624972343444824,0.375027656555176,0.0,0.0,-0.182500004768372,0.0,6.0,0.194980651140213,0.0,0.1334899366,0.0,0.0,0.0,-0.0624901913106441,1.57000005245209,17.0699996948,3.7744691372,-0.043237146,1.0,0.033306248486042,0.0354555398225784,0.333999991416931,0.0,58.2677574157715,-18.1091461181641,10.2747249603271,2.0,-0.0235078223,0.0,0.0,11.7182998657227,0.0,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.1029471159,4.2176499367,12.2796564102173,153.833251953125,0.5671706199646,289.060607910156,0.0,0.0747492834925652,13.2449474334717,0.092858575284481,0.2041241527,3.48448443412781,262.8767700195,0.0,0.0,0.925250709056854,0.1822461784,0.1020620763,0.245303258299828,0.746201515197754,0.253798484802246,0.0721687824,0.0456435457,-0.221499994397163,0.0,60.0,0.497168600559235,3.3019273281,0.2465147227,0.0204124153,1.0,0.0,-0.0521574318408966,1.46000003814697,41.9000015259,10.2689142227,-0.1146987528,3.0,0.0490622483193874,0.035700935870409,-0.446000009775162,0.3484617174,23.352668762207,-16.2946739196777,11.1534452438354,3.1111111641,-0.0674794391,0.1000000015,1.7999999523,29.125,0.0658413768,-0.0525126047
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,3.80941390991211,-46.4766235351562,0.623035907745361,169.809722900391,0.0,0.225845813751221,30.8645706176758,0.522070586681366,0.0,2.35718202590942,44.1005363464,0.0,0.0,0.774154186248779,0.0,0.0,16.5990180969238,0.39405769109726,0.60594230890274,0.0,0.0,0.774999976158142,0.0,6.0,0.142790526151657,0.0,0.1615350246,0.0,0.0,0.0,-0.102907471358776,1.35000002384186,0.0,12.2147979736,-0.1050481945,0.0,0.600624978542328,0.048991747200489,1.38199996948242,0.0,49.538990020752,-22.5726222991943,10.7462768554688,2.0,0.0242806822,0.0,0.0,11.5198001861572,0.0,0.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,1.4178307056,11.6604595184,9.70365619659424,59.5532073974609,0.241906017065048,172.602310180664,1.0,0.562346518039703,6.76520299911499,0.191587507724762,1.0837769508,11.8170347213745,593.8272705078,0.0,0.0,0.437653481960297,0.3914659619,0.0680413842,2.98848366737366,0.575502097606659,0.424497902393341,0.1841952801,0.0240562614,-0.799300014972687,2.1025788784,157.0,0.851108372211456,4.5565538406,0.3647789657,0.0354054645,0.0,9.3907413483,-0.110013112425804,2.00999999046326,77.7600021362,16.0978755951,-0.1422719508,13.0,0.638880491256714,0.0759759396314621,1.14100003242493,1.142218709,221.778900146484,-43.3871040344238,29.9634819030762,5.0242214203,-0.0722370446,0.278029114,3.7037036419,22.5919990539551,0.0472131819,0.0136766033
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InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,1.0540925264,1.0,16.9592418670654,,,,0.0,,,,0.2886751294,,59.8969154358,0.0,0.0,,0.2151657343,0.0,,,,0.0,0.0,0.24609999358654,0.0,29.0,,0.0,0.4659658968,0.0,0.0,0.0,,1.24000000953674,35.5299987793,13.9738206863,-0.4458450377,4.0,0.060565210878849,,-0.741999983787537,0.0,,,,3.2000000477,0.3714645207,0.1075828671,3.0,15.5367002487183,-0.1932215989,0.0346191861
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InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.2710175216,1.3320919275,7.51724195480347,121.214744567871,0.654359757900238,299.155212402344,1.0,0.151323407888412,34.9041481018066,0.312191158533096,0.0,6.24099540710449,131.0917053223,0.0,0.0,0.84867662191391,0.0,0.0,21.2559490203857,0.671937704086304,0.328062295913696,0.0,0.0,0.608200013637543,0.0,24.0,0.306050032377243,2.3811016083,0.1385947466,0.0,0.0,0.0,-0.0546107739210129,1.78999996185303,17.0699996948,5.7744688988,-0.0584019609,4.0,0.369907230138779,0.050227914005518,0.816999971866608,0.0,53.3409118652344,-19.2500858306885,17.7051448822021,4.0,-0.0156823099,0.0,4.0,22.2698993682861,0.0135728493,-0.0087859556
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.3121504784,10.1587371826,8.90844917297363,16.576171875,0.243461221456528,317.186248779297,0.0,0.0,11.2392024993896,0.24844266474247,0.7051183581,2.63989424705505,416.3656311035,0.0,0.0,1.0,0.4631568193,0.0833333358,0.89070326089859,0.526130020618439,0.473869979381561,0.1314458549,0.027777778,0.595399975776672,1.0,76.0,0.27381619811058,3.9654064178,0.0651360825,0.0402003787,0.0,4.2982797623,-0.044189065694809,1.89999997615814,45.8199996948,11.9089260101,0.0067154868,9.0,0.354501157999039,0.0262396391481161,3.00600004196167,0.5656411648,0.0,-14.0161638259888,8.3228530883789,3.4082839489,-0.022695167,0.2461550832,1.9911111593,8.38790035247803,-0.0147978775,-0.0017517796
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.5600312352,0.0,3.98441410064697,-144.245056152344,0.382776528596878,158.2119140625,1.0,0.444268971681595,13.026743888855,0.354477733373642,0.6666666865,4.29196548461914,210.1624603271,0.0,0.0,0.555730998516083,0.4370307326,0.0,8.27170276641846,0.246664300560951,0.75333571434021,0.0,0.0,0.965200006961823,1.0,24.0,0.211803808808327,0.0,0.3329547346,0.0,0.0,0.0,-0.14242148399353,1.24000000953674,37.2999992371,22.974445343,-0.1097811535,3.0,0.931611061096191,0.0529550202190876,0.570999979972839,0.0,126.479614257812,-40.5461883544922,15.0758457183838,2.2222223282,-0.1574406773,0.4238583744,3.0,22.619499206543,0.1007444635,0.0
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,2.847889185,24.6576347351,25.3148975372314,119.70817565918,0.21465077996254,519.421203613281,0.0,0.00366330379620194,0.366780638694763,0.241118758916855,1.7721647024,7.43577527999878,1035.4173583984,0.2041241527,0.0,0.996336698532104,1.0882804394,0.0833333358,0.0484798029065132,0.614810168743134,0.385189861059189,0.125,0.027777778,0.260899990797043,0.3333333433,278.0,0.758045673370361,5.0340509415,0.3406746387,0.0518641658,1.0,5.6706829071,-0.0454919971525669,1.78999996185303,84.4199981689,26.9456043243,-0.202354148,10.0,0.0680688098073006,0.0273589342832565,1.03199994564056,1.8101714849,1.90979385375977,-23.7163867950439,14.2630605697632,6.8052930832,0.0962150171,0.7283831835,5.0176000595,39.2720985412598,-0.0052047749,-0.1291757971
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.4479255676,3.8303692341,12.55006980896,179.94319152832,0.387785345315933,359.987670898438,0.0,0.0,2.11292600631714,0.107013434171677,0.2041241527,3.20375895500183,311.3245544434,0.0,0.0,1.0,0.1822461784,0.1020620763,2.29633569717407,0.749929666519165,0.250070363283157,0.0721687824,0.079056941,-0.954599976539612,0.0,60.0,0.315067082643509,6.0836434364,0.0583950058,0.0353553407,1.0,0.0,-0.0247593354433775,1.67999994754791,32.6699981689,9.4944448471,-0.0322024785,3.0,0.911261141300201,0.0247220546007156,0.818000018596649,0.3484617174,0.0,-8.91305541992188,8.89963436126709,3.1111111641,0.0296408515,0.1000000015,1.7999999523,26.8162994384766,-0.0211913623,-0.0050397594
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,2.0644891262,22.2126979828,16.0148620605469,34.769962310791,0.243494555354118,355.126403808594,0.0,0.189186081290245,8.32827281951904,0.160020217299461,0.9927992821,8.13092422485352,745.8540649414,0.0,0.079056941,0.810813903808594,0.6223701239,0.1513747126,3.83025312423706,0.539692878723145,0.460307151079178,0.2323078066,0.0748838112,0.59799998998642,1.1905508041,190.0,0.743635237216949,0.1666666716,0.375253737,0.0663094148,0.7211247683,2.2255091667,-0.0692692771553993,1.24000000953674,131.5700073242,23.8911132813,-0.2565156817,12.0,0.357603996992111,0.0423854067921638,1.09899997711182,1.2557200193,82.8611526489258,-30.3390827178955,18.564281463623,5.7777776718,0.19376643,0.3823123276,3.9600000381,31.4605007171631,-0.2386120856,0.2096194923
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,3.4478490353,47.529006958,12.3944835662842,168.280883789062,0.154761627316475,425.417724609375,0.0,0.263125658035278,2.99923372268677,0.101241655647755,1.772153616,20.8215522766113,1508.5711669922,0.0,0.0,0.736874341964722,1.4956448078,0.1481481493,1.35316324234009,0.645741283893585,0.354258686304092,0.5101297498,0.0572916679,-3.5271999835968,20.435426712,250.0,1.25935971736908,1.7261087894,0.3651044965,0.1337869465,0.0,12.8353767395,-0.0822349488735199,2.33999991416931,138.2200012207,22.9888896942,-0.0350829363,20.0,12.4411401748657,0.0624696090817451,-0.889999985694885,3.7765538692,151.909652709961,-47.4764862060547,36.0654144287109,5.3252596855,0.0194169376,0.6853954196,2.2032001019,27.5804004669189,-0.1845829338,-0.1825183034
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,1.8987532854,10.9971113205,13.118483543396,117.242866516113,0.226301282644272,413.209442138672,0.0,0.040815707296133,1.99287176132202,0.15037402510643,0.4082483053,8.36287498474121,777.1146240234,0.0,0.0,0.959184288978577,0.2757834196,0.2041241527,2.14897155761719,0.636078119277954,0.363921880722046,0.1443375647,0.0641500279,-0.840799987316132,0.3333333433,212.0,0.623896300792694,12.7378730774,0.053954564,0.032075014,0.0,7.1629304886,-0.0270703174173832,2.55999994277954,24.0599994659,14.7199764252,0.000488764,14.0,0.706944644451141,0.0450629182159901,5.67000007629395,1.2844570875,17.583101272583,-11.6616907119751,19.4127674102783,5.7777776718,-0.0334424786,0.1666666716,3.5918366909,6.59999990463257,-0.0025246684,0.0062077288
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.4532631338,3.3320920467,11.6196556091309,159.548889160156,0.441959112882614,301.394683837891,2.0,0.168088242411613,4.51855134963989,0.403482526540756,0.2886751294,4.60465478897095,200.1706085205,0.0,0.0,0.831911742687225,0.0680413842,0.0,3.32451319694519,0.720193982124329,0.279806017875671,0.0,0.0,0.862399995326996,0.0,45.0,0.509300947189331,0.3333333433,0.2728767395,0.0,0.0,1.4142135382,-0.0507784485816956,1.78999996185303,26.2999992371,8.5489377975,-0.1839736402,5.0,0.743733763694763,0.035081684589386,0.955999970436096,0.0,60.8969688415527,-18.3966083526611,12.7098007202148,4.1666665077,0.0750105679,0.0481125228,3.8399999142,26.3542995452881,-0.0217447989,-0.0059406422
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InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,8.6116018295,91.8885192871,73.4192123413086,409.535034179688,0.0690142884850502,701.809997558594,6.0,0.309344410896301,1.10458207130432,0.0462505519390106,4.3673596382,37.3000640869141,2751.7419433594,0.0,0.0,0.690655589103699,2.8680875301,0.0,0.0,0.70151299238205,0.29848700761795,0.0,0.0,-4.60459995269775,18.2536315918,1620.0,3.9892852306366,14.2584552765,1.5874223709,0.0,0.0,35.7020988464,-0.079820804297924,3.44000005722046,288.5100097656,61.9770240784,-0.6847774386,3.0,21.2023410797119,0.0361238121986389,1.73099994659424,4.3334169388,314.340454101562,-81.1099472045898,36.7072257995605,27.5625,0.2175321877,1.8962630033,24.1229667664,161.808502197266,0.1760668904,-1.2608356476
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InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.4140357077,3.6697852612,7.92603492736816,17.6695938110352,0.575069785118103,297.711486816406,1.0,0.070441871881485,12.97389793396,0.286530375480652,0.0,3.45042872428894,248.7437744141,0.0,0.0,0.929558157920837,0.0,0.0,5.2263765335083,0.52758526802063,0.472414702177048,0.0,0.0,0.759199976921082,0.0,38.0,0.247885122895241,1.6509636641,0.1082054749,0.0,0.0,0.0,-0.0390774644911289,1.67999994754791,44.4500007629,12.4877414703,-0.077703312,3.0,0.576384663581848,0.0336383730173111,1.72099995613098,0.0,22.5605621337891,-12.515419960022,10.7734308242798,5.0,0.0275007375,0.0,5.3333334923,30.1049995422363,-0.0035948043,-0.0003865072
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InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,2.8286776543,21.4945526123,21.756519317627,341.906311035156,0.248343825340271,571.617004394531,0.0,0.095374345779419,7.05840492248535,0.0884008780121803,1.0302567482,19.9430313110352,1146.3657226563,0.0,0.0,0.904625654220581,0.7520235777,0.1513747126,2.71438455581665,0.770545840263367,0.229454159736633,0.286596477,0.0518340394,-0.385699987411499,2.7798650265,339.0,1.08171665668488,10.7442169189,0.3738457859,0.0656057596,0.0,15.9827899933,-0.0371787585318089,2.89000010490417,44.4799995422,20.9089260101,-0.1946027875,17.0,0.148764491081238,0.0499480701982975,4.19600009918213,2.497756958,60.2653694152832,-23.492603302002,31.5613040924072,7.6952662468,-0.0024765409,0.4027503729,4.5,29.1723003387451,-0.0096817408,-0.0485791899
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,2.3447663784,10.8303689957,25.4417610168457,269.656585693359,0.247911497950554,372.260711669922,1.0,0.194993793964386,7.4767918586731,0.193568557500839,0.4082483053,8.5028829574585,602.9067382813,0.0,0.0,0.805006206035614,0.0456435457,0.0,0.840070843696594,0.79156345129013,0.208436548709869,0.0,0.0,-3.24729990959167,0.0,239.0,1.05852437019348,15.1595954895,0.2216515243,0.0,0.0,2.2081251144,-0.0488810539245605,2.33999991416931,63.3199996948,15.9089260101,-0.1052054837,3.0,10.5449571609497,0.0397621877491474,2.89299988746643,0.7548463345,90.17138671875,-22.6041679382324,18.3873119354248,11.0769233704,-0.0008996532,0.0645497218,13.0909090042,43.9956016540527,-0.0044787577,-0.0002355302
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,1.0912805796,10.4862394333,9.36203479766846,38.0869026184082,0.353954076766968,233.34684753418,1.0,0.355842500925064,12.7817068099976,0.35262069106102,0.6910440326,6.79640769958496,350.1858825684,0.0,0.0,0.644157469272614,0.2922504842,0.0680413842,2.66146683692932,0.55256974697113,0.44743025302887,0.1841952801,0.0250000004,-0.400299996137619,0.5,84.0,0.543015778064728,1.0,0.327274859,0.0325668864,1.4142135382,2.1491398811,-0.0983852446079254,1.24000000953674,82.3300018311,13.4033708572,-0.2234970629,8.0,0.160240083932877,0.0517916418612003,-0.819000005722046,0.8300665021,128.904388427734,-35.6401748657227,18.7615871429443,3.4082839489,0.2206861079,0.1822461784,1.9911111593,31.1375007629395,-0.2328458875,0.0812979564
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,4.5399398804,31.9962768555,26.9245548248291,265.320617675781,0.2025196403265,548.849548339844,1.0,0.14278082549572,0.686335980892181,0.179089859127998,2.1487748623,15.3817300796509,1568.2294921875,0.2041241527,0.0,0.857219159603119,1.8470489979,0.2347080559,0.304135262966156,0.707195162773132,0.292804837226868,0.3495849371,0.1065865904,0.0992999970912933,4.6760463715,463.0,1.14988088607788,16.3161487579,0.3664600551,0.1474981904,0.0,20.8120422363,-0.0389534682035446,3.32999992370605,46.5299987793,25.3234062195,-0.156364575,7.0,0.0098604904487729,0.0375216826796532,7.44000005722046,3.4289386272,91.4179153442383,-24.9406394958496,24.0239124298096,7.4861111641,-0.1463658214,1.1556156874,4.1587901115,38.6148986816406,0.165558815,-0.0218571331
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,2.5781013966,23.8792247772,19.3361053466797,156.272064208984,0.221474170684814,525.698059082031,1.0,0.173931747674942,5.35492563247681,0.139373287558556,1.5075405836,16.9023723602295,1182.1470947266,0.0,0.0,0.826068222522736,0.7089488506,0.1513747126,2.93214464187622,0.622780919075012,0.377219080924988,0.3020464182,0.0518340394,0.307099997997284,3.5341491699,391.0,0.97909665107727,5.6141929626,0.3494738638,0.0709469616,0.0,12.8350505829,-0.0516869463026524,2.55999994277954,74.0500030518,22.6289024353,-0.1162918806,18.0,0.0943104103207588,0.041735615581274,3.38599991798401,2.2825906277,110.687683105469,-32.8928375244141,26.5599498748779,7.8520407677,-0.0954889879,0.5480108857,5.37890625,53.9188995361328,0.019890802,0.0212162212
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InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,5.1544895172,67.9626083374,41.076587677002,252.502075195312,0.115610256791115,488.756195068359,4.0,0.225013762712479,0.174499794840813,0.110600642859936,2.7260901928,12.4013900756836,1997.9046630859,0.1178511307,0.0,0.774986207485199,2.5170426369,0.0,0.12521667778492,0.700187385082245,0.299812644720078,0.0,0.0,0.717899978160858,8.3237104416,512.0,1.86818873882294,5.4920201302,1.061884284,0.0,0.0,15.4479932785,-0.0642615035176277,2.89000010490417,,34.7812728882,-0.586754024,7.0,0.515380382537842,0.0311798341572285,1.22800004482269,3.95794034,141.908157348633,-40.5274391174316,19.6640110015869,11.039481163,0.0344698429,1.3077707291,6.491083622,103.52619934082,0.2223183662,-0.3413043916
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,1.3898867369,9.4634742737,11.9816560745239,119.609992980957,0.254487782716751,341.342407226562,0.0,0.0,1.84383988380432,0.170945376157761,0.4082483053,3.20899486541748,367.2816162109,0.0,0.0,1.0,0.3125137389,0.0833333358,0.2849280834198,0.675205290317535,0.324794709682465,0.1178511307,0.0500000007,-0.486900001764297,0.0,90.0,0.389467805624008,3.5327756405,0.1277876347,0.0447213612,2.3094010353,0.0,-0.0422335565090179,1.24000000953674,65.3399963379,12.9888906479,-0.0815860629,3.0,0.237071603536606,0.027541559189558,-0.017000000923872,0.7458122969,0.0,-14.4161043167114,9.40110206604004,4.0,0.1073791385,0.200000003,2.2857143879,33.8841018676758,-0.1007899791,0.0290541705
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.2857142687,0.0,1.67999994754791,-252.701141357422,0.25,264.966125488281,2.0,0.044240977615118,16.4284343719482,0.5,0.6666666865,0.720019280910492,374.5420227051,0.0,0.0,0.955759048461914,1.4578629732,0.0,2.64168667793274,0.044240977615118,0.955759048461914,0.0,0.0,2.42880010604858,1.0,24.0,0.0187365785241127,0.0,0.1345217228,0.0,0.0,0.0,-0.101193822920322,1.24000000953674,0.0,36.8510131836,-0.0448405743,2.0,5.89906930923462,0.00936828926205635,3.02600002288818,0.0,12.2649736404419,-28.0540733337402,2.59718108177185,2.2222223282,-0.0672608614,0.6428571343,3.0,30.9454002380371,0.0448405743,0.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,2.872934103,16.3323707581,16.1713123321533,219.899841308594,0.281612873077393,447.489562988281,0.0,0.0957587733864784,8.18635940551758,0.115643985569477,1.2761423588,11.048038482666,1078.5830078125,0.0,0.0,0.90424120426178,1.2087961435,0.1360827684,1.89824509620667,0.722175538539886,0.277824431657791,0.3507329524,0.0481125228,-0.215800002217293,5.2693319321,230.0,0.775034129619598,5.4696316719,0.0538342781,0.0999465585,0.0,15.008058548,-0.0368461795151234,2.77999997138977,52.0400009155,16.7199764252,-0.0175249241,14.0,0.0465696416795254,0.045111570507288,3.34599995613098,2.1859381199,47.3889617919922,-18.2343826293945,22.3247489929199,5.1041665077,-0.0083366428,0.6220084429,2.8311111927,19.4484004974365,-0.0010151088,0.000221393
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,3.0249681473,35.985660553,21.5064830780029,72.3185653686523,0.185992956161499,384.194732666016,0.0,0.370655059814453,1.90157556533813,0.181154012680054,1.0,18.7605991363525,1240.6999511719,0.0,0.0,0.629344940185547,0.9358566999,0.1360827684,3.37835049629211,0.559232115745544,0.440767914056778,0.2710175216,0.0481125228,-1.37320005893707,5.2693319321,436.0,1.04166126251221,7.4118709564,0.8480498195,0.0652146935,0.0,16.7841434479,-0.0844428762793541,2.55999994277954,77.3199996948,25.8178520203,-0.5536971092,20.0,1.8856782913208,0.0503409467637539,6.3899998664856,3.2789947987,226.272933959961,-51.5496444702148,30.7315196990967,9.3333330154,0.082265377,0.4136172533,4.75,29.5146007537842,0.2273168415,-0.3595937788
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.6586892605,6.0,8.74565601348877,56.1566886901855,0.123182572424412,345.358489990234,0.0,0.0,1.73939263820648,0.125589475035667,0.3333333433,4.30084991455078,575.8717651367,0.0,0.0,1.0,0.3849001825,0.1666666716,2.72550868988037,0.581302046775818,0.418697983026505,0.2357022613,0.055555556,0.0,1.0,90.0,0.288646668195724,11.6786317825,0.0,0.0641500279,0.0,8.5965595245,-0.0231663528829813,2.55999994277954,0.0,10.0,0.0,10.0,0.0,0.0360590294003487,5.93800020217896,1.1401194334,0.0,-8.00069618225098,12.4532918930054,2.9387755394,0.0,0.1666666716,1.3827160597,0.0,0.0,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,6.28882789611816,109.994827270508,1.0,153.595962524414,0.0,0.221104368567467,43.6011428833008,0.187773495912552,0.0,1.85060954093933,43.9687728882,0.0,0.0,0.778895616531372,0.0,0.0,2.78726530075073,0.778895616531372,0.221104368567467,0.0,0.0,-0.130899995565414,0.0,6.0,0.292839676141739,1.0,0.1817328781,0.0,0.0,0.0,-0.0831281170248985,1.57000005245209,12.529999733,3.7744691372,-0.090866439,0.0,0.0171348098665476,0.0475897826254368,-0.189999997615814,0.0,43.6011428833008,-16.3926258087158,9.38456726074219,0.2222222239,0.0,0.0,0.0,11.0434999465942,0.0,0.0
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,5.1489524841,56.3021469116,38.2025871276855,216.444412231445,0.157188579440117,462.9130859375,2.0,0.240615740418434,3.18282866477966,0.121882624924183,2.535759449,10.6369113922119,1783.0397949219,0.1666666716,0.0,0.759384274482727,2.5934045315,0.0,0.160987854003906,0.67753279209137,0.322467237710953,0.0,0.0,0.391999989748001,7.1753926277,423.0,1.6334775686264,5.4920201302,0.8708913326,0.0,0.0,14.7560434341,-0.0655494630336761,2.77999997138977,93.1399993896,31.0068016052,-0.4504339397,5.0,0.153663992881775,0.0286246240139008,1.02699995040894,3.7378242016,146.676956176758,-39.9583015441895,17.4492855072021,9.467455864,0.0119366916,1.3072375059,5.517701149,94.714599609375,0.0978848562,-0.145314768
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.6910440326,0.0,10.6616563796997,209.541488647461,0.805164992809296,268.233734130859,0.0,0.126417979598045,31.2538433074951,0.17561212182045,0.2041241527,3.62139630317688,135.3748168945,0.0,0.0,0.873582005500793,0.1178511307,0.0,3.07617974281311,0.841216742992401,0.158783257007599,0.0,0.0,-0.42960000038147,0.0,25.0,0.389137834310532,0.5,0.1746891886,0.0,0.0,2.0,-0.0487918369472027,1.78999996185303,12.529999733,5.7744688988,-0.0814744234,0.0,0.184556156396866,0.0384110920131207,0.628000020980835,0.0,38.8166923522949,-14.9815540313721,11.7941417694092,1.0,-0.0053923409,0.1178511307,0.6399999857,18.5394992828369,-0.0004778311,0.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.6678323746,6.3838353157,12.55006980896,159.829147338867,0.541738331317902,281.653411865234,0.0,0.131156176328659,16.8011932373047,0.290908664464951,0.6969234347,3.4423463344574,245.5436859131,0.0,0.0,0.868843793869019,0.221034348,0.0,3.34645771980286,0.746520280838013,0.253479719161987,0.0,0.0,-0.459300011396408,0.0,54.0,0.539326369762421,0.0,0.148202464,0.0,1.0,1.0,-0.0563681982457638,1.46000003814697,52.9000015259,10.2689142227,-0.0514361635,3.0,0.210956484079361,0.0327572859823704,-0.523999989032745,0.0,42.5169486999512,-18.2728996276855,10.6189413070679,3.9375,-0.0150112128,0.3239955306,5.0,30.9272003173828,0.0180034973,-0.0496573746
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.8604962826,10.8821125031,13.5080699920654,84.006706237793,0.391176760196686,367.068664550781,1.0,0.11055015027523,17.8467121124268,0.191126838326454,0.612372458,4.85617351531982,362.4437561035,0.0,0.0,0.889449834823608,0.2131095827,0.0,0.649153590202332,0.601778984069824,0.398221015930176,0.0,0.0,0.149599999189377,0.0,81.0,0.458385229110718,1.6509636641,0.1995861232,0.0,1.0,1.3103706837,-0.0617618709802628,1.67999994754791,49.7400016785,12.2689142227,-0.0558119453,3.0,0.0223801601678133,0.0285129752010107,-0.0130000002682209,0.2357022613,45.6231422424316,-25.4886169433594,11.7670707702637,5.7600002289,-0.0336085707,0.2443375736,5.5308642387,38.8488998413086,0.016355738,-0.0575886667
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.2056338787,20.612197876,21.6081047058105,188.145599365234,0.26183408498764,534.019897460938,1.0,0.0559822283685207,1.15579438209534,0.233604103326797,1.7474002838,9.17437171936035,855.6506347656,0.2041241527,0.0,0.94401776790619,1.0355274677,0.0833333358,0.0,0.666297912597656,0.333702087402344,0.1422588974,0.027777778,1.44589996337891,0.7937005162,236.0,0.83793717622757,3.3091762066,0.4819680154,0.0428372696,0.0,6.2441492081,-0.0371029190719128,2.33999991416931,35.5299987793,26.0361614227,-0.2461633235,7.0,2.09062671661377,0.028669610619545,3.21000003814697,1.1328892708,31.6684970855713,-20.9886913299561,16.2180652618408,6.0743803978,-0.0859520733,0.9569385648,4.4236111641,37.2849006652832,0.1890769005,-0.1347053498
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,3.69962096214294,20.7128143310547,0.631549954414368,324.885620117188,2.0,0.0,52.9509315490723,0.369666755199432,0.0,2.88779640197754,81.005317688,0.0,0.0,1.0,0.0,0.0,10.2631206512451,0.531877100467682,0.468122899532318,0.0,0.0,1.00199997425079,0.0,6.0,0.117512986063957,0.0,0.0278811902,0.0,0.0,0.0,-0.0531090907752514,1.57000005245209,0.0,10.7127532959,-0.0112892697,2.0,1.00400400161743,0.0273593403398991,1.54900002479553,0.0,0.0,-17.2543792724609,8.88865566253662,2.0,-0.0026513247,0.0,0.0,14.7774000167847,0.0,0.0
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,5.9834141731,57.5659294128,45.7198295593262,372.774780273438,0.131751582026482,516.751098632812,2.0,0.179644465446472,2.55895638465881,0.102167271077633,3.2794389725,14.7373943328857,1837.9520263672,0.3333333433,0.1272402257,0.820355534553528,3.4161772728,0.3832766414,0.0578344129025936,0.795894742012024,0.204105272889137,0.5941160321,0.2253660858,0.440600007772446,5.9100289345,634.0,2.33310008049011,4.4938993454,1.0115665197,0.3014872968,0.0,11.9873542786,-0.0469010509550571,2.89000010490417,105.5299987793,34.7812728882,-0.4958266616,5.0,0.19412836432457,0.0371417254209518,0.513999998569489,3.2116360664,113.160049438477,-29.5434970855713,23.3959884643555,10.0799999237,-0.0725586116,1.7176167965,5.2577776909,106.569602966309,-0.0712261125,0.2426076084
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,2.8171892166,36.8404197693,22.0676918029785,355.287231445312,0.208648279309273,422.020751953125,0.0,0.149561569094658,8.9606351852417,0.157172471284866,1.2864573002,10.9222850799561,1128.7452392578,0.0,0.0,0.850438416004181,1.0820319653,0.8034521341,0.588200628757477,0.857979953289032,0.142020061612129,1.4916926622,0.3128606379,-0.929899990558624,6.0836434364,217.0,1.18058216571808,5.1350426674,0.5148850083,0.4754811525,0.0,11.8415718079,-0.0400286987423897,2.23000001907349,43.1699981689,19.6289024353,-0.2175023705,11.0,0.864714026451111,0.0443538837134838,0.744000017642975,2.4704561234,74.2182846069336,-19.8638019561768,22.0101280212402,3.7460978031,-0.1784062088,0.6217198968,1.8655562401,66.2043991088867,0.1917405576,0.0022171428
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,4.56962108612061,6.74755191802979,0.561984598636627,330.423553466797,2.0,0.0,52.4925842285156,0.394191086292267,0.0,2.49619626998901,114.2878646851,0.0,0.0,1.0,0.0,0.0,10.8393507003784,0.510210454463959,0.489789545536041,0.0,0.0,1.08599996566772,0.0,6.0,0.099563829600811,0.0,0.0164902285,0.0,0.0,0.0,-0.0487036220729351,1.57000005245209,0.0,46.2580909729,-0.0067029884,2.0,1.17939603328705,0.0228631850332022,1.72500002384186,0.0,0.0,-16.0928249359131,7.55453491210938,2.0,-0.0015421263,0.0,0.0,17.5953998565674,0.0,0.0
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,3.043680191,22.6891918182,25.6889324188232,275.691375732422,0.22601293027401,591.551391601562,0.0,0.00208675139583647,0.279578477144241,0.0705091059207916,1.0302567482,12.605562210083,1123.193359375,0.0,0.0,0.997913241386414,0.853253901,0.1666666716,0.993402481079102,0.732537746429443,0.267462223768234,0.249296993,0.0526229776,0.695299983024597,0.7937005162,416.0,0.892344057559967,10.7678203583,0.2991273403,0.0460993201,0.8082062006,10.0005998611,-0.0261980853974819,2.55999994277954,51.0200004578,22.2144203186,-0.0454433858,16.0,0.483442097902298,0.0358725972473621,3.86500000953674,2.3181083202,1.23700213432312,-15.5299215316772,21.2648582458496,8.4444446564,-0.082571879,0.3962682486,5.0578513145,24.3218994140625,-0.0963746905,-0.0645673499
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.9082655907,20.5232849121,17.078483581543,151.993759155273,0.214430093765259,433.310821533203,0.0,0.153020471334457,8.27960395812988,0.146045953035355,1.0642350912,14.2705602645874,1143.9643554688,0.0,0.0279508494,0.846979558467865,1.0194102526,0.438349396,4.65886497497559,0.648548781871796,0.351451188325882,0.5970376134,0.1212726235,-0.36719998717308,4.2068572044,260.0,0.841131925582886,8.5699529648,0.2207284421,0.122438781,0.8164966106,11.1945810318,-0.0494771152734756,2.45000004768372,,18.4399528503,-0.1958654225,16.0,0.134835839271545,0.054524015635252,4.9539999961853,2.7422003746,78.2845611572266,-25.3122634887695,27.8942337036133,4.9382715225,0.1304212213,0.4548231959,2.2907230854,16.8964004516602,-0.0433182642,0.0028327161
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.7423074841,0.0,5.54220676422119,-212.218734741211,0.216338753700256,289.758026123047,0.0,0.097377598285675,8.29987907409668,0.557038903236389,1.6547005177,4.01859474182129,186.186630249,0.2886751294,0.0,0.902622401714325,0.7014146447,0.0,8.07585430145264,0.169459730386734,0.830540239810944,0.0,0.0,2.29769992828369,0.0,29.0,0.130704060196877,0.0,0.4056919515,0.0,0.0,0.0,-0.12517061829567,1.12999999523163,0.0,26.9316387177,-0.1604264528,0.0,5.27942514419556,0.0389955900609493,2.81800007820129,0.0,31.2599601745605,-40.1820182800293,12.5182857513428,1.8518518209,-0.1688293815,0.521869123,2.6666667461,21.816499710083,0.1264098585,0.0
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,2.4253757,22.8837566376,12.0112419128418,,,,0.0,,,,1.0374574661,,858.6721191406,0.0,0.1130776331,,0.6619331837,0.2874574661,,,,0.4992624223,0.1112818047,-0.625999987125397,2.5250647068,215.0,,1.3103706837,0.3698027134,0.1190032586,0.3380616903,5.6937861443,,1.35000002384186,138.1399993896,24.8911132813,-0.1963246018,15.0,0.391876012086868,,0.989000022411346,2.0443222523,,,,4.8884296417,-0.0423004776,0.3503783643,2.5714285374,20.8824996948242,0.1550198197,-0.1228084937
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.9821839333,13.1548585892,14.9632768630981,111.637245178223,0.315409749746323,252.508834838867,0.0,0.289430409669876,9.23402118682861,0.189249560236931,0.402368933,5.37118530273438,375.6611328125,0.0,0.0,0.710569620132446,0.2460692972,0.0,0.464228183031082,0.657075762748718,0.342924237251282,0.0,0.0,0.0143999997526407,0.0,107.0,0.820454239845276,1.1052094698,0.307690382,0.0,1.4142135382,1.3103706837,-0.0866488814353943,1.35000002384186,85.4899978638,14.4033708572,-0.1910146028,6.0,0.000207360004424118,0.0425334125757217,-0.633000016212463,0.3333333433,102.852325439453,-30.7916469573975,15.1147232055664,6.6942148209,0.0798303932,0.1154320389,4.4444446564,38.9272994995117,-0.0298642684,-0.0459855311
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,7.7267332077,129.5480651855,8.80882835388184,-345.566223144531,0.162827834486961,285.860321044922,2.0,0.431288868188858,5.04985809326172,0.13060587644577,3.0198004246,8.07493686676025,2100.4562988281,0.2916666567,0.0729166642,0.56871110200882,8.7282886505,0.5887820125,1.49919319152832,0.156252831220627,0.843747138977051,2.0444324017,0.5418382883,2.4423999786377,7.1862363815,188.0,0.317840754985809,0.0,0.657990098,1.8992398977,0.0,0.0,-0.164044469594955,1.35000002384186,74.5999984741,68.3743972778,-0.1216643006,3.0,5.96531772613525,0.031960591673851,1.2849999666214,3.0983021259,216.785598754883,-82.456283569336,16.0648612976074,4.0138888359,0.1140365601,2.5643444061,1.3697978258,71.7750015258789,-0.171507895,-0.7196542621
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,2.0271401405,10.4474334717,16.7896919250488,92.5533752441406,0.283540487289429,299.136169433594,1.0,0.267595946788788,7.43699312210083,0.236818790435791,0.5690355897,6.73900604248047,506.3375244141,0.0,0.0,0.732404053211212,0.2518473268,0.0,0.983087360858917,0.61330372095108,0.386696308851242,0.0,0.0,-0.479900002479553,1.0,98.0,0.714474022388458,1.6509636641,0.2676209211,0.0,0.0,2.4068520069,-0.0790537521243095,1.67999994754791,88.6200027466,18.0366783142,-0.1002439186,3.0,0.230304002761841,0.0403979644179344,-1.49500000476837,0.3943375647,109.29434967041,-32.2879638671875,16.4997615814209,5.7600002289,-0.0597582273,0.1705557555,5.5308642387,40.1720008850098,0.0223692488,-0.0409503616
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,7.74603509902954,50.6732368469238,0.671462893486023,266.225433349609,1.0,0.124041020870209,25.3135547637939,0.421717315912247,0.5773502588,3.9907557964325,162.6957702637,0.0,0.0,0.875958979129791,0.0,0.0,14.8335084915161,0.583364844322205,0.416635185480118,0.0,0.0,0.555599987506866,0.0,9.0,0.25926399230957,0.0,0.0396737494,0.0,0.0,0.0,-0.0641539841890335,1.46000003814697,62.6500015259,10.4877414703,-0.0134777948,2.0,0.30869135260582,0.0432039648294449,0.742999970912933,0.0,37.6991119384766,-19.4979705810547,13.130744934082,1.3333333731,-0.0063590808,0.3354102075,,20.3145999908447,0.0,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,4.0615763664,42.7606887817,26.4201393127441,230.891616821289,0.177294686436653,562.536743164062,2.0,0.119481205940247,5.13498687744141,0.149024114012718,1.0765384436,15.0938472747803,1599.0665283203,0.0,0.0288675129,0.880518794059753,1.1012393236,0.451859206,0.309316098690033,0.680703222751617,0.319296777248383,0.6314643621,0.1370001882,-1.68340003490448,4.6895413399,380.0,1.066286444664,17.95054245,0.3531761765,0.1491332948,0.0,18.253911972,-0.0382915437221527,3.10999989509583,40.6199989319,25.268913269,-0.1269636154,18.0,2.83383560180664,0.0369807295501232,5.66400003433228,3.8341901302,76.3329162597656,-24.4633026123047,23.6258640289307,8.3927335739,-0.0523943454,0.4565425217,3.819444418,34.6782989501953,-0.0281174984,0.0483098999
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.22320699691772,-188.342498779297,0.36738058924675,272.44921875,0.0,0.0711888447403908,24.9667930603027,0.710292398929596,0.5773502588,2.38891243934631,228.361831665,0.0,0.0,0.928811132907867,0.0,0.0,14.8322582244873,0.178959220647812,0.821040749549866,0.0,0.0,1.82099997997284,0.0,9.0,0.0607511959969997,0.0,0.129209727,0.0,0.0,0.0,-0.0915818884968758,1.24000000953674,0.0,62.6835975647,-0.0963552892,0.0,3.31604099273682,0.0277641210705042,2.41199994087219,0.0,20.8819046020508,-26.8638191223145,8.14408111572266,1.3333333731,0.0317504257,1.4578629732,,24.172700881958,0.0,0.0
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.9302915335,10.8821125031,14.7364835739136,123.623970031738,0.438446432352066,371.894836425781,1.0,0.100872971117496,13.2980766296387,0.235442072153091,0.612372458,5.81826877593994,375.9529724121,0.0,0.0,0.899127006530762,0.2379445434,0.0,2.68235731124878,0.649442315101624,0.350557684898376,0.0,0.0,0.157499998807907,0.0,81.0,0.579726576805115,1.6509636641,0.1491391659,0.0,1.0,1.3103706837,-0.0575092546641827,1.67999994754791,52.9000015259,12.2689142227,-0.0523344874,3.0,0.0248062498867512,0.0340091325342655,0.090999998152256,0.2357022613,41.7228469848633,-23.78684425354,14.0667791366577,5.7600002289,-0.0133362627,0.2825741768,5.5308642387,40.089900970459,0.0171087086,-0.0517173931
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.6548522115,10.0438623428,9.27044868469238,80.3500061035156,0.324373096227646,211.760955810547,0.0,0.396245777606964,5.73665952682495,0.192047834396362,0.5,8.19965648651123,261.2489624023,0.0,0.0,0.603754222393036,0.2035616487,0.0,3.50903391838074,0.614543437957764,0.385456562042236,0.0,0.0,-0.114100001752377,0.0,63.0,0.747061491012573,1.0,0.2552207112,0.0,1.0,0.8164966106,-0.0988002717494965,1.12999999523163,96.9800033569,12.4033708572,-0.1316928566,6.0,0.0130188101902604,0.066653698682785,-0.857999980449677,0.0,138.979370117188,-34.6532402038574,23.3781394958496,4.8395061493,0.0570121109,0.1207106784,3.555555582,29.1236000061035,-0.0194794685,-0.1179178804
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,1.5402774811,0.0,14.9512424468994,90.7508239746094,0.397013247013092,284.211547851562,0.0,0.149729296565056,9.59920692443848,0.394151657819748,1.2071068287,5.42011594772339,355.6875305176,0.25,0.1251565367,0.850270688533783,0.4030146599,0.25,10.1966905593872,0.635748863220215,0.364251166582108,0.125,0.102189891,-0.657599985599518,0.0,34.0,0.431883662939072,2.3811016083,0.2751697004,0.020859424,0.0,0.0,-0.0756508037447929,1.35000002384186,,15.4511604309,-0.1628893167,4.0,0.432437747716904,0.0485109314322472,-0.78600001335144,0.0,50.0485229492188,-25.2870426177979,16.2152671813965,1.5,0.1117238477,0.3655690253,1.185185194,22.3278007507324,-0.0864193812,0.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.1547005177,12.3323707581,11.7984838485718,161.132247924805,0.294637829065323,397.356262207031,0.0,0.0918181017041206,6.02239322662354,0.120897382497787,0.9106836319,10.6813373565674,862.4952392578,0.0,0.0,0.90818190574646,0.6071224213,0.1666666716,3.61592102050781,0.684138774871826,0.315861225128174,0.2628917098,0.055555556,-1.49979996681213,1.8948484659,200.0,0.702261567115784,9.9074840546,0.053954564,0.0598527938,0.0,14.0599384308,-0.0382180288434029,2.55999994277954,52.0400009155,14.7199764252,-0.0173184574,14.0,2.24940013885498,0.0557970441877842,3.12199997901917,1.8399147987,40.1731147766113,-16.7215118408203,24.4128456115723,4.6799998283,-0.0089436974,0.3591167629,2.75,8.44419956207275,-0.0006690023,0.0002289365
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,4.3502488136,98.7882614136,33.1041069030762,-172.293273925781,0.133162572979927,608.411682128906,0.0,0.0326427482068539,0.0682617425918579,0.21916376054287,1.5391491652,8.96090316772461,1034.0953369141,0.1767766923,0.0,0.967357277870178,1.2763627768,0.0,0.386347621679306,0.363029301166534,0.636970698833466,0.0,0.0,4.28550004959106,0.75,237.0,0.753710508346558,3.1143274307,0.8774334788,0.0,0.0,6.155913353,-0.11096452921629,1.24000000953674,54.5699996948,75.024810791,-0.5917789936,5.0,18.3655109405518,0.0226532462984324,4.01100015640259,1.2071068287,20.5303974151611,-69.7902603149414,14.247579574585,10.6875,0.2830536664,0.5362189412,7.5555553436,83.1691970825195,0.1545758098,-1.0182871819
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,10.7652025223,128.1016082764,53.4906578063965,358.318542480469,0.0998104065656662,775.247009277344,3.0,0.103828087449074,2.21145486831665,0.0746941119432449,4.4553074837,24.4956932067871,3892.5002441406,0.2011844665,0.1420597136,0.896171927452087,5.4063453674,0.8246191144,0.0,0.707104980945587,0.292895019054413,1.9242357016,0.3619838655,0.485100001096725,21.7924346924,1223.0,2.4888927936554,7.630838871,0.9729496837,0.6884804368,1.0140866041,28.9527835846,-0.0399404726922512,3.76999998092651,,91.9303741455,-0.6236777306,9.0,0.235322013497353,0.0327334813773632,3.7590000629425,11.1564846039,89.8180541992188,-34.5511054992676,28.3165912628174,11.3126106262,0.1554592103,2.5994403362,4.7454276085,126.259002685547,0.147209987,-0.3696778417
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,2.486014843,31.4964447021,15.0844488143921,-44.5091781616211,0.233011990785599,385.300445556641,1.0,0.181334882974625,4.99684524536133,0.157428368926048,1.4457057714,8.71142196655273,957.1890869141,0.0,0.0952579379,0.818665146827698,0.7904580832,0.2874574661,1.21792387962341,0.452714681625366,0.547285318374634,0.4640416205,0.0902296081,0.318199992179871,3.3865456581,270.0,0.676399528980255,1.0,0.4916373193,0.1060342491,0.5047172308,3.7115125656,-0.075072705745697,1.35000002384186,145.5700073242,27.6655807495,-0.26598382,16.0,0.101251237094402,0.0393280684947968,1.28699994087219,2.2708842754,85.3443069458008,-35.332576751709,18.5095481872559,5.7600002289,-0.0205042381,0.5083031058,3.4844443798,26.1991996765137,0.1509319991,-0.1542109102
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.3265986443,0.0,8.47524166107178,94.077247619629,0.405615746974945,287.566497802734,0.0,0.0,4.21706867218018,0.281850904226303,0.6666666865,2.07518172264099,123.3119735718,0.0,0.0,1.0,0.2299659848,0.0,1.04595041275024,0.663574755191803,0.336425215005875,0.0,0.0,-0.353300005197525,0.0,24.0,0.251934140920639,0.0,0.0815666616,0.0,0.0,0.0,-0.0394479818642139,1.24000000953674,49.0600013733,8.2689142227,-0.0678412095,4.0,0.12482088804245,0.0250945575535297,0.0769999995827675,0.0,0.0,-11.3439178466797,7.21635437011719,2.2222223282,0.0813138857,0.2333333343,3.0,16.7791996002197,-0.0542560071,0.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,3.1926262379,24.1393203735,12.6384840011597,15.9501276016235,0.249430686235428,464.442718505859,0.0,0.075347788631916,4.73838949203491,0.102954588830471,1.351057291,10.568247795105,1203.3918457031,0.0,0.0,0.924652218818665,1.2948452234,0.1360827684,3.18631529808044,0.515877425670624,0.484122574329376,0.3683905602,0.0481125228,0.444999992847443,4.5085401535,274.0,0.622133433818817,7.2520437241,0.1474206299,0.1163529381,0.0,15.8385400772,-0.0619125626981258,2.45000004768372,52.0400009155,33.1454849243,-0.0306225959,7.0,0.1980250030756,0.0418885685503483,3.46099996566772,2.0933773518,37.8463745117188,-31.0980052947998,21.0401706695557,5.7600002289,-0.0717990026,0.7296957374,3.4844443798,24.2763996124268,0.02991,0.0002345839
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.4253807962,0.0,8.47524166107178,131.438995361328,0.838823616504669,244.271362304688,0.0,0.107117362320423,24.5815162658691,0.210752800107002,0.0,2.97670221328735,137.6126708984,0.0,0.0453609228,0.892882645130157,0.0,0.0,6.10759115219116,0.740223824977875,0.259776204824448,0.0,0.0,-0.154100000858307,0.0,20.0,0.31154876947403,4.2426404953,0.1680220217,0.0,0.0,0.0,-0.045983050018549,1.78999996185303,13.1400003433,5.7744688988,-0.0895852074,5.0,0.0237468108534813,0.0397721491754055,1.01800000667572,0.0,29.3047523498535,-12.5798635482788,10.8807096481323,1.4400000572,0.0055741915,0.0,0.6399999857,1.61909997463226,0.0,0.0
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.7784590125,9.3244895935,11.4568634033203,130.724853515625,0.360305935144424,242.301406860352,0.0,0.299991428852081,10.3739757537842,0.251407712697983,0.5,6.96173810958862,293.1215515137,0.0,0.0,0.700008571147919,0.2035616487,0.0,3.11513471603394,0.688831984996796,0.311167985200882,0.0,0.0,0.097900003194809,0.0,63.0,0.639443755149841,1.0,0.1578177363,0.0,1.0,0.8164966106,-0.0653262138366699,1.35000002384186,76.75,11.6289024353,-0.1127975285,6.0,0.00958441011607647,0.0581048652529716,0.632000029087067,0.0,103.839218139648,-22.6120567321777,20.112455368042,4.8395061493,0.0917201564,0.1207106784,3.555555582,30.6571006774902,-0.0830237269,0.0258188657
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InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.616538763,26.721622467,43.7025871276855,382.97314453125,0.186916083097458,579.968322753906,0.0,0.0911778658628464,0.191633686423302,0.299379050731659,0.9267767072,10.4580154418945,580.1314086914,0.1767766923,0.0,0.908822119235992,0.2906191051,0.0,0.725660681724548,0.800063371658325,0.199936658143997,0.0,0.0,-1.63800001144409,0.0,236.0,1.21295893192291,8.9930086136,0.5503894091,0.0,0.0,0.0,-0.0282358229160309,2.23000001907349,54.5699996948,25.7482891083,-0.5793197751,5.0,2.68304395675659,0.0256802085787058,3.35999989509583,1.4678300619,58.1855010986328,-18.0187969207764,16.3879222869873,11.1111106873,0.5831962228,0.1826655418,9.6790122986,60.3110008239746,-0.310027957,-0.0002624315
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,1.3221349716,2.6641838551,9.83886337280273,162.316223144531,0.501497268676758,263.568206787109,0.0,0.216165840625763,13.7536363601685,0.46529084444046,0.2041241527,5.82861232757568,275.244934082,0.0,0.125,0.783834159374237,0.208113879,0.1020620763,21.0598602294922,0.741358757019043,0.258641213178635,0.1020620763,0.0559016988,-0.728299975395203,0.0,44.0,0.394279062747955,4.2426404953,0.0232773516,0.0250000004,0.0,2.8284270763,-0.0374988056719303,1.78999996185303,32.5900001526,8.1344566345,0.0059668403,3.0,0.530420899391174,0.0515498630702496,0.593999981880188,0.2041241527,72.6868591308594,-12.6091632843018,17.3339023590088,2.34375,-0.0099887345,0.1118033975,1.185185194,23.8024997711182,-0.006808938,-0.0008078438
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.6002343893,18.0132789612,9.0712423324585,-88.4818954467773,0.194819450378418,394.958984375,0.0,0.0,8.69408702850342,0.202244848012924,1.2051182985,2.97844982147217,520.8690185547,0.0,0.0,1.0,0.6423560381,0.0680413842,0.680555105209351,0.387985974550247,0.612014055252075,0.1466087997,0.0240562614,0.548799991607666,1.6509636641,123.0,0.252352684736252,1.6509636641,0.1336989254,0.045572836,0.0,5.8538007736,-0.0620911046862602,1.57000005245209,91.6399993896,16.8178520203,0.0242672507,12.0,0.301181435585022,0.019093532115221,2.68199992179871,1.4585633278,0.0,-24.5234394073486,7.54116201400757,4.4814815521,-0.0137828672,0.3579584956,2.7210884094,11.273699760437,-0.0253615994,-0.0885291174
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InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,18.229681015,244.4181976318,132.105041503906,,,,12.0,,,,8.2319231033,,7102.4018554688,0.0,0.1825741827,,8.82629776,0.4203136861,,,,0.9872385859,0.2524928749,-5.45800018310547,0.0,4148.0,,4.6396522522,2.856205225,0.4093903303,2.9956321716,0.0,,5.19999980926514,,106.7113647461,-1.4692697525,11.0,29.7897644042969,,1.51999998092651,14.6721992493,,,,33.2376556396,-0.3135725558,4.5836234093,17.3600959778,289.450012207031,1.3336495161,-1.8780269623
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,15.3058862686,258.3005065918,5.15799999237061,-475.05517578125,0.161628842353821,674.602355957031,0.0,0.0687176659703255,7.71003532409668,0.125341817736626,4.4910254478,16.4288330078125,3548.7612304688,0.6443375945,0.9419466853,0.931282341480255,20.1084079742,3.5728628635,0.260160833597183,0.172095358371735,0.827904641628265,10.9475278854,3.8288669586,4.4987998008728,0.0,221.0,0.31220531463623,0.0,0.6506673098,11.9094018936,0.0,0.0,-0.13521870970726,1.35000002384186,17.0699996948,98.9020080566,0.1135768592,2.0,20.239200592041,0.031309325248003,3.7260000705719,8.6733560562,49.7777099609375,-97.9497375488281,22.6798515319824,2.2222223282,-0.1491029114,4.8790416718,0.4499999881,83.1997985839844,-0.709297061,0.1875564754
InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,2.3348908424,6.0,17.4913120269775,262.779266357422,0.183134391903877,398.448760986328,1.0,0.0,3.0697226524353,0.105294242501259,0.7886751294,4.37761497497559,613.5983276367,0.0,0.0,1.0,1.0091452599,0.0833333358,2.15928363800049,0.829752922058105,0.170247092843056,0.1314458549,0.0589255653,2.14240002632141,1.3103706837,88.0,0.450534284114838,3.3019273281,0.0087579899,0.0883883461,0.0,7.065551281,-0.0108345244079828,2.55999994277954,0.0,10.0,-0.002378447,2.0,4.58987760543823,0.0275735463947058,3.72900009155273,0.9199573994,0.0,-4.31700277328491,10.9866456985474,3.4082839489,-0.0043878509,0.5525858402,2.2857143879,46.0152015686035,0.0014165195,0.0024912397
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InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,3.5783538818,24.8352375031,28.3309326171875,220.851211547852,0.259100258350372,516.743835449219,0.0,0.0243020374327898,2.46485567092896,0.0917294695973396,0.9457057714,10.4663047790527,1284.3576660156,0.0,0.1178511307,0.975697934627533,1.0219100714,0.2041241527,0.0,0.708501815795898,0.291498154401779,0.1178511307,0.1081785336,0.85640001296997,0.3333333433,242.0,0.841198921203613,12.4890584946,0.2741669714,0.0483789109,0.6324555278,7.4155306816,-0.0230237934738398,2.55999994277954,,25.2077178955,-0.1920832098,7.0,0.733420968055725,0.0373141542077065,2.95000004768372,2.0030064583,12.8707122802734,-12.193736076355,19.7621173858643,7.5555553436,0.0282729715,0.7357661724,4.8979592323,39.119499206543,0.1085498855,-0.1593830287
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.9479255676,9.1627397537,16.9228973388672,261.006774902344,0.309441804885864,360.542541503906,0.0,0.0,0.0,0.0853937044739723,0.2041241527,3.54697299003601,463.2960205078,0.0,0.0,1.0,0.1822461784,0.0,1.59060835838318,0.861963868141174,0.138036116957664,0.0,0.0,-1.53059995174408,0.0,92.0,0.453820407390594,10.3248033524,0.0583857261,0.0,1.0,0.0,-0.0168490596115589,1.89999997615814,32.6699981689,11.4944448471,-0.0322740711,3.0,2.34273624420166,0.0272863116115332,1.74500000476837,0.9420315623,0.0,-6.07480335235596,9.83787631988525,4.760330677,0.0289620198,0.1000000015,3.1111111641,32.6394996643066,-0.0211227033,-0.0043426543
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,2.1550323963,12.3289251328,25.6685543060303,325.665924072266,0.227353751659393,480.852111816406,0.0,0.0,0.0,0.0627406388521194,0.2041241527,5.47837972640991,570.2988891602,0.0,0.0,1.0,0.1822461784,0.0,0.548240840435028,0.838634192943573,0.161365821957588,0.0,0.0,-1.71599996089935,0.0,174.0,0.600958347320557,9.658118248,0.0583857149,0.0,1.0,0.0,-0.0158052705228329,2.23000001907349,32.6699981689,14.4944448471,-0.0322742648,3.0,2.94465589523315,0.0236934907734394,3.56299996376038,0.8288787603,0.0,-7.59999752044678,11.3930654525757,10.0833330154,0.0289573763,0.1000000015,8.3333330154,47.3484992980957,-0.0211942941,-0.004342698
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,3.5722928047,30.4985561371,17.264518737793,170.887557983398,0.198703557252884,525.205688476562,0.0,0.14980211853981,3.78643989562988,0.122992366552353,1.4771364927,21.4958076477051,1723.1337890625,0.0,0.0,0.850197911262512,1.0736287832,0.25,4.76691722869873,0.638315558433533,0.361684441566467,0.3943375647,0.0833333358,-0.806599974632263,6.2564458847,360.0,0.971567511558533,17.5260677338,0.0904344842,0.0876305699,0.0,27.5189113617,-0.0547003969550133,3.22000002861023,75.8899993896,23.0799636841,-0.0286737103,22.0,0.650603532791138,0.0563293844461441,4.1710000038147,3.4469056129,92.539535522461,-33.7909088134766,34.7972068786621,7.7134985924,-0.0131193269,0.5882834196,4.3083901405,43.4127006530762,-0.0053476752,-0.0140468339
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.050579071,23.4911079407,13.2812767028809,128.503860473633,0.1916214376688,424.187377929688,0.0,0.0,7.44356775283813,0.196880087256432,1.0499433279,5.36473035812378,967.8537597656,0.0,0.0625,1.0,1.0816469193,0.3152352571,1.11449038982391,0.65147066116333,0.348529368638992,0.5636610985,0.1483083814,0.0781999975442886,6.0836434364,164.0,0.430769622325897,7.913333416,0.0651353449,0.2198113352,0.0,15.7143325806,-0.0334394909441471,2.45000004768372,45.8199996948,16.9089260101,0.0067114029,13.0,0.00611524004489183,0.029814837500453,4.86499977111816,3.1575791836,0.0,-14.184609413147,12.6470775604248,3.785599947,-0.0227158647,0.4406104386,1.555555582,12.6166000366211,-0.0147821689,-0.0017042916
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.9285714626,0.0,6.95282793045044,-66.1325836181641,0.5,285.96533203125,0.0,0.0,44.6537132263184,0.168603703379631,0.0,1.48160898685455,231.6733398438,0.0,0.0,1.0,0.0,0.0,0.535538256168365,0.38436958193779,0.615630447864532,0.0,0.0,1.80079996585846,0.0,14.0,0.109022557735443,1.0,0.0663592517,0.0,0.0,0.0,-0.0873086899518967,1.46000003814697,0.0,90.5161819458,-0.0165898129,0.0,3.24288058280945,0.0181178562343121,2.41599988937378,0.0,0.0,-24.9672584533691,5.18107891082764,3.0,-0.0331796259,0.0,4.0,26.6226005554199,0.0165898129,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.450240612,45.0296783447,13.0108633041382,27.1058254241943,0.236823976039886,450.122619628906,0.0,0.111226715147495,8.42385292053223,0.161840945482254,1.5844062567,9.25180435180664,1326.7135009766,0.0,0.0,0.888773262500763,1.3956205845,0.1759259254,1.0077565908432,0.526760399341583,0.473239600658417,0.4220304787,0.0642361119,0.0678000003099442,13.8563365936,267.0,0.639709293842316,5.1551866531,0.3120878041,0.1263949424,0.0,15.9953508377,-0.0624939538538456,2.55999994277954,79.9599990845,23.4578647614,-0.015488443,19.0,0.00459684012457728,0.0360700488090515,3.65100002288818,3.9116909504,56.3311958312988,-31.6503028869629,18.2678146362305,5.6528925896,-0.0089191943,0.6185755134,2.390625,19.0799007415771,-0.0851475894,-0.1984749585
InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,5.5891370773,53.9104270935,35.0581741333008,309.157104492188,0.156761556863785,484.177673339844,2.0,0.220873683691025,4.64743137359619,0.118500828742981,2.1144943237,16.1534042358398,1758.1345214844,0.1178511307,0.1272402257,0.779126286506653,2.6746132374,0.3832766414,0.0,0.748743832111359,0.251256138086319,0.5941160321,0.2253660858,-0.278400003910065,7.1753926277,396.0,1.87337410449982,6.7906446457,0.8429749012,0.3014872968,0.0,17.0301761627,-0.0551882609724998,2.67000007629395,96.3000030518,30.0068016052,-0.4278859496,5.0,0.0775065571069717,0.0418283045291901,0.5,3.9629693031,137.259017944336,-34.2960090637207,25.9936428070068,7.9349999428,-0.0061659548,1.1441866159,3.7040815353,88.6892013549805,0.0275149718,0.0242754929
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,8.74565601348877,156.06755065918,0.368415772914886,265.445953369141,1.0,0.0,9.29211521148682,0.196872562170029,0.5773502588,1.97050547599792,124.3976745605,0.0,0.0,1.0,0.0,0.0,6.20183944702148,0.793972373008728,0.206027641892433,0.0,0.0,1.79589998722076,0.0,9.0,0.215451166033745,0.0,0.0033549997,0.0,0.0,0.0,-0.0159716699272394,1.89999997615814,0.0,4.0,-0.00190074,2.0,3.22525691986084,0.0279656816273928,1.84800004959106,0.0,0.0,-4.23961496353149,7.42337703704834,1.3333333731,0.00022324,0.3535533845,,19.9312992095947,0.0,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.3709039688,35.0,13.118483543396,21.7581806182861,0.0818469971418381,547.26513671875,0.0,0.0,1.09651446342468,0.0842571407556534,1.1610543728,9.6875286102295,1749.9671630859,0.0,0.0,1.0,1.514966011,0.3078467548,1.50420010089874,0.51987898349762,0.480120986700058,0.6752622724,0.1115429029,0.0,13.0823335648,318.0,0.3885158598423,17.6548461914,0.0,0.2085877955,0.0,31.8787746429,-0.0215975791215897,3.66000008583069,0.0,20.0,0.0,20.0,0.0,0.0323457643389702,10.2119998931885,5.7106823921,0.0,-11.8196020126343,17.7017097473145,4.75,0.0,0.602670908,1.8208264112,0.0,0.0,0.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,2.4932646751,28.0518188477,13.9912424087524,,,,0.0,,,,1.0374574661,,940.7496337891,0.0,0.1130776331,,0.644113481,0.2874574661,,,,0.4748546481,0.1112818047,-0.180999994277954,2.5250647068,292.0,,1.5503438711,0.4906515181,0.1138591543,0.4585660696,6.0631961823,,1.35000002384186,144.7100067139,27.6655807495,-0.2699838281,17.0,0.0327610000967979,,2.51999998092651,2.2870790958,,,,6.25,-0.0687616542,0.3503783643,3.4844443798,25.4272003173828,0.2664963603,-0.2619557679
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.495452404,11.1755409241,12.8724489212036,47.6976547241211,0.370110929012299,375.117309570312,0.0,0.0194019600749016,2.74696803092957,0.180335879325867,0.6220084429,6.51654815673828,854.2060546875,0.0,0.0684653223,0.980598032474518,0.9248602986,0.315641135,3.8417911529541,0.56234347820282,0.43765652179718,0.3982714713,0.1986905783,1.10160005092621,1.8898816109,87.0,0.405043959617615,3.9654064178,0.0982176363,0.2209746242,0.0,5.2414827347,-0.0460778474807739,1.89999997615814,79.9300003052,22.6154937744,-0.0806365162,9.0,1.21352255344391,0.0445313043892384,2.52800011634827,1.1109416485,7.42201280593872,-17.6265888214111,17.0349750518799,2.5599999428,0.0399638601,0.6087498665,1.2409971952,16.4850997924805,-0.0068054926,-0.0015036371
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.7933273315,10.9971113205,12.2520704269409,88.0260543823242,0.187132000923157,400.199951171875,0.0,0.0,4.28794097900391,0.10720743983984,0.4082483053,6.17772674560547,724.2197265625,0.0,0.0,1.0,0.2387992591,0.2041241527,0.303437650203705,0.609977602958679,0.390022426843643,0.1443375647,0.0641500279,0.0,0.3333333433,212.0,0.488796770572662,12.7378730774,0.1001480892,0.0286887661,0.0,7.1629304886,-0.032076608389616,2.55999994277954,24.7199993134,14.7199764252,0.0011737854,14.0,0.0,0.0385722182691097,6.09999990463257,1.2844570875,0.0,-12.8370571136475,15.4366006851196,5.7777776718,-0.0621533804,0.1490712017,3.5918366909,0.0,-0.0050210818,0.0115900654
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,4.5827670097,53.032535553,27.5409336090088,,,,0.0,,,,2.5558106899,,1921.1151123047,0.25,0.0,,2.0741417408,0.2246568501,,,,0.607585907,0.0768057406,0.70770001411438,13.1870088577,399.0,,5.8025927544,0.557066083,0.1706898808,0.0,17.2723503113,,3.22000002861023,38.7700004578,26.6833953857,-0.2105220407,19.0,0.500839293003082,,3.75,5.7507996559,,,,6.3106575012,-0.0990970209,1.3364760876,2.8233332634,46.9622001647949,-0.2321380824,0.5303710699
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.8352559209,7.9879622459,7.17562103271484,1.96104919910431,0.356599539518356,197.648880004883,1.0,0.427023440599442,13.0092601776123,0.356762915849686,0.6910440326,8.39331912994385,277.4809875488,0.0,0.0353553407,0.572976529598236,0.259228617,0.2604914606,13.6095113754272,0.502842485904694,0.497157484292984,0.3003491759,0.0460565351,-0.648500025272369,0.5,66.0,0.489078998565674,0.0,0.3434131742,0.0264359843,1.4142135382,1.4142135382,-0.107955068349838,1.12999999523163,82.3300018311,12.4033708572,-0.2192089558,8.0,0.420552253723145,0.0705372765660286,-0.976999998092651,0.3003491759,147.302200317383,-37.2392158508301,24.3319091796875,2.7222223282,0.1874672621,0.1822461784,1.4693877697,26.4381008148193,-0.2259796709,0.0636641085
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,3.3338308334,28.2801055908,23.7945194244385,151.233551025391,0.223976761102676,547.350708007812,1.0,0.0671559721231461,0.988683640956879,0.199655324220657,2.0807335377,10.7404050827026,1299.1704101563,0.2041241527,0.0,0.932844042778015,1.4326314926,0.1666666716,0.0376733429729939,0.628872871398926,0.371127128601074,0.2384839505,0.055555556,1.19550001621246,2.4525444508,426.0,0.924551486968994,9.9074840546,0.4895566106,0.0706150457,0.0,14.4015293121,-0.0416990853846073,2.89000010490417,35.5299987793,31.0361614227,-0.262465328,13.0,1.42922019958496,0.0311966110020876,5.1729998588562,2.4855377674,39.4040870666504,-24.4671363830566,18.304759979248,7.513007164,-0.0759300068,1.1236052513,4.733382225,32.9911003112793,0.1859596223,-0.0908069685
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,2.930467844,33.0916633606,10.6616563796997,55.7976379394531,0.277091830968857,304.575286865234,0.0,0.306047827005386,7.45724153518677,0.167824178934097,1.1399618387,10.166974067688,1130.6950683594,0.0,0.0,0.693952143192291,1.0552310944,0.1884117573,6.39312219619751,0.563565373420715,0.436434596776962,0.4168586731,0.0674590394,-0.987900018692017,11.6217460632,211.0,0.731441140174866,6.7441720963,0.3223574758,0.1102258787,0.0,16.8907260895,-0.0786268636584282,2.67000007629395,54.3699989319,19.3234062195,-0.0481082164,17.0,0.975946426391602,0.0527790412306786,2.68899989128113,3.1830201149,134.324249267578,-34.5092926025391,23.1646957397461,4.5918369293,-0.0163560659,0.4456181526,1.8655562401,13.2566003799438,-0.1088931337,-0.1179544777
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,1.451261878,11.9931087494,10.2284488677979,8.71422958374023,0.247514575719833,349.854461669922,0.0,0.0,11.842209815979,0.184891924262047,0.6064930558,3.20656538009644,511.8286743164,0.0,0.0,1.0,0.4667254388,0.0833333358,1.18617880344391,0.512454092502594,0.487545907497406,0.1070380881,0.027777778,-0.0348000004887581,0.3333333433,138.0,0.298176914453506,3.3019273281,0.1088134348,0.0248451997,0.8944271803,5.6568541527,-0.0455029755830765,1.67999994754791,62.0999984741,14.6289024353,-0.0231893845,11.0,0.00121103995479643,0.0261978283524513,1.59200000762939,1.1175240278,0.0,-15.9194183349609,9.16542720794678,4.8888888359,0.0153174885,0.2490711957,2.7777776718,15.7966995239258,-0.0264597759,-0.0282084849
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.6157224178,66.709236145,7.29562091827393,-189.024612426758,0.354042232036591,419.275756835938,0.0,0.0329734981060028,5.06152582168579,0.135009005665779,1.0983332396,4.23519515991211,1081.0114746094,0.0,0.0,0.967026472091675,2.3279147148,0.0370370373,0.560452342033386,0.282014816999435,0.717985212802887,0.2113743275,0.015625,3.66969990730286,9.1254653931,117.0,0.274429202079773,0.0,0.433054328,0.0949643031,0.0,0.0,-0.0974945724010468,1.57000005245209,9.2299995422,52.3382377625,-0.0891679823,7.0,13.4666976928711,0.0225294567644596,2.83200001716614,1.017927289,14.2963895797729,-42.2709312438965,9.76814460754395,4.0221605301,-0.1844205707,0.7597144246,1.7751479149,35.393798828125,-0.0211005118,0.0280409735
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,5.46603488922119,91.0941925048828,0.552041709423065,157.930114746094,1.0,0.366417199373245,17.9539775848389,0.346942931413651,0.5773502588,4.34898233413696,79.0419998169,0.0,0.0,0.633582770824432,0.0,0.0,7.62136220932007,0.682725489139557,0.317274510860443,0.0,0.0,-0.0716999992728233,0.0,9.0,0.431144595146179,0.0,0.0965122357,0.0,0.0,0.0,-0.087241679430008,1.46000003814697,44.0800018311,5.1344571114,-0.0441818237,3.0,0.00514088990166783,0.0699945837259293,0.32600000500679,0.0,91.3350524902344,-21.7463111877441,17.4472122192383,1.3333333731,-0.0040742932,0.1118033975,,13.9007997512817,0.0,0.0
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,2.9039888382,25.8980331421,26.0073127746582,62.6033668518066,0.156540989875793,261.701599121094,4.0,0.465877950191498,3.49070000648499,0.118181943893433,1.562948823,11.5866565704346,983.7916870117,0.0,0.0,0.534122049808502,0.7960755229,0.1360827684,0.732182562351227,0.563885450363159,0.436114579439163,0.3683905602,0.0500000007,-2.74819993972778,1.1905508041,328.0,1.24972522258759,7.3807134628,0.7532510757,0.0781284347,0.8728715777,7.6475028992,-0.120283626019955,1.78999996185303,,23.5378284454,-0.4410867393,5.0,7.55260324478149,0.0482643395662308,-1.40199995040894,2.3910348415,228.26432800293,-58.9348793029785,23.6478824615479,7.135802269,-0.1430175602,0.5867485404,5.1199998856,62.8157997131348,0.3217730224,0.0094056437
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.0736036301,8.4951105118,8.61044883728027,103.144470214844,0.258414387702942,252.091644287109,1.0,0.27831095457077,8.54420375823975,0.230724766850471,0.402368933,7.9871621131897,432.9776611328,0.0,0.0,0.72168904542923,0.2603007555,0.1020620763,1.94460344314575,0.647641241550446,0.352358788251877,0.0589255653,0.0248451997,-1.230299949646,1.0,90.0,0.685615122318268,3.3019273281,0.2098602802,0.0124225998,0.0,4.2982797623,-0.076829619705677,1.67999994754791,68.0100021362,11.8544330597,-0.0888102502,10.0,1.51363813877106,0.0654599741101265,-0.570999979972839,0.5690355897,97.2162017822266,-26.8371887207031,22.8656826019287,4.0,0.0089321025,0.1343643665,2.2857143879,12.7256002426147,0.015196519,-0.111980997
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,1.5505925417,16.5420475006,21.9833126068115,235.467071533203,0.301293849945068,402.118621826172,0.0,0.0962278693914413,0.566313445568085,0.362270295619965,0.402368933,5.59992361068726,484.1440429688,0.0,0.0,0.903772115707397,0.2059738338,0.0,2.11908173561096,0.764609217643738,0.235390797257423,0.0,0.0,-0.134900003671646,0.0,159.0,0.765331566333771,3.9779007435,0.3342649639,0.0,1.0,1.6708126068,-0.0373738408088684,1.78999996185303,58.9700012207,16.0433826447,-0.2671000957,6.0,0.0181980095803738,0.0282873082906008,2.22900009155273,0.6898264289,42.815013885498,-16.6288776397705,12.5859756469727,8.5917158127,0.214601621,0.1079784781,6.1224489212,44.2860984802246,-0.1663943976,0.0677917004
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.6280768514,12.9294204712,8.04203510284424,-35.873706817627,0.237448588013649,124.089347839355,1.0,0.646929919719696,9.34545135498047,0.195751592516899,0.9082483053,9.0733470916748,281.2577209473,0.0,0.0,0.353070080280304,0.2177844942,0.0,5.41738843917847,0.448964476585388,0.551035523414612,0.0,0.0,-0.118600003421307,0.3333333433,72.0,0.632397055625916,0.0,0.3800007701,0.0,1.0,1.4142135382,-0.146030768752098,1.01999998092651,114.0500030518,14.1778402328,-0.1814694554,6.0,0.0140659604221582,0.0734548196196556,-0.767000019550323,0.0,227.368789672852,-51.3236999511719,25.8162956237793,4.760330677,0.0542981774,0.1852604002,4.4800000191,28.9158992767334,0.0062545137,-0.2266489565
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.2219326496,10.3528184891,7.15524196624756,-25.4465808868408,0.365949690341949,281.776763916016,0.0,0.203199401497841,10.2133951187134,0.222205117344856,0.9714044929,6.35626459121704,444.0941772461,0.0,0.0,0.79680061340332,0.4230425358,0.0680413842,5.34820795059204,0.464021414518356,0.535978555679321,0.1753664762,0.0240562614,-1.25680005550385,1.6509636641,99.0,0.454946041107178,1.6509636641,0.1799042374,0.0354054645,0.0,5.8538007736,-0.0808700248599052,1.57000005245209,92.0699996948,14.0433835983,-0.0076966789,11.0,1.57954621315002,0.0508265867829323,1.11899995803833,0.9780956507,71.8584671020508,-28.5984897613525,17.9740715026855,3.5999999046,-0.0412283801,0.2596864402,2.2145328522,9.67249965667725,0.00082837,-0.0829816088
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.4393373132,0.0,8.47524166107178,139.339126586914,0.515052974224091,163.975234985352,0.0,0.416443735361099,16.3109531402588,0.275024473667145,0.2041241527,5.65577030181885,108.833946228,0.0,0.0,0.583556294441223,0.0527046286,0.0,12.7036104202271,0.747940599918365,0.252059429883957,0.0,0.0,-0.641600012779236,0.0,25.0,0.570690453052521,0.5,0.2770530879,0.0,0.0,2.0,-0.0958565101027489,1.57000005245209,32.7599983215,6.5489382744,-0.100388512,0.0,0.411650568246841,0.0716309547424316,-0.861999988555908,0.0,117.017776489258,-26.9350090026855,20.1277980804443,1.0,-0.0761098117,0.1178511307,0.6399999857,17.0060005187988,0.0379717872,0.0
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.1933491677,0.0,5.46603488922119,44.4118347167969,0.467325210571289,220.648849487305,2.0,0.285713642835617,12.2574892044067,0.297137260437012,0.4082483053,6.48672771453857,132.2931518555,0.0,0.0,0.714286386966705,0.0456435457,0.0,6.59957838058472,0.571885168552399,0.428114801645279,0.0,0.0,0.519200026988983,0.0,19.0,0.422342300415039,0.0,0.0985980704,0.0,0.0,1.0,-0.0756545960903168,1.57000005245209,44.0800018311,6.1344571114,-0.054764349,5.0,0.269568651914597,0.0679777935147285,0.617999970912933,0.0,88.2592544555664,-23.3703174591064,20.9988918304443,2.25,0.0066322172,0.0645497218,4.0,18.5485000610352,-0.0011669047,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,4.53562116622925,29.1474514007568,0.5,245.472900390625,0.0,0.0,26.4853439331055,0.333176523447037,0.5773502588,1.61536419391632,39.6477241516,0.0,0.0,1.0,0.0,0.0,4.1283130645752,0.55936998128891,0.440629988908768,0.0,0.0,-0.280600011348724,0.0,9.0,0.148423328995705,0.0,0.0876120478,0.0,0.0,0.0,-0.0584584213793278,1.24000000953674,45.8199996948,5.9089260101,-0.0013504021,2.0,0.0787363573908806,0.0268079321831465,0.34799998998642,0.0,0.0,-14.3499584197998,6.58062124252319,1.3333333731,-0.0424556248,0.0745356008,,8.30230045318604,0.0,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.5669417381,0.0,7.21924209594727,114.498062133789,0.288775503635406,203.326599121094,0.0,0.249740287661552,11.3033313751221,0.196890890598297,0.2886751294,6.80040836334229,212.8500671387,0.0,0.0441941731,0.750259697437286,0.0754441768,0.1443375647,7.81399965286255,0.711244583129883,0.288755416870117,0.0,0.0220970865,-0.884400010108948,0.0,29.0,0.684279382228851,0.0,0.1436853558,0.0,0.0,0.5,-0.0732632279396057,1.24000000953674,59.9399986267,7.4399523735,-0.1179573461,5.0,0.782163381576538,0.0925912335515022,0.347000002861023,0.0,67.6816864013672,-19.8549423217773,25.0929927825928,1.6326531172,0.0580769815,0.0625,0.9795918465,18.7336006164551,-0.0119623141,0.0
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InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.1923041344,65.2825164795,3.0,-251.890090942383,0.25131094455719,359.515411376953,0.0,0.233667060732841,13.7745981216431,0.15365169942379,1.0419658422,7.09278678894043,1059.8267822266,0.0,0.0,0.766332924365997,1.9576522112,0.0370370373,7.05009078979492,0.231539100408554,0.768460929393768,0.2005264312,0.015625,3.0466001033783,9.1254653931,132.0,0.235952839255333,0.25,0.407686919,0.0864933357,0.0,5.2414827347,-0.127611264586449,1.67999994754791,47.5800018311,45.5709915161,0.0099940477,10.0,9.28177165985107,0.032226774841547,1.87600004673004,1.3082382679,109.621948242188,-59.8672142028809,15.11878490448,4.6799998283,-0.0579407625,0.6919466853,2.0204081535,34.8596000671387,-0.2312930375,0.0032434049
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InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,5.6314845085,53.1272735596,32.8717613220215,272.744232177734,0.159876197576523,405.070343017578,2.0,0.232164606451988,3.59239029884338,0.123063117265701,2.872304678,10.5754194259644,1618.4118652344,0.2886751294,0.1272402257,0.767835378646851,3.6211569309,0.3832766414,0.0232210140675306,0.758501648902893,0.241498380899429,0.5941160321,0.2253660858,-0.567399978637695,5.6882185936,330.0,1.82767510414124,4.1308517456,0.8281776309,0.3014872968,0.0,9.9464664459,-0.0601615868508816,2.45000004768372,96.3000030518,28.0068016052,-0.3754433692,3.0,0.321942746639252,0.0379990674555302,0.0179999992251396,3.4538354874,122.478065490723,-31.7381496429443,20.0463485717773,6.0637497902,-0.0135768084,1.5061266422,2.8061225414,78.9782028198242,-0.0446508452,-0.0186759848
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,1.9127939939,17.0448513031,15.2176561355591,,,,1.0,,,,1.1064931154,,685.5991821289,0.0,0.0840206891,,0.4775949419,0.3525591791,,,,0.3853797615,0.0795777291,-0.510399997234344,0.825481832,244.0,,3.1932263374,0.5094245672,0.0529007539,1.3374806643,5.4799137115,,1.46000003814697,107.1500015259,20.5378284454,-0.2638988197,14.0,0.260508149862289,,1.52999997138977,1.6986192465,,,,5.5576558113,-0.0846107677,0.2734458447,3.25,32.2709999084473,0.2057197988,-0.0412510037
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.249296993,2.3320920467,9.43324184417725,124.128395080566,0.456663727760315,242.791412353516,3.0,0.222335457801819,9.11669063568115,0.418607264757156,0.4082483053,3.79039287567139,146.1115112305,0.0,0.0,0.777664542198181,0.0481125228,0.0,3.08052444458008,0.698792576789856,0.301207453012466,0.0,0.0,0.10530000180006,0.0,31.0,0.438647419214249,0.0,0.2498921156,0.0,0.0,0.5,-0.0618737787008286,1.67999994754791,26.2999992371,7.5489382744,-0.1497240514,5.0,0.0110880900174379,0.038886796683073,0.694000005722046,0.0,69.4144287109375,-19.3173542022705,12.1406850814819,3.2000000477,0.0409824811,0.0833333358,5.3333334923,21.1049995422363,-0.0115832202,-0.0046212613
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.4280598164,13.4948320389,15.694483757019,153.771484375,0.255200922489166,314.151763916016,0.0,0.255150705575943,2.86352610588074,0.162802949547768,0.8164966106,9.72052383422852,612.1735229492,0.0,0.0,0.744849324226379,0.29252249,0.0833333358,3.53310537338257,0.682294964790344,0.317705035209656,0.1178511307,0.027777778,0.124099999666214,0.9654893875,171.0,0.925236582756042,4.2514147758,0.310905695,0.0252291188,0.0,6.7440257072,-0.0601071119308472,2.00999999046326,65.3399963379,15.2689142227,-0.2048461586,11.0,0.0154008101671934,0.054644625633955,2.53900003433228,1.1026867628,107.613777160645,-25.3511085510254,23.0472202301025,5.671875,0.0651179329,0.2072764188,4.1522493362,22.5870990753174,-0.0096387519,-0.0312455501
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,4.4654970169,27.9962768555,37.8566246032715,361.900726318359,0.205830737948418,568.768371582031,1.0,0.116722002625465,3.29434609413147,0.170805588364601,2.3896286488,12.6079940795898,1637.8659667969,0.2041241527,0.0,0.883278012275696,2.2913756371,0.0589255653,1.34827291965485,0.781009793281555,0.218990221619606,0.2184433639,0.0441941731,4.16400003433228,1.9700837135,569.0,1.18252205848694,10.9012756348,0.283362031,0.158098042,0.0,12.6900701523,-0.0349090248346329,3.66000008583069,26.2999992371,25.5489387512,-0.1777682006,10.0,17.3388957977295,0.0304067470133305,6.89799976348877,2.6497395039,75.1606903076172,-22.4789352416992,19.5797882080078,10.87109375,0.0595415756,1.6227189302,8.7923879623,105.91429901123,-0.0149074355,-0.0144465305
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,2.5945868492,30.5556964874,19.0240707397461,,,,0.0,,,,1.4457057714,,1015.9661254883,0.0,0.1130776331,,0.7559168935,0.2874574661,,,,0.4640416205,0.1112818047,0.187299996614456,2.5250647068,270.0,,1.3103706837,0.4386627376,0.1138591543,1.2495759726,5.6937861443,,1.57000005245209,115.3600006104,26.8911132813,-0.2238088846,15.0,0.0350812897086143,,1.76800000667572,2.2708842754,,,,5.7600002289,-0.0849646777,0.5739851594,3.4844443798,29.889799118042,0.2469343245,-0.2254374474
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,1.1547832489,15.0448522568,10.3912420272827,,,,1.0,,,,1.1123723984,,505.7511291504,0.0,0.0340206921,,0.2652790248,0.1513747126,,,,0.2431208491,0.0348563716,-0.309399992227554,0.825481832,194.0,,1.6509636641,0.4287234247,0.029990809,0.3651483655,4.1418600082,,1.24000000953674,127.4300003052,18.5378284454,-0.1991003454,14.0,0.0957283601164818,,2.30399990081787,1.3166297674,,,,5.7777776718,-0.1357632577,0.213915512,4.3878116608,23.0333995819092,0.246946618,-0.0777530223
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.7011891603,5.9034748077,7.39924192428589,-26.0597076416016,0.359306991100311,301.181945800781,0.0,0.0,26.7178535461426,0.142974570393562,0.0,2.33794331550598,264.4690856934,0.0,0.0,1.0,0.0,0.0,0.481110244989395,0.456737607717514,0.543262422084808,0.0,0.0,1.97959995269775,0.0,38.0,0.214776143431664,3.9654064178,0.0981695801,0.0,0.0,0.0,-0.0868520960211754,1.67999994754791,0.0,21.4255065918,-0.0503204875,2.0,3.91881608963013,0.0257736630737782,1.94000005722046,0.0,0.0,-26.1582832336426,7.7625617980957,5.0,-3.27980269503314e-05,0.0,5.3333334923,30.9741992950439,0.0264205374,-0.0490519926
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,2.9746587276,12.6644620895,32.2277946472168,438.442535400391,0.188587740063667,574.144958496094,0.0,0.0,0.866481304168701,0.0510710850358009,0.2886751294,8.44936275482178,732.1090698242,0.0,0.0,1.0,0.1577350199,0.0,0.769391775131226,0.881822168827057,0.118177816271782,0.0,0.0,-2.82859992980957,0.0,319.0,0.776096403598785,17.1586456299,0.0618683212,0.0,1.0,0.0,-0.0138499671593308,2.55999994277954,32.6699981689,17.4944458008,-0.0366798937,3.0,8.00097751617432,0.0256319064646959,5.6269998550415,0.9154034257,0.0,-7.95188856124878,14.7164287567139,13.0666666031,0.0339780115,0.1414213628,13.0,54.0806999206543,-0.0256960653,-0.0023347437
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0912870914,0.0,3.93962097167969,100.624130249023,0.745722830295563,260.37890625,1.0,0.194080784916878,46.7599716186523,0.416630834341049,0.0,5.48316860198975,80.1797943115,0.0,0.0,0.805919229984283,0.0,0.0,28.2096347808838,0.655724823474884,0.344275176525116,0.0,0.0,0.635500013828278,0.0,14.0,0.226337909698486,1.0,0.0975515917,0.0,0.0,0.0,-0.0631393864750862,1.67999994754791,23.7900009155,4.3599882126,-0.0246754568,4.0,0.403860241174698,0.0525294728577137,0.319999992847443,0.0,62.7042274475098,-20.3992710113525,16.9713859558105,3.0,-0.0208298843,0.0,4.0,16.2707004547119,-0.0032704575,0.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.6432700753,11.8469696045,7.68003511428833,4.28828191757202,0.328821033239365,310.654296875,0.0,0.0973070487380028,11.0113668441772,0.231578692793846,0.8796527982,3.81942963600159,273.6024475098,0.0,0.0,0.902692973613739,0.265360415,0.0,0.655455410480499,0.506230413913727,0.493769586086273,0.0,0.0,-0.0163000002503395,0.0,81.0,0.424489259719849,0.0,0.1578584015,0.0,2.3784141541,0.0,-0.0733166635036469,0.800000011920929,114.3700027466,14.1233472824,-0.091661036,9.0,0.00026569000328891,0.0322495698928833,0.47299998998642,0.1924500912,33.4874153137207,-25.2313213348389,11.0984210968018,4.760330677,0.1033010334,0.1931695044,4.4800000191,25.9393005371094,-0.1458952576,0.0800224319
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,4.2694959641,20.448923111,19.2964839935303,115.090484619141,0.214725717902184,356.440826416016,0.0,0.0,0.0379451662302017,0.124115839600563,0.8961623907,2.67518043518066,931.0328979492,0.0,0.0,1.0,2.3369886875,0.055555556,0.0,0.661444008350372,0.338555961847305,0.2059503794,0.1290994436,2.48729991912842,1.5,91.0,0.42375448346138,0.0,0.105320245,0.4450333714,1.0,0.0,-0.0392890684306622,1.57000005245209,83.2699966431,24.7499504089,-0.0814521536,3.0,6.18666124343872,0.0210561100393534,1.8289999961853,0.9937934875,0.0,-14.0042295455933,7.50525760650635,3.5999999046,0.0874128342,1.5651476383,1.9753086567,49.611499786377,-0.0600733235,0.0164319053
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,3.0034515858,18.1909141541,17.7181053161621,175.285659790039,0.252102106809616,360.992584228516,1.0,0.153348788619041,12.1696081161499,0.161911249160767,1.0769033432,8.13143539428711,1001.186706543,0.0,0.0279508494,0.846651196479797,1.160639286,0.3611111045,3.06244611740112,0.705552458763123,0.2944475710392,0.6679276228,0.119307816,0.139400005340576,7.2428865433,186.0,0.81933730840683,4.5087976456,0.1377823055,0.1839441806,0.0,10.8201303482,-0.05172498524189,2.45000004768372,,16.0799636841,-0.0926840603,7.0,0.0194323603063822,0.0447280257940292,2.93600010871887,3.0003650188,65.3843994140625,-22.0543422698975,19.0710010528564,3.785599947,0.0620211847,0.5573014617,1.645714283,22.807300567627,-0.0525816344,0.0275278315
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,2.5082190037,31.497220993,15.7444486618042,,,,1.0,,,,1.4457057714,,964.8112182617,0.0,0.1130776331,,0.6785391569,0.2874574661,,,,0.4640416205,0.1071086675,0.318199992179871,3.3865456581,270.0,,1.3103706837,0.4874117076,0.1117725894,0.3380616903,5.8710155487,,1.57000005245209,132.6799926758,27.3055934906,-0.2895410359,16.0,0.101251237094402,,1.75300002098083,2.2708842754,,,,5.7600002289,0.0506628677,0.4359222054,3.4844443798,26.1991996765137,0.0501368046,-0.0790845007
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InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.4434306622,58.8057632446,3.19320702552795,-254.524887084961,0.362385421991348,332.033264160156,0.0,0.145253390073776,10.1861610412598,0.221260190010071,1.1547005177,4.30238103866577,991.5759277344,0.0,0.0,0.854746580123901,2.303845644,0.0370370373,6.26525259017944,0.172390818595886,0.827609181404114,0.2222222239,0.015625,3.26119995117188,9.1254653931,102.0,0.16943271458149,0.0,0.3439757228,0.0955731347,0.0,0.0,-0.120421901345253,1.46000003814697,20.2299995422,51.3382377625,-0.0017289914,7.0,10.635425567627,0.0285115260630846,2.31299996376038,0.8293446302,56.424861907959,-46.778865814209,11.0755338668823,3.3950617313,-0.1700844914,0.7645850778,1.5625,30.642599105835,-0.0847692788,-4.79899244965054e-06
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InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.1857022047,7.394010067,8.29924201965332,95.6704940795898,0.489779651165009,336.869018554688,0.0,0.0763159543275833,13.6318159103394,0.155686259269714,0.2041241527,5.36035299301147,382.3074951172,0.0,0.0,0.923684060573578,0.2543766201,0.1020620763,3.56464242935181,0.631162703037262,0.368837296962738,0.0721687824,0.0248451997,0.755900025367737,0.0,60.0,0.33978745341301,4.9414539337,0.1095558256,0.0175682101,0.0,3.4941356182,-0.0574223212897778,1.89999997615814,,16.0727424622,-0.049403023,6.0,0.571384787559509,0.0403012111783028,1.85399997234344,0.3484617174,27.8325481414795,-20.9420108795166,14.6979150772095,3.1111111641,0.0027496896,0.1178511307,1.7999999523,10.3277997970581,-0.0377670303,0.043847505
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InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,9.9060621262,123.2766876221,57.0782089233398,-3.94742751121521,0.0736392587423325,1028.28369140625,0.0,0.102519385516644,2.20411777496338,0.0776234716176987,6.6736111641,40.4599876403809,4515.9760742188,0.7814744115,0.0,0.897480607032776,4.1320590973,0.4138605297,0.0312142483890057,0.498277366161346,0.501722633838654,0.8468386531,0.1453347504,0.0215000007301569,17.0322761536,2639.0,1.93885660171509,19.229757309,0.957324028,0.2694234848,0.0,40.294418335,-0.0725765898823738,3.66000008583069,243.4299926758,81.5679016113,-0.3706892133,51.0,0.000462249998236075,0.0308212358504534,8.20300006866455,10.151807785,117.461036682129,-83.1542434692383,35.3132667541504,18.0926647186,0.0398161225,2.4423377514,10.9936227798,73.8294982910156,0.0326639935,-0.1393935531
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InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,14.5842199326,493.3142700195,14.8159999847412,-542.586730957031,0.239429712295532,682.41796875,0.0,0.0145176323130727,2.40699625015259,0.100675337016582,2.1966664791,5.59420251846313,3610.5883789063,0.0,0.0,0.985482394695282,11.1241140366,0.0740740746,1.23161435127258,0.108224220573902,0.891775786876678,0.4227486551,0.03125,8.73390007019043,22.3797340393,368.0,0.136760264635086,0.0,0.5131111145,0.3196266592,0.0,0.0,-0.0887485146522522,1.57000005245209,9.2299995422,456.3553771973,-0.0549830124,13.0,76.281005859375,0.0116663500666618,9.02400016784668,3.1806554794,10.0530395507812,-61.4557723999023,8.07860946655273,7.0869245529,-0.2984884679,2.5570132732,3.2544379234,87.6100997924805,-0.0285050403,0.1235280558
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.6277871132,28.8032245636,19.0188980102539,41.1097602844238,0.224032878875732,511.287170410156,1.0,0.161692067980766,3.4835901260376,0.198114201426506,2.8782706261,12.2363586425781,1129.8273925781,0.4082483053,0.2314550281,0.838307917118073,2.3336129189,0.5345178246,0.112147636711597,0.533701837062836,0.466298162937164,0.6119661927,0.3630804121,1.23710000514984,1.7710301876,292.0,0.78445440530777,4.2514147758,0.4441135526,0.3321371675,0.0,8.6646566391,-0.0710064098238945,2.33999991416931,46.5299987793,35.7489128113,-0.1889065951,7.0,1.53041636943817,0.0328949727118015,3.59400010108948,1.7976647615,98.616600036621,-43.3070755004883,20.0627689361572,4.8355555534,-0.1510791332,2.2588527203,3.3217992783,44.3660011291504,0.1687246114,-0.0056640813
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.2406409979,6.3283677101,13.2812767028809,97.1359329223633,0.295080929994583,321.837341308594,0.0,0.0,14.0675754547119,0.245166033506393,0.5,1.8340607881546,253.1206359863,0.0,0.0,1.0,0.4244661927,0.0,0.0,0.650908410549164,0.349091559648514,0.0,0.0,-0.682500004768372,0.0,43.0,0.291387349367142,0.5,0.0652778372,0.0,0.0,2.0,-0.0401595532894135,1.67999994754791,45.8199996948,9.9089260101,0.0070209564,2.0,0.465806245803833,0.0177068319171667,1.442999958992,0.0,0.0,-12.924843788147,5.69871950149536,3.9375,-0.0229397994,0.1721325964,2.8125,23.8108997344971,-0.015499806,-0.0012202695
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.7044349909,8.7127532959,6.72603511810303,-90.661880493164,0.336679548025131,284.653717041016,0.0,0.0,21.8762626647949,0.192337721586227,0.2886751294,1.48546695709229,310.0862731934,0.0,0.0,1.0,0.7423074841,0.0,0.0,0.340750575065613,0.659249424934387,0.0,0.0,2.2056999206543,0.0,29.0,0.173341244459152,0.5,0.1493640989,0.0,0.0,2.0,-0.111809693276882,1.46000003814697,0.0,29.1382598877,-0.0248940159,0.0,4.8651123046875,0.0183328203856945,2.37899994850159,0.0,0.0,-31.8270454406738,5.21850538253784,3.2000000477,-0.0746820495,0.3273268342,3.0,29.6690998077393,0.0,0.0248940159
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InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,3.4498536587,44.1858177185,15.9924840927124,,,,0.0,,,,1.9612092972,,1322.0717773438,0.0,0.0,,1.3130549192,0.1689578593,,,,0.5330114365,0.0618999414,-2.92689990997314,15.1241436005,368.0,,2.6010227203,0.730861187,0.1143441796,0.0,15.9185342789,,2.33999991416931,127.4499969482,27.4212837219,-0.1269533187,11.0,8.56674385070801,,0.0280000008642673,4.1134428978,,,,6.4814815521,-0.2513074577,0.687337935,3.1653478146,26.5088005065918,-0.1465275437,0.2308127284
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.4371294975,13.4354858398,11.3216562271118,67.6783599853516,0.347589910030365,321.980102539062,1.0,0.116514347493649,13.9179468154907,0.325604110956192,0.5948190093,4.25559616088867,535.9420776367,0.0,0.0,0.883485674858093,0.4179237783,0.1020620763,0.78846538066864,0.59285181760788,0.407148212194443,0.0589255653,0.032075014,-0.135000005364418,1.0,127.0,0.465195149183273,6.0836434364,0.1796764582,0.016037507,1.0,4.7451028824,-0.0574133060872555,1.89999997615814,49.7400016785,14.2689142227,-0.0850052238,11.0,0.0182249993085861,0.0320406518876553,2.46199989318848,0.7491334081,42.4628295898438,-20.9238739013672,11.6769895553589,4.8888888359,0.0551848859,0.2289768755,2.7777776718,19.2952995300293,-0.0864850506,0.0287821013
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InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.817563653,10.328368187,16.2628974914551,195.209625244141,0.49388512969017,338.093170166016,0.0,0.123257830739021,23.4749660491943,0.261582762002945,1.7844570875,3.50844717025757,578.7680053711,0.25,0.0,0.87674218416214,1.1410108805,0.0589255653,0.444226950407028,0.753108501434326,0.246891498565674,0.2357022613,0.0360843912,1.94889998435974,0.5,70.0,0.448809087276459,1.5,0.1242637783,0.1229845658,0.0,4.1601676941,-0.0416117645800114,2.33999991416931,17.0699996948,10.7744693756,-0.0354303122,4.0,3.79821109771729,0.0235931519418955,1.98199999332428,0.8880711794,47.5312232971191,-16.0465126037598,9.09809398651123,2.5599999428,-0.0288949125,1.4945642948,2.2857143879,42.6464004516602,0.0151210744,-0.0129277408
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InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.0044116974,69.986946106,2.51999998092651,-309.371368408203,0.16666667163372,377.992340087891,0.0,0.0,9.48900604248047,0.16666667163372,1.1547005177,1.62891972064972,1112.0291748047,0.0,0.0,1.0,2.7789914608,0.0370370373,0.843872129917145,0.0907703042030334,0.909229695796967,0.2222222239,0.015625,4.4657998085022,9.1254653931,102.0,0.0684045404195786,0.0,0.2987281978,0.1063025072,0.0,0.0,-0.114199325442314,1.46000003814697,0.0,58.2765197754,0.0,6.0,19.9433689117432,0.0114007573574781,3.37199997901917,0.8293446302,0.0,-43.1664695739746,4.30939912796021,3.3950617313,-0.1493640989,0.8504200578,1.5625,33.6935997009277,-0.0746820495,0.0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,2.1421632767,18.9928302765,15.2612771987915,118.172630310059,0.264996498823166,367.026031494141,0.0,0.182808071374893,11.3277463912964,0.230691328644753,0.7580912113,8.4521131515503,846.2150268555,0.0,0.0,0.817191958427429,0.5703378916,0.1513747126,0.565884649753571,0.631557047367096,0.368442952632904,0.2513756454,0.0518340394,0.235200002789497,3.1473453045,194.0,0.775557816028595,8.7370290756,0.2977082729,0.0675251037,0.0,11.1401453018,-0.0559189952909946,2.45000004768372,41.8199996948,16.9089260101,-0.271495074,14.0,0.0553190410137177,0.0419005490839481,4.6729998588562,2.0926449299,82.104721069336,-25.1149406433105,18.8188247680664,5.3650794029,0.2121368498,0.2552525103,2.7654321194,15.2441997528076,-0.0975995958,0.0004799037
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.2045097351,30.6373195648,24.5489330291748,86.0111541748047,0.216754674911499,458.834350585938,1.0,0.247459918260574,10.3334798812866,0.169248566031456,0.9457057714,16.4735355377197,1153.2227783203,0.0,0.0,0.752540051937103,0.7437485456,0.0833333358,4.99795818328857,0.570533990859985,0.429466009140015,0.1070380881,0.027777778,1.11759996414185,0.6850067377,343.0,0.872618973255157,15.6577882767,0.3837138414,0.0320644565,0.0,10.6466913223,-0.0847485437989235,2.45000004768372,40.5400009155,36.3344345093,-0.1779909134,7.0,1.24902975559235,0.0443133115768433,4.29199981689453,2.0522091389,150.879821777344,-51.6723899841309,27.0184555053711,9.8336486816,-0.0983399823,0.3687398434,6.8165678978,52.5234985351562,0.133934468,-0.0159243532
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.8391122818,3.8303692341,8.77324199676514,88.4558410644531,0.481271296739578,310.537506103516,0.0,0.0616979077458382,9.82724475860596,0.159382924437523,0.2041241527,4.02291870117188,265.9902648926,0.0,0.0,0.938302099704742,0.0977283865,0.1020620763,0.566398739814758,0.63363653421402,0.36636346578598,0.0721687824,0.0304290317,0.223100006580353,0.0,60.0,0.35554900765419,3.9654064178,0.1474818736,0.0136082759,1.0,0.0,-0.0452778674662113,1.46000003814697,41.9000015259,10.2689142227,-0.0556828603,4.0,0.0497736111283302,0.0367281027138233,0.449000000953674,0.3484617174,20.4193458557129,-14.9850206375122,12.1554174423218,3.1111111641,-0.0484479927,0.0577350259,1.7999999523,30.0191993713379,0.0549362823,-0.0238798298
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,3.3090133667,26.7419090271,16.1590690612793,-95.260108947754,0.186718568205833,535.160095214844,1.0,0.12841622531414,8.2421760559082,0.322192192077637,2.3797726631,13.9794454574585,1184.4871826172,0.2886751294,0.0441941731,0.871583759784698,1.1683001518,0.3735969365,0.0,0.422427743673325,0.577572286128998,0.6281752586,0.1538961083,0.91949999332428,5.931661129,342.0,0.611017882823944,9.7283735275,0.503978014,0.2199376374,0.0,17.9952964783,-0.063226006925106,2.55999994277954,29.1000003815,25.6405887604,-0.2224877775,15.0,0.845480263233185,0.0370800867676735,5.91900014877319,3.4092197418,78.8486938476562,-38.8213233947754,22.7674999237061,5.6528925896,-0.212783128,0.6169664264,3.1224489212,18.4771003723145,0.2329902351,-0.0312727019
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,3.1294419765,43.3010635376,10.6616563796997,45.1828193664551,0.192016020417213,251.723190307617,0.0,0.45771124958992,6.48005199432373,0.116388998925686,1.5431425571,12.4829549789429,1242.8258056641,0.0,0.0,0.542288720607758,1.2471339703,0.1657312959,0.785302758216858,0.548668801784515,0.451331198215485,0.4539051354,0.0614449754,-1.90849995613098,17.2629127502,250.0,1.02734875679016,3.8198368549,0.5021912456,0.1164510772,0.0,14.0497217178,-0.119256757199764,2.45000004768372,94.8300018311,22.8723449707,-0.0496892892,19.0,3.64237213134766,0.0579338185489178,1.19200003147125,3.6504709721,212.463455200195,-55.3573951721191,26.8921031951904,5.080078125,-0.0316865593,0.5564007759,2.0860118866,18.385799407959,-0.1738053858,-0.2428369969
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,1.9253698587,23.6017208099,26.275276184082,56.1069068908691,0.162312388420105,268.502655029297,0.0,0.338183730840683,0.688391208648682,0.232512667775154,2.4018611908,8.15960216522217,560.5705566406,0.3535533845,0.0288675129,0.661816298961639,0.7200897932,0.2198219895,0.555045068264008,0.569147288799286,0.430852711200714,0.3221042752,0.0621898733,-0.354999989271164,0.5,205.0,1.09864985942841,1.3103706837,0.6712301373,0.0674257502,0.8164966106,2.9416828156,-0.0854794755578041,1.01999998092651,,27.3771915436,-0.5136448741,8.0,0.126025006175041,0.0495731718838215,-1.21200001239777,1.4019893408,137.203063964844,-34.6795120239258,20.1121196746826,5.5576558113,0.1829884946,0.4837091267,4.4236111641,33.9707984924316,0.1462281346,-0.2713917792
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,3.32289505,25.8277587891,32.3397598266602,355.218994140625,0.230522707104683,570.843688964844,0.0,0.0630951151251793,4.51673698425293,0.0719977170228958,1.1498298645,15.5080289840698,1293.1911621094,0.0,0.0,0.936904907226562,0.9568277001,0.1853954047,0.283028870820999,0.791503965854645,0.208496034145355,0.1767766923,0.0526229776,0.214000001549721,0.7937005162,377.0,1.1971161365509,15.0166501999,0.4163332582,0.042093195,0.6324555278,11.0710687637,-0.0249217860400677,2.89000010490417,,22.8544330597,-0.2736110687,7.0,0.0457959994673729,0.041774682700634,3.18300008773804,2.607357502,38.4430160522461,-15.1845140457153,25.4527606964111,9.2091836929,0.0496286266,0.6716586947,5.9504132271,38.6417999267578,0.0724051148,-0.1171218976
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,2.1486902237,17.1028366089,22.9688987731934,212.827560424805,0.239195823669434,419.419860839844,0.0,0.186484217643738,9.08724212646484,0.0680282711982727,0.8164966106,12.3214540481567,714.4066162109,0.0,0.0,0.813515782356262,0.3390589058,0.25,0.115527451038361,0.70640242099762,0.293597549200058,0.3535533845,0.0758903027,-0.670799970626831,1.5326188803,280.0,1.09267926216125,7.438076973,0.70768255,0.0782360137,0.0,10.8086843491,-0.0712376311421394,2.33999991416931,43.5200004578,19.0978755951,-0.3065399528,8.0,0.449972629547119,0.0463549308478832,1.182000041008,1.7991137505,96.144645690918,-36.727596282959,23.8989562988281,5.1041665077,-0.1861412823,0.3717850149,3.7692308426,32.1209983825684,0.1156070009,0.1365618408
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InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,2.7480063438,27.4274806976,19.82448387146,217.252563476562,0.260506629943848,350.688629150391,1.0,0.217140778899193,4.25846767425537,0.202409699559212,1.0302567482,7.87883234024048,897.0828857422,0.0,0.0340206921,0.782859206199646,0.8683710098,0.2647770047,1.06940603256226,0.742491722106934,0.257508277893066,0.4994339645,0.0802099109,-0.199799999594688,7.2741165161,192.0,0.979050934314728,3.6859939098,0.6182696819,0.1182688028,0.0,11.7452392578,-0.0606365650892258,2.33999991416931,48.6699981689,19.0978755951,-0.3269354999,11.0,0.0399200394749641,0.0392632149159908,1.43499994277954,3.1920762062,97.2701034545898,-27.1626777648926,17.5882987976074,4.3491125107,-0.0773428231,0.3974140882,1.8612126112,24.6411991119385,0.2235426754,-0.1392641366
InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,1.8081157207,18.1000404358,9.1352424621582,1.25299644470215,0.341547966003418,385.613464355469,0.0,0.0387643724679947,5.31137275695801,0.205504924058914,0.7721655369,5.1545147895813,666.3184204102,0.0,0.0,0.961235642433167,0.5205242038,0.1513747126,0.736765205860138,0.50156170129776,0.49843829870224,0.2425468415,0.045572836,-0.0465999990701675,2.3811016083,130.0,0.371896147727966,6.2881627083,0.1360739768,0.0585863516,0.3333333433,8.3025283813,-0.051547784358263,2.00999999046326,58.7099990845,15.2689142227,-0.0160252098,13.0,0.00217155995778739,0.0320289842784405,2.7039999961853,1.7091062069,15.5508832931519,-20.6791343688965,12.8488855361938,4.0221605301,-0.0571546555,0.2410525531,1.9199999571,2.88579988479614,-0.0277461838,0.0610087961
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,8.8078365326,100.7798233032,38.324104309082,-162.618026733398,0.148298472166061,637.529235839844,0.0,0.0628176778554916,0.836227655410767,0.239105775952339,1.7928020954,12.0830783843994,1392.84375,0.1767766923,0.0,0.937182307243347,4.3253679276,0.0,2.10750961303711,0.380473911762238,0.619526088237762,0.0,0.0,5.15250015258789,0.5,287.0,0.722499847412109,3.1885612011,0.7751102448,0.0,0.0,5.5027928352,-0.0910608619451523,1.24000000953674,54.5699996948,288.2968444824,-0.5840318799,5.0,26.5482559204102,0.0261111222207546,5.55000019073486,1.6033978462,42.7324600219727,-61.9452171325684,17.7623977661133,10.6875,0.4159199595,1.883505702,9.5625,101.070198059082,-0.2253397852,-0.1207464859
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.035274744,3.0,8.74565601348877,45.7241477966309,0.20497927069664,360.525146484375,1.0,0.0,5.12482595443726,0.130218967795372,0.2041241527,4.34166097640991,387.9893493652,0.0,0.0,1.0,0.1791524887,0.1020620763,2.06546926498413,0.563413262367249,0.436586737632751,0.0721687824,0.032075014,0.707499980926514,0.0,60.0,0.269739270210266,7.7323160172,0.0012121764,0.0185185187,0.0,3.9654064178,-0.0283708032220602,2.33999991416931,0.0,8.0,-0.0002773625,8.0,0.500556230545044,0.0334029495716095,4.9539999961853,0.3484617174,0.0,-10.2283878326416,12.0426025390625,3.1111111641,-0.0002795044,0.0962250456,1.7999999523,10.1471996307373,-4.66834135295358e-05,-2.49632171289704e-06
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,5.1017775536,36.0,17.4913120269775,144.076644897461,0.0793948397040367,561.085754394531,0.0,0.0,1.05866885185242,0.0817557126283646,1.3605605364,9.32654762268066,1844.7445068359,0.0,0.0625,1.0,1.9770300388,0.4064720273,1.15750634670258,0.628390908241272,0.371609061956406,0.9127560258,0.1812366396,0.766799986362457,14.6705207825,364.0,0.4841148853302,14.7317943573,0.0,0.3519890606,0.0,31.6515140533,-0.0157787799835205,3.76999998092651,0.0,21.0,0.0,18.0,0.58798223733902,0.0296252779662609,10.3190002441406,5.7400894165,0.0,-8.85324954986572,16.6223220825195,5.0,0.0,0.7667872906,1.9262782335,15.2328996658325,0.0,0.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.8170202971,10.9962759018,14.7640695571899,134.489685058594,0.321401596069336,335.710693359375,1.0,0.132213741540909,8.38428783416748,0.162219822406769,0.5374574661,6.62598609924316,621.0122070313,0.0,0.0294627827,0.867786228656769,0.4579790533,0.2347080559,0.64280092716217,0.67382276058197,0.326177269220352,0.3103012145,0.0580769517,0.726000010967255,1.6509636641,140.0,0.661508500576019,5.575545311,0.3455500603,0.0647992268,0.0,8.8311405182,-0.0542898811399937,2.33999991416931,18.4599990845,13.5489377975,-0.2565073073,8.0,0.527076005935669,0.0442736893892288,2.9300000667572,1.6045770645,51.1480407714844,-21.002513885498,17.1276626586914,3.8062283993,0.0878866985,0.2357022613,1.8595041037,22.3738994598389,0.0007842931,-0.0098776864
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,2.1814160347,14.7821063995,12.6080703735352,81.4141616821289,0.305756390094757,492.069305419922,0.0,0.0644278004765511,4.3363823890686,0.122446238994598,0.9855985641,12.1270732879639,867.3635253906,0.0,0.0,0.93557220697403,0.554505229,0.1666666716,3.69475102424622,0.57739645242691,0.42260354757309,0.2845177948,0.055555556,-0.159700006246567,1.5326188803,240.0,0.58519458770752,8.6919021606,0.226807937,0.0702150092,0.0,12.3619976044,-0.0454792156815529,2.45000004768372,35.25,23.8472099304,-0.0856026188,14.0,0.0255040898919106,0.0438387431204319,3.75,1.654253602,33.8861503601074,-23.9200401306152,23.0572242736816,5.3650794029,-0.0193824787,0.42129004,3.5,11.4568004608154,-0.0121596577,-0.0921676308
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.9341638088,24.7133178711,14.7364835739136,99.303565979004,0.232068702578545,481.195159912109,0.0,0.152395829558372,12.1738758087158,0.166679427027702,0.8786585927,16.5049419403076,1242.8643798828,0.0,0.0,0.847604155540466,0.745965302,0.2409509569,5.67691659927368,0.587459444999695,0.412540555000305,0.3526135683,0.0806861296,-0.428700000047684,4.5087976456,329.0,0.725347638130188,13.3375387192,0.1977201402,0.0878422856,0.0,16.1034393311,-0.0481324344873428,2.89000010490417,41.4599990845,20.4944458008,-0.0303143356,19.0,0.183783695101738,0.0512103401124477,6.06400012969971,2.8842940331,86.516960144043,-27.3253650665283,29.0727291107178,6.6352043152,-0.1089319065,0.3536627293,3.365960598,25.4925994873047,0.0154314917,0.0457111448
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.7095928192,11.6610174179,21.295726776123,269.764526367188,0.43388843536377,363.686828613281,0.0,0.121863089501858,9.91003322601318,0.229960754513741,0.2041241527,6.63833904266357,479.1727294922,0.0,0.0,0.878136932849884,0.1822461784,0.0,6.35391664505005,0.825678825378418,0.174321159720421,0.0,0.0,-1.63999998569489,0.0,146.0,0.753016710281372,7.8796372414,0.1420459598,0.0,1.0,0.0,-0.0351028777658939,1.89999997615814,52.9000015259,14.2689142227,-0.0646494702,3.0,2.68959999084473,0.0387015864253044,1.08200001716614,0.6969234347,50.4704895019531,-14.5381135940552,16.0285453796387,9.0909090042,0.0279550813,0.1000000015,7.4380164146,42.9034004211426,-0.0127619645,-0.0478111468
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,2.9263744354,42.7469406128,22.7653121948242,50.8971977233887,0.138348758220673,300.213104248047,0.0,0.448752641677856,3.65239453315735,0.083375409245491,1.325720787,19.3245182037354,974.0842285156,0.0,0.0,0.551247358322144,1.0795983076,0.0453609228,0.141590386629105,0.546728372573853,0.453271627426147,0.2002327889,0.0261891391,-1.07469999790192,7.2741165161,325.0,1.55297935009003,0.7211247683,0.822011292,0.0653670728,1.4142135382,4.3844995499,-0.119320422410965,1.24000000953674,155.4100036621,34.2140007019,-0.3185329437,6.0,1.15498006343842,0.0651542022824287,-1.57200002670288,1.9012957811,244.393768310547,-64.9827194213867,35.4834289550781,8.4444446564,-0.1200175211,0.530714035,4.4963264465,65.4400024414062,0.1645393968,-0.3954253495
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.3214285672,0.0,0.839999973773956,-69.1815338134766,0.5,295.61181640625,0.0,0.0,42.8932113647461,0.5,0.0,2.20437622070312,120.7421798706,0.0,0.0,1.0,0.0,0.0,12.956844329834,0.382985860109329,0.617014169692993,0.0,0.0,0.971199989318848,0.0,14.0,0.0504512675106525,1.0,0.0173531659,0.0,0.0,0.0,-0.0406400747597218,1.46000003814697,0.0,19.4255065918,-0.0043382915,2.0,0.94322943687439,0.0252256337553263,1.98599994182587,0.0,0.0,-12.0136861801147,7.45699548721313,3.0,-0.0086765829,0.0,4.0,20.1837997436523,0.0043382915,0.0
InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,1.7017353773,8.6666183472,15.6252765655518,127.464309692383,0.296838998794556,310.606018066406,0.0,0.192929536104202,11.7843704223633,0.185866251587868,0.4927992821,7.50137710571289,566.2369384766,0.0,0.079056941,0.807070434093475,0.4314230978,0.2011844665,4.06240129470825,0.665599942207336,0.334400057792664,0.1422588974,0.1185854152,0.459199994802475,0.5,106.0,0.783844649791718,0.200000003,0.2354545593,0.057206139,0.0,1.7091480494,-0.0678434744477272,1.46000003814697,85.75,17.9821853638,-0.1695941389,9.0,0.210864633321762,0.0506458841264248,1.99699997901917,0.5877643228,74.2501220703125,-26.1099758148193,19.4913787841797,4.0,0.0231727641,0.2660300732,2.6508874893,26.6548004150391,0.1046085879,-0.1408714056
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.9888436794,13.9962759018,10.9320697784424,106.858924865723,0.412481009960175,360.316467285156,0.0,0.139291644096375,9.47982120513916,0.249726191163063,0.5384516716,9.19957733154297,761.1069946289,0.0,0.0,0.860708355903625,0.4917562306,0.1853954047,8.82255458831787,0.627629995346069,0.372370004653931,0.190371424,0.0598527938,-0.460299998521805,2.3811016083,151.0,0.547424376010895,12.4071960449,0.0752628297,0.0423489958,0.0,11.3998241425,-0.0375254675745964,2.67000007629395,20.2299995422,13.7744693756,-0.0240395702,13.0,0.211876094341278,0.0524942465126514,5.06300020217896,1.3731303215,58.3113555908203,-15.7092046737671,21.9755516052246,4.4814815521,-0.0120746847,0.2200518399,2.2684309483,2.56459999084473,-0.0014493938,-6.77500938763842e-05
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,3.5171353817,39.9677352905,19.1368980407715,163.531356811523,0.198576733469963,296.883422851562,2.0,0.399791419506073,4.09439373016357,0.125235885381699,1.6971409321,12.4957590103149,1243.7789306641,0.0,0.0,0.600208580493927,1.8578864336,0.0925925896,0.944731712341309,0.665305495262146,0.334694504737854,0.355328083,0.0352668539,-0.0286999996751547,16.5081443787,217.0,1.1684238910675,0.0,0.534853518,0.1131630167,0.0,3.6397173405,-0.0941616594791412,2.33999991416931,,21.8723449707,-0.16318129,13.0,0.000823689973913133,0.0510734468698502,2.54999995231628,2.7092251778,197.75032043457,-46.5755348205566,25.2626495361328,5.1747918129,0.0398467965,0.7866490483,2.2843544483,63.5586013793945,-0.4013155699,0.3800618947
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.7062946558,8.8306474686,14.7364835739136,151.693344116211,0.251741081476212,380.979522705078,0.0,0.0,1.72755217552185,0.094676397740841,0.4927992821,4.89709138870239,561.2083740234,0.0,0.0,1.0,0.3771511316,0.1020620763,1.69020962715149,0.69908332824707,0.30091667175293,0.0721687824,0.032075014,0.255699992179871,0.0,148.0,0.460021615028381,9.5630741119,0.0618681349,0.0226804614,1.0,4.4455447197,-0.0278523825109005,2.11999988555908,32.6699981689,13.4944448471,-0.0366808958,6.0,0.0653824880719185,0.0337392091751099,3.41300010681152,0.8577107191,0.0,-10.6111879348755,12.8539485931396,5.6122450829,0.0339740552,0.259272486,4.0,23.5177993774414,-0.0256839655,-0.0023492833
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,3.1979255676,18.3289241791,27.8549671173096,335.784545898438,0.205598652362823,509.918640136719,0.0,0.0,3.14879775047302,0.0567370988428593,0.2041241527,6.45096921920776,807.3916625977,0.0,0.0,1.0,0.1822461784,0.0,0.173209428787231,0.829253077507019,0.170746937394142,0.0,0.0,-2.97059988975525,0.0,196.0,0.657114028930664,22.0455970764,0.0583857149,0.0,1.0,0.0,-0.0194485522806644,2.45000004768372,32.6699981689,16.4944458008,-0.0322742648,3.0,8.82446479797363,0.0248097945004702,4.59000015258789,1.3839732409,0.0,-9.91717910766602,12.6509771347046,9.2421875,0.0289573763,0.1000000015,6.9757785797,47.1974983215332,-0.0211942941,-0.0043426985
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,4.7391581535,31.1003189087,41.0854187011719,390.141052246094,0.17017275094986,612.3095703125,0.0,0.139663308858871,3.68320822715759,0.090940110385418,1.2188655138,21.1074848175049,1564.6083984375,0.0,0.0322748609,0.860336661338806,1.055744648,0.4177032113,0.589451968669891,0.774087369441986,0.225912615656853,0.4903691113,0.1763651073,-2.56319999694824,1.2034260035,736.0,1.78636968135834,19.861246109,0.5797860026,0.1547579318,1.463317275,11.4403142929,-0.0436377339065075,2.77999997138977,72.3600006104,29.3488788605,-0.3135626614,7.0,6.56999444961548,0.0416707433760166,2.18799996376038,3.197766304,99.399673461914,-31.0573787689209,29.6574535369873,11.1111106873,0.0120518133,0.6078718901,6.8429751396,70.1884002685547,-0.0717909634,0.0587634519
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.8823714256,6.3323702812,13.5516910552979,209.241073608398,0.471282511949539,348.434112548828,0.0,0.0481155961751938,8.30048847198486,0.19353649020195,0.9428090453,5.06933975219727,575.280090332,0.0,0.0,0.951884388923645,1.0116273165,0.055555556,4.09304094314575,0.785812020301819,0.214187979698181,0.2222222239,0.020833334,1.17610001564026,3.3019273281,80.0,0.503915011882782,0.3333333433,0.0269169584,0.0745281279,0.0,5.6568541527,-0.0216790828853846,2.33999991416931,26.0200004578,10.3599882126,-0.0087634465,7.0,1.38321125507355,0.0378336720168591,2.73499989509583,0.6015793085,17.6125545501709,-7.93555593490601,13.8488893508911,2.9387755394,-0.0041723503,0.5163460374,1.75,20.7283992767334,-0.0005054249,-1.71348910953384e-05
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.1389253139,5.6644625664,11.0948629379272,170.229675292969,0.413690388202667,303.230865478516,0.0,0.097794532775879,5.34877014160156,0.148024991154671,0.402368933,6.16007709503174,405.7339172363,0.0,0.0,0.902205467224121,0.2912333608,0.0833333358,3.56278228759766,0.753242909908295,0.246757090091705,0.1422588974,0.027777778,-0.801699995994568,1.0,67.0,0.631911635398865,3.9654064178,0.2044447064,0.0273777377,0.0,4.2982797623,-0.0385053381323814,2.00999999046326,35.25,10.1344566345,-0.1009464264,8.0,0.642722904682159,0.0545318499207497,1.32200002670288,0.4699132144,32.8687019348145,-12.9416275024414,18.3281307220459,3.239669323,-0.0425814725,0.1422588974,1.7041419744,11.5378999710083,0.0604302846,-0.0194117818
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,1.3227696419,9.7445249557,10.4734487533569,41.9539489746094,0.344434589147568,287.754364013672,0.0,0.140984401106834,16.2666702270508,0.205658629536629,0.6910440326,3.33386325836182,452.2028808594,0.0,0.0,0.859015583992004,0.4229694009,0.0833333358,1.55224478244781,0.562621295452118,0.437378704547882,0.1314458549,0.027777778,0.468199998140335,0.3333333433,113.0,0.336922377347946,3.3019273281,0.145099327,0.0229216125,1.0,5.6568541527,-0.0532479882240295,1.78999996185303,32.6699981689,13.9964895248,-0.0579651222,9.0,0.219211235642433,0.0297102313488722,2.01600003242493,0.9598151445,47.2271690368652,-17.8370933532715,9.95237922668457,4.1326532364,0.0254335515,0.2375296801,2.5,15.226300239563,-0.0256006047,-0.0369738638
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.8766570687,12.2096767426,15.4240703582764,164.577087402344,0.359111726284027,316.554077148438,0.0,0.110815852880478,2.1374626159668,0.431778222322464,0.402368933,3.93243765830994,304.970703125,0.0,0.0,0.889184176921844,0.2266845107,0.0,2.77008390426636,0.731144309043884,0.268855720758438,0.0,0.0,1.01890003681183,0.0,81.0,0.614008009433746,0.25,0.3343406618,0.0,1.0,1.0,-0.0424213409423828,1.46000003814697,58.9700012207,13.0433835983,-0.2669601738,6.0,1.03815722465515,0.0310276877135038,0.732999980449677,0.2357022613,39.4510078430176,-15.1022138595581,11.0460147857666,5.7600002289,0.2143481672,0.1079784781,3.7024793625,34.9309005737305,-0.1657014191,0.0661273673
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.4289992452,3.3279349804,7.08403491973877,18.3414039611816,0.404590845108032,172.066940307617,0.0,0.369228065013885,12.7436504364014,0.281978189945221,0.5690355897,3.19897675514221,173.5171203613,0.0,0.0,0.630771934986115,0.207906872,0.0,1.64054918289185,0.533618450164795,0.466381579637527,0.0,0.0,0.425300002098083,0.0,36.0,0.441148191690445,0.0,0.1619955152,0.0,1.0,0.0,-0.107442297041416,1.12999999523163,76.75,9.6289024353,-0.1159173772,6.0,0.180880084633827,0.0429893508553505,-0.149000003933907,0.0,100.720947265625,-29.3089580535889,11.7269744873047,3.0612244606,0.0992876366,0.150000006,2.6666667461,22.8313007354736,-0.0974544436,0.0330864191
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.5345224738,8.7127532959,5.21282815933228,5.20768070220947,0.476484477519989,375.851196289062,1.0,0.0,36.4689674377441,0.231378927826881,0.0,4.14899873733521,206.0631256104,0.0,0.0,1.0,0.0,0.0,11.5423889160156,0.506927847862244,0.493072152137756,0.0,0.0,1.51820003986359,0.0,24.0,0.179694667458534,2.3811016083,0.0772592276,0.0,0.0,0.0,-0.0684068128466606,1.57000005245209,0.0,20.4255065918,-0.0332078598,2.0,2.30493116378784,0.029370503500104,2.09899997711182,0.0,0.0,-25.7107830047607,11.0389394760132,4.0,0.0113530383,0.0,4.0,25.2765998840332,-0.0365978591,0.0198230688
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.4712493122,3.6641838551,12.8480701446533,214.941619873047,0.338318467140198,234.416839599609,0.0,0.422749072313309,12.5639429092407,0.180464118719101,0.0,12.2297277450562,170.6692657471,0.0,0.0,0.577250897884369,0.0,0.0,5.73285055160522,0.764646589756012,0.235353380441666,0.0,0.0,-1.02830004692078,0.0,54.0,0.88908326625824,2.9416828156,0.3718231618,0.0,0.0,0.0,-0.0923188552260399,1.57000005245209,49.6899986267,9.3234071732,-0.141223073,0.0,1.05740094184875,0.0741597786545753,-1.39800000190735,0.1767766923,171.674911499023,-37.4899253845215,30.1156768798828,6.0,-0.1953683347,0.0,6.0,25.5970993041992,0.2283100039,-0.0316665061
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,7.9707856178,49.3246421814,34.4417953491211,342.88525390625,0.189779549837112,544.725402832031,1.0,0.127012863755226,0.643160045146942,0.166522175073624,2.5687665939,12.8782014846802,2135.21484375,0.190450415,0.0721687824,0.872987151145935,4.6588969231,0.4386380315,0.345635235309601,0.774757146835327,0.225242853164673,1.0348502398,0.3683053851,1.32949995994568,6.9050555229,489.0,1.20710372924805,12.3649597168,0.3961802423,0.7739140391,0.0,22.7578048706,-0.0433923080563545,3.54999995231628,43.3699989319,27.3234062195,-0.1985491514,4.0,1.76757025718689,0.0330761969089508,3.98399996757507,5.4699993134,79.2533340454102,-27.0758800506592,20.6388454437256,6.5578513145,0.021181263,1.7034430504,2.7493491173,93.5656967163086,-0.0051821042,-0.0095218774
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,1.2266892195,0.0,15.8520698547363,125.393760681152,0.40080863237381,291.339111328125,0.0,0.0719589665532112,6.43360996246338,0.170866325497627,0.4714045227,3.89683294296265,345.6086425781,0.0,0.0333333351,0.92804104089737,0.5945591331,0.2357022613,2.55900120735168,0.699716687202454,0.300283312797546,0.1178511307,0.0780546963,0.626500010490417,0.0,36.0,0.509546637535095,1.0,0.1661269516,0.0447213612,0.5,1.0,-0.0506875216960907,1.57000005245209,56.6199989319,13.8477287292,-0.1498641819,0.0,0.392502248287201,0.0395410880446434,0.552999973297119,0.1178511307,22.590015411377,-15.9122877120972,12.4130983352661,1.8518518209,0.0878226012,0.2632635236,0.9599999785,17.2863006591797,-0.0210218951,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.1428571492,0.0,4.81199979782104,-147.759185791016,0.25,196.064315795898,2.0,0.197672545909882,11.7723903656006,0.5,0.6666666865,3.94168448448181,55.0831069946,0.0,0.0,0.802327454090118,0.0539949238,0.0,18.8062934875488,0.197672545909882,0.802327454090118,0.0,0.0,1.28159999847412,1.0,24.0,0.132013410329819,0.0,0.3345066011,0.0,0.0,0.0,-0.133956372737885,1.24000000953674,0.0,12.0081768036,-0.1115022004,2.0,1.64249861240387,0.0660067051649094,1.182000041008,0.0,48.3051300048828,-32.7348442077637,16.1300220489502,2.2222223282,-0.1672533005,0.0714285746,3.0,12.4054002761841,0.1115022004,0.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.2537579536,8.1906356812,11.5280704498291,182.547836303711,0.332431435585022,302.890991210938,0.0,0.145400524139404,4.08986043930054,0.118950508534908,0.6910440326,7.76502370834351,481.8962097168,0.0,0.0,0.854599475860596,0.3884555995,0.0680413842,2.17356014251709,0.757527112960815,0.242472887039185,0.1841952801,0.0240562614,-1.55159997940063,1.6509636641,84.0,0.790843844413757,1.6509636641,0.2334723771,0.0375987068,0.0,5.8538007736,-0.0485003441572189,1.89999997615814,61.2700004578,11.4944448471,-0.1044381484,9.0,2.40746259689331,0.0618152059614658,0.291999995708466,0.8300665021,51.5335083007812,-17.1897106170654,21.9088230133057,3.4082839489,-0.0344912335,0.2384839505,1.9911111593,15.7600002288818,0.0300029758,-0.0478652678
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.2725913525,5.166185379,14.0052766799927,163.058776855469,0.493833303451538,324.202239990234,0.0,0.0154731515794992,2.51621437072754,0.11196544021368,0.5,4.01329946517944,452.7749938965,0.0,0.0,0.984526872634888,0.4933363795,0.1020620763,1.54063487052917,0.747585773468018,0.252414226531982,0.0589255653,0.032075014,0.217800006270409,0.0,69.0,0.424935668706894,6.0836434364,0.0936712921,0.014344383,0.0,3.0418217182,-0.0153518477454782,2.23000001907349,3.2400000095,9.3599882126,-0.0624483638,7.0,0.0474368408322334,0.0370104759931564,2.60599994659424,0.4511844516,5.09527063369751,-5.05532503128052,12.1874580383301,3.239669323,0.0101056341,0.2981424034,2.0,14.2913999557495,0.0050200839,0.0004706156
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.776114583,36.3255653381,4.53962087631226,-131.077117919922,0.46854367852211,321.574554443359,0.0,0.17668391764164,13.4903717041016,0.286295801401138,0.9525297284,6.50916147232056,646.3255004883,0.0,0.0,0.823316097259521,0.8540169597,0.055555556,11.5142116546631,0.332203924655914,0.667796075344086,0.2222222239,0.020833334,1.77260005474091,3.5327756405,76.0,0.252900004386902,0.5,0.2241223902,0.0801852867,0.0,5.1115446091,-0.09565931558609,1.67999994754791,20.2299995422,33.9127311707,-0.0252691582,7.0,3.14211082458496,0.0426672697067261,2.12100005149841,0.6978043318,69.0100173950195,-37.3630523681641,16.6651782989502,2.9387755394,-0.0815110579,0.5722107887,1.75,19.4113998413086,-0.0452231467,0.004262703
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.9614073038,13.6604595184,14.7640695571899,122.819892883301,0.297167658805847,322.273620605469,1.0,0.240979373455048,8.50531196594238,0.163438007235527,0.7357022762,10.2688665390015,673.0006713867,0.0,0.0294627827,0.759020626544952,0.6039984226,0.2347080559,3.30825901031494,0.644633054733276,0.355366945266724,0.3014723957,0.0580769517,-0.105899997055531,2.9416828156,151.0,0.832406222820282,3.4127874374,0.4239076972,0.0616777726,0.0,9.7219047546,-0.0753517895936966,2.23000001907349,38.6899986267,15.3234071732,-0.284491837,8.0,0.011214810423553,0.0569613389670849,1.53299999237061,1.7592029572,102.317764282227,-31.9937191009521,24.1852931976318,4.0221605301,0.089897193,0.2886117697,1.9199999571,23.5818004608154,0.0134991547,-0.0709564462
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.0116372108,15.6719408035,14.078483581543,98.4664459228516,0.286995559930801,432.416839599609,0.0,0.115649610757828,5.61260414123535,0.117761731147766,0.9855985641,11.8166217803955,1104.9643554688,0.0,0.0,0.884350419044495,0.8977509141,0.1666666716,3.5690290927887,0.600688517093658,0.399311453104019,0.2845177948,0.055555556,-0.909200012683868,1.5326188803,240.0,0.633019030094147,8.6919021606,0.0795257166,0.1001163945,0.0,12.3619976044,-0.0509578734636307,2.45000004768372,77.3399963379,21.8477287292,-0.0273062065,7.0,0.826644659042358,0.0494238883256912,2.95499992370605,1.654253602,56.5486679077148,-24.9166412353516,24.166576385498,5.3650794029,-0.0060334317,0.6006983519,3.5,16.237699508667,-0.0059799911,-0.0344064124
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InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,4.790266037,44.1624603271,35.5990028381348,389.390960693359,0.212925404310226,723.667175292969,0.0,0.0234791208058596,2.24363327026367,0.0467898212373257,1.3595663309,20.9997100830078,2078.6535644531,0.0,0.0,0.976520895957947,1.4048413038,0.2874574661,0.273694694042206,0.7627232670784,0.2372767329216,0.2248892188,0.0919278041,0.470400005578995,6.5340471268,644.0,1.2326979637146,28.7862052917,0.2723938823,0.0573041327,0.0,29.4478054047,-0.0177885107696056,4.09999990463257,12.470000267,29.1344566345,-0.1502076834,21.0,0.221276164054871,0.0382383055984974,10.7559995651245,4.0377373695,17.3995971679688,-13.1824741363525,28.33713722229,12.0,-0.0572874285,0.7851575017,6.7600002289,43.5638008117676,0.1401885152,-0.0993888453
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InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.4147999287,7.6641840935,14.7640695571899,136.414657592773,0.386612564325333,333.436187744141,0.0,0.124437287449837,14.2363014221191,0.109954178333282,0.4082483053,6.2482795715332,466.6488342285,0.0,0.0,0.875562727451324,0.1747924685,0.1853954047,0.186727181077003,0.679104149341583,0.320895880460739,0.1900199205,0.0561312772,-0.335399985313416,0.3333333433,134.0,0.649911940097809,7.728957653,0.3524547517,0.0408723466,0.0,5.7955355644,-0.0554411895573139,2.23000001907349,21.7600002289,12.5489377975,-0.156075269,7.0,0.11249315738678,0.0430833548307419,2.20000004768372,0.8779307604,47.3888320922852,-21.1133918762207,16.4072189331055,3.5999999046,-0.0912750736,0.1858925074,2.5,16.0604991912842,0.0903785378,-0.0089872396
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,2.6487035751,18.3294811249,21.8845195770264,233.063232421875,0.275143414735794,658.511779785156,0.0,0.00666415318846703,1.21554636955261,0.0844603478908539,1.1969233751,14.9650621414185,1048.9909667969,0.0,0.0,0.993335843086243,0.9059286714,0.1666666716,0.889814913272858,0.675782799720764,0.324217230081558,0.249296993,0.055555556,0.859799981117249,1.4867477417,326.0,0.689426243305206,7.7704873085,0.1941127628,0.0650455803,0.3651483655,11.0019655228,-0.0194225367158651,2.77999997138977,27.9599990845,19.0799636841,-0.059772592,15.0,0.739256024360657,0.0340520814061165,5.81099987030029,2.1792685986,4.41786479949951,-12.8757762908936,22.5741329193115,6.9632000923,-0.04664509,0.6138802767,4.5659928322,19.7935009002686,-0.011934326,-0.0282156933
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,2.7290635109,22.2142047882,15.1972770690918,149.099197387695,0.291956543922424,391.760681152344,0.0,0.121081277728081,3.59190320968628,0.104474797844887,1.0078678131,9.0679817199707,1019.8316040039,0.0,0.0255155191,0.878918707370758,0.9051176906,0.3611111045,1.85357964038849,0.667252719402313,0.332747280597687,0.6516557932,0.1075366735,-0.955799996852875,7.2428865433,213.0,0.793120682239532,5.4977669716,0.3663466275,0.1474570334,0.0,13.9315013885,-0.0461545921862125,2.55999994277954,48.3899993896,17.9089260101,-0.1613147259,15.0,0.913553655147552,0.0456421747803688,2.58899998664856,3.2527959347,53.9695930480957,-20.5725002288818,20.3441009521484,4.3491125107,-0.0491402112,0.4044475853,1.8612126112,13.1569995880127,0.0076580811,-0.0284973066
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,2.5598671436,24.3734989166,21.2084846496582,109.871124267578,0.223942279815674,411.273712158203,1.0,0.234346702694893,4.73219537734985,0.168795615434647,1.2299075127,14.7554235458374,876.0305175781,0.0,0.0840206891,0.765653312206268,0.7502115369,0.3836825192,1.08291244506836,0.602271556854248,0.397728472948074,0.5235411525,0.1129848063,-1.27649998664856,0.825481832,362.0,1.06068336963654,5.6972231865,0.6425459981,0.1072746068,1.2164404392,6.4128756523,-0.0684537589550018,1.57000005245209,115.0999984741,24.312297821,-0.3359878659,14.0,1.62945222854614,0.0511392243206501,0.437000006437302,2.2133316994,125.880256652832,-36.7702102661133,27.4696350097656,7.135802269,-0.0814930201,0.3813527226,3.9861590862,43.4118995666504,0.3134023249,-0.2127370983
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.9060397744,7.5776381493,13.5080699920654,132.298538208008,0.353002548217773,255.512969970703,1.0,0.317210793495178,9.07796001434326,0.257008939981461,0.2886751294,7.24901962280273,301.8048400879,0.0,0.0,0.682789206504822,0.0719958618,0.0,0.678937137126923,0.676765978336334,0.323233991861343,0.0,0.0,-1.46920001506805,0.0,109.0,0.756167113780975,2.9416828156,0.3529689312,0.0,0.0,1.590541482,-0.080100990831852,1.46000003814697,78.7600021362,13.0433835983,-0.1003570333,4.0,2.15854859352112,0.051763866096735,-1.74500000476837,0.3783549964,118.706436157227,-29.9753456115723,19.3710422515869,7.1111111641,-0.1270725131,0.0645497218,7.0,33.4347991943359,0.0137762977,0.079728283
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InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.1632993221,0.0,8.17724227905273,156.675872802734,0.565301597118378,272.357940673828,0.0,0.0,4.87830543518066,0.138189539313316,0.4082483053,2.07540893554688,103.4286270142,0.0,0.0,1.0,0.0816496611,0.0,4.20953845977783,0.787628591060638,0.212371408939362,0.0,0.0,0.0908000022172928,0.0,19.0,0.235514432191849,0.0,0.0653609186,0.0,1.0,0.0,-0.0288418829441071,1.35000002384186,32.6699981689,6.4944453239,-0.0410269462,3.0,0.0082446401938796,0.0279784444719553,-0.275000005960464,0.0,0.0,-7.85531616210938,7.62015199661255,2.25,0.0393256061,0.200000003,4.0,20.050500869751,-0.0309791192,0.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,5.2817749977,53.2008895874,31.6605548858643,239.585357666016,0.169092744588852,629.094421386719,1.0,0.0953828692436218,0.866802513599396,0.1354059278965,1.5473136902,16.453296661377,1696.9290771484,0.0,0.1443375647,0.904617130756378,1.7522138357,0.2381448299,0.689850091934204,0.672257959842682,0.327742069959641,0.378629595,0.1246484965,-1.50639998912811,8.4635486603,506.0,1.37556254863739,7.8792452812,0.7156829834,0.1742577851,0.0,17.9404563904,-0.0534986183047295,2.67000007629395,59.9199981689,43.4688911438,-0.3153306842,12.0,2.26924085617065,0.0340212993323803,2.60500001907349,3.6257166862,66.3317413330078,-37.2043380737305,23.6593017578125,9.2739229202,-0.1691696942,0.9021247625,5.0416665077,65.9250030517578,0.2759990394,-0.2843057811
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,8.1003322601,41.9925537109,36.6282081604004,410.024169921875,0.213890850543976,531.950134277344,1.0,0.153064593672752,0.395938962697983,0.17683082818985,2.7181513309,13.4351682662964,2061.1076660156,0.2357022613,0.0721687824,0.846935391426086,5.0820951462,0.4288553596,3.98730230331421,0.826406538486481,0.17359347641468,0.9571152329,0.3274935186,0.554099977016449,5.9170894623,472.0,1.20684707164764,10.5026302338,0.3906941414,0.699958086,0.0,20.5622844696,-0.0362601391971111,3.44000005722046,43.3699989319,26.3234062195,-0.1805720776,3.0,0.3070268034935,0.0340566411614418,3.77500009536743,5.3824687004,96.138069152832,-22.7745666503906,21.3905754089355,6.0205516815,-0.0028104507,2.0018012524,2.6441206932,91.5783004760742,0.0077036726,-0.010925795
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InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,2.7543489933,25.4913864136,16.9228973388672,182.143493652344,0.288316011428833,429.331268310547,0.0,0.0,0.0,0.105061553418636,1.6761957407,5.41697454452515,1044.2573242188,0.2041241527,0.0,1.0,1.5580247641,0.1226170436,0.41630956530571,0.712124645709991,0.287875324487686,0.2974095047,0.0439152084,1.39450001716614,2.3811016083,152.0,0.510692298412323,4.5087976456,0.0586329736,0.1005745605,1.0,7.1862363815,-0.020599665120244,2.45000004768372,,16.4944458008,-0.0274568871,11.0,1.9446302652359,0.0293881185352802,3.44000005722046,2.2937135696,0.0,-8.84407997131348,12.6172380447388,4.1076388359,0.0122873224,1.10153687,1.96875,37.0256996154785,-0.005862535,-0.0110518169
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.2810560763,2.4982771873,9.56844902038574,83.0752868652344,0.349160969257355,159.930892944336,0.0,0.404056757688522,11.6639699935913,0.295053899288177,0.4082483053,3.99207925796509,139.0281066895,0.0,0.0,0.595943212509155,0.0322748609,0.0,2.55173802375793,0.654779851436615,0.345220148563385,0.0,0.0,0.821900010108948,0.0,31.0,0.611098170280457,0.0,0.2514232695,0.0,0.0,0.5,-0.0931084007024765,1.46000003814697,53.3100013733,7.9089260101,-0.2157339156,4.0,0.675519585609436,0.0554299168288708,0.9200000166893,0.0,108.435089111328,-24.9871273040771,14.8755044937134,3.2000000477,0.1216314435,0.0456435457,5.3333334923,19.8181991577148,-0.0234279092,-0.0081812581
InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.2523369789,8.1627397537,10.3636560440063,95.118064880371,0.254208505153656,326.548126220703,0.0,0.0,0.793628215789795,0.119887880980968,0.402368933,3.50514626502991,439.8302001953,0.0,0.0,1.0,0.3502300978,0.1020620763,1.53825604915619,0.64564174413681,0.354358285665512,0.0589255653,0.032075014,-0.0115000000223517,0.0,90.0,0.343081146478653,6.0836434364,0.0594926924,0.014344383,1.0,3.0418217182,-0.0311382003128529,1.89999997615814,32.6699981689,11.4944448471,-0.0335793756,9.0,0.000132250002934597,0.0328709110617638,2.26799988746643,0.5690355897,0.0,-10.1681213378906,10.7339344024658,4.0,0.0297068208,0.1745356023,2.2857143879,14.3537998199463,-0.021188546,-0.0042959964
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0724231005,4.6641840935,10.6616563796997,89.0191879272461,0.436047166585922,252.711486816406,0.0,0.237375855445862,16.1311473846436,0.263501137495041,0.4927992821,5.26784420013428,366.6408691406,0.0,0.0,0.762624144554138,,0.0833333358,5.71843004226685,0.634319543838501,0.365680456161499,0.1422588974,0.027777778,-0.512099981307983,0.3333333433,77.0,0.524270713329315,3.3019273281,0.2467731088,0.0237628296,0.0,5.6568541527,-0.0669379383325577,2.00999999046326,29.4599990845,10.5489377975,-0.1157087982,8.0,0.262246400117874,0.0479737967252731,1.38900005817413,0.6868867278,78.6594619750977,-22.1812858581543,15.8971214294434,3.239669323,0.0014695158,0.1425769776,2.0,9.8803997039795,-0.0087585878,-0.0671387538
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,1.9744263887,22.1558494568,15.6508626937866,,,,0.0,,,,1.4106836319,,784.321105957,0.0,0.0340206921,,0.6102125049,0.2041241527,,,,0.4469580054,0.0466586165,0.678300023078918,3.9505505562,212.0,,0.9654893875,0.3786226809,0.0713287666,0.400000006,6.1204638481,,1.89999997615814,84.7399978638,19.4033718109,-0.1812415719,14.0,0.46009087562561,,2.51799988746643,2.2349915504,,,,5.1041665077,-0.1025297493,0.4570968747,3.0297265053,15.9699001312256,0.2657667696,-0.2184489518
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.3829724789,9.6014852524,12.641655921936,97.290512084961,0.382344335317612,307.447021484375,0.0,0.0482085272669792,1.67788457870483,0.249167785048485,0.8975684643,3.82783651351929,393.5739135742,0.0,0.0288675129,0.95179146528244,0.6818342805,0.2480056435,0.893302917480469,0.650595486164093,0.349404484033585,0.318447262,0.0706449747,0.120200000703335,0.5,75.0,0.542309939861298,0.0,0.2382383496,0.0652283281,0.8164966106,1.4142135382,-0.0460689626634121,1.46000003814697,63.6399993896,12.6289024353,-0.1269297749,8.0,0.0144480401650071,0.0366856642067432,0.726000010967255,0.5664529204,15.5722856521606,-14.8811645507812,11.8501787185669,2.9387755394,-0.01618791,0.3068062365,1.5501730442,17.3791999816895,0.0387089774,-0.004979135
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,3.4920384884,34.6864929199,25.3321056365967,271.123107910156,0.227035135030746,452.423614501953,0.0,0.177987277507782,0.038794219493866,0.0847240909934044,1.3027493954,13.3577070236206,1423.9431152344,0.0,0.0250000004,0.822012722492218,1.25963521,0.3430130482,0.78531926870346,0.746303081512451,0.253696918487549,0.5387947559,0.0869403481,-0.470699995756149,5.9734721184,336.0,1.1458694934845,4.0464882851,0.4532353282,0.1129757687,0.0,12.4941129684,-0.0490741245448589,2.33999991416931,84.1800003052,28.7566547394,-0.1940080523,9.0,0.22155849635601,0.0440959297120571,0.686999976634979,3.5353014469,97.9615631103516,-27.0096702575684,24.2697448730469,6.4058270454,-0.043703638,0.6317102313,3.1224489212,22.1777000427246,-0.0808779597,0.17779167
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,3.3515183926,34.3729400635,13.2812767028809,105.311790466309,0.236165687441826,404.662231445312,0.0,0.156905353069305,3.74909734725952,0.153319329023361,1.3324118853,8.82334518432617,1291.4831542969,0.0,0.0,0.843094646930695,1.3815523386,0.1759259254,1.06559264659882,0.609706044197083,0.390293926000595,0.4455110133,0.0642361119,-0.635500013828278,13.8563365936,237.0,0.778656959533691,5.1551866531,0.2708622515,0.1291061342,0.0,15.9953508377,-0.0576277747750282,2.77999997138977,60.1599998474,19.9089260101,-0.039317064,17.0,0.403860241174698,0.0383001603186131,2.73399996757507,3.4858717918,75.3102493286133,-27.6597461700439,18.3830242156982,4.8355555534,-0.0155247217,0.5975747705,1.983471036,20.4162006378174,-0.0846310556,-0.109173581
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,3.2703983784,29.847650528,23.1405181884766,185.930221557617,0.233412593603134,491.396331787109,1.0,0.0557242929935455,6.68056201934814,0.199045017361641,1.1457564831,8.03549289703369,1110.0709228516,0.0,0.0,0.944275677204132,1.3080869913,0.1576176286,0.0751163735985756,0.678643345832825,0.321356624364853,0.241395399,0.065408349,-0.723599970340729,2.9416828156,279.0,0.798476696014404,6.9704914093,0.2567063868,0.1142779589,1.0,9.5262804031,-0.039715901017189,2.33999991416931,52.9799995422,20.6289024353,-0.1442427337,9.0,0.523596942424774,0.0296719670295715,3.05200004577637,2.1905550957,28.9986419677734,-20.6679553985596,15.4411430358887,6.4378700256,0.0306790769,0.6686608791,3.3217992783,44.1161994934082,0.0374672487,-0.1047466248
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.3074958324,5.9034748077,5.21282815933228,-50.7433662414551,0.324440598487854,349.857360839844,0.0,0.0,23.2880554199219,0.180951297283173,0.5773502588,3.48540091514587,452.6002197266,0.0,0.0,1.0,0.4364357889,0.0833333358,0.921889185905457,0.427479922771454,0.572520077228546,0.1666666716,0.027777778,1.48860001564026,0.3333333433,58.0,0.171819821000099,3.3019273281,0.0801858827,0.0629940778,0.0,5.6568541527,-0.059131383895874,1.89999997615814,0.0,23.4255065918,-0.0236332435,6.0,2.21592998504639,0.02847545966506,2.98799991607666,0.3333333433,0.0,-20.6875495910645,9.96234893798828,2.5199999809,-0.0038558566,0.3779644668,1.7999999523,11.2312002182007,-0.0027151478,-0.0362370834
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,6.75603485107422,48.7742385864258,0.74269026517868,311.869598388672,0.0,0.0,63.1781158447266,0.234540984034538,0.0,1.73616373538971,111.5271987915,0.0,0.0,1.0,0.0,0.0,5.93048620223999,0.57819652557373,0.42180347442627,0.0,0.0,1.24150002002716,0.0,6.0,0.11175524443388,0.0,0.0293095913,0.0,0.0,0.0,-0.0465671792626381,1.57000005245209,0.0,46.2580909729,-0.0118375355,0.0,1.54132223129272,0.0178502630442381,1.73599994182587,0.0,0.0,-14.5228881835938,5.56695413589478,2.0,-0.0028172601,0.0,0.0,18.589599609375,0.0,0.0
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,5.739792347,41.2761383057,41.3854179382324,391.154632568359,0.150902643799782,680.788391113281,0.0,0.113071627914906,3.18877172470093,0.084744468331337,2.8137793541,23.1184883117676,1969.5329589844,0.2886751294,0.0340206921,0.886928379535675,1.854516983,0.29363361,1.58976352214813,0.754797339439392,0.245202645659447,0.5838942528,0.0920459628,-0.240099996328354,3.838511467,907.0,1.8870655298233,8.3718585968,0.5574108958,0.1692492664,0.0,15.0600976944,-0.038069125264883,2.89000010490417,,38.4766311646,-0.317656368,6.0,0.0576480105519295,0.0392384901642799,3.33100008964539,3.8175024986,86.79150390625,-29.2210941314697,30.118673324585,11.039481163,0.0747687668,1.5136636496,7.571199894,76.2964019775391,-0.0359570272,0.015028812
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.7750573158,22.6650505066,15.9944839477539,12.3060274124146,0.20823435485363,410.814025878906,0.0,0.0991966724395752,0.147192180156708,0.104883171617985,1.0374574661,9.40415287017822,1015.0200195313,0.0,0.079056941,0.900803327560425,0.7840094566,0.2347080559,2.46872544288635,0.513491868972778,0.486508101224899,0.3238959312,0.1068347171,-0.47189998626709,2.1822471619,252.0,0.701473534107208,4.2514147758,0.1800175607,0.1145410463,0.2886751294,9.2865495682,-0.0660758092999458,1.67999994754791,125.0,25.1166439056,-0.0889593437,16.0,0.222689613699913,0.0452156886458397,2.20499992370605,2.1593563557,45.2389335632324,-30.1340656280518,20.6207485198975,5.5576558113,0.0293857157,0.3966170847,3.0297265053,19.2633991241455,-0.0146749821,0.0024026108
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.1666666716,0.0,6.559241771698,68.0279159545898,0.293559193611145,279.111267089844,2.0,0.0,7.18252754211426,0.181896656751633,0.0,2.71402549743652,119.5280990601,0.0,0.0,1.0,0.0,0.0,4.72006607055664,0.621865212917328,0.37813475728035,0.0,0.0,1.41499996185303,0.0,14.0,0.209101513028145,1.0,0.0,0.0,0.0,0.0,-0.0318165570497513,1.89999997615814,0.0,4.0,0.0,4.0,2.00222492218018,0.0348384827375412,1.9559999704361,0.0,0.0,-8.8803596496582,9.72381210327148,3.0,0.0,0.0,4.0,20.2943992614746,0.0,0.0
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,13.2548694611,87.6298675537,66.9135894775391,427.823394775391,0.121911883354187,808.687316894531,1.0,0.0351139977574348,0.0624944157898426,0.104098469018936,3.6937131882,19.6106739044189,3793.55859375,0.2357022613,0.0833333358,0.964886009693146,7.0930957794,0.476967901,0.294638067483902,0.755228936672211,0.244771078228951,1.0658260584,0.3994259834,3.50699996948242,9.7358255386,1761.0,1.93075370788574,0.0,0.461766392,0.8932417631,0.0,38.9654388428,-0.0367029681801796,5.19999980926514,29.5400009155,61.3344345093,-0.2420563251,7.0,12.2990493774414,0.0279179308563471,14.4919996261597,8.4465608597,29.4296379089355,-30.761381149292,23.3984909057617,15.4799995422,-0.0677409396,3.0366821289,7.84765625,156.428894042969,0.1480753869,-0.0207443889
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.937087059,9.6604595184,18.178897857666,179.103607177734,0.343967795372009,333.564117431641,2.0,0.139222130179405,3.86934590339661,0.289350479841232,0.6969234347,4.66922950744629,383.2222900391,0.0,0.0,0.860777854919434,0.2798115015,0.0,1.08286213874817,0.731092631816864,0.268907368183136,0.0,0.0,1.23570001125336,0.5,96.0,0.661989212036133,1.3103706837,0.2730573416,0.0,0.0,2.7016000748,-0.0471358448266983,2.11999988555908,26.2999992371,11.5489377975,-0.176942572,3.0,1.52695453166962,0.0310934372246265,2.18600010871887,0.25,53.950626373291,-18.2658348083496,12.049165725708,5.7600002289,0.0732554719,0.4671738446,7.0,39.9681015014648,-0.0329196528,-0.0005575922
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.3380241394,5.6641840935,10.6616563796997,111.207695007324,0.538754999637604,289.042358398438,0.0,0.0997838973999023,17.261022567749,0.156108051538467,0.3333333433,4.39668750762939,410.767578125,0.0,0.0,0.900216102600098,0.3146612346,0.2687287331,0.265106946229935,0.673176944255829,0.326823055744171,0.2946278155,0.0876305699,-0.192900002002716,1.0,79.0,0.459107249975204,6.9456291199,0.1745222509,0.0826685503,0.0,6.0855536461,-0.0499786324799061,2.23000001907349,12.529999733,9.7744693756,-0.0817488655,6.0,0.0372104085981846,0.0426477529108524,2.75500011444092,0.589255631,32.0387229919434,-16.0471935272217,13.6933870315552,2.3195266724,-0.0046101944,0.1795583814,1.2799999714,9.72920036315918,-0.0008727061,-2.8990589271416e-05
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.1018134356,7.6607384682,6.85724210739136,-24.4149036407471,0.38794732093811,309.758178710938,0.0,0.200839638710022,13.1474761962891,0.295919209718704,0.4082483053,8.67868709564209,401.3967590332,0.0,0.0,0.799160361289978,0.2499881685,0.0833333358,13.0075750350952,0.468505382537842,0.531494617462158,0.1178511307,0.027777778,-0.903999984264374,0.3333333433,100.0,0.375803172588348,3.3019273281,0.07409738,0.0263114888,0.0,5.6568541527,-0.0624616853892803,1.67999994754791,61.6899986267,12.2689142227,0.0147726135,10.0,0.817215979099274,0.0577665343880653,1.63699996471405,0.9023689032,77.8463592529297,-24.2104339599609,22.3905715942383,4.0,-0.0240318235,0.1578689367,2.2857143879,7.30749988555908,-0.0020588245,-0.0262891576
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.3165194988,11.4906749725,15.8296909332275,167.737167358398,0.323197364807129,338.220581054688,0.0,0.196909844875336,9.18588542938232,0.225514903664589,0.5,7.3202109336853,410.783996582,0.0,0.0,0.803090155124664,0.2035616487,0.0,1.5248099565506,0.699142336845398,0.300857663154602,0.0,0.0,-0.478100001811981,0.0,111.0,0.723532795906067,3.9654064178,0.1578175426,0.0,1.0,1.2085502148,-0.0566743351519108,1.57000005245209,76.75,13.6289024353,-0.1127985939,6.0,0.228579610586166,0.0412716828286648,1.76999998092651,0.4541241527,82.9283752441406,-23.868335723877,17.3815250396729,6.6942148209,0.0917155594,0.1207106784,5.2892560959,36.4803009033203,-0.0830141082,0.0257975794
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.8928570747,0.0,2.51999998092651,-315.466156005859,0.16666667163372,315.466156005859,0.0,0.0,8.81879997253418,0.5,2.5,0.0,708.9110717773,0.5,0.0,1.0,6.5603833199,0.0,0.0,0.0,1.0,0.0,0.0,3.37639999389648,0.0,34.0,0.0,0.0,0.2924809158,0.0,0.0,0.0,-0.110393412411213,1.01999998092651,0.0,54.2765197754,-0.1096803471,0.0,11.4000768661499,0.0,3.88199996948242,0.0,0.0,-34.8253860473633,0.0,1.75,-0.1462404579,3.3864343166,2.2222223282,41.8779983520508,0.1096803471,0.0
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InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,1.3968738317,17.8749427795,9.68762111663818,,,,0.0,,,,1.1220084429,,509.7676391602,0.0,0.0544331037,,0.3773278594,0.321975261,,,,0.4358579516,0.0515597761,-0.815100014209747,2.5250647068,181.0,,1.0,0.577701211,0.0492051393,0.3651483655,3.697726965,,1.24000000953674,118.1100006104,18.9523086548,-0.3608343005,14.0,0.664388000965118,,0.672999978065491,1.7495898008,,,,4.2448978424,-0.0262072198,0.2353663743,2.3431952,8.68859958648682,0.3012623489,-0.2871252894
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,2.1353802681,20.4314842224,21.4309329986572,181.828704833984,0.237814456224442,358.117218017578,0.0,0.320867747068405,5.43169403076172,0.134002491831779,2.5403792858,12.9484443664551,876.05859375,0.3535533845,0.0,0.679132223129272,1.0377537012,0.0680413842,2.94069409370422,0.672409653663635,0.327590346336365,0.1753664762,0.0240562614,-0.806500017642975,2.9416828156,204.0,1.09283554553986,2.249576807,0.3015308678,0.0354054645,0.0,8.817193985,-0.0798033848404884,2.33999991416931,72.7200012207,18.6833953857,-0.0819387659,8.0,0.650442242622375,0.0465667471289635,0.800999999046326,1.4016501904,169.198654174805,-42.0815925598145,24.5553855895996,5.5576558113,-0.0632759258,1.5865833759,5.2644629478,38.6044006347656,0.0296386797,-0.0795995742
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InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,3.0766711235,16.3323707581,18.3577251434326,194.636627197266,0.264067322015762,487.797088623047,0.0,0.116126410663128,7.71520519256592,0.108438834547997,1.351057291,12.0961809158325,1123.5688476563,0.0,0.0,0.883873581886292,1.2085726261,0.1360827684,1.76318359375,0.676337838172913,0.323662161827087,0.3683905602,0.0481125228,0.24040000140667,4.5085401535,274.0,0.774069428443909,7.2520437241,0.0538342781,0.1099109948,0.0,15.8385400772,-0.0443463250994682,2.89000010490417,52.0400009155,17.7199764252,-0.0175249428,7.0,0.0577921606600285,0.0397146008908749,3.91499996185303,2.0933773518,64.088493347168,-24.4740982055664,21.9179153442383,5.7600002289,-0.008337358,0.6910440326,3.4844443798,24.0494003295898,-0.0010314503,-5.14632938575232e-06
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.5664874315,0.0,6.78603506088257,96.4442443847656,0.643164932727814,220.727813720703,0.0,0.112080216407776,17.9198608398438,0.203332528471947,0.0,2.71557378768921,214.5278167725,0.0,0.0,0.887919783592224,0.0,0.125,5.70363140106201,0.693982720375061,0.306017309427261,0.0,0.0286887661,0.0,0.0,36.0,0.28487166762352,6.0836434364,0.0639998093,0.0,0.0,0.0,-0.0388828590512276,1.89999997615814,12.8900003433,6.3599882126,-0.0352250934,6.0,0.0,0.0439435318112373,1.39999997615814,0.0,27.8619995117188,-9.66588306427002,10.9239139556885,2.2222223282,0.0005251389,0.0,1.3333333731,0.0,0.0027000501,0.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,1.0654159784,13.7676706314,16.9228973388672,167.746063232422,0.341551572084427,292.084320068359,0.0,0.197479009628296,3.08345937728882,0.183410257101059,1.0206207037,5.57006311416626,407.5865783691,0.0,0.0,0.802520990371704,0.3195942044,0.0,3.78556418418884,0.730446696281433,0.269553273916245,0.0,0.0,-1.00940001010895,0.25,92.0,0.837011814117432,0.5,0.2310492396,0.0,1.0,2.3094010353,-0.0586869902908802,1.57000005245209,73.1299972534,14.0433835983,-0.0617987067,3.0,1.01888835430145,0.0420490726828575,-0.773000001907349,0.3849001825,71.8741607666016,-21.3596267700195,15.3041162490845,5.625,-0.0687946007,0.4651483595,6.4000000954,41.8039016723633,0.0711429194,-0.0753641799
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,1.2226903439,15.3211364746,16.9228973388672,146.406387329102,0.262275755405426,265.070465087891,0.0,0.294799566268921,6.78960800170898,0.140327051281929,0.9010475874,7.50798797607422,437.9448547363,0.0,0.0,0.705200433731079,0.3534145951,0.0,0.260763019323349,0.694751679897308,0.305248290300369,0.0,0.0,-1.50940001010895,0.25,118.0,1.04113876819611,1.1905508041,0.3359409869,0.0,1.0,3.1813821793,-0.079609788954258,1.46000003814697,93.3600006104,15.8178520203,-0.073585853,3.0,2.2782883644104,0.0531405508518219,-1.90499997138977,0.5144253373,110.809143066406,-29.9236965179443,19.9744491577148,6.5088758469,-0.1321139187,0.4116736352,6.25,43.181999206543,0.0700886101,-0.0152785415
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InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.9404557347,1.0,8.74565601348877,121.728698730469,0.157267838716507,295.891326904297,0.0,0.0,2.24542117118835,0.157976180315018,0.2886751294,3.01229858398438,310.962677002,0.0,0.0,1.0,,0.1020620763,3.38641929626465,0.705698311328888,0.294301688671112,0.1020620763,0.032075014,0.642000019550323,0.0,45.0,0.277050763368607,6.0836434364,0.0,0.032075014,0.0,3.0418217182,-0.0171505082398653,2.23000001907349,0.0,7.0,0.0,6.0,0.412164002656937,0.0344059467315674,4.38500022888184,0.2041241527,0.0,-5.0746865272522,10.1804218292236,2.34375,0.0,0.1666666716,1.5,5.50209999084473,0.0,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,1.0751161575,3.8303692341,10.9596557617188,142.600067138672,0.546015024185181,315.125671386719,0.0,0.0585370175540447,10.6983232498169,0.141729697585106,0.2041241527,3.5382673740387,258.4245605469,0.0,0.0,0.941462993621826,0.1052198857,0.1020620763,0.508121728897095,0.713014543056488,0.286985456943512,0.0721687824,0.0456435457,-0.820699989795685,0.0,60.0,0.358418703079224,3.9654064178,0.1354649514,0.0204124153,1.0,0.0,-0.0378330126404762,1.46000003814697,41.9000015259,10.2689142227,-0.0385059863,4.0,0.673548519611359,0.0315812714397907,0.564999997615814,0.3484617174,19.5934581756592,-12.6634330749512,10.570855140686,3.1111111641,-0.0434911251,0.0577350259,1.7999999523,25.5237998962402,0.041737128,-0.0228160359
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.7948639393,8.9962759018,11.6196556091309,106.336349487305,0.354353904724121,252.666091918945,1.0,0.297903448343277,7.11457538604736,0.340491086244583,0.6220084429,7.01288557052612,552.5162353516,0.0,0.0,0.702096581459045,0.4419868588,0.1513747126,12.1642713546753,0.647741198539734,0.352258801460266,0.2821175456,0.0532932952,0.00609999988228083,1.6509636641,108.0,0.507577419281006,6.6319756508,0.2628971636,0.0708615333,0.0,8.442111969,-0.0609642378985882,2.23000001907349,26.2999992371,12.5489377975,-0.1567465514,9.0,3.72100003005471e-05,0.054149754345417,2.45099997520447,1.4370442629,107.207618713379,-21.9394264221191,19.4870738983154,3.1640625,0.0508396067,0.2199131995,1.6000000238,15.7062997817993,-0.0131265456,-0.0113057094
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,8.5543651581,117.2196350098,44.7465896606445,0.552723944187164,0.0701452046632767,1040.79064941406,0.0,0.15860877931118,2.59689497947693,0.0689190328121185,5.5393462181,68.6280364990234,4169.2626953125,0.5773502588,0.0,0.841391205787659,3.2322459221,0.4274919629,0.0831419602036476,0.500223398208618,0.499776571989059,0.787201345,0.1477712244,-4.10150003433228,18.881570816,2337.0,2.15646815299988,19.4880809784,0.916877389,0.2112810016,0.0,39.8838005066,-0.0769356191158295,3.22000002861023,294.4599914551,72.9166793823,-0.1826142669,52.0,16.822301864624,0.0448508597910404,7.25899982452393,9.1958818436,196.197128295898,-95.1684188842773,55.4799652099609,18.069726944,-0.1683591753,1.8647321463,10.5024003983,59.4005012512207,-0.2387176752,-0.0621555075
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.3484617174,0.0,8.74565601348877,99.9319381713867,0.274197518825531,362.905548095703,2.0,0.0,6.50184965133667,0.171055272221565,0.4082483053,3.95939993858337,186.856338501,0.0,0.0,1.0,0.1443375647,0.0,4.50307083129883,0.637683093547821,0.362316876649857,0.0,0.0,1.8614000082016,0.0,19.0,0.228984326124191,0.0,0.0014610173,0.0,0.0,1.0,-0.0287467129528522,2.00999999046326,0.0,5.0,-0.000482969,4.0,3.46480989456177,0.0300636794418097,2.34800004959106,0.0,0.0,-10.4323425292969,10.9102764129639,2.25,-0.0002395479,0.2041241527,4.0,24.5764007568359,-7.99172357801581e-06,0.0
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,4.4378385544,36.0811233521,32.8705558776855,217.220062255859,0.128129065036774,451.452758789062,0.0,0.162494122982025,1.83025050163269,0.0776097401976585,1.2188655138,14.8089141845703,1564.3898925781,0.0,0.1402941793,0.837505877017975,0.8267902732,0.3678511381,1.39582860469818,0.70148628950119,0.29851371049881,0.3082225621,0.1614041328,0.166800007224083,2.1251547337,434.0,1.71172499656677,2.4068520069,0.4003477991,0.1555087119,0.0,5.3421282768,-0.0643869414925575,1.24000000953674,220.3999938965,41.2631645203,-0.2883026302,9.0,0.0278222393244505,0.0509652718901634,0.998000025749207,1.9664100409,87.5915298461914,-34.7074127197266,27.4725379943848,8.4444446564,0.0832501948,0.4208379388,5.7315297127,56.238899230957,0.0063221753,0.0171732269
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,9.7003164291,88.6613540649,57.3606605529785,231.891326904297,0.113147720694542,953.951965332031,0.0,0.094664953649044,0.13996396958828,0.0908816307783127,4.7067518234,44.618968963623,4017.3920898438,0.5773502588,0.0,0.905335068702698,3.6146054268,0.4353954196,0.0182728357613087,0.610036611557007,0.389963358640671,0.4525601268,0.1431861222,-1.67519998550415,8.1433172226,1697.0,1.97895133495331,0.0,0.6316470504,0.1633362323,0.0,45.8561210632,-0.0482313707470894,4.42999982833862,131.75,64.6222991943,-0.3306601644,21.0,2.80629515647888,0.0401869602501392,8.47500038146973,7.2089657784,99.7485122680664,-50.821418762207,42.3450202941895,17.4798278809,0.0368677378,1.9086090326,10.521739006,86.0371017456055,0.0049614394,-0.0436751433
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,3.2127799988,43.393409729,28.2301406860352,191.644729614258,0.160570204257965,373.332122802734,0.0,0.310554087162018,0.905425667762756,0.0888064578175545,1.8530626297,14.1628475189209,1217.3292236328,0.1443375647,0.0596284792,0.689445912837982,1.2353528738,0.2721655369,0.622772097587585,0.676958620548248,0.323041379451752,0.2721655369,0.0662199631,0.263799995183945,1.6509636641,341.0,1.60934793949127,8.8026742935,0.5915898681,0.0512948073,2.8744328022,8.4022340775,-0.073005810379982,1.89999997615814,81.6500015259,27.9384860992,-0.2743985355,6.0,0.0695904418826103,0.0483014658093452,0.767000019550323,3.1787650585,168.16374206543,-39.532341003418,26.1550445556641,7.2664361,-0.0096309241,0.7479339242,4.1103301048,21.8330001831055,-0.0471666344,0.0278214328
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.5629914999,4.2176499367,10.3636560440063,127.436340332031,0.573127329349518,230.79345703125,0.0,0.1733208745718,11.7192077636719,0.304902225732803,0.2886751294,3.81268978118896,181.2830505371,0.0,0.0,0.826679110527039,0.1577350199,0.0,8.51901340484619,0.728232145309448,0.271767884492874,0.0,0.0,-0.448599994182587,0.0,45.0,0.501055419445038,1.0,0.1580467671,0.0,1.0,0.0,-0.0555361025035381,1.35000002384186,52.9000015259,9.2689142227,-0.0598791949,3.0,0.201241955161095,0.0489168390631676,-0.984000027179718,0.0,48.3879699707031,-15.5046491622925,13.6566734313965,4.1666665077,-0.0158050321,0.1414213628,3.8399999142,26.3428001403809,0.0271127112,-0.0589582063
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.1945314407,12.0,25.3984832763672,252.365341186523,0.326152205467224,365.804870605469,0.0,0.0388478972017765,2.18055653572083,0.157511442899704,1.0292377472,4.82661867141724,640.4546508789,0.0962250456,0.0,0.961152076721191,5.2049198151,0.7071067691,0.0,0.831544935703278,0.168455079197884,2.0096926689,1.1384199858,-0.761099994182587,0.0,86.0,0.640083730220795,4.9481544495,0.229506135,3.3313217163,0.0,0.0,-0.0119022987782955,1.57000005245209,50.9300003052,23.8581314087,-0.1932089031,5.0,0.579273223876953,0.0333217866718769,0.759999990463257,0.5,14.785120010376,-4.52989530563354,12.6819381713867,1.8367346525,0.2416664064,2.0059006214,0.8779149652,50.7221984863281,-0.2747899592,0.1115793884
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,4.4208607674,118.7563858032,11.4884490966797,-64.8324127197266,0.228440493345261,426.02197265625,0.0,0.139466643333435,4.0234203338623,0.148967191576958,1.5431425571,8.59027290344238,1727.1519775391,0.0,0.0,0.860533356666565,2.1745648384,0.1657312959,1.26021587848663,0.434521615505219,0.565478384494781,0.4539051354,0.0614449754,0.500100016593933,17.2629127502,250.0,0.571517765522003,3.8198368549,0.3361822963,0.1735299379,0.0,14.0497217178,-0.0760483890771866,2.45000004768372,60.1599998474,107.4251098633,-0.0354607627,17.0,0.250100016593933,0.0350492186844349,3.49000000953674,3.6504709721,69.0453796386719,-37.6490745544434,17.3517246246338,5.080078125,-0.0117851291,1.0105150938,2.0860118866,32.1123008728027,-0.1156917065,-0.1759275496
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.200000003,0.0,7.65244913101196,105.648880004883,0.577779710292816,288.962097167969,0.0,0.287019044160843,34.9493827819824,0.53603196144104,0.4082483053,8.09910106658936,127.8626861572,0.0,0.0,0.712980926036835,0.1000000015,0.0,29.9299087524414,0.630338251590729,0.369661718606949,0.0,0.0,-0.202099993824959,0.0,19.0,0.290992766618729,0.0,0.0244477801,0.0,0.0,0.0,-0.0610219277441502,1.57000005245209,32.5900001526,6.1344571114,0.0061554457,3.0,0.0408444106578827,0.0493072718381882,0.428000003099442,0.0,116.325157165527,-24.731409072876,19.9836082458496,2.25,-0.012196091,0.2236067951,4.0,19.729700088501,-0.0061832438,0.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,17.2899150848,321.4173583984,5.03999996185303,-485.162445068359,0.0877137333154678,485.162445068359,0.0,0.0,3.46251368522644,0.126115366816521,5.0,0.0,4164.9453125,0.75,0.9419466853,1.0,23.7589130402,3.5625,0.0,0.0,1.0,11.3125,4.0613093376,5.84999990463257,0.0,232.0,0.0,0.0,0.6028413177,13.5892601013,0.0,0.0,-0.150055900216103,1.24000000953674,0.0,114.5530395508,0.1027160212,0.0,34.2224998474121,0.0,6.35799980163574,9.125,0.0,-72.8014831542969,0.0,2.3333332539,-0.1263610423,5.7543411255,0.4787099957,92.3588027954102,-0.6940823793,0.1967058629
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,1.5665194988,12.4906749725,18.0161056518555,167.04963684082,0.307399660348892,325.372406005859,0.0,0.215605035424232,9.56855201721191,0.214491844177246,0.5,6.35871315002441,469.3403625488,0.0,0.0,0.784394979476929,0.2035616487,0.0,0.72851175069809,0.701358318328857,0.29864165186882,0.0,0.0,-0.766099989414215,0.0,139.0,0.763127386569977,5.6762399673,0.1578175426,0.0,1.0,1.3412307501,-0.0644653514027596,1.67999994754791,76.75,14.6289024353,-0.1127985939,6.0,0.586909234523773,0.0369553565979004,2.33899998664856,0.5018851757,89.434440612793,-26.7406692504883,15.3293352127075,7.6388888359,0.0917155594,0.1207106784,6.25,39.3918991088867,-0.0830141082,0.0257975776
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,5.32262086868286,-51.0251579284668,0.477623552083969,290.414337158203,0.0,0.129682183265686,23.5952625274658,0.753620386123657,2.0,5.31698226928711,174.6073303223,0.5,0.0,0.870317816734314,0.0,0.0,32.6116714477539,0.42354354262352,0.576456487178802,0.0,0.0,1.83259999752045,0.0,12.0,0.1713837236166,0.0,0.1659318209,0.0,0.0,0.0,-0.0738902315497398,1.35000002384186,0.0,21.9275512695,-0.0996491611,0.0,3.35842275619507,0.0477512665092945,2.33200001716614,0.0,43.2733459472656,-24.6562595367432,15.934009552002,1.0,0.0166832507,1.3144056797,,21.3824996948242,0.0,0.0
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.0324678421,39.1493873596,16.1816558837891,-21.5709934234619,0.230439200997353,363.941009521484,2.0,0.194385096430779,7.92767715454102,0.273214757442474,2.3538086414,5.53060817718506,1417.5913085938,0.3535533845,0.0372678004,0.80561488866806,2.3341372013,0.3477161527,0.0,0.476125359535217,0.523874640464783,0.6155961156,0.1843327582,3.23449993133545,4.2426404953,183.0,0.575672030448914,3.9654064178,0.435002178,0.2785022259,0.0,6.8715667725,-0.0784631669521332,1.67999994754791,62.6800003052,47.1749382019,-0.2286222428,5.0,10.4619903564453,0.0270997863262892,2.26799988746643,2.069617033,87.8145523071289,-35.4461708068848,12.2424793243408,4.3491125107,0.0984530672,3.5689816475,2.48828125,68.1818008422852,-0.0228299685,-0.199142158
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,3.6967480183,37.2655754089,20.2941055297852,113.012832641602,0.23662705719471,451.556274414062,2.0,0.144076839089394,9.23225212097168,0.178123235702515,1.4887754917,7.94193744659424,1443.3430175781,0.0,0.0441941731,0.855923175811768,1.4485234022,0.363402307,0.0,0.607107698917389,0.392892301082611,0.6239094734,0.1504776776,-0.282299995422363,8.7200613022,276.0,0.717899203300476,9.6875362396,0.3046892285,0.2226290107,0.0,18.7352771759,-0.0532120354473591,3.0,37.3800010681,21.9089260101,-0.168026343,17.0,0.0796932876110077,0.0285346321761608,5.60099983215332,3.6528048515,76.0100860595703,-28.0728797912598,15.0539121627808,6.01171875,0.0877251253,0.6378135681,2.7200000286,27.832799911499,-0.0950431377,0.0245701838
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.1646337211,1.774469018,5.33082818984985,110.070960998535,0.552758157253265,149.931564331055,2.0,0.462076425552368,19.5986957550049,0.325980395078659,0.0,6.30937623977661,104.9843292236,0.0,0.0,0.537923574447632,0.0,0.0,14.4948225021362,0.697455942630768,0.30254402756691,0.0,0.0,-0.468600004911423,0.0,24.0,0.464650571346283,2.3811016083,0.2033148706,0.0,0.0,0.0,-0.0990870967507362,1.57000005245209,37.2999992371,6.5489382744,-0.0672179237,5.0,0.219585955142975,0.0812159702181816,-0.0439999997615814,0.0,128.791229248047,-27.6178340911865,22.6367416381836,4.0,0.0020105517,0.0,4.0,18.0569000244141,-0.0898998231,0.0534497611
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InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,5.868522644,57.0169906616,35.3561744689941,,,,2.0,,,,2.7355275154,,1815.1868896484,0.2621887028,0.1272402257,,3.0786364079,0.498593986,,,,0.8464468718,0.2773116827,-0.875400006771088,7.1753926277,417.0,,6.7906446457,0.9018537998,0.3934926093,0.0,17.0301761627,,2.55999994277954,110.1299972534,31.7812709808,-0.3933368921,5.0,0.766325175762177,,-1.13999998569489,4.1104941368,,,,7.7879934311,-0.0504287444,1.3845448494,3.6800000668,86.7670974731445,-0.0092917187,0.0454824157
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,10.9320697784424,145.230773925781,0.780284762382507,274.987274169922,0.0,0.180822357535362,32.932445526123,0.421008199453354,2.0,3.24090218544006,154.2446289063,0.5,0.0,0.819177627563477,0.0,0.0,7.78613948822021,0.716318726539612,0.283681243658066,0.0,0.0,0.573300004005432,0.0,12.0,0.358110547065735,0.0,0.0706992447,0.0,0.0,0.0,-0.0548289157450199,1.78999996185303,20.2299995422,5.7744688988,-0.0160443913,0.0,0.328672885894775,0.0287605337798595,0.800999999046326,0.0,60.6997108459473,-18.4053535461426,9.65453624725342,1.0,-0.0193052292,1.1708203554,,22.0650997161865,0.0,0.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,3.3137245178,20.3323707581,28.0105533599854,268.870086669922,0.258293598890305,596.895202636719,0.0,0.0156876724213362,1.31607580184937,0.0585708767175674,1.4082483053,12.0286951065063,1239.6875,0.0,0.0,0.98431235551834,1.3766894341,0.1666666716,0.78260749578476,0.721690654754639,0.278309345245361,0.2140761763,0.055555556,0.891799986362457,1.5326188803,364.0,0.784295260906219,11.8767204285,0.1873425841,0.064128913,0.0,14.311630249,-0.0130160497501493,3.10999989509583,6.4800000191,19.7199764252,-0.124896735,7.0,0.795307219028473,0.0327105782926083,4.94899988174438,2.4870018959,9.51313495635986,-7.89304065704346,19.8359661102295,7.135802269,0.0202112142,0.831987083,4.5,33.1837997436523,0.0100406865,0.0009555244
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,1.1521750689,3.8303692341,10.3636560440063,121.205207824707,0.340375989675522,356.502685546875,0.0,0.0,2.99744534492493,0.125258550047874,0.2041241527,3.66827344894409,319.6983032227,0.0,0.0,1.0,0.1692705303,0.1020620763,3.4803454875946,0.669991970062256,0.330008000135422,0.0721687824,0.0527046286,0.089199997484684,0.0,60.0,0.312689304351807,6.0836434364,0.0660639554,0.0235702265,1.0,0.0,-0.0321276374161243,1.67999994754791,32.6699981689,9.4944448471,-0.0370451212,3.0,0.00795663986355066,0.0288626421242952,0.501999974250793,0.3484617174,0.0,-11.4535894393921,10.2896089553833,3.1111111641,0.0262137614,0.1000000015,1.7999999523,31.3117008209229,-0.0205103885,-0.0052939299
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.9634501934,35.7520942688,16.7164840698242,76.2674102783203,0.204258933663368,284.65087890625,2.0,0.331003159284592,2.68166565895081,0.218649342656136,1.2910394669,9.20225429534912,1080.8530273438,0.0680413842,0.0,0.668996870517731,1.4695085287,0.150174588,1.27210199832916,0.589623212814331,0.410376787185669,0.2571670711,0.0445750132,-1.12360000610352,2.6726961136,210.0,1.00120210647583,6.9456291199,0.4084806144,0.047409784,0.0,7.5181999207,-0.0789855942130089,2.23000001907349,82.25,20.0433826447,-0.2993586957,8.0,1.26247692108154,0.0508296750485897,3.76099991798401,2.3112106323,140.838241577148,-33.6075096130371,21.6274738311768,5.3254437447,0.2871907353,0.5518231988,2.2907230854,34.4664001464844,-0.338165611,0.1532579213
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,4.4823327065,60.3929367065,25.6128978729248,-102.365440368652,0.131987690925598,683.417785644531,0.0,0.0660321563482285,2.13879108428955,0.138939648866653,3.1948742867,17.4834403991699,2021.4309082031,0.2886751294,0.0,0.93396782875061,1.5858740807,0.2381448299,0.0558709464967251,0.430053025484085,0.569947004318237,0.3290944695,0.0801875368,-1.47549998760223,5.7680015564,724.0,0.917478919029236,12.0717220306,0.4690575898,0.0944978967,0.679617703,19.1076068878,-0.0704919621348381,2.11999988555908,178.4499969482,42.988986969,-0.1017358825,30.0,2.17710018157959,0.0326526314020157,6.52899980545044,4.6810007095,48.3180961608887,-51.5814971923828,23.893102645874,10.7448015213,-0.029313622,0.9449833035,6.75,23.2910003662109,-0.1619117111,-0.0437219515
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,2.700347662,25.2930908203,27.6799335479736,144.678756713867,0.14510703086853,404.00048828125,2.0,0.217847362160683,2.62412714958191,0.167336493730545,2.6658318043,13.7488708496094,964.3618774414,0.3535533845,0.0559016988,0.782152652740479,0.5439435244,0.1666666716,0.0,0.640050411224365,0.359949588775635,0.1659636497,0.0645284727,-0.522899985313416,0.5984084606,444.0,1.53679025173187,6.3598527908,0.6178927422,0.0581285208,1.2164404392,5.5662636757,-0.079718217253685,1.57000005245209,107.5899963379,28.4405288696,-0.3491937518,7.0,0.273424416780472,0.0515330955386162,1.34500002861023,1.6772254705,112.523361206055,-41.1763610839844,26.6180744171143,9.2091836929,0.0281930827,0.5043393373,9.5857992172,64.0654983520508,0.1155016199,-0.2603615522
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InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.5970337987,1.3320919275,10.3636560440063,144.915985107422,0.479591101408005,304.086853027344,0.0,0.0,3.05102682113647,0.128855422139168,0.2886751294,2.24153923988342,155.7747039795,0.0,0.0,1.0,0.1991563886,0.0,2.76217889785767,0.738280594348907,0.261719405651093,0.0,0.0,0.341199994087219,0.0,29.0,0.255919694900513,0.0,0.0619399622,0.0,1.0,0.0,-0.0277412161231041,1.46000003814697,32.6699981689,7.4944453239,-0.036561653,3.0,0.116417437791824,0.0242410283535719,0.148000001907349,0.0,0.0,-8.4357385635376,7.37137794494629,3.2000000477,0.0336116552,0.1414213628,3.0,24.3442993164062,-0.0252580643,-0.0027619204
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,5.6119022369,41.4237556458,63.2823486328125,598.355590820312,0.11566773802042,848.462829589844,3.0,0.133895710110664,0.807051002979279,0.0968223810195923,1.0701495409,25.546480178833,1573.6004638672,0.0,0.0,0.866104304790497,0.3975046277,0.0,0.109617605805397,0.805398404598236,0.194601610302925,0.0,0.0,-4.3621997833252,1.6078935862,940.0,2.17828440666199,0.0,0.8297348619,0.0,0.0,14.6694717407,-0.0377197340130806,3.76999998092651,78.9000015259,37.646812439,-0.4745526314,3.0,19.0287895202637,0.0266198627650738,9.63399982452393,2.7039637566,131.168426513672,-36.9514274597168,26.0776500701904,25.1036739349,0.0470855385,0.2946278155,23.5102043152,106.715103149414,0.1575440019,-0.2543293536
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InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,2.6012301445,22.265668869,18.6121044158936,135.403945922852,0.202907934784889,498.808929443359,1.0,0.110955186188221,1.66423320770264,0.194654867053032,0.811611414,14.3497219085693,1051.7412109375,0.0,0.0,0.88904482126236,0.562836349,0.1853954047,1.17535352706909,0.620667636394501,0.379332363605499,0.2036146373,0.0598527938,-0.361600011587143,2.1925172806,380.0,0.94083994626999,15.8097629547,0.3046892583,0.0484449156,0.0,12.5101585388,-0.0436667203903198,2.89000010490417,52.3199996948,20.9089260101,-0.1769445539,10.0,0.130754560232162,0.0455850437283516,6.27099990844727,1.7371073961,62.2526969909668,-24.4997215270996,25.5760173797607,8.3232002258,0.0802422836,0.2933938205,5.1199998856,25.5445995330811,-0.1110362187,0.070543915
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,3.8926100731,55.3243217468,11.9388628005981,-142.041442871094,0.124397866427898,687.635559082031,0.0,0.0,8.90415668487549,0.265073329210281,2.372934103,12.4374027252197,1673.9353027344,0.2886751294,0.0,1.0,2.3767311573,0.1666666716,0.0,0.396717488765717,0.603282511234283,0.2628917098,0.055555556,3.14249992370605,3.3416252136,290.0,0.415878683328629,8.6919021606,0.1994372606,0.0950690955,0.0,15.6241292953,-0.0606106445193291,2.45000004768372,0.0,57.5637664795,-0.1033991873,6.0,9.87530612945557,0.02630346827209,7.01999998092651,2.3177433014,0.0,-41.678035736084,18.0872001647949,6.1854934692,0.0097074164,2.4849760532,3.9861590862,35.7430992126465,0.0043916935,0.035420455
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.8316978216,9.4352998734,12.55006980896,132.447113037109,0.366119414567947,223.975723266602,0.0,0.316980957984924,7.60103893280029,0.194774657487869,0.2041241527,6.31912469863892,268.4022521973,0.0,0.0,0.683019042015076,0.1822461784,0.0,7.78171920776367,0.701950252056122,0.298049777746201,0.0,0.0,-0.987999975681305,0.0,70.0,0.756049811840057,2.9416828156,0.2507390678,0.0,1.0,0.0,-0.0846254304051399,1.35000002384186,73.1299972534,12.0433835983,-0.0786714256,3.0,0.976144015789032,0.0587652549147606,-1.692999958992,0.1443375647,103.944450378418,-27.7503852844238,19.2703132629395,6.125,-0.0701885,0.1000000015,4.5,32.6351013183594,0.0912355185,-0.0843341127
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.7536492348,13.1144771576,16.0432777404785,67.9994049072266,0.259276390075684,402.347686767578,0.0,0.0978112444281578,7.06638956069946,0.276717275381088,1.0618349314,6.52407693862915,706.2787475586,0.0,0.0,0.902188777923584,0.6733089685,0.0833333358,1.75788176059723,0.576237916946411,0.423762083053589,0.1422588974,0.027777778,0.321200013160706,0.9654893875,157.0,0.58001172542572,3.3019273281,0.2844625413,0.045385927,0.5,6.294690609,-0.0467348694801331,2.00999999046326,32.3400001526,22.2071990967,-0.2405457646,10.0,0.103169441223145,0.0328027941286564,1.91999995708466,1.003641367,43.6207275390625,-20.8422756195068,14.6290111541748,5.0242214203,0.2089843452,0.5415658951,3.7037036419,26.9515991210938,-0.1102265865,-0.0174932424
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.8497092724,2.6641838551,6.559241771698,41.7973289489746,0.429665774106979,172.687759399414,0.0,0.456966459751129,15.0752372741699,0.259644895792007,0.5773502588,6.6665620803833,308.5358886719,0.0,0.0,0.543033540248871,0.1721325964,0.0833333358,9.92541980743408,0.565717875957489,0.434282094240189,0.1666666716,0.027777778,-0.92059999704361,0.3333333433,58.0,0.474515169858932,3.3019273281,0.1517184973,0.0248451997,0.0,5.6568541527,-0.101799800992012,1.89999997615814,40.4599990845,9.5489377975,-0.0436642058,8.0,0.847504377365112,0.065922275185585,0.870000004768372,0.3333333433,145.317932128906,-32.3729133605957,20.9636573791504,2.5199999809,-0.0077503491,0.1490712017,1.7999999523,5.12919998168945,-0.0064877644,-0.0681089014
InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,3.8793003559,39.657043457,26.6073112487793,115.141441345215,0.183785229921341,410.769195556641,2.0,0.355554074048996,6.88793659210205,0.115655697882175,2.4241034985,16.5153675079346,1667.7303466797,0.1666666716,0.0,0.644445955753326,1.6365697384,0.1666666716,2.75043153762817,0.59032130241394,0.409678667783737,0.2011844665,0.055555556,-0.568599998950958,3.0740618706,492.0,1.11838471889496,8.6919021606,0.4508155882,0.0730179772,0.0,14.492975235,-0.0821284800767899,2.45000004768372,107.6999969482,32.9456062317,-0.1990792155,21.0,0.32330596446991,0.0406504608690739,2.95900011062622,2.9290394783,226.629806518555,-52.3486137390137,25.9105644226074,8.3927335739,0.027912708,0.9596242905,5.5,36.4431991577148,-0.002108641,-0.0493556969
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,2.1207830906,19.5431289673,17.4040699005127,59.8446960449219,0.221331477165222,382.434875488281,1.0,0.20405139029026,5.16237735748291,0.155670285224915,1.3951681852,9.96701526641846,770.6592407227,0.0,0.0748455226,0.795948624610901,0.635553658,0.411866188,1.43441677093506,0.562276363372803,0.437723636627197,0.5235411525,0.1121960357,-0.409000009298325,1.5503438711,280.0,0.849449038505554,2.1025788784,0.5041030049,0.0852115378,1.3374806643,5.893476963,-0.0684792101383209,1.57000005245209,107.1500015259,21.5378284454,-0.2587851882,14.0,0.167281001806259,0.0431737899780273,2.05599999427795,1.756516099,98.0419616699219,-32.9026756286621,20.7440071105957,5.7600002289,-0.0906855837,0.4560200274,3.4844443798,36.9487991333008,0.2188025713,-0.054381106
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.4527626038,21.8069496155,9.58565616607666,-94.7037658691406,0.199553295969963,433.660919189453,0.0,0.0,14.3906288146973,0.11203046143055,0.9106836319,4.6988091468811,974.0255737305,0.0,0.0,1.0,0.7792086005,0.1666666716,0.549620270729065,0.390808969736099,0.609191060066223,0.2628917098,0.055555556,1.48860001564026,2.5250647068,166.0,0.255349099636078,9.6343488693,0.0797765404,0.0907718539,0.0,13.6529321671,-0.0553448982536793,2.55999994277954,0.0,29.4255065918,-0.0255504698,12.0,2.21592998504639,0.0249854512512684,5.37400007247925,1.6828289032,0.0,-24.0009212493896,10.8352146148682,4.6799998283,-0.0131840194,0.5446311235,2.75,11.2312002182007,-3.5242730518803e-05,0.0047841119
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.6593369246,2.6641838551,7.24682807922363,,,,1.0,,,,0.2041241527,,216.849029541,0.0,0.0392837115,,0.106345199,0.1020620763,,,,0.1020620763,0.0226804614,-0.346500009298325,0.0,44.0,,3.3019273281,0.3151799738,0.0092592593,0.0,2.8284270763,,1.78999996185303,30.2099990845,8.5489377975,-0.1237908751,7.0,0.120062246918678,,1.057000041008,0.2041241527,,,,2.34375,-0.1131629497,0.0680413842,1.185185194,7.91300010681152,0.1303613633,-0.050997518
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.6281621456,4.6600270271,7.01282787322998,52.9840812683105,0.32166463136673,121.946090698242,0.0,0.579526722431183,12.2752628326416,0.249284565448761,0.5773502588,6.77494525909424,263.6573181152,0.0,0.0,0.420473277568817,0.110381417,0.0833333358,2.24214386940002,0.591345250606537,0.408654749393463,0.1666666716,0.0166666675,-0.92059999704361,0.5,54.0,0.633430004119873,1.0,0.2865642607,0.0149071198,0.0,2.1491398811,-0.11868204921484,1.46000003814697,66.2399978638,10.2689142227,-0.2261563689,8.0,0.847504377365112,0.0805465281009674,-0.462000012397766,0.4511844516,168.074935913086,-34.4202919006348,23.3601856231689,2.5199999809,0.1973440051,0.1024563834,1.7999999523,5.12919998168945,-0.1742031127,0.0597333461
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,4.3463811874,50.1462745667,26.3368988037109,20.4510478973389,0.135082826018333,429.661651611328,1.0,0.347536772489548,2.35052037239075,0.121322743594646,2.5123052597,23.1461029052734,1961.6533203125,0.2041241527,0.0,0.652463257312775,1.4667780399,0.253436774,1.52999007701874,0.515527963638306,0.484472006559372,0.3281986415,0.0766792372,-1.54620003700256,4.6425004005,742.0,1.25053548812866,10.9313783646,0.6406997442,0.0830052197,0.0,16.0254917145,-0.0836324393749237,2.33999991416931,,39.4400520325,-0.2639505267,28.0,2.39073443412781,0.0533748641610146,3.03299999237061,3.7139418125,228.860733032227,-55.0738334655762,35.1485443115234,10.3469390869,0.1126971617,0.8651912808,6.4975008965,52.8017997741699,-0.2539770305,-0.004573164
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.4347398281,4.3323702812,11.3652772903442,185.195343017578,0.487739443778992,325.663818359375,0.0,0.0518766418099403,8.69089317321777,0.200294524431229,0.7600796819,4.8658013343811,475.7552490234,0.0,0.0,0.948123335838318,0.602670908,0.0680413842,4.21380996704102,0.769584834575653,0.230415180325508,0.2041241527,0.0240562614,0.534099996089935,1.6509636641,67.0,0.47685781121254,1.6509636641,0.0269169584,0.0620014109,0.0,5.8538007736,-0.0241851080209017,2.23000001907349,26.0200004578,9.3599882126,-0.0087634418,7.0,0.285262823104858,0.0412425100803375,2.41199994087219,0.5044733286,17.8187217712402,-8.30716228485107,14.1660814285278,2.7222223282,-0.0041722977,0.3943375647,1.7041419744,15.226300239563,-0.0005053433,-1.74767610587878e-05
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,11.6681194305,96.721534729,56.804313659668,202.262756347656,0.117232657968998,738.74072265625,1.0,0.195452094078064,0.794599413871765,0.078124113380909,3.9964976311,29.6570072174072,3620.3295898438,0.321975261,0.0721687824,0.804547905921936,6.5015282631,0.508357048,0.235862210392952,0.610140204429626,0.389859825372696,1.2236833572,0.3660101593,0.868900001049042,8.1069097519,1757.0,2.04251456260681,0.0,0.8934462667,0.8041142225,0.0,31.6506214142,-0.0782977119088173,4.32000017166138,104.1399993896,64.4323120117,-0.3434971869,7.0,0.754987180233002,0.035176046192646,5.7039999961853,8.4569091797,179.465286254883,-71.8934326171875,32.2988586425781,14.6319446564,-0.2194701433,2.5293357372,6.9515571594,146.226898193359,0.2356083095,-0.0485673547
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.7380338907,7.166185379,13.5516910552979,204.183334350586,0.469850182533264,336.115692138672,0.0,0.0446206033229828,7.37577676773071,0.193095520138741,0.9525297284,4.14759111404419,577.3880615234,0.0,0.0,0.955379366874695,0.8496793509,0.055555556,3.11831784248352,0.790186583995819,0.209813386201859,0.2222222239,0.020833334,1.17610001564026,3.5327756405,76.0,0.507911503314972,0.5,0.0268570054,0.0745281279,0.0,5.1115446091,-0.0208287052810192,2.33999991416931,26.0200004578,10.3599882126,-0.0088655604,7.0,1.38321125507355,0.0335096679627895,2.5239999294281,0.6978043318,15.698145866394,-7.32782697677612,11.7891645431519,2.9387755394,-0.0038632208,0.5275105834,1.75,20.7283992767334,-0.0006931218,-6.39677546132589e-06
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InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.2671958506,1.5534659624,5.55762100219727,49.1984367370605,0.55928498506546,207.372100830078,0.0,0.282493948936462,35.2507286071777,0.537925243377686,0.2886751294,2.98639321327209,115.4480285645,0.0,0.0,0.717506051063538,0.0855461881,0.0,10.0148782730103,0.585113108158112,0.414886862039566,0.0,0.0,0.123400002717972,0.0,29.0,0.252201944589615,0.0,0.1520775855,0.0,1.0,0.0,-0.0766691938042641,1.24000000953674,56.4599990845,7.8544330597,-0.0806895345,5.0,0.015227559953928,0.0357517674565315,-0.479000002145767,0.0,81.6458053588867,-22.1587696075439,10.3329010009766,3.2000000477,0.0653918833,0.1000000015,3.0,21.0093994140625,-0.0918147117,0.0310735703
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.9895296097,12.9971113205,9.61207008361816,135.262741088867,0.329637408256531,322.357421875,0.0,0.103015743196011,5.99022006988525,0.135505944490433,0.7435700297,7.14116525650024,763.9471435547,0.0,0.0,0.896984279155731,0.6812855601,0.1360827684,3.96591639518738,0.688189506530762,0.311810523271561,0.310875237,0.0481125228,-1.49979996681213,3.9654064178,108.0,0.630356431007385,6.1204638481,0.0539553091,0.0796118155,0.0,11.1063156128,-0.0420113503932953,2.33999991416931,52.0400009155,12.7199764252,-0.0169400014,12.0,2.24940013885498,0.0552921406924725,1.76800000667572,1.5333729982,37.0217056274414,-15.0980014801025,19.8708419799805,3.3950617313,-0.0052241795,0.3110042214,1.5625,8.44419956207275,0.0038925735,-0.0217534751
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,1.8177865744,17.3213233948,23.7089328765869,285.690979003906,0.298944383859634,461.861541748047,0.0,0.111649826169014,5.81478691101074,0.211244091391563,0.402368933,8.88483047485352,588.9241333008,0.0,0.0,0.888350188732147,0.2253586203,0.0,1.30873835086823,0.774750769138336,0.225249245762825,0.0,0.0,-0.92739999294281,0.0,189.0,0.866415619850159,4.7217674255,0.2076708525,0.0,1.4142135382,2.080083847,-0.033357497304678,1.89999997615814,65.2600021362,16.6289024353,-0.1691924036,6.0,0.860070765018463,0.0328695587813854,2.3529999256134,0.8922285438,58.0477867126465,-17.3428745269775,17.0891914367676,9.5510206223,0.1494106203,0.1154320389,7.0399999619,49.8160018920898,-0.1234176531,0.05344503
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,3.966063261,27.5719432831,28.703311920166,196.418380737305,0.28964227437973,425.635925292969,0.0,0.0998031795024872,6.76392030715942,0.0859243348240852,0.6064930558,8.92080593109131,1196.32421875,0.0,0.0,0.900196850299835,1.580545783,0.2041241527,1.87532997131348,0.707707107067108,0.292292892932892,0.1310943514,0.0912870914,1.17110002040863,0.0,223.0,0.923607289791107,7.8177809715,0.5169186592,0.0787234753,0.0,2.7463562489,-0.0429076999425888,1.78999996185303,82.3300018311,29.5244197845,-0.2829301655,3.0,1.37147521972656,0.0399027206003666,0.188999995589256,1.4085745811,47.1894798278809,-20.2878494262695,18.8670196533203,5.9149999619,-0.2188883722,0.7210748792,3.5,67.0607986450195,0.3350504637,-0.1218913347
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,5.99282789230347,32.9719314575195,0.418331414461136,205.370101928711,0.0,0.22159107029438,15.9924993515015,0.278585582971573,0.5773502588,5.43730545043945,154.2238311768,0.0,0.0,0.778408944606781,0.0,0.0,9.90991687774658,0.562486350536346,0.437513679265976,0.0,0.0,0.552799999713898,0.0,9.0,0.381357669830322,0.0,0.0638763979,0.0,0.0,0.0,-0.0869913399219513,1.24000000953674,88.6699981689,10.8477287292,-0.0432314388,3.0,0.305587828159332,0.0781132876873016,0.0670000016689301,0.0,58.463077545166,-22.9512004852295,20.6088771820068,1.3333333731,0.0112932362,0.1936491728,,17.391300201416,0.0,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.7359378934,2.6641838551,8.47524166107178,,,,0.0,,,,0.2041241527,,228.3010253906,0.0,0.0392837115,,0.1334928423,0.1020620763,,,,0.1020620763,0.027777778,-0.602800011634827,0.0,44.0,,3.3019273281,0.2623172998,0.0124225998,0.0,2.8284270763,,1.78999996185303,33.3699989319,8.5489377975,-0.1060950086,5.0,0.363367825746536,,0.382999986410141,0.2041241527,,,,2.34375,-0.0934500396,0.0833333358,1.185185194,8.89589977264404,0.1070423573,-0.0386559516
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,2.096988678,30.8583774567,20.2941055297852,138.172897338867,0.148254826664925,284.248962402344,1.0,0.465035617351532,2.27150559425354,0.0891048386693001,1.2586736679,19.2568893432617,746.938659668,0.0,0.0,0.534964382648468,0.9061870575,0.0,0.0504400841891766,0.630022585391998,0.369977414608002,0.0,0.0,-1.90499997138977,4.8324098587,251.0,1.67134320735931,0.200000003,0.7486750484,0.0,1.4142135382,3.9667105675,-0.114947006106377,1.24000000953674,163.25,24.501247406,-0.2126146704,6.0,3.62902498245239,0.0682084336876869,-3.41100001335144,1.017570734,247.092895507812,-61.0761566162109,36.2419967651367,8.9917354584,-0.1189123169,0.5083295107,5.6804733276,57.6123008728027,-0.036623206,-0.0994823426
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,2.2849433422,23.7369327545,24.7861042022705,105.369895935059,0.156257629394531,473.638549804688,0.0,0.127793252468109,3.16842842102051,0.12481415271759,1.5206207037,12.6430549621582,948.6439208984,0.0,0.0634834766,0.872206747531891,0.5793290734,0.3180413842,1.02841210365295,0.597019493579865,0.402980536222458,0.4198975563,0.0650428757,-0.83380001783371,1.6766717434,416.0,1.12467038631439,3.0256686211,0.6298726797,0.0592920706,1.1501014233,7.1051030159,-0.0539307706058025,1.67999994754791,,24.8978157043,-0.4706389606,10.0,0.695222437381744,0.042874276638031,2.2260000705719,2.2778594494,69.3961791992188,-29.2862815856934,23.2822227478027,7.8520407677,0.2388835102,0.587926507,5.37890625,49.9392013549805,-0.094540149,-0.0016165025
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,2.3894605637,35.1359329224,5.37962102890015,-233.642044067383,0.212180733680725,369.1015625,2.0,0.0,11.8243370056152,0.327744632959366,1.0515668392,0.902591407299042,802.0172729492,0.0,0.0,1.0,2.0290665627,0.0,0.546277701854706,0.183498978614807,0.816501021385193,0.0,0.0,3.71169996261597,3.9654064178,70.0,0.108906127512455,0.0,0.1489955783,0.0,0.0,0.0,-0.0900792554020882,1.46000003814697,0.0,48.5637664795,-0.0612578578,4.0,13.7767171859741,0.00662520667538047,4.05600023269653,0.0,0.0,-33.2483940124512,2.44537425041199,4.0,-6.364424189087e-05,0.9095938206,3.1111111641,50.2621994018555,0.0001724979,-0.0604181848
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,1.0766016245,18.9851036072,14.6928634643555,-46.2397613525391,0.160442620515823,98.8453063964844,3.0,0.733358860015869,5.13580751419067,0.132578030228615,1.428869009,7.65745162963867,444.5326538086,0.0,0.0,0.266641110181808,0.3237733543,0.0,1.92209351062775,0.437632739543915,0.562367260456085,0.0,0.0,-1.31159996986389,0.75,114.0,0.901557981967926,1.5,0.7227678895,0.0,0.0,4.326748848,-0.166535511612892,1.35000002384186,115.1399993896,18.0068016052,-0.3522323966,3.0,1.72029459476471,0.0557219609618187,-1.79100000858307,1.1547005177,271.860107421875,-61.7356147766113,20.6564331054688,6.4533333778,-0.2413890511,0.3517630398,8.3333330154,38.2419013977051,0.632417202,-0.1229046434
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,3.3336560726,35.0936393738,35.6897621154785,258.151672363281,0.204955026507378,624.522094726562,0.0,0.0939426645636559,2.27054882049561,0.182491928339005,2.2918374538,18.1716079711914,1296.9456787109,0.2886751294,0.0,0.906057357788086,1.6272722483,0.0833333358,5.00848245620728,0.687263369560242,0.312736630439758,0.1005922332,0.027777778,1.7257000207901,0.7937005162,449.0,1.14934861660004,5.1520996094,0.5475044847,0.0252291188,0.0,7.0948553085,-0.0453962162137032,2.45000004768372,63.9700012207,37.9383811951,-0.3601723015,7.0,2.97804045677185,0.038248036056757,3.91400003433228,1.9871152639,64.7522659301758,-31.2904472351074,26.3633899688721,9.2091836929,0.0953354836,1.6270407438,7.7051129341,61.6603012084961,0.1010771766,-0.3096605539
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,1.2447898388,7.4945530891,8.90844917297363,21.8081912994385,0.243821561336517,361.953857421875,0.0,0.0,10.8392114639282,0.243258088827133,0.7886751294,3.33560800552368,407.9721984863,0.0,0.0,1.0,0.3824076056,0.0833333358,1.65243005752563,0.530125677585602,0.469874352216721,0.1314458549,0.027777778,0.595399975776672,0.3333333433,88.0,0.275508284568787,3.3019273281,0.0652770624,0.0402003787,0.0,5.6568541527,-0.0409125089645386,1.89999997615814,45.8199996948,11.9089260101,0.00701688,9.0,0.354501157999039,0.0254605989903212,3.21700000762939,0.9199573994,0.0,-14.8084402084351,9.21556186676025,3.4082839489,-0.0229504034,0.2784700692,2.2857143879,8.38790035247803,-0.015483873,-0.0011822109
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0952703953,7.8309264183,14.0052766799927,200.088989257812,0.279443323612213,375.472442626953,0.0,0.0,1.82712340354919,0.130058914422989,0.612372458,5.3349666595459,495.4420166016,0.0,0.0,1.0,0.208842352,0.1020620763,0.441739171743393,0.766449630260468,0.233550384640694,0.0721687824,0.032075014,0.114100001752377,0.0,120.0,0.513351202011108,6.0836434364,0.1062362045,0.014344383,1.4142135382,3.0418217182,-0.0171174053102732,2.00999999046326,27.9599990845,12.0799636841,-0.019544946,9.0,0.0130188101902604,0.0378421284258366,2.15000009536743,0.739859581,0.0,-6.42711400985718,14.2086763381958,4.7928996086,-0.0030482591,0.2745355964,3.7869822979,18.6075992584229,-0.0642756373,0.0209413078
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InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.3642612696,6.6440958977,6.75244903564453,61.2465934753418,0.363095372915268,304.82080078125,0.0,0.112886384129524,7.10084342956543,0.149083182215691,0.7600796819,6.58318567276001,498.3687133789,0.0,0.0,0.887113630771637,0.5714117289,0.0680413842,3.35409188270569,0.589122354984283,0.410877674818039,0.2041241527,0.0240562614,-0.755500018596649,1.6509636641,67.0,0.490638971328735,1.6509636641,0.1022870168,0.0550550148,0.0,5.8538007736,-0.0618980005383492,1.78999996185303,52.0400009155,17.4327297211,-0.0191074349,8.0,0.570780277252197,0.0557577647268772,0.832000017166138,0.5044733286,38.7888526916504,-21.2687511444092,19.1589069366455,2.7222223282,-0.0281512365,0.3432217836,1.7041419744,14.0598001480103,-0.0078184409,-0.0175044183
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.950712204,2.6641838551,11.0948629379272,77.463737487793,0.335332036018372,305.335144042969,0.0,0.0,13.47487449646,0.272137105464935,0.5690355897,1.61264300346375,190.3343505859,0.0,0.0,1.0,0.4051075578,0.0,0.0,0.626850366592407,0.373149633407593,0.0,0.0,-0.394499987363815,0.0,36.0,0.246952146291733,0.0,0.0654371083,0.0,0.0,1.0,-0.0407900251448154,1.57000005245209,45.8199996948,8.9089260101,0.007333315,2.0,0.155630245804787,0.0172975528985262,1.08500003814697,0.0,0.0,-12.4546279907227,5.28155040740967,3.0612244606,-0.023206763,0.2256073356,2.6666667461,20.899299621582,-0.0162322614,-0.0006128442
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,15.9948968887,257.476348877,5.71320676803589,-473.078216552734,0.097042717039585,651.243896484375,0.0,0.0203886944800615,5.85673093795776,0.136416077613831,4.7797007561,8.79368782043457,3737.8901367188,0.716506362,0.9378092289,0.979611277580261,21.6349868774,3.4148900509,0.0,0.144194170832634,0.855805814266205,10.5035638809,3.8598394394,5.35629987716675,0.0,218.0,0.238165214657784,0.0,0.5376794338,12.48508358,0.0,0.0,-0.128393426537514,1.35000002384186,0.0,105.8402862549,0.0640422404,0.0,28.6899490356445,0.0198971685022116,5.97900009155273,8.9235363007,13.5543689727783,-85.355728149414,13.2276039123535,2.2222223282,-0.1131403968,5.4993667603,0.4733727872,88.0130996704102,-0.5161253214,0.0987905934
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,2.1134495735,21.0993919373,19.1368980407715,115.682807922363,0.153296291828156,317.009704589844,0.0,0.374359518289566,5.22574806213379,0.129555895924568,1.1498298645,18.8133335113525,813.8690795898,0.0,0.0,0.625640511512756,0.5962613821,0.1020620763,1.63789188861847,0.614153981208801,0.385846018791199,0.0589255653,0.032075014,0.655499994754791,1.9441612959,213.0,1.30552911758423,8.5699529648,0.5050279498,0.0185185187,0.0,9.4219636917,-0.0819964036345482,2.00999999046326,106.6200027466,20.8178520203,-0.4239702523,6.0,0.42968025803566,0.0732774510979652,4.34600019454956,1.7074826956,189.686569213867,-41.5472717285156,37.1294097900391,8.1632652283,0.2553091943,0.3318496943,6.4793386459,31.8826007843018,-0.1243362948,0.1648278087
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.7440169454,0.0,12.5776557922363,153.489990234375,0.5,201.818634033203,0.0,0.193200722336769,12.0750389099121,0.093886747956276,0.0,3.00196814537048,169.2142333984,0.0,0.0,0.806799292564392,0.0,0.125,0.280498087406158,0.806799292564392,0.193200722336769,0.0,0.0416666679,-0.261799991130829,0.0,36.0,0.606661081314087,3.3019273281,0.3634657562,0.0,0.0,0.0,-0.072637252509594,1.67999994754791,18.4599990845,7.5489382744,-0.1817328781,0.0,0.0685392394661903,0.047974955290556,-0.379999995231628,0.0,48.3286323547363,-18.1700096130371,12.0008039474487,2.2222223282,-0.1817328781,0.0,1.3333333731,22.0869998931885,0.1817328781,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.9670121074,6.4945530891,6.72203493118286,-5.8904128074646,0.254671931266785,330.851898193359,0.0,0.0,11.5391521453857,0.254047274589539,0.5,3.45803642272949,326.5857849121,0.0,0.0,1.0,0.1899574995,0.1020620763,1.67778337001801,0.49109810590744,0.50890189409256,0.0589255653,0.032075014,-0.0465999990701675,0.0,69.0,0.24435156583786,6.0836434364,0.0652770624,0.014344383,0.0,3.0418217182,-0.0469795353710651,1.78999996185303,45.8199996948,10.9089260101,0.0070168902,9.0,0.00217155995778739,0.0315909199416637,2.89400005340576,0.4511844516,0.0,-15.5432691574097,10.4519157409668,3.239669323,-0.0229502823,0.1118033975,2.0,2.88579988479614,-0.0154836476,-0.0011825055
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,1.2733556032,19.8262481689,16.4764842987061,89.9726943969727,0.278909027576447,301.236999511719,0.0,0.216580644249916,6.42589712142944,0.168458580970764,0.8106172085,5.6930079460144,529.6229858398,0.0,0.0,0.783419370651245,0.2978331149,0.0,0.667522192001343,0.616994857788086,0.383005172014236,0.0,0.0,0.418500006198883,0.3333333433,144.0,0.865764558315277,1.1052094698,0.3510638475,0.0,1.4142135382,2.249576807,-0.0835300236940384,1.35000002384186,85.4899978638,24.1161251068,-0.1894518882,6.0,0.175142243504524,0.0385046973824501,0.168999999761581,0.4341952801,83.2786483764648,-32.1186027526855,14.8056592941284,7.4081630707,0.0630024225,0.2980062366,6.1224489212,48.5611991882324,-0.0110470522,-0.1480009854
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,2.1208927631,27.8153190613,13.8336563110352,,,,1.0,,,,1.3402068615,,885.028503418,0.0,0.0733043998,,0.6111943126,0.2347080559,,,,0.3393459022,0.0544982255,-0.164199993014336,4.1140232086,270.0,,4.7550501823,0.514703989,0.0521887913,0.0,10.7516336441,,1.89999997615814,116.1800003052,22.5923213959,-0.2462103963,18.0,0.0269616395235062,,2.62199997901917,2.073056221,,,,6.4378700256,-0.012159829,0.3450098634,3.75,23.6989002227783,0.0113497218,-0.0880708992
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.6167619228,81.4804611206,13.5120697021484,49.1681594848633,0.367468804121017,290.076721191406,0.0,0.26980721950531,7.32556581497192,0.195151627063751,0.7071067691,8.78426837921143,602.6190795898,0.125,0.0,0.73019278049469,2.5574369431,0.0,7.84858560562134,0.561884045600891,0.438115954399109,0.0,0.0,0.533599972724915,0.0,48.0,0.603925347328186,3.0,0.2382253706,0.0,0.0,0.0,-0.0872993171215057,1.57000005245209,40.4599990845,97.0651168823,-0.0544596799,0.0,0.284728974103928,0.0556614957749844,1.20200002193451,0.0,107.183738708496,-34.6805686950684,22.1121120452881,3.9200000763,0.0673163533,0.7071067691,2.0,43.7966995239258,-0.3132918477,0.1813225001
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InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,1.3303902149,3.3320920467,12.7768630981445,118.265739440918,0.437356561422348,284.493133544922,3.0,0.15344226360321,19.2934436798096,0.322690218687057,0.402368933,3.6576623916626,352.418762207,0.0,0.079056941,0.84655773639679,0.3594718575,0.2011844665,1.94844913482666,0.675959885120392,0.324040085077286,0.1666666716,0.0779184103,-0.689899981021881,0.0,51.0,0.432708263397217,3.3019273281,0.1833829135,0.0509087592,0.0,2.3784141541,-0.0468620993196964,1.89999997615814,20.3099994659,9.1344566345,-0.1081389636,5.0,0.47596201300621,0.0323871821165085,0.282999992370605,0.25,51.5656204223633,-15.7484188079834,10.883996963501,2.5199999809,0.0549030714,0.1558368206,1.25,29.0034008026123,-0.0361551568,-0.0023004054
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.6425840855,7.1583042145,9.27044868469238,39.7531471252441,0.382809549570084,189.482330322266,0.0,0.334371566772461,13.5075550079346,0.267099261283875,0.5,3.30029320716858,233.6888427734,0.0,0.0,0.665628433227539,0.2242723256,0.0,1.81438088417053,0.569823980331421,0.430176019668579,0.0,0.0,0.675700008869171,0.0,43.0,0.497872978448868,0.0,0.1578928083,0.0,1.0,0.5,-0.095907762646675,1.24000000953674,76.75,10.6289024353,-0.1126621217,6.0,0.456570476293564,0.0407266616821289,0.273999989032745,0.0,95.1844863891602,-27.3017578125,11.5935297012329,3.9375,0.0914370418,0.1207106784,2.8125,27.1250991821289,-0.0823924243,0.0246710982
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,1.2088580132,4.0241718292,12.1168632507324,171.847183227539,0.519317388534546,308.408599853516,0.0,0.0808432698249817,14.086841583252,0.202220171689987,0.2041241527,4.06131649017334,299.3394775391,0.0,0.0,0.919156730175018,0.1822461784,0.1020620763,4.38405418395996,0.756079912185669,0.243920087814331,0.0721687824,0.0559016988,-0.487800002098083,0.0,60.0,0.456772297620773,3.3019273281,0.1348225623,0.0250000004,1.1547005177,0.0,-0.047132421284914,1.46000003814697,44.7000007629,9.8544330597,-0.0617901199,3.0,0.237948834896088,0.0360738933086395,-0.642000019550323,0.3484617174,27.1256885528564,-15.8145427703857,12.1040287017822,3.1111111641,-0.0301547498,0.1000000015,1.7999999523,30.8059005737305,0.0311528146,-0.0345791765
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