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

SMILES,PPSA-1,FPSA-2,DPSA-1,TPSA,apol,DPSA-3,FPSA-3,RNCG,WPSA-1,bpol,RPSA,nHBAcc,RNCS,WPSA-3,WNSA-3,THSA,RPCG,PNSA-1,RPCS,FNSA-1,RHSA,PNSA-3,FNSA-3
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,183.553283691406,0.179365277290344,11.9859285354614,0.0,12.5539646148682,26.2071533203125,0.0294718872755766,0.377663969993591,65.1835556030273,5.88603496551514,0.0,0.0,24.2228965759277,3.71671915054321,-5.58998155593872,355.120635986328,0.187073335051537,171.567352294922,3.2416455745697,0.483124136924744,1.0,-15.74107837677,-0.0443260036408901
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,97.2340927124023,0.150446519255638,-95.992935180664,0.0,16.8939647674561,33.6408615112305,0.0170025993138552,0.3819200694561,28.2427234649658,8.46603488922119,0.0,0.0,21.4370918273926,1.43446946144104,-8.33689212799072,290.461120605469,0.173232227563858,193.227020263672,0.0,0.665242314338684,1.0,-28.7022666931152,-0.0988162085413933
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%29,336.354217529297,0.877787172794342,165.885192871094,77.6955108642578,32.1947212219238,47.2402839660645,0.0498678050935268,0.210286468267441,170.472137451172,17.3052768707275,0.153299033641815,5.0,6.89330720901489,12.809534072876,-11.1329412460327,429.127746582031,0.143205851316452,170.469039916992,5.55351591110229,0.336348086595535,0.846700966358185,-21.966121673584,-0.0433407947421074
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,338.788970947266,0.658094584941864,140.682693481445,29.4471454620361,30.2991027832031,41.8322982788086,0.0336600169539452,0.331758260726929,181.894180297852,19.1368980407715,0.0548470988869667,0.0,5.1964545249939,9.70271778106689,-12.7568426132202,507.448089599609,0.101118057966232,198.106262207031,0.59148496389389,0.368984967470169,0.945152878761292,-23.7603950500488,-0.0442551821470261
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,167.850875854492,0.173205524682999,-294.607635498047,0.0,21.7287578582764,39.3226661682129,0.0135237295180559,0.194819450378418,105.797988891602,9.0712423324585,0.0,0.0,8.69408702850342,5.37284183502197,-19.4126052856445,630.309387207031,0.202244848012924,462.458526611328,1.36747050285339,0.733700811862946,1.0,-30.7985343933105,-0.0488625653088093
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,233.20133972168,0.687828958034515,93.4440536499023,113.003150939941,19.3295516967773,55.5417633056641,0.0676767528057098,0.312163054943085,86.9744491577148,8.31244945526123,0.30299112200737,4.0,9.4590129852295,9.41371059417725,-11.3010692596436,259.955474853516,0.199549213051796,139.757278442383,4.86029577255249,0.374725967645645,0.697008848190308,-30.3011341094971,-0.0812453031539917
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,312.030120849609,0.727126359939575,152.973541259766,44.2375526428223,34.4151000976562,42.587963104248,0.0515776611864567,0.275504916906357,146.993240356445,13.9848976135254,0.0939053297042847,2.0,5.73680257797241,11.446252822876,-8.61637020111084,426.849151611328,0.113046564161777,159.056579589844,3.37860989570618,0.337637603282928,0.906094670295715,-18.290412902832,-0.0388259999454021
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,13.0711717605591,,,,,7.24682807922363,,1.0,,,,,,,,,,,
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,405.448883056641,1.14402651786804,195.439483642578,153.328414916992,39.0143089294434,69.688720703125,0.0446811243891716,0.198499113321304,249.536865234375,19.3636913299561,0.249128863215446,6.0,3.85536623001099,16.9247131347656,-25.9657859802246,462.129852294922,0.140928372740746,210.009384155273,0.345696538686752,0.341224431991577,0.750871121883392,-42.1893539428711,-0.0685494989156723
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,380.855072021484,1.08930134773254,139.646438598633,105.510726928711,43.046272277832,74.4622421264648,0.0446872152388096,0.185648679733276,236.916137695312,22.795726776123,0.169614017009735,4.0,4.42527198791504,17.2923126220703,-29.0279502868652,516.552978515625,0.155233219265938,241.208648681641,0.673698782920837,0.387755513191223,0.830385982990265,-46.663948059082,-0.075014740228653
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,631.606323242188,1.29184567928314,249.490539550781,44.6088714599609,70.7861328125,48.7946014404297,0.0210079345852137,0.150228843092918,640.273315429688,47.289867401123,0.0440050289034843,4.0,0.744432389736176,21.5884380340576,-27.8757266998291,969.11328125,0.141805157065392,382.115814208984,0.267574846744537,0.376943320035934,0.955994963645935,-27.4983901977539,-0.0271261613816023
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,206.951538085938,0.315726190805435,138.022537231445,28.1086387634277,11.8427581787109,23.2485275268555,0.0402603559195995,0.838823616504669,57.0938949584961,8.47524166107178,0.101887002587318,1.0,23.5781898498535,3.06421804428101,-3.34959769248962,247.771881103516,0.210752800107002,68.9289855957031,6.21948623657227,0.249850869178772,0.898113012313843,-12.1414794921875,-0.0440099202096462
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,272.919708251953,0.223695486783981,-365.928192138672,0.0,43.2015151977539,45.3047790527344,0.0186425484716892,0.0818469971418381,248.83935546875,13.118483543396,0.0,0.0,6.9909234046936,15.4979276657104,-25.8095016479492,911.767639160156,0.0842571407556534,638.847900390625,0.803358376026154,0.700669646263123,1.0,-28.3071060180664,-0.0310464035719633
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,174.165771484375,0.286703050136566,98.9690704345703,27.3318557739258,13.2339649200439,20.5485038757324,0.0442636981606483,0.643164932727814,43.4304084777832,6.78603506088257,0.109606929123402,1.0,17.5788917541504,2.75238943099976,-2.37163615226746,222.030624389648,0.203332528471947,75.1967010498047,5.73062038421631,0.301555812358856,0.890393078327179,-9.51079845428467,-0.0381404533982277
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,265.778167724609,0.480879694223404,189.092071533203,18.3488655090332,22.5147228240967,22.5366821289062,0.0414706207811832,0.487739443778992,91.0195388793945,11.3652772903442,0.0535789132118225,1.0,8.94946479797363,4.8637490272522,-2.85425996780396,324.115417480469,0.200294524431229,76.6861114501953,4.26698112487793,0.223924398422241,0.946421086788177,-8.33447456359863,-0.0243367701768875
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,437.397094726562,0.948427617549896,213.583206176758,6.88822841644287,50.4314460754395,43.5843391418457,0.0343607775866985,0.239826425909996,289.211761474609,28.3665542602539,0.0104175945743918,1.0,1.05864751338959,15.0225305557251,-13.7959136962891,654.32275390625,0.0527256280183792,223.813888549805,0.318364769220352,0.338490873575211,0.989582419395447,-20.864616394043,-0.0315551534295082
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,321.632446289062,0.572636485099792,292.003723144531,6.2938289642334,30.4042739868164,11.8847312927246,0.0248664133250713,0.588961839675903,112.976997375488,21.5937252044678,0.0179178044199944,1.0,3.70682525634766,3.06812787055969,-1.10651671886444,344.967346191406,0.106841154396534,29.6287288665771,0.0,0.0843495652079582,0.982082188129425,-3.15012526512146,-0.00896804314106703
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,311.723083496094,0.774831771850586,257.901123046875,51.6828498840332,24.5926876068115,26.1482906341553,0.0354518964886665,0.429684996604919,113.948837280273,19.4073123931885,0.141385704278946,2.0,12.6529970169067,4.73719549179077,-4.82118272781372,313.862213134766,0.23135744035244,53.8219795227051,4.59093618392944,0.147237598896027,0.858614265918732,-13.1890249252319,-0.0360804349184036
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,165.345291137695,0.264616936445236,39.0323829650879,53.796573638916,8.50237941741943,44.69873046875,0.0565190985798836,0.644758880138397,48.2243118286133,4.65762090682983,0.184450745582581,1.0,34.6858215332031,4.80776929855347,-8.22898197174072,237.861633300781,0.300661385059357,126.312911987305,14.9300680160522,0.433085411787033,0.81554925441742,-28.2144718170166,-0.0967381373047829
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,39.3851318359375,0.0714751034975052,-259.862030029297,14.4978284835815,15.0867929458618,42.2141418457031,0.0158782359212637,0.225695297122002,13.3370780944824,3.19320702552795,0.042812891304493,0.0,15.020359992981,1.82078647613525,-12.4742851257324,324.134490966797,0.500237584114075,299.247161865234,0.283172369003296,0.883693516254425,0.957187116146088,-36.8372573852539,-0.108782470226288
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%29,542.108642578125,1.34533977508545,142.292297363281,92.457389831543,54.5802383422852,84.7158966064453,0.0370322465896606,0.168481737375259,510.625671386719,31.8037605285645,0.098157912492752,6.0,6.40075731277466,32.8558502197266,-46.9401741027832,849.467590332031,0.0937473028898239,399.816345214844,0.271678596735001,0.424467295408249,0.90184211730957,-49.834300994873,-0.0529068671166897
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,202.880325317383,0.475175559520721,82.8776092529297,110.17162322998,10.5227575302124,52.3928146362305,0.0638372600078583,0.45930016040802,65.5066146850586,5.89924192428589,0.341212183237076,3.0,23.1652946472168,6.65525484085083,-10.2614965438843,212.711410522461,0.289791762828827,120.002708435059,6.94929361343384,0.371660023927689,0.658787846565247,-31.7808456420898,-0.0984283536672592
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,257.080444335938,0.470933139324188,176.016494750977,17.7892684936523,22.5147228240967,21.3265819549561,0.0384188592433929,0.487908631563187,86.9303207397461,11.3652772903442,0.0526084937155247,1.0,8.67953777313232,4.39287567138672,-2.81858849525452,320.355133056641,0.200358912348747,81.0639572143555,4.74261426925659,0.239731758832932,0.947391510009766,-8.33545780181885,-0.0246505867689848
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InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,279.335113525391,0.392042338848114,209.141708374023,0.0,22.0815162658691,17.1297397613525,0.0338070392608643,0.208656489849091,97.6355743408203,13.118483543396,0.0,0.0,4.65243339538574,4.13021183013916,-1.85712027549744,349.528503417969,0.116024285554886,70.1933898925781,1.61188435554504,0.200823083519936,1.0,-5.31321573257446,-0.0152010945603251
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InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,242.129425048828,0.838961601257324,-165.18864440918,115.020874023438,46.8309288024902,84.441146850586,0.0371579118072987,0.152720645070076,157.250335693359,25.929069519043,0.177105739712715,4.0,3.54033875465393,15.6725397109985,-39.167552947998,534.426635742188,0.185181498527527,407.318054199219,3.17392110824585,0.627176284790039,0.822894275188446,-60.3090362548828,-0.092862069606781
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,249.228530883789,0.635669529438019,20.8946590423584,51.8456153869629,29.7335510253906,44.9822616577148,0.0395911335945129,0.244399026036263,119.022178649902,14.1244487762451,0.108563013374805,2.0,0.518266439437866,9.02938556671143,-12.4524526596069,425.716796875,0.193092212080956,228.333877563477,1.48775994777679,0.478123635053635,0.891436994075775,-26.0750255584717,-0.0546002462506294
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,241.100814819336,0.398862779140472,131.323822021484,0.0,18.3783435821533,24.4007129669189,0.0279373861849308,0.276108384132385,84.596923828125,11.9816560745239,0.0,2.0,1.84597837924957,3.43951773643494,-5.12215089797974,350.877807617188,0.079826757311821,109.776992797852,1.96371567249298,0.312863886356354,1.0,-14.598105430603,-0.0416045263409615
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%2C3-4H2,196.746826171875,0.549083709716797,-119.973968505859,73.9585723876953,37.9251365661621,57.5872611999512,0.0213978551328182,0.194431900978088,101.023124694824,17.6948623657227,0.144037470221519,3.0,4.73984336853027,5.6415228843689,-23.9276695251465,439.509033203125,0.188113421201706,316.720794677734,0.0,0.616827189922333,0.85596251487732,-46.600154876709,-0.09075578302145
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,97.244270324707,0.175951480865479,-86.6603775024414,0.0,15.1539649963379,36.4487113952637,0.018677981570363,0.336679548025131,27.3401203155518,6.72603511810303,0.0,0.0,22.1470375061035,1.47639560699463,-8.77112007141113,281.14892578125,0.192337721586227,183.904647827148,0.0,0.654118299484253,1.0,-31.197416305542,-0.11096403002739
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,198.014450073242,0.35749813914299,99.342658996582,51.2472305297852,7.96075820922852,29.6469497680664,0.0536659732460976,0.506360113620758,58.7481651306152,5.23924207687378,0.172732070088387,2.0,11.0509309768677,4.72382545471191,-4.07201719284058,245.439025878906,0.261896342039108,98.6717987060547,6.79019737243652,0.332579612731934,0.827267944812775,-13.7249946594238,-0.0462609715759754
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,67.1409759521484,0.172992751002312,-247.17268371582,57.0122413635254,22.9287929534912,56.9808692932129,0.0293107107281685,0.362385421991348,25.611234664917,3.19320702552795,0.149460092186928,0.0,10.0623168945312,4.26493215560913,-17.4706840515137,324.4423828125,0.221260190010071,314.313659667969,6.47083139419556,0.823987007141113,0.850539922714233,-45.800163269043,-0.12006713449955
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,240.158172607422,0.453211903572083,50.3402442932129,68.2868194580078,24.6571025848389,32.316162109375,0.0254231207072735,0.348448485136032,103.262268066406,18.24289894104,0.158815383911133,3.0,16.4927196502686,4.7002124786377,-9.19496440887451,361.689270019531,0.25725257396698,189.817916870117,3.0419328212738,0.441461592912674,0.841184616088867,-21.3848266601562,-0.0497349202632904
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,351.478332519531,0.824737071990967,53.2328071594238,0.0,41.7276878356934,47.3550720214844,0.0146394381299615,0.177592813968658,228.363876342773,25.5923118591309,0.0,1.0,0.0,6.17990875244141,-24.5878105163574,649.723876953125,0.273385167121887,298.245544433594,0.0,0.459034293889999,1.0,-37.8434791564941,-0.0582454800605774
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,53.6472778320312,0.0672688558697701,-180.120727539062,21.6366729736328,8.96679306030273,36.9551315307617,0.0308694634586573,0.333333343267441,15.4190464019775,2.35320711135864,0.075280174612999,0.0,23.0551013946533,2.55005049705505,-8.07141876220703,265.778594970703,0.712559044361115,233.768005371094,15.4174060821533,0.813345789909363,0.92471981048584,-28.0827751159668,-0.0977080091834068
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,269.501922607422,0.405176639556885,65.7931671142578,1.76714587211609,32.4951019287109,27.6124401092529,0.0209180228412151,0.370579421520233,127.531181335449,21.1248989105225,0.00373437441885471,1.0,0.654867887496948,4.68413829803467,-8.38236331939697,471.443511962891,0.136465519666672,203.708755493164,0.459207236766815,0.430482149124146,0.996265649795532,-17.7138080596924,-0.0374332405626774
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,171.904251098633,0.510409832000732,87.1670913696289,102.025215148926,7.42917203903198,49.7211875915527,0.105895102024078,0.458762109279633,44.1177520751953,3.7128279209137,0.39753994345665,3.0,16.5664501190186,6.97476148605347,-5.78575420379639,154.616195678711,0.287248551845551,84.7371673583984,12.7662439346313,0.330177277326584,0.602460026741028,-22.544116973877,-0.0878428667783737
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,240.755493164062,0.559557735919952,95.5105209350586,69.0448913574219,24.111930847168,35.8185539245605,0.0367300100624561,0.346717715263367,92.9317321777344,13.8060703277588,0.178872555494308,2.0,3.71267175674438,5.47263765335083,-8.3533411026001,316.95556640625,0.288289874792099,145.244979858398,2.38444423675537,0.37628185749054,0.821127414703369,-21.6407527923584,-0.056064061820507
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,340.864013671875,0.753870844841003,229.149124145508,42.815013885498,29.3546886444092,29.687385559082,0.0278457514941692,0.301293849945068,154.267868041992,21.9833126068115,0.0946023240685463,3.0,0.566313445568085,5.70358037948608,-7.73230409622192,409.763885498047,0.362270295619965,111.714889526367,2.11908173561096,0.246840685606003,0.905397653579712,-17.0849857330322,-0.0377502925693989
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%29,272.498138427734,0.942595303058624,161.260955810547,132.765182495117,23.167516708374,48.8293762207031,0.0437950976192951,0.261501520872116,104.567169189453,16.0564842224121,0.345981121063232,5.0,8.90693092346191,6.44895124435425,-12.2886056900024,250.970153808594,0.195351764559746,111.237190246582,1.17341792583466,0.289879977703094,0.654018878936768,-32.0236473083496,-0.083452433347702
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,57.2224426269531,0.083331860601902,-500.176971435547,0.0,49.2367935180664,57.0672912597656,0.0071656284853816,0.110931016504765,35.1701622009277,12.7032070159912,0.0,0.0,7.6140513420105,2.70688796043396,-32.3679161071777,614.621826171875,0.107774540781975,557.3994140625,0.630421698093414,0.906898140907288,1.0,-52.6631393432617,-0.0856838077306747
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,386.310028076172,1.02706694602966,108.602577209473,75.60791015625,44.3478965759277,66.9421157836914,0.0445950888097286,0.223086312413216,256.5166015625,22.574104309082,0.113864332437515,4.0,8.32275104522705,19.6628303527832,-24.7879066467285,588.409606933594,0.118845582008362,277.707458496094,3.36525774002075,0.418223112821579,0.886135637760162,-37.3302001953125,-0.0562187023460865
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,348.650482177734,0.99535709619522,99.382942199707,102.976776123047,37.2034797668457,61.197681427002,0.0410318747162819,0.231047660112381,208.464416503906,22.4805183410645,0.172225579619408,4.0,7.27745246887207,14.6691408157349,-21.9220581054688,494.941253662109,0.122897759079933,249.267547607422,1.26693761348724,0.416892498731613,0.827774405479431,-36.6639862060547,-0.0613194182515144
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InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,206.806137084961,0.446841388940811,59.9816741943359,39.1128273010254,18.0943431854248,35.0815238952637,0.0539503879845142,0.34882789850235,73.1329803466797,7.42565584182739,0.110603630542755,2.0,8.30125427246094,6.74674415588379,-5.65915632247925,314.517761230469,0.192207485437393,146.824462890625,4.32430791854858,0.415191620588303,0.889396369457245,-16.0030174255371,-0.0452534854412079
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InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,312.58984375,0.593522369861603,171.070129394531,16.2282886505127,20.7615165710449,34.325252532959,0.0415764786303043,0.293639183044434,141.950042724609,13.118483543396,0.035736508667469,2.0,2.89720988273621,8.57371425628662,-7.01371049880981,437.881256103516,0.163795292377472,141.519714355469,2.62340474128723,0.311642229557037,0.964263498783112,-15.444974899292,-0.0340115614235401
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,480.47314453125,1.95981729030609,-86.9775238037109,401.404052734375,77.0934448242188,156.174880981445,0.0391373485326767,0.0916309207677841,503.499267578125,27.8825531005859,0.383046984672546,8.0,3.4341607093811,42.978458404541,-120.680923461914,646.519775390625,0.0510170608758926,567.45068359375,0.399525076150894,0.5414999127388,0.616953015327454,-115.161926269531,-0.109895318746567
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,303.905487060547,1.27660620212555,35.5366973876953,265.942810058594,38.4318962097168,94.6136627197266,0.0533580705523491,0.144395083189011,173.91731262207,18.3141040802002,0.464712113142014,8.0,3.91482186317444,17.4746551513672,-36.6703147888184,306.331481933594,0.120889738202095,268.368804931641,1.11773490905762,0.468951344490051,0.535287857055664,-64.0782165527344,-0.111971154808998
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,505.504150390625,0.889480352401733,95.4634628295898,86.4197616577148,44.261100769043,75.2382583618164,0.0360813550651073,0.230252236127853,462.811706542969,19.0188980102539,0.0943916216492653,3.0,3.52783942222595,30.2441997528076,-38.6397972106934,829.125061035156,0.188046604394913,410.040679931641,2.22950720787048,0.447865217924118,0.905608355998993,-42.204158782959,-0.0460973121225834
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,434.239898681641,0.892344057559967,275.691375732422,1.23700213432312,44.271068572998,36.7947807312012,0.0358725972473621,0.22601293027401,257.412384033203,25.6889324188232,0.00208675139583647,3.0,0.279578477144241,12.605562210083,-9.20595741271973,591.551391601562,0.0705091059207916,158.548522949219,0.993402481079102,0.267462223768234,0.997913241386414,-15.5299215316772,-0.0261980853974819
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,173.941635131836,0.269885241985321,145.785110473633,28.1565246582031,7.95396518707275,17.6047878265381,0.0434228368103504,1.0,35.1532859802246,6.12603521347046,0.139321029186249,1.0,28.1565246582031,1.77354788780212,-1.78434717655182,173.941635131836,0.389146417379379,28.1565246582031,10.40793800354,0.139321029186249,0.860678970813751,-8.82911109924316,-0.0436872430145741
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,198.728744506836,0.155563816428185,72.3213577270508,0.0,10.7939653396606,21.3440628051758,0.0240989364683628,0.547146081924438,64.6138916015625,5.88603496551514,0.0,0.0,42.6473045349121,2.54758286476135,-4.39214277267456,325.136108398438,0.3219895362854,126.407379150391,7.53620624542236,0.388782948255539,1.0,-13.5086269378662,-0.041547603905201
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,179.460632324219,0.29373899102211,53.789794921875,51.9454498291016,11.595965385437,40.5942802429199,0.0453395955264568,0.601967394351959,54.7590866088867,6.84403514862061,0.170239567756653,1.0,31.2694664001465,4.22135257720947,-8.16524028778076,253.186019897461,0.286625176668167,125.670837402344,16.1800842285156,0.41185799241066,0.829760432243347,-26.759744644165,-0.0876990631222725
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,271.244842529297,0.334594696760178,201.905120849609,0.0,18.4699306488037,16.5580654144287,0.0263627637177706,0.387785345315933,92.3818054199219,12.55006980896,0.0,1.0,1.30201923847198,3.05802392959595,-2.58139753341675,340.584564208984,0.107013434171677,69.3397216796875,2.22294759750366,0.2035903185606,1.0,-7.57931470870972,-0.0222538411617279
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,309.117797851562,0.636923611164093,244.652053833008,15.1385498046875,28.3915157318115,17.4640827178955,0.0343844257295132,0.326152205467224,115.481315612793,25.3984832763672,0.0405225269496441,3.0,2.18055653572083,4.79885101318359,-1.72544276714325,358.444976806641,0.157511442899704,64.4657440185547,0.0,0.172560453414917,0.959477484226227,-4.6186261177063,-0.0123630343005061
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,345.987548828125,0.881733357906342,67.6961822509766,92.6216812133789,45.841480255127,57.7075233459473,0.0353931002318859,0.226218432188034,215.992736816406,21.8785190582275,0.14836585521698,3.0,1.69436287879944,13.7935476303101,-22.2320442199707,531.6572265625,0.182699471712112,278.291381835938,0.344739109277725,0.445780485868454,0.85163414478302,-35.6123580932617,-0.0570455826818943
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,172.385375976562,0.117590703070164,20.877420425415,0.0,7.70037889480591,26.1232776641846,0.0275636222213507,0.631549954414368,55.83447265625,3.69962096214294,0.0,0.0,52.8239517211914,2.89161396026611,-5.56954145431519,323.893341064453,0.369666755199432,151.507949829102,10.6474771499634,0.467771142721176,1.0,-17.1956043243408,-0.0530903302133083
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,182.808685302734,0.131732448935509,60.5236320495605,0.0,9.03396511077881,21.5964756011963,0.0203579589724541,0.790209472179413,55.7737846374512,5.88603496551514,0.0,0.0,60.348316192627,1.89496338367462,-4.69398593902588,305.09375,0.226532354950905,122.285057067871,5.99859714508057,0.400811403989792,1.0,-15.3853893280029,-0.0504284016788006
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,180.126754760742,0.112052418291569,49.5476608276367,0.0,9.9039649963379,20.0423049926758,0.0179837234318256,0.74269026517868,55.9664306640625,6.75603485107422,0.0,0.0,63.0193099975586,1.7361147403717,-4.49114608764648,310.705841064453,0.234540984034538,130.579086303711,6.11727333068848,0.420265972614288,1.0,-14.4546566009521,-0.0465219989418983
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,346.841613769531,2.1690936088562,145.932769775391,272.376525878906,39.2542724609375,111.953010559082,0.0717310532927513,0.110938206315041,189.982650756836,29.5777263641357,0.497263878583908,12.0,2.60650014877319,21.5215091705322,-39.8008079528809,275.373962402344,0.0621478781104088,200.908843994141,0.234536036849022,0.366789013147354,0.502736151218414,-72.6622924804688,-0.132655844092369
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,262.39208984375,0.406844437122345,140.235366821289,39.2895431518555,19.4211368560791,33.2813873291016,0.0452073104679585,0.50722873210907,100.90258026123,9.17886257171631,0.102170489728451,1.0,19.928783416748,6.68515825271606,-6.11316108703613,345.259307861328,0.208133935928345,122.15673828125,6.58421897888184,0.317662477493286,0.897829532623291,-15.8969688415527,-0.0413392707705498
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,184.479629516602,0.214827984571457,41.599235534668,0.0,13.64075756073,31.8412666320801,0.025795491412282,0.449470728635788,60.3912506103516,7.39924192428589,0.0,0.0,30.8166656494141,2.76436305046082,-7.65919399261475,327.360015869141,0.199925646185875,142.880386352539,2.89848756790161,0.436462551355362,1.0,-23.3968544006348,-0.0714713260531425
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,302.250762939453,0.81161642074585,157.423553466797,56.425048828125,32.1235160827637,45.597110748291,0.0562754459679127,0.258128225803375,135.129653930664,13.7144842147827,0.126208513975143,2.0,3.6020872592926,11.2482633590698,-9.13720035552979,390.652923583984,0.103372484445572,144.827209472656,3.1192102432251,0.323941737413406,0.873791456222534,-20.4375991821289,-0.0457137227058411
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,202.599090576172,0.33086970448494,46.5492248535156,47.3318748474121,17.1227588653564,37.8697624206543,0.0483360588550568,0.507710754871368,72.6619491577148,7.51724195480347,0.131972715258598,1.0,24.0308990478516,6.2174220085144,-7.36452865600586,311.317077636719,0.255588263273239,156.049865722656,11.4459781646729,0.435104757547379,0.86802726984024,-20.5340881347656,-0.0572540014982224
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,132.778854370117,0.361995875835419,-243.598510742188,0.0,40.3743438720703,66.0345687866211,0.0142623083665967,0.124163895845413,67.6051788330078,12.105655670166,0.0,0.0,6.56985950469971,3.69736170768738,-29.9245491027832,509.156219482422,0.163230746984482,376.377349853516,0.0,0.739217817783356,1.0,-58.7728233337402,-0.115431807935238
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%2C2-3H3,483.432006835938,1.20710372924805,342.88525390625,79.2533340454102,59.7962036132812,47.7147254943848,0.0330761969089508,0.189779549837112,301.651306152344,34.4417953491211,0.127012863755226,3.0,0.643160045146942,12.8782014846802,-16.8947734832764,544.725402832031,0.166522175073624,140.546752929688,0.345635235309601,0.225242853164673,0.872987151145935,-27.0758800506592,-0.0433923080563545
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,242.731491088867,0.639172434806824,105.769760131836,70.5181579589844,24.8899307250977,41.4860191345215,0.0413937643170357,0.344647526741028,92.1635055541992,15.8520698547363,0.185724049806595,2.0,12.4947118759155,5.96761226654053,-9.784348487854,309.175048828125,0.219496220350266,136.961730957031,4.96738719940186,0.360716819763184,0.814275979995728,-25.7690887451172,-0.0678681805729866
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,779.711181640625,1.8971951007843,680.348388671875,49.8337173461914,83.0844421386719,36.4480972290039,0.0247909836471081,0.132349222898483,685.423767089844,69.9395599365234,0.056688878685236,4.0,0.719908714294434,19.1577529907227,-12.8828182220459,829.240234375,0.212210521101952,99.36279296875,0.561135411262512,0.113031208515167,0.943311095237732,-14.6549873352051,-0.0166709385812283
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,296.094268798828,0.663434684276581,188.068542480469,53.6195411682129,25.0191020965576,31.2176036834717,0.0313056372106075,0.343967795372009,119.657600402832,18.178897857666,0.132682234048843,2.0,3.75179624557495,5.11261606216431,-7.50304126739502,350.500427246094,0.289350479841232,108.02571105957,1.02826404571533,0.267310976982117,0.867317736148834,-18.566370010376,-0.0459427200257778
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,128.72819519043,0.362460047006607,-187.900360107422,0.0,38.8611373901367,49.1458778381348,0.0104197226464748,0.130952432751656,57.3299713134766,12.778862953186,0.0,0.0,6.11284399032593,2.06667518615723,-19.8207740783691,445.356750488281,0.19543331861496,316.628570556641,0.0,0.710954904556274,1.0,-44.5053863525391,-0.0999319851398468
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,131.338104248047,0.271152257919312,-318.581817626953,1.32084333896637,39.0407562255859,74.6416320800781,0.0149213541299105,0.13970097899437,76.3413314819336,9.9192419052124,0.0022723872680217,0.0,8.45933437347412,5.04134225845337,-38.3447074890137,579.937194824219,0.191200703382492,449.919921875,0.252546161413193,0.77404510974884,0.997727632522583,-65.9684753417969,-0.113492585718632
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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%2C1-4H3,473.713012695312,1.14934861660004,258.151672363281,64.7522659301758,50.0242385864258,57.6538352966309,0.038248036056757,0.204955026507378,326.518218994141,35.6897621154785,0.0939426645636559,3.0,2.27054882049561,18.1716079711914,-21.5677032470703,624.522094726562,0.182491928339005,215.561340332031,5.00848245620728,0.312736630439758,0.906057357788086,-31.2904472351074,-0.0453962162137032
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,356.471801757812,1.21289050579071,158.443923950195,70.332405090332,32.0447578430176,60.464599609375,0.050292681902647,0.14729805290699,197.663513183594,18.6752414703369,0.126839399337769,6.0,0.906701743602753,15.4634857177734,-18.064115524292,484.167297363281,0.0990271121263504,198.027893066406,0.149484917521477,0.357128947973251,0.873160600662231,-32.5773239135742,-0.0587508417665958
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,200.071807861328,0.268497496843338,43.3946228027344,0.0,19.4143447875977,22.0380363464355,0.0333030298352242,0.20497927069664,71.3754119873047,8.74565601348877,0.0,0.0,4.93143606185913,4.23847103118896,-3.62357592582703,356.748992919922,0.130218967795372,156.677185058594,1.80908608436584,0.439180463552475,1.0,-10.1572141647339,-0.0284716002643108
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,135.841491699219,0.147926777601242,28.0205020904541,0.0,6.46437883377075,20.7090682983398,0.0262841023504734,0.5,33.0994720458984,4.53562116622925,0.0,0.0,26.3144702911377,1.56052386760712,-3.48549890518188,243.662460327148,0.333176523447037,107.820983886719,3.37390065193176,0.442501395940781,1.0,-14.3046188354492,-0.0587067008018494
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,,26.821964263916,,,,,13.5580348968506,,3.0,,,,,,,,,,,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,229.343032836914,0.492467075586319,187.44384765625,34.1942710876465,11.0543441772461,24.147159576416,0.0540177188813686,0.465259522199631,62.2075157165527,7.42565584182739,0.126065447926521,2.0,8.76993560791016,3.97421026229858,-2.57551908493042,237.047958374023,0.241393774747849,41.8991928100586,5.82073593139648,0.15447148680687,0.87393456697464,-9.49527263641357,-0.0350066162645817
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,200.081878662109,0.485321700572968,56.8157043457031,41.4395713806152,19.607551574707,40.8883171081543,0.0548395365476608,0.363095372915268,68.6977310180664,6.75244903564453,0.120692603290081,2.0,7.74248600006104,6.46491718292236,-7.57400798797607,301.908508300781,0.149083182215691,143.266174316406,3.33430361747742,0.417262226343155,0.879307389259338,-22.0592708587646,-0.0642475485801697
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,284.929229736328,0.802127242088318,40.1228256225586,28.5643005371094,26.8407230377197,64.8124771118164,0.0451197363436222,0.238945618271828,150.937164306641,19.0332775115967,0.0539218038320541,3.0,3.0077657699585,12.6614933013916,-21.6719875335693,501.171325683594,0.0990718379616737,244.806411743164,0.149552434682846,0.462129384279251,0.946078181266785,-40.9109497070312,-0.0772289931774139
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,225.008712768555,0.705483794212341,93.1011581420898,107.769264221191,23.7499294281006,44.6296119689941,0.052952766418457,0.300135612487793,80.3092727661133,11.5920696258545,0.301945507526398,3.0,10.6758546829224,6.74561262130737,-9.18342304229736,249.147018432617,0.197282612323761,131.907562255859,4.64361047744751,0.369575649499893,0.698054492473602,-25.729907989502,-0.0720894783735275
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,329.006988525391,0.686746060848236,48.1785736083984,93.2520980834961,35.6503105163574,69.041618347168,0.0394219011068344,0.272582799196243,200.640106201172,16.787691116333,0.152913555502892,3.0,11.9314985275269,14.6609745025635,-27.4430465698242,516.583312988281,0.097555711865425,280.828430175781,3.16166353225708,0.460498720407486,0.847086429595947,-45.0007438659668,-0.0737916231155396
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,151.991302490234,0.296396017074585,-15.1389665603638,24.007682800293,11.3491716384888,44.5269355773926,0.0502697341144085,0.542313277721405,48.5037002563477,7.12882804870605,0.0752305239439011,1.0,13.0196857452393,5.11939811706543,-9.09010696411133,295.113891601562,0.240013495087624,167.130264282227,0.996349334716797,0.523719727993011,0.924769461154938,-28.4847793579102,-0.089259959757328
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,226.226150512695,0.685615122318268,103.144470214844,97.2162017822266,19.3295516967773,49.7028732299805,0.0654599741101265,0.258414387702942,79.0225677490234,8.61044883728027,0.27831095457077,4.0,8.54420375823975,7.9871621131897,-9.37444019317627,252.091644287109,0.230724766850471,123.081687927246,1.94460344314575,0.352358788251877,0.72168904542923,-26.8371887207031,-0.076829619705677
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%2C1-3H3,565.228881835938,1.2326979637146,389.390960693359,17.3995971679688,66.9990005493164,41.5196113586426,0.0382383055984974,0.212925404310226,418.872344970703,35.5990028381348,0.0234791208058596,1.0,2.24363327026367,20.9997100830078,-9.76909351348877,723.667175292969,0.0467898212373257,175.837905883789,0.273694694042206,0.2372767329216,0.976520895957947,-13.1824741363525,-0.0177885107696056
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,-304.742858886719,0.0,16.6000003814697,33.6416053771973,0.0,0.16666667163372,0.0,2.51999998092651,0.0,0.0,8.48928165435791,0.0,-10.2520389556885,304.742858886719,0.5,304.742858886719,0.0,1.0,1.0,-33.6416053771973,-0.110393412411213
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%29,243.382522583008,0.738242983818054,36.3968086242676,25.7414245605469,30.0783443450928,47.1584625244141,0.0482046045362949,0.20823435485363,109.611755371094,12.2816562652588,0.0571563951671124,3.0,0.441576570272446,9.77741527557373,-11.4612588882446,424.626800537109,0.104883171617985,206.985717773438,2.37359595298767,0.459592163562775,0.942843616008759,-25.4486389160156,-0.0565062910318375
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,309.846221923828,0.940569996833801,127.114860534668,97.2224731445312,34.8551025390625,62.5426216125488,0.0606952048838139,0.201304972171783,152.623306274414,12.6648979187012,0.197374954819679,4.0,4.4704065322876,14.7266397476196,-16.0804538726807,395.355102539062,0.0829052925109863,182.731353759766,1.29299449920654,0.370969712734222,0.802625060081482,-32.6455268859863,-0.0662748888134956
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,55.8829116821289,0.0652501136064529,-178.969955444336,22.0140552520752,9.83679294586182,34.8454856872559,0.0297142062336206,0.36738058924675,16.2471618652344,3.22320699691772,0.0757184252142906,0.0,24.3019962310791,2.51166152954102,-7.61916828155518,268.721710205078,0.710292398929596,234.852874755859,15.6364164352417,0.807787954807281,0.924281597137451,-26.2065029144287,-0.0901385545730591
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,188.597885131836,0.426415383815765,33.7192878723145,10.7365322113037,20.4935512542725,29.33278465271,0.0332440100610256,0.445908278226852,64.778938293457,10.8244485855103,0.0312584191560745,0.0,4.78750848770142,3.92199850082397,-6.15312337875366,332.739959716797,0.201315388083458,154.878601074219,0.60778534412384,0.450914710760117,0.968741595745087,-17.914249420166,-0.052155677229166
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,255.269912719727,0.626256465911865,168.585021972656,33.0334854125977,20.2231369018555,31.5754528045654,0.0539235919713974,0.413690388202667,87.290771484375,11.0948629379272,0.0966019108891487,1.0,5.13670444488525,6.3054518699646,-4.49192571640015,308.921325683594,0.148024991154671,86.6848831176758,3.83784985542297,0.253498077392578,0.903398096561432,-13.136022567749,-0.0384144969284534
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,226.756393432617,0.745558261871338,69.6233444213867,167.953186035156,21.4583435058594,63.5386657714844,0.0820640549063683,0.259614020586014,87.0493850708008,8.3836555480957,0.437504053115845,4.0,7.11995267868042,12.0938711166382,-12.2979516983032,215.936264038086,0.230241656303406,157.133041381836,6.97288036346436,0.409318506717682,0.562495946884155,-32.0351409912109,-0.0834488645195961
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,286.717376708984,0.380913108587265,225.68815612793,0.0,21.5635166168213,15.9994735717773,0.0251465402543545,0.346630871295929,99.7050018310547,14.7364835739136,0.0,1.0,2.14391565322876,3.04091358184814,-2.52284932136536,347.746612548828,0.104547642171383,61.0292320251465,1.50795078277588,0.175499141216278,1.0,-7.25484943389893,-0.0208624582737684
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,203.961395263672,0.614414393901825,158.309768676758,45.6516189575195,13.978343963623,29.2668991088867,0.0484885014593601,0.5,50.9114151000977,12.5776557922363,0.182889580726624,2.0,11.4912214279175,3.02115654945374,-4.28424263000488,203.961395263672,0.093886747956276,45.6516189575195,0.283450722694397,0.182889580726624,0.817110419273376,-17.163537979126,-0.0687605962157249
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,531.900573730469,1.21640205383301,218.813095092773,192.329788208008,50.359447479248,82.1505661010742,0.0361894033849239,0.186586499214172,449.449615478516,27.8825531005859,0.227612435817719,3.0,6.48811483383179,25.8394069671631,-43.5768356323242,652.658264160156,0.152121692895889,313.087463378906,2.18151426315308,0.370522975921631,0.772387564182281,-51.5709533691406,-0.0610315762460232
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,226.18034362793,0.543010950088501,-20.5275592803955,37.6991119384766,34.3479309082031,51.3995475769043,0.0434709340333939,0.264956295490265,106.958023071289,10.4520702362061,0.0797209739685059,2.0,4.99430847167969,9.72111320495605,-14.5851278305054,435.189117431641,0.10936301201582,246.707901000977,2.45804333686829,0.521704435348511,0.920279026031494,-30.8426532745361,-0.06522186845541
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,483.432006835938,1.20710372924805,342.88525390625,79.2533340454102,59.7962036132812,47.7147254943848,0.0330761969089508,0.189779549837112,301.651306152344,34.4417953491211,0.127012863755226,3.0,0.643160045146942,12.8782014846802,-16.8947734832764,544.725402832031,0.166522175073624,140.546752929688,0.345635235309601,0.225242853164673,0.872987151145935,-27.0758800506592,-0.0433923080563545
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,290.528869628906,0.47077339887619,42.8707313537598,0.0,48.055103302002,29.3926792144775,0.0335715487599373,0.0701382607221603,156.358856201172,15.3048982620239,0.0,0.0,0.974943101406097,9.72383880615234,-6.09491920471191,538.18701171875,0.0722237750887871,247.658126831055,0.934676587581635,0.460171163082123,1.0,-11.3249101638794,-0.0210427045822144
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,25.8515777587891,0.0347111262381077,-185.497497558594,0.56607574224472,10.7067928314209,24.7733993530273,0.010512113571167,0.406662255525589,6.13201093673706,4.09320688247681,0.00238648476079106,0.0,26.8186893463135,0.591455161571503,-5.28481149673462,236.634582519531,0.706184029579163,211.349075317383,0.399753630161285,0.891013860702515,0.997613489627838,-22.2799205780029,-0.093928575515747
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,266.654479980469,0.855942964553833,42.8246459960938,159.161376953125,33.1823425292969,70.452880859375,0.0513700172305107,0.22842188179493,130.789855957031,10.6616563796997,0.324498385190964,2.0,8.20955753326416,12.3583364486694,-22.197696685791,331.322967529297,0.138346612453461,223.829849243164,3.87766671180725,0.456344544887543,0.675501644611359,-45.2566871643066,-0.0922693833708763
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,339.204071044922,1.01958978176117,188.421890258789,63.4405364990234,34.8618965148926,51.6100234985352,0.0545838922262192,0.212946712970734,166.205337524414,17.7181053161621,0.129474118351936,5.0,4.50315141677856,13.1048564910889,-12.1833457946777,426.545715332031,0.127654105424881,150.782180786133,4.84875679016113,0.307727366685867,0.870525896549225,-24.8646678924561,-0.0507456436753273
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%2C1-4H3,450.298614501953,0.859989702701569,234.454803466797,41.5868339538574,47.2226524353027,40.5716934204102,0.0355709753930569,0.235096111893654,299.963012695312,26.9173469543457,0.0624293424189091,3.0,7.04186248779297,15.7844686508179,-11.2420568466187,624.555603027344,0.147186368703842,215.843811035156,3.01837110519409,0.324020504951477,0.93757063150406,-16.8763561248779,-0.0253344550728798
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%29,316.435089111328,0.818694651126862,211.254623413086,67.5305404663086,28.9723091125488,35.1003303527832,0.0378677658736706,0.319197446107864,133.413955688477,17.4476909637451,0.160170897841454,2.0,9.68125534057617,6.73136186599731,-8.06748294830322,354.085021972656,0.200870364904404,105.180465698242,2.47512078285217,0.249470084905624,0.839829087257385,-19.1346893310547,-0.0453842133283615
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%29,359.740631103516,0.51252555847168,104.459411621094,59.0218048095703,25.0699291229248,58.3624382019043,0.0572266466915607,0.425906836986542,221.248352050781,10.9320697784424,0.0959670022130013,1.0,9.58218097686768,21.6460876464844,-14.2480888366699,556.000061035156,0.242122560739517,255.281219482422,8.84316349029541,0.415076673030853,0.90403300523758,-23.1668014526367,-0.0376682542264462
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,243.274765014648,0.643892228603363,169.978927612305,85.809326171875,16.7099304199219,36.3955345153809,0.0572035275399685,0.338021546602249,77.0136337280273,11.8900699615479,0.271059036254883,3.0,15.4312305450439,5.73276233673096,-5.78899335861206,230.761276245117,0.241918325424194,73.2958374023438,6.00271606445312,0.231530770659447,0.728940963745117,-18.2865791320801,-0.0577646195888519
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,220.130874633789,0.710875153541565,-38.5045280456543,109.601119995117,27.0223445892334,64.5215072631836,0.0575936324894428,0.185972943902016,105.391235351562,13.8336563110352,0.228924065828323,2.0,1.58359313011169,13.2014484405518,-17.6892719268799,369.165161132812,0.152077406644821,258.635406494141,1.28652727603912,0.540212213993073,0.771075963973999,-36.9476165771484,-0.0771725550293922
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,204.41796875,0.34376448392868,58.6233940124512,21.2941074371338,17.8407573699951,34.1717338562012,0.0468066595494747,0.51353257894516,71.5897369384766,6.31924200057983,0.0608033835887909,1.0,10.9352178573608,5.74078178405762,-6.22658777236938,328.918426513672,0.210716232657433,145.794570922852,6.30231332778931,0.416303128004074,0.939196586608887,-17.7794532775879,-0.050767607986927
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,240.421432495117,0.483418703079224,22.1334209442139,63.0716133117676,39.7447242736816,46.8177795410156,0.0389411970973015,0.311814188957214,110.283584594727,21.7952766418457,0.137497961521149,6.0,10.887020111084,8.19378757476807,-13.2819709777832,395.637847900391,0.210690677165985,218.288024902344,4.43275213241577,0.475874245166779,0.862502038478851,-28.9550838470459,-0.0631229281425476
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%29,396.328887939453,0.97909665107727,156.272064208984,110.687683105469,41.3058967590332,59.4527854919434,0.041735615581274,0.221474170684814,252.218048095703,19.3361053466797,0.173931747674942,5.0,5.35492563247681,16.9023723602295,-20.9325313568115,525.698059082031,0.139373287558556,240.056838989258,2.93214464187622,0.377219080924988,0.826068222522736,-32.8928375244141,-0.0516869463026524
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,245.347549438477,0.618759393692017,105.462890625,57.2563285827637,23.7499294281006,38.5647773742676,0.047523844987154,0.357497870922089,94.5157852172852,11.5920696258545,0.148628085851669,3.0,11.9119262695312,7.05272197723389,-7.80367231369019,327.975891113281,0.225571036338806,139.884658813477,5.39928102493286,0.363117784261703,0.851371884346008,-20.2570610046387,-0.0525840260088444
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,134.400207519531,0.211142137646675,-30.5254821777344,0.0,15.4007577896118,33.7167510986328,0.0252279248088598,0.359306991100311,40.2294654846191,7.39924192428589,0.0,0.0,26.5131645202637,2.26032114028931,-7.83197593688965,299.325897216797,0.142974570393562,164.925689697266,0.346219509840012,0.550990402698517,1.0,-26.1653804779053,-0.0874143466353416
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,162.901062011719,0.245114952325821,-4.87256908416748,0.0,16.5979652404785,26.1125793457031,0.0316893942654133,0.254671931266785,53.8672637939453,6.72203493118286,0.0,0.0,11.4956359863281,3.46510076522827,-5.16966867446899,330.674713134766,0.254047274589539,167.773635864258,1.67778337001801,0.507367610931396,1.0,-15.6336994171143,-0.0472781807184219
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,129.886459350586,0.254171311855316,-129.255584716797,68.1937942504883,19.9023780822754,53.6385612487793,0.0427938438951969,0.46854367852211,50.5295372009277,4.53962087631226,0.175292521715164,0.0,13.1701259613037,6.4765567779541,-14.3903732299805,320.834716796875,0.286295801401138,259.142059326172,11.4762105941772,0.666126132011414,0.824707448482513,-36.990535736084,-0.0950843840837479
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,11.1328229904175,0.0174842234700918,-247.399307250977,11.1328229904175,12.2399997711182,29.730297088623,0.00874211173504591,0.25,3.00213217735291,1.67999994754791,0.041283905506134,0.0,16.0765762329102,0.635719239711761,-7.38149976730347,258.532135009766,0.5,258.532135009766,2.35864877700806,0.958716094493866,0.958716094493866,-27.3728561401367,-0.101506911218166
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,265.709136962891,0.375367969274521,177.534942626953,63.9107513427734,14.5099296569824,27.1382369995117,0.0376673489809036,0.780284762382507,94.030029296875,10.9320697784424,0.180598378181458,1.0,23.3549251556396,4.71721076965332,-4.886559009552,289.972564697266,0.421008199453354,88.174186706543,14.3056344985962,0.249161750078201,0.819401621818542,-13.8083896636963,-0.0390196107327938
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%29,470.594543457031,0.883367240428925,199.699310302734,51.1987571716309,56.807788848877,37.7216415405273,0.0196145195513964,0.237873703241348,348.941040039062,33.7542114257812,0.0690485015511513,2.0,5.79886341094971,10.7842025756836,-17.1860103607178,690.291015625,0.190481677651405,270.895233154297,0.179711759090424,0.365339130163193,0.930951476097107,-23.177677154541,-0.0312582552433014
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,234.251159667969,0.41878205537796,143.659881591797,138.173080444336,9.55117225646973,48.4563255310059,0.0698486790060997,0.542436063289642,76.0947113037109,7.24682807922363,0.425354152917862,2.0,18.6456928253174,7.37061405181885,-8.37005710601807,186.669342041016,0.454169511795044,90.5912704467773,21.6102066040039,0.278877586126328,0.574645817279816,-25.7665138244629,-0.0793200433254242
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,192.753173828125,0.684279382228851,114.498062133789,67.6816864013672,11.9207582473755,44.9479331970215,0.0925912335515022,0.288775503635406,52.2377052307129,7.21924209594727,0.249740287661552,4.0,11.3033313751221,6.80040836334229,-5.3808536529541,203.326599121094,0.196890890598297,78.2551116943359,7.81399965286255,0.288755416870117,0.750259697437286,-19.8549423217773,-0.0732632279396057
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,341.620300292969,0.583855032920837,80.9936218261719,27.6924266815186,38.0974807739258,42.8306617736816,0.0215413477271795,0.259790331125259,205.739776611328,24.6425189971924,0.0459818467497826,2.0,6.45892000198364,7.81307649612427,-17.981559753418,574.554504394531,0.25451523065567,260.626678466797,0.720374405384064,0.432757139205933,0.95401817560196,-29.8574523925781,-0.0495767593383789
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,371.822143554688,1.15312385559082,122.160652160645,130.064315795898,46.6262741088867,65.8301391601562,0.0429532080888748,0.171673163771629,231.081390380859,25.9757251739502,0.209280341863632,5.0,2.81120753288269,16.5903301239014,-24.3220252990723,491.419342041016,0.139542371034622,249.661499023438,1.18048477172852,0.401718527078629,0.79071968793869,-39.1354217529297,-0.0629709586501122
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,435.269439697266,1.10200691223145,307.68896484375,15.8748607635498,47.5914459228516,31.9138603210449,0.0391115844249725,0.254213362932205,244.991348266602,29.2665538787842,0.0282044298946857,3.0,0.0,12.390549659729,-5.57216262817383,546.975036621094,0.0930694490671158,127.580467224121,0.0,0.226668730378151,0.971795558929443,-9.8999090194702,-0.017588896676898
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,232.603881835938,0.340443581342697,97.3856735229492,27.1256885528564,17.8407573699951,35.5204429626465,0.0402441471815109,0.489779651165009,85.5568466186523,8.29924201965332,0.0737467631697655,1.0,13.2856111526489,5.4447546005249,-7.62044906616211,340.696411132812,0.155686259269714,135.218200683594,3.58530688285828,0.367618501186371,0.926253259181976,-20.7177581787109,-0.0563254877924919
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%29,360.453216552734,0.801192998886108,101.001586914062,89.5288238525391,26.2671375274658,57.7333374023438,0.0399314127862453,0.243494555354118,223.446701049805,16.0148620605469,0.144423484802246,4.0,8.32827281951904,15.3449239730835,-20.4442520141602,530.376037597656,0.160020217299461,259.451629638672,4.57010793685913,0.418534606695175,0.855576515197754,-32.9796600341797,-0.0532011650502682
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,174.772399902344,0.408687651157379,-32.8768005371094,57.2555274963379,21.1207580566406,51.0011367797852,0.0445000343024731,0.33808359503746,66.8367385864258,6.07924222946167,0.149718344211578,2.0,12.9246845245361,6.50796413421631,-12.9959716796875,325.166076660156,0.138910114765167,207.649200439453,2.27707529067993,0.542985022068024,0.850281655788422,-33.9833641052246,-0.0888636112213135
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%2C17H2,269.273498535156,0.729325950145721,-39.7271308898926,16.9508228302002,40.394100189209,58.4851531982422,0.030896233394742,0.170457869768143,155.713897705078,23.4058971405029,0.0293127819895744,1.0,0.0,10.3317308425903,-23.4887199401855,561.323303222656,0.266108602285385,309.000640869141,4.51075983047485,0.534349739551544,0.970687210559845,-40.6186599731445,-0.0702411830425262
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%2C4-5H2,283.628845214844,0.385438501834869,80.687484741211,0.0,31.1587238311768,34.3400459289551,0.0273353047668934,0.1916214376688,138.005340576172,13.2812767028809,0.0,0.0,15.700252532959,6.47164869308472,-10.2371940612793,486.570190429688,0.196880087256432,202.941360473633,1.92559170722961,0.417085468769073,1.0,-21.0395011901855,-0.0432404242455959
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