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

SMILES,RPSA,PNSA-1,RNCS,PNSA-2,RPCG,FNSA-1,PNSA-3,RPCS,RHSA,FNSA-2,PPSA-1,FNSA-3,TPSA,FPSA-1,PPSA-3,WNSA-1,DPSA-1,WNSA-2,FPSA-2,WNSA-3,WPSA-1,DPSA-3,FPSA-3,THSA,WPSA-2,nHBAcc,apol,WPSA-3,bpol,RNCG
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,171.567352294922,24.2228965759277,-59.5369720458984,0.187073335051537,0.483124136924744,-15.74107837677,3.2416455745697,1.0,-0.167652815580368,183.553283691406,-0.0443260036408901,0.0,0.516875863075256,10.4660749435425,60.9271049499512,11.9859285354614,-21.1428070068359,0.179365277290344,-5.58998155593872,65.1835556030273,26.2071533203125,0.0294718872755766,355.120635986328,22.619873046875,0.0,12.5539646148682,3.71671915054321,5.88603496551514,0.377663969993591
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,193.227020263672,21.4370918273926,-86.8399276733398,0.173232227563858,0.665242314338684,-28.7022666931152,0.0,1.0,-0.298972636461258,97.2340927124023,-0.0988162085413933,0.0,0.334757685661316,4.93859386444092,56.1249389648438,-95.992935180664,-25.2236232757568,0.150446519255638,-8.33689212799072,28.2427234649658,33.6408615112305,0.0170025993138552,290.461120605469,12.6928215026855,0.0,16.8939647674561,1.43446946144104,8.46603488922119,0.3819200694561
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%29,0.153299033641815,170.469039916992,6.89330720901489,-225.472915649414,0.143205851316452,0.336348086595535,-21.966121673584,5.55351591110229,0.846700966358185,-0.444874852895737,336.354217529297,-0.0433407947421074,77.6955108642578,0.663651883602142,25.2741622924805,86.3976745605469,165.885192871094,-114.274925231934,0.877787172794342,-11.1329412460327,170.472137451172,47.2402839660645,0.0498678050935268,429.127746582031,225.477035522461,5.0,32.1947212219238,12.809534072876,17.3052768707275,0.210286468267441
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InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,462.458526611328,8.69408702850342,-300.790924072266,0.202244848012924,0.733700811862946,-30.7985343933105,1.36747050285339,1.0,-0.477211534976959,167.850875854492,-0.0488625653088093,0.0,0.266299188137054,8.52413368225098,291.491943359375,-294.607635498047,-189.591339111328,0.173205524682999,-19.4126052856445,105.797988891602,39.3226661682129,0.0135237295180559,630.309387207031,68.8128128051758,0.0,21.7287578582764,5.37284183502197,9.0712423324585,0.194819450378418
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.30299112200737,139.757278442383,9.4590129852295,-153.739166259766,0.199549213051796,0.374725967645645,-30.3011341094971,4.86029577255249,0.697008848190308,-0.412215083837509,233.20133972168,-0.0812453031539917,113.003150939941,0.625274002552032,25.240629196167,52.1236839294434,93.4440536499023,-57.3383483886719,0.687828958034515,-11.3010692596436,86.9744491577148,55.5417633056641,0.0676767528057098,259.955474853516,95.6757278442383,4.0,19.3295516967773,9.41371059417725,8.31244945526123,0.312163054943085
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0939053297042847,159.056579589844,5.73680257797241,-174.608688354492,0.113046564161777,0.337637603282928,-18.290412902832,3.37860989570618,0.906094670295715,-0.370650857686996,312.030120849609,-0.0388259999454021,44.2375526428223,0.662362396717072,24.297550201416,74.9294357299805,152.973541259766,-82.2558288574219,0.727126359939575,-8.61637020111084,146.993240356445,42.587963104248,0.0515776611864567,426.849151611328,161.365829467773,2.0,34.4151000976562,11.446252822876,13.9848976135254,0.275504916906357
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,,,,,,,,,,,,,,,,,1.0,13.0711717605591,,7.24682807922363,
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%29,0.249128863215446,210.009384155273,3.85536623001099,-364.701293945312,0.140928372740746,0.341224431991577,-42.1893539428711,0.345696538686752,0.750871121883392,-0.592568695545197,405.448883056641,-0.0685494989156723,153.328414916992,0.658775568008423,27.4993667602539,129.252014160156,195.439483642578,-224.458435058594,1.14402651786804,-25.9657859802246,249.536865234375,69.688720703125,0.0446811243891716,462.129852294922,433.344512939453,6.0,39.0143089294434,16.9247131347656,19.3636913299561,0.198499113321304
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%29,0.169614017009735,241.208648681641,4.42527198791504,-429.156829833984,0.155233219265938,0.387755513191223,-46.663948059082,0.673698782920837,0.830385982990265,-0.689892053604126,380.855072021484,-0.075014740228653,105.510726928711,0.612244486808777,27.7982959747314,150.047149658203,139.646438598633,-266.962890625,1.08930134773254,-29.0279502868652,236.916137695312,74.4622421264648,0.0446872152388096,516.552978515625,421.519622802734,4.0,43.046272277832,17.2923126220703,22.795726776123,0.185648679733276
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%2C1-4H3,0.0440050289034843,382.115814208984,0.744432389736176,-792.278869628906,0.141805157065392,0.376943320035934,-27.4983901977539,0.267574846744537,0.955994963645935,-0.781554281711578,631.606323242188,-0.0271261613816023,44.6088714599609,0.623056650161743,21.2962093353271,387.359252929688,249.490539550781,-803.150634765625,1.29184567928314,-27.8757266998291,640.273315429688,48.7946014404297,0.0210079345852137,969.11328125,1327.54260253906,4.0,70.7861328125,21.5884380340576,47.289867401123,0.150228843092918
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.101887002587318,68.9289855957031,23.5781898498535,-29.0111484527588,0.210752800107002,0.249850869178772,-12.1414794921875,6.21948623657227,0.898113012313843,-0.105158373713493,206.951538085938,-0.0440099202096462,28.1086387634277,0.750149130821228,11.107048034668,19.0161647796631,138.022537231445,-8.00361061096191,0.315726190805435,-3.34959769248962,57.0938949584961,23.2485275268555,0.0402603559195995,247.771881103516,24.0299396514893,1.0,11.8427581787109,3.06421804428101,8.47524166107178,0.838823616504669
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,0.0,638.847900390625,6.9909234046936,-477.423675537109,0.0842571407556534,0.700669646263123,-28.3071060180664,0.803358376026154,1.0,-0.523624300956726,272.919708251953,-0.0310464035719633,0.0,0.299330353736877,16.997673034668,582.480834960938,-365.928192138672,-435.299438476562,0.223695486783981,-25.8095016479492,248.83935546875,45.3047790527344,0.0186425484716892,911.767639160156,185.96257019043,0.0,43.2015151977539,15.4979276657104,13.118483543396,0.0818469971418381
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.109606929123402,75.1967010498047,17.5788917541504,-30.8673553466797,0.203332528471947,0.301555812358856,-9.51079845428467,5.73062038421631,0.890393078327179,-0.123785085976124,174.165771484375,-0.0381404533982277,27.3318557739258,0.698444187641144,11.0377054214478,18.7512359619141,98.9690704345703,-7.69716024398804,0.286703050136566,-2.37163615226746,43.4304084777832,20.5485038757324,0.0442636981606483,222.030624389648,17.8276672363281,1.0,13.2339649200439,2.75238943099976,6.78603506088257,0.643164932727814
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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%2C1H3,0.0104175945743918,223.813888549805,1.05864751338959,-320.889434814453,0.0527256280183792,0.338490873575211,-20.864616394043,0.318364769220352,0.989582419395447,-0.485305637121201,437.397094726562,-0.0315551534295082,6.88822841644287,0.661509096622467,22.7197227478027,147.988204956055,213.583206176758,-212.17561340332,0.948427617549896,-13.7959136962891,289.211761474609,43.5843391418457,0.0343607775866985,654.32275390625,414.652557373047,1.0,50.4314460754395,15.0225305557251,28.3665542602539,0.239826425909996
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InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.117685616016388,119.830833435059,8.54535961151123,-111.64323425293,0.170934543013573,0.282318741083145,-19.1823348999023,0.99987292289734,0.882314383983612,-0.26302894949913,304.621459960938,-0.0451931469142437,49.9519271850586,0.717681288719177,15.7695827484131,50.8624725341797,184.790618896484,-47.3872261047363,0.668644785881042,-8.14198589324951,129.297271728516,34.9519195556641,0.0371527820825577,374.500366210938,120.462867736816,0.0,27.2055168151855,6.69343566894531,16.9504833221436,0.338667839765549
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%2C17H2,0.139466643333435,279.949890136719,4.0234203338623,-368.212585449219,0.148967191576958,0.565478384494781,-37.6490745544434,1.26021587848663,0.860533356666565,-0.74376255273819,215.117477416992,-0.0760483890771866,69.0453796386719,0.434521615505219,17.3517246246338,138.594055175781,-64.8324127197266,-182.290023803711,0.571517765522003,-18.6388282775879,106.49764251709,55.0008010864258,0.0350492186844349,426.02197265625,140.074249267578,3.0,38.1115493774414,8.59027290344238,11.4884490966797,0.228440493345261
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.22159107029438,115.430625915527,15.9924993515015,-78.2603073120117,0.278585582971573,0.437513679265976,-22.9512004852295,9.90991687774658,0.778408944606781,-0.296627998352051,148.402557373047,-0.0869913399219513,58.463077545166,0.562486350536346,20.6088771820068,30.4544277191162,32.9719314575195,-20.6476669311523,0.381357669830322,-6.05528831481934,39.1535186767578,43.5600776672363,0.0781132876873016,205.370101928711,26.545524597168,2.0,9.52717208862305,5.43730545043945,5.99282789230347,0.418331414461136
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,148.8701171875,11.1560001373291,-77.4771347045898,0.24844266474247,0.470892876386642,-14.0607032775879,0.750065922737122,1.0,-0.245068863034248,167.274230957031,-0.044475581496954,0.0,0.52910715341568,8.29984474182129,47.0644454956055,18.4041118621826,-24.4939594268799,0.275365591049194,-4.44521188735962,52.8828048706055,22.3605480194092,0.0262533370405436,316.144348144531,27.5220317840576,0.0,19.6915512084961,2.62394881248474,8.90844917297363,0.243461221456528
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.224733680486679,74.6146240234375,2.43937420845032,-80.6786499023438,0.419031977653503,0.216424733400345,-19.000467300415,1.20035588741302,0.775266349315643,-0.234013840556145,270.145538330078,-0.0551121309399605,77.4792175292969,0.783575296401978,15.3640756607056,25.7241497039795,195.530914306641,-27.8147830963135,0.847257375717163,-6.55060434341431,93.1354217529297,34.3645439147949,0.0445645302534103,267.280944824219,100.704650878906,4.0,18.1191368103027,5.29692125320435,24.0248622894287,0.265187621116638
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.174453496932983,116.57536315918,6.1295747756958,-123.048812866211,0.316032499074936,0.306494414806366,-22.5002422332764,0.815456986427307,0.825546503067017,-0.323514133691788,263.775329589844,-0.0591565668582916,66.3535079956055,0.693505585193634,18.6644248962402,44.3395195007324,147.199951171875,-46.801700592041,0.732016086578369,-8.55798244476318,100.327125549316,41.164665222168,0.0490716211497784,313.997192382812,105.898307800293,4.0,25.6343097686768,7.09902667999268,21.3476905822754,0.25900411605835
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,70.1933898925781,4.65243339538574,-34.4339027404785,0.116024285554886,0.200823083519936,-5.31321573257446,1.61188435554504,1.0,-0.0985153019428253,279.335113525391,-0.0152010945603251,0.0,0.799176931381226,11.8165235519409,24.5345897674561,209.141708374023,-12.0356302261353,0.392042338848114,-1.85712027549744,97.6355743408203,17.1297397613525,0.0338070392608643,349.528503417969,47.8958778381348,0.0,22.0815162658691,4.13021183013916,13.118483543396,0.208656489849091
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%2918,0.0,485.162445068359,3.46251368522644,-874.567199707031,0.126115366816521,1.0,-72.8014831542969,0.0,1.0,-1.80262756347656,0.0,-0.150055900216103,0.0,0.0,0.0,235.382583618164,-485.162445068359,-424.30712890625,0.0,-35.3205451965332,0.0,72.8014831542969,0.0,485.162445068359,0.0,0.0,43.7599983215332,0.0,5.03999996185303,0.0877137333154678
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0889866128563881,271.127410888672,9.52267456054688,-387.773742675781,0.143894895911217,0.447231948375702,-31.9119930267334,0.923161268234253,0.91101336479187,-0.63964319229126,335.107055664062,-0.052639689296484,53.9467506408691,0.552768051624298,20.163330078125,164.366775512695,63.9796295166016,-235.081802368164,0.790583789348602,-19.3461494445801,203.153442382812,52.0753211975098,0.033259954303503,552.287719726562,290.555541992188,3.0,44.2943077087402,12.223705291748,17.0856914520264,0.200345665216446
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.177105739712715,407.318054199219,3.54033875465393,-916.583923339844,0.185181498527527,0.627176284790039,-60.3090362548828,3.17392110824585,0.822894275188446,-1.41132879257202,242.129425048828,-0.092862069606781,115.020874023438,0.372823715209961,24.1321125030518,264.531707763672,-165.18864440918,-595.273132324219,0.838961601257324,-39.167552947998,157.250335693359,84.441146850586,0.0371579118072987,534.426635742188,353.858917236328,4.0,46.8309288024902,15.6725397109985,25.929069519043,0.152720645070076
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,0.108563013374805,228.333877563477,0.518266439437866,-278.121215820312,0.193092212080956,0.478123635053635,-26.0750255584717,1.48775994777679,0.891436994075775,-0.582376658916473,249.228530883789,-0.0546002462506294,51.8456153869629,0.521876394748688,18.9072380065918,109.043678283691,20.8946590423584,-132.820236206055,0.635669529438019,-12.4524526596069,119.022178649902,44.9822616577148,0.0395911335945129,425.716796875,144.974517822266,2.0,29.7335510253906,9.02938556671143,14.1244487762451,0.244399026036263
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,109.776992797852,1.84597837924957,-63.7223892211914,0.079826757311821,0.312863886356354,-14.598105430603,1.96371567249298,1.0,-0.181608498096466,241.100814819336,-0.0416045263409615,0.0,0.687136113643646,9.80260848999023,38.518310546875,131.323822021484,-22.358772277832,0.398862779140472,-5.12215089797974,84.596923828125,24.4007129669189,0.0279373861849308,350.877807617188,49.1060829162598,2.0,18.3783435821533,3.43951773643494,11.9816560745239,0.276108384132385
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%2C3-4H2,0.144037470221519,316.720794677734,4.73984336853027,-453.858459472656,0.188113421201706,0.616827189922333,-46.600154876709,0.0,0.85596251487732,-0.883908689022064,196.746826171875,-0.09075578302145,73.9585723876953,0.383172810077667,10.9871053695679,162.625869750977,-119.973968505859,-233.041625976562,0.549083709716797,-23.9276695251465,101.023124694824,57.5872611999512,0.0213978551328182,439.509033203125,144.765365600586,3.0,37.9251365661621,5.6415228843689,17.6948623657227,0.194431900978088
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,183.904647827148,22.1470375061035,-93.5530624389648,0.192337721586227,0.654118299484253,-31.197416305542,0.0,1.0,-0.332752704620361,97.244270324707,-0.11096403002739,0.0,0.345881730318069,5.25129413604736,51.70458984375,-86.6603775024414,-26.3023414611816,0.175951480865479,-8.77112007141113,27.3401203155518,36.4487113952637,0.018677981570363,281.14892578125,13.908034324646,0.0,15.1539649963379,1.47639560699463,6.72603511810303,0.336679548025131
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.172732070088387,98.6717987060547,11.0509309768677,-52.8527221679688,0.261896342039108,0.332579612731934,-13.7249946594238,6.79019737243652,0.827267944812775,-0.178143486380577,198.014450073242,-0.0462609715759754,51.2472305297852,0.667420387268066,15.9219560623169,29.274564743042,99.342658996582,-15.6806764602661,0.35749813914299,-4.07201719284058,58.7481651306152,29.6469497680664,0.0536659732460976,245.439025878906,31.4679641723633,2.0,7.96075820922852,4.72382545471191,5.23924207687378,0.506360113620758
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.149460092186928,314.313659667969,10.0623168945312,-308.920257568359,0.221260190010071,0.823987007141113,-45.800163269043,6.47083139419556,0.850539922714233,-0.809848010540009,67.1409759521484,-0.12006713449955,57.0122413635254,0.176012992858887,11.1807069778442,119.89640045166,-247.17268371582,-117.839065551758,0.172992751002312,-17.4706840515137,25.611234664917,56.9808692932129,0.0293107107281685,324.4423828125,25.1717643737793,0.0,22.9287929534912,4.26493215560913,3.19320702552795,0.362385421991348
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.158815383911133,189.817916870117,16.4927196502686,-154.022964477539,0.25725257396698,0.441461592912674,-21.3848266601562,3.0419328212738,0.841184616088867,-0.358212858438492,240.158172607422,-0.0497349202632904,68.2868194580078,0.558538436889648,10.9313344955444,81.6171722412109,50.3402442932129,-66.2261962890625,0.453211903572083,-9.19496440887451,103.262268066406,32.316162109375,0.0254231207072735,361.689270019531,83.789566040039,3.0,24.6571025848389,4.7002124786377,18.24289894104,0.348448485136032
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%2C1-2H3,0.0,298.245544433594,0.0,-454.694519042969,0.273385167121887,0.459034293889999,-37.8434791564941,0.0,1.0,-0.699827313423157,351.478332519531,-0.0582454800605774,0.0,0.540965735912323,9.51159286499023,193.777252197266,53.2328071594238,-295.425903320312,0.824737071990967,-24.5878105163574,228.363876342773,47.3550720214844,0.0146394381299615,649.723876953125,348.155426025391,1.0,41.7276878356934,6.17990875244141,25.5923118591309,0.177592813968658
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InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.00373437441885471,203.708755493164,0.654867887496948,-144.926147460938,0.136465519666672,0.430482149124146,-17.7138080596924,0.459207236766815,0.996265649795532,-0.306261360645294,269.501922607422,-0.0374332405626774,1.76714587211609,0.569517850875854,9.89863204956055,96.3971557617188,65.7931671142578,-68.5805969238281,0.405176639556885,-8.38236331939697,127.531181335449,27.6124401092529,0.0209180228412151,471.443511962891,90.7305297851562,1.0,32.4951019287109,4.68413829803467,21.1248989105225,0.370579421520233
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.39753994345665,84.7371673583984,16.5664501190186,-64.5703430175781,0.287248551845551,0.330177277326584,-22.544116973877,12.7662439346313,0.602460026741028,-0.25159752368927,171.904251098633,-0.0878428667783737,102.025215148926,0.669822692871094,27.1770706176758,21.7470664978027,87.1670913696289,-16.5714244842529,0.510409832000732,-5.78575420379639,44.1177520751953,49.7211875915527,0.105895102024078,154.616195678711,33.618049621582,3.0,7.42917203903198,6.97476148605347,3.7128279209137,0.458762109279633
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InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.257238000631332,126.874137878418,9.18868827819824,-166.385147094727,0.167110800743103,0.302985161542892,-27.4852390289307,3.53417253494263,0.742761969566345,-0.397340476512909,291.872894287109,-0.0656368583440781,107.717651367188,0.69701486825943,24.1564598083496,53.1281700134277,164.998764038086,-69.6732864379883,0.914078533649445,-11.5093622207642,122.220916748047,51.6417007446289,0.0576874762773514,311.029388427734,160.282836914062,4.0,27.6455154418945,10.1154460906982,13.7784843444824,0.298197209835052
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InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.211568489670753,284.026062011719,7.62540006637573,-337.975891113281,0.277622014284134,0.620201408863068,-38.0807571411133,0.0,0.788431525230408,-0.738006711006165,173.931686401367,-0.0831534266471863,96.8894271850586,0.37979856133461,14.9245204925537,130.071929931641,-110.094360351562,-154.778671264648,0.451940089464188,-17.4393768310547,79.6533660888672,53.0052757263184,0.0325892977416515,361.068328857422,94.7832641601562,3.0,30.6511726379395,6.83479976654053,11.8088283538818,0.229636758565903
InChI%3D1S%2FC18H23NO6%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%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.187085792422295,270.133331298828,4.77630519866943,-687.99755859375,0.11800279468298,0.38398465514183,-43.6009635925293,0.0,0.812914192676544,-0.977963387966156,433.367004394531,-0.0619771778583527,131.61491394043,0.616015374660492,24.2611255645752,190.038879394531,163.233673095703,-484.006500244141,1.56891810894012,-30.6732921600342,304.873840332031,67.8620910644531,0.0344863049685955,571.885437011719,776.477478027344,7.0,52.9282379150391,17.0677108764648,32.8717613220215,0.153866082429886
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InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.151330336928368,239.230499267578,5.41107940673828,-272.503540039062,0.209171205759048,0.422433346509933,-24.6767978668213,4.59490442276001,0.848669648170471,-0.481186866760254,327.084899902344,-0.0435743033885956,85.7006988525391,0.577566683292389,21.5798740386963,135.479904174805,87.8543930053711,-154.322937011719,0.65789669752121,-13.9748506546021,185.233200073242,46.2566719055176,0.0381057523190975,480.614685058594,210.996109008789,1.0,37.7723083496094,12.2210140228271,15.8296909332275,0.264260560274124
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InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0481155961751938,78.4027938842773,8.30048847198486,-50.2770957946777,0.19353649020195,0.214187979698181,-7.93555593490601,4.09304094314575,0.951884388923645,-0.137351602315903,287.643859863281,-0.0216790828853846,17.6125545501709,0.785812020301819,13.8488893508911,28.6990814208984,209.241073608398,-18.4037628173828,0.503915011882782,-2.90478372573853,105.291076660156,21.78444480896,0.0378336720168591,348.434112548828,67.5196533203125,1.0,25.6083087921143,5.06933975219727,13.5516910552979,0.471282511949539
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InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.356539040803909,225.339553833008,6.39452600479126,-412.745300292969,0.114851489663124,0.503844201564789,-54.9596176147461,1.50158333778381,0.643460929393768,-0.922870934009552,221.901000976562,-0.122886039316654,159.458724975586,0.496155798435211,22.6488056182861,100.780982971191,-3.43855500221252,-184.596435546875,0.908788442611694,-24.5801696777344,99.2431259155273,77.6084213256836,0.0506412163376808,287.781829833984,181.779586791992,4.0,27.8695163726807,10.1294641494751,15.6984844207764,0.212026298046112
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.166085302829742,221.850311279297,12.200249671936,-228.63703918457,0.21260978281498,0.387350291013718,-25.9460582733154,8.01923561096191,0.833914697170258,-0.399199932813644,350.887878417969,-0.0453017763793468,95.1233978271484,0.61264967918396,25.2892417907715,127.062141418457,129.037582397461,-130.949172973633,0.631391584873199,-14.8602981567383,200.966888427734,51.2353019714355,0.044154979288578,477.614807128906,207.114776611328,2.0,36.9703102111816,14.4841146469116,15.5316905975342,0.337852209806442
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0198865663260221,134.720932006836,3.29303669929504,-105.991622924805,0.0953378081321716,0.383977800607681,-22.7601585388184,0.179894730448723,0.980113446712494,-0.302094370126724,216.135101318359,-0.0648703649640083,6.97732162475586,0.616022169589996,8.64627265930176,47.2676467895508,81.4141693115234,-37.187801361084,0.484655171632767,-7.98553848266602,75.8322982788086,31.4064292907715,0.0246433634310961,343.878692626953,59.6610260009766,1.0,23.7235164642334,3.0335967540741,15.8744840621948,0.471962869167328
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.208806574344635,72.1207504272461,19.5589542388916,-49.1192321777344,0.307953417301178,0.192030608654022,-15.1415319442749,13.7749977111816,0.791193425655365,-0.130786165595055,303.448272705078,-0.0403162427246571,78.4212799072266,0.807969391345978,19.0445785522461,27.0863189697266,231.327514648438,-18.4476623535156,0.550283193588257,-5.68669033050537,113.965766906738,34.1861114501953,0.0507085993885994,297.147735595703,77.6185913085938,1.0,19.3635158538818,7.15255403518677,13.118483543396,0.580548107624054
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.329470932483673,184.61100769043,7.50067043304443,-291.966522216797,0.137753054499626,0.396486163139343,-40.8525657653809,2.31600856781006,0.670529067516327,-0.627051830291748,281.006805419922,-0.0877384096384048,153.407531738281,0.603513836860657,29.6750926971436,85.9581756591797,96.3957748413086,-135.944808959961,0.954470872879028,-19.0216808319092,130.841766357422,70.5276565551758,0.0637327283620834,312.210266113281,206.929229736328,2.0,32.9255142211914,13.8172521591187,11.7984838485718,0.226853340864182
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InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.197988286614418,176.699142456055,3.04732847213745,-254.283615112305,0.0862710773944855,0.342849314212799,-33.4494743347168,1.49625849723816,0.802011728286743,-0.493386447429657,338.685119628906,-0.0649020075798035,102.040046691895,0.657150685787201,29.9690074920654,91.0679626464844,161.985977172852,-131.053771972656,0.945690214633942,-17.2393321990967,174.552978515625,63.4184837341309,0.0581488572061062,413.344207763672,251.195129394531,3.0,33.890308380127,15.4455547332764,14.1476907730103,0.215298101305962
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,,,,,,,,,,,,,,,,,,,,,,,,,0.0,34.1111717224121,,9.88482761383057,
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%2920,0.123522274196148,647.597534179688,15.2267436981201,-1174.83349609375,0.125341817736626,0.835715770721436,-111.851066589355,0.189207881689072,0.876477718353271,-1.5161064863205,127.304138183594,-0.14434227347374,95.7176208496094,0.164284244179726,23.2145252227783,501.824401855469,-520.293395996094,-910.380432128906,0.298034846782684,-86.6735763549805,98.648193359375,135.06559753418,0.029958026483655,679.18408203125,178.961776733398,1.0,40.2019996643066,17.9889755249023,5.15799999237061,0.161628842353821
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,0.201690569519997,241.791519165039,0.767213761806488,-629.310852050781,0.101643837988377,0.289612710475922,-41.7640838623047,0.882251024246216,0.798309445381165,-0.753775060176849,593.087341308594,-0.0500241219997406,168.387191772461,0.710387289524078,32.958065032959,201.866638183594,351.295806884766,-525.398315429688,1.84892523288727,-34.8679504394531,495.156066894531,74.7221450805664,0.0394764617085457,666.491638183594,1288.74279785156,4.0,73.2429656982422,27.5159912109375,42.9170379638672,0.132708176970482
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0935824438929558,103.632827758789,15.4239826202393,-61.9004135131836,0.207780539989471,0.318148761987686,-13.0550022125244,3.30030941963196,0.906417548656464,-0.190031871199608,222.104187011719,-0.0400783494114876,30.4832668304443,0.681851208209991,13.335412979126,33.7570495605469,118.47135925293,-20.1632556915283,0.407273203134537,-4.25249719619751,72.3475570678711,26.3904151916504,0.0409392006695271,295.253753662109,43.2135620117188,1.0,19.4211368560791,4.34383773803711,9.17886257171631,0.505981922149658
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.280753642320633,245.552368164062,8.89704895019531,-291.252777099609,0.24678273499012,0.596525847911835,-44.9499969482422,0.791620433330536,0.719246327877045,-0.707546949386597,166.085037231445,-0.109198041260242,115.568702697754,0.403474122285843,16.9727573394775,101.078536987305,-79.4673233032227,-119.89054107666,0.478565812110901,-18.5030994415283,68.366813659668,61.9227561950684,0.0412323027849197,296.068695068359,81.0907516479492,3.0,22.7179641723633,6.98662185668945,6.60403490066528,0.276223540306091
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InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.114527620375156,160.678192138672,6.19711112976074,-152.862091064453,0.152903541922569,0.471552580595016,-23.6442832946777,0.855932593345642,0.885472357273102,-0.448614180088043,180.064697265625,-0.0693903937935829,39.024471282959,0.528447449207306,17.1074447631836,54.7499504089355,19.3865146636963,-52.086669921875,0.502741396427155,-8.05662155151367,61.3557662963867,40.7517280578613,0.0502063147723675,301.718414306641,58.371150970459,2.0,20.1315517425537,5.82923984527588,7.58844900131226,0.317841172218323
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.279963999986649,161.238952636719,8.68760585784912,-205.693359375,0.173533409833908,0.405793756246567,-26.5673027038574,2.45036888122559,0.720036029815674,-0.517673194408417,236.103149414062,-0.0668625459074974,111.241477966309,0.594206213951111,28.5124835968018,64.067024230957,74.8642120361328,-81.7306365966797,0.758032023906708,-10.5563077926636,93.813720703125,55.0797882080078,0.0717580243945122,286.100616455078,119.678657531738,4.0,22.4231376647949,11.3292102813721,9.83886337280273,0.262751519680023
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.132000848650932,110.81282043457,2.22667002677917,-134.800552368164,0.12629446387291,0.244773000478745,-20.8386192321777,0.786414563655853,0.867999136447906,-0.297759205102921,341.903839111328,-0.046030156314373,59.7589836120605,0.755226969718933,23.0469608306885,50.1668090820312,231.091033935547,-61.0264549255371,0.918711543083191,-9.43399047851562,154.785568237305,43.8855819702148,0.0509081371128559,392.957672119141,188.292114257812,5.0,23.2963447570801,10.4337434768677,14.3236560821533,0.221707463264465
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.259144753217697,255.270950317383,0.0,-553.510925292969,0.126748040318489,0.435344994068146,-42.780403137207,0.498256832361221,0.740855276584625,-0.943970382213593,331.093780517578,-0.072958692908287,151.953338623047,0.564655005931854,27.0608062744141,149.681884765625,75.8228378295898,-324.559295654297,1.22435677051544,-25.0849208831787,194.141723632812,69.8412094116211,0.0461501255631447,434.411407470703,420.962768554688,4.0,44.2735176086426,15.8675031661987,21.5064830780029,0.155796647071838
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.176151156425476,91.8097457885742,14.1949462890625,-47.0161628723145,0.483215779066086,0.287025660276413,-12.3789701461792,14.0569858551025,0.823848843574524,-0.146987065672874,228.056259155273,-0.0387004837393761,56.3447685241699,0.712974369525909,12.6721038818359,29.3668174743652,136.246505737305,-15.038872718811,0.365117222070694,-3.95961165428162,72.9474487304688,25.0510730743408,0.0396169126033783,263.521240234375,37.3566970825195,0.0,14.9431371688843,4.05337524414062,9.83886337280273,0.520833790302277
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.19767838716507,132.552368164062,3.50508379936218,-160.117691040039,0.18167807161808,0.336569875478745,-22.0420112609863,4.04320526123047,0.80232161283493,-0.406562298536301,261.28076171875,-0.0559678934514523,77.852294921875,0.663430094718933,20.0975227355957,52.2035140991211,128.728393554688,-63.0596542358398,0.801395773887634,-8.68087387084961,102.901023864746,42.139533996582,0.0510305538773537,315.980834960938,124.300117492676,2.0,25.8787231445312,7.91507053375244,13.941276550293,0.285560727119446
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.158458441495895,71.8256301879883,4.32840538024902,-70.6384887695312,0.294728338718414,0.190988004207611,-16.2575817108154,1.05664420127869,0.841541588306427,-0.187831342220306,304.248382568359,-0.0432297401130199,59.5921020507812,0.809011995792389,14.5325727462769,27.0117530822754,232.422760009766,-26.565299987793,0.795640587806702,-6.11405420303345,114.419914245605,30.7901554107666,0.0386428534984589,316.481903076172,112.528778076172,3.0,25.4523086547852,5.46532297134399,19.0656909942627,0.320646792650223
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InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0460207536816597,103.095039367676,8.61048984527588,-79.0589599609375,0.0980195105075836,0.250522762537003,-12.1748247146606,0.554864645004272,0.953979253768921,-0.192114666104317,308.424621582031,-0.0295850392431021,18.9384441375732,0.74947726726532,16.4732685089111,42.4256324768066,205.329574584961,-32.5343132019043,0.574740469455719,-5.01017951965332,126.922790527344,28.6480922698975,0.0400303304195404,392.581207275391,97.3313903808594,0.0,26.4035167694092,6.77907371520996,15.0344839096069,0.454656660556793
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.035736508667469,141.519714355469,2.89720988273621,-122.022476196289,0.163795292377472,0.311642229557037,-15.444974899292,2.62340474128723,0.964263498783112,-0.268707126379013,312.58984375,-0.0340115614235401,16.2282886505127,0.688357770442963,18.880277633667,64.2654571533203,171.070129394531,-55.4115715026855,0.593522369861603,-7.01371049880981,141.950042724609,34.325252532959,0.0415764786303043,437.881256103516,122.393508911133,2.0,20.7615165710449,8.57371425628662,13.118483543396,0.293639183044434
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%2C1-2H3,0.383046984672546,567.45068359375,3.4341607093811,-2425.51684570312,0.0510170608758926,0.5414999127388,-115.161926269531,0.399525076150894,0.616953015327454,-2.31459259986877,480.47314453125,-0.109895318746567,401.404052734375,0.4585000872612,41.0129585266113,594.645080566406,-86.9775238037109,-2541.7568359375,1.95981729030609,-120.680923461914,503.499267578125,156.174880981445,0.0391373485326767,646.519775390625,2152.16235351562,8.0,77.0934448242188,42.978458404541,27.8825531005859,0.0916309207677841
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%29,0.464712113142014,268.368804931641,3.91482186317444,-645.141052246094,0.120889738202095,0.468951344490051,-64.0782165527344,1.11773490905762,0.535287857055664,-1.12732839584351,303.905487060547,-0.111971154808998,265.942810058594,0.531048655509949,30.5354518890381,153.58056640625,35.5366973876953,-369.197631835938,1.27660620212555,-36.6703147888184,173.91731262207,94.6136627197266,0.0533580705523491,306.331481933594,418.085845947266,8.0,38.4318962097168,17.4746551513672,18.3141040802002,0.144395083189011
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%2C1H3,0.0943916216492653,410.040679931641,3.52783942222595,-660.569030761719,0.188046604394913,0.447865217924118,-42.204158782959,2.22950720787048,0.905608355998993,-0.721503734588623,505.504150390625,-0.0460973121225834,86.4197616577148,0.55213475227356,33.0340995788574,375.41064453125,95.4634628295898,-604.780517578125,0.889480352401733,-38.6397972106934,462.811706542969,75.2382583618164,0.0360813550651073,829.125061035156,745.582275390625,3.0,44.261100769043,30.2441997528076,19.0188980102539,0.230252236127853
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.00208675139583647,158.548522949219,0.279578477144241,-193.136566162109,0.0705091059207916,0.267462223768234,-15.5299215316772,0.993402481079102,0.997913241386414,-0.32581028342247,434.239898681641,-0.0261980853974819,1.23700213432312,0.732537746429443,21.2648582458496,93.985725402832,275.691375732422,-114.489120483398,0.892344057559967,-9.20595741271973,257.412384033203,36.7947807312012,0.0358725972473621,591.551391601562,313.568023681641,3.0,44.271068572998,12.605562210083,25.6889324188232,0.22601293027401
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.139321029186249,28.1565246582031,28.1565246582031,-8.82911109924316,0.389146417379379,0.139321029186249,-8.82911109924316,10.40793800354,0.860678970813751,-0.0436872430145741,173.941635131836,-0.0436872430145741,28.1565246582031,0.860678970813751,8.77567577362061,5.69038200378418,145.785110473633,-1.78434717655182,0.269885241985321,-1.78434717655182,35.1532859802246,17.6047878265381,0.0434228368103504,173.941635131836,11.0231037139893,1.0,7.95396518707275,1.77354788780212,6.12603521347046,1.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,126.407379150391,42.6473045349121,-32.1725578308105,0.3219895362854,0.388782948255539,-13.5086269378662,7.53620624542236,1.0,-0.0989510342478752,198.728744506836,-0.041547603905201,0.0,0.611217021942139,7.83543491363525,41.0996055603027,72.3213577270508,-10.4604606628418,0.155563816428185,-4.39214277267456,64.6138916015625,21.3440628051758,0.0240989364683628,325.136108398438,16.4451961517334,0.0,10.7939653396606,2.54758286476135,5.88603496551514,0.547146081924438
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.170239567756653,125.670837402344,31.2694664001465,-62.764476776123,0.286625176668167,0.41185799241066,-26.759744644165,16.1800842285156,0.829760432243347,-0.205696508288383,179.460632324219,-0.0876990631222725,51.9454498291016,0.588141977787018,13.8345375061035,38.3461303710938,53.789794921875,-19.1514186859131,0.29373899102211,-8.16524028778076,54.7590866088867,40.5942802429199,0.0453395955264568,253.186019897461,27.3486328125,1.0,11.595965385437,4.22135257720947,6.84403514862061,0.601967394351959
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,69.3397216796875,1.30201923847198,-29.1316184997559,0.107013434171677,0.2035903185606,-7.57931470870972,2.22294759750366,1.0,-0.0855341702699661,271.244842529297,-0.0222538411617279,0.0,0.796409666538239,8.97875022888184,23.616039276123,201.905120849609,-9.92177963256836,0.334594696760178,-2.58139753341675,92.3818054199219,16.5580654144287,0.0263627637177706,340.584564208984,38.8122634887695,1.0,18.4699306488037,3.05802392959595,12.55006980896,0.387785345315933
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0405225269496441,64.4657440185547,2.18055653572083,-49.6226654052734,0.157511442899704,0.172560453414917,-4.6186261177063,0.0,0.959477484226227,-0.132828831672668,309.117797851562,-0.0123630343005061,15.1385498046875,0.827439546585083,12.8454561233521,24.0833396911621,244.652053833008,-18.5382099151611,0.636923611164093,-1.72544276714325,115.481315612793,17.4640827178955,0.0343844257295132,358.444976806641,88.8920288085938,3.0,28.3915157318115,4.79885101318359,25.3984832763672,0.326152205467224
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%29,0.14836585521698,278.291381835938,1.69436287879944,-442.74658203125,0.182699471712112,0.445780485868454,-35.6123580932617,0.344739109277725,0.85163414478302,-0.709212779998779,345.987548828125,-0.0570455826818943,92.6216812133789,0.554219484329224,22.0951671600342,173.7314453125,67.6961822509766,-276.397369384766,0.881733357906342,-22.2320442199707,215.992736816406,57.7075233459473,0.0353931002318859,531.6572265625,343.6328125,3.0,45.841480255127,13.7935476303101,21.8785190582275,0.226218432188034
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,151.507949829102,52.8239517211914,-33.4741859436035,0.369666755199432,0.467771142721176,-17.1956043243408,10.6474771499634,1.0,-0.103349409997463,172.385375976562,-0.0530903302133083,0.0,0.532228827476501,8.92767333984375,49.0724143981934,20.877420425415,-10.8420648574829,0.117590703070164,-5.56954145431519,55.83447265625,26.1232776641846,0.0275636222213507,323.893341064453,12.3360748291016,0.0,7.70037889480591,2.89161396026611,3.69962096214294,0.631549954414368
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,122.285057067871,60.348316192627,-26.8845405578613,0.226532354950905,0.400811403989792,-15.3853893280029,5.99859714508057,1.0,-0.0881189554929733,182.808685302734,-0.0504284016788006,0.0,0.599188566207886,6.2110857963562,37.3084030151367,60.5236320495605,-8.20230484008789,0.131732448935509,-4.69398593902588,55.7737846374512,21.5964756011963,0.0203579589724541,305.09375,12.261944770813,0.0,9.03396511077881,1.89496338367462,5.88603496551514,0.790209472179413
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,130.579086303711,63.0193099975586,-25.2386474609375,0.234540984034538,0.420265972614288,-14.4546566009521,6.11727333068848,1.0,-0.0812300369143486,180.126754760742,-0.0465219989418983,0.0,0.579734027385712,5.58764791488647,40.5716857910156,49.5476608276367,-7.84179496765137,0.112052418291569,-4.49114608764648,55.9664306640625,20.0423049926758,0.0179837234318256,310.705841064453,10.8173294067383,0.0,9.9039649963379,1.7361147403717,6.75603485107422,0.74269026517868
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%2B1,0.497263878583908,200.908843994141,2.60650014877319,-688.222595214844,0.0621478781104088,0.366789013147354,-72.6622924804688,0.234536036849022,0.502736151218414,-1.25645267963409,346.841613769531,-0.132655844092369,272.376525878906,0.633211016654968,39.2907180786133,110.047912597656,145.932769775391,-376.974243164062,2.1690936088562,-39.8008079528809,189.982650756836,111.953010559082,0.0717310532927513,275.373962402344,650.794372558594,12.0,39.2542724609375,21.5215091705322,29.5777263641357,0.110938206315041
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.102170489728451,122.15673828125,19.928783416748,-72.8360824584961,0.208133935928345,0.317662477493286,-15.8969688415527,6.58421897888184,0.897829532623291,-0.18940657377243,262.39208984375,-0.0413392707705498,39.2895431518555,0.682337522506714,17.3844184875488,46.9752311706543,140.235366821289,-28.0090293884277,0.406844437122345,-6.11316108703613,100.90258026123,33.2813873291016,0.0452073104679585,345.259307861328,60.1632652282715,1.0,19.4211368560791,6.68515825271606,9.17886257171631,0.50722873210907
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,142.880386352539,30.8166656494141,-54.4679069519043,0.199925646185875,0.436462551355362,-23.3968544006348,2.89848756790161,1.0,-0.166385337710381,184.479629516602,-0.0714713260531425,0.0,0.563537418842316,8.44441223144531,46.773323059082,41.599235534668,-17.8306140899658,0.214827984571457,-7.65919399261475,60.3912506103516,31.8412666320801,0.025795491412282,327.360015869141,23.0219497680664,0.0,13.64075756073,2.76436305046082,7.39924192428589,0.449470728635788
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.126208513975143,144.827209472656,3.6020872592926,-173.86686706543,0.103372484445572,0.323941737413406,-20.4375991821289,3.1192102432251,0.873791456222534,-0.388896077871323,302.250762939453,-0.0457137227058411,56.425048828125,0.676058292388916,25.1595115661621,64.7490539550781,157.423553466797,-77.732048034668,0.81161642074585,-9.13720035552979,135.129653930664,45.597110748291,0.0562754459679127,390.652923583984,162.224838256836,2.0,32.1235160827637,11.2482633590698,13.7144842147827,0.258128225803375
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.131972715258598,156.049865722656,24.0308990478516,-91.4013214111328,0.255588263273239,0.435104757547379,-20.5340881347656,11.4459781646729,0.86802726984024,-0.25484898686409,202.599090576172,-0.0572540014982224,47.3318748474121,0.564895272254944,17.3356761932373,55.9671173095703,46.5492248535156,-32.7809867858887,0.33086970448494,-7.36452865600586,72.6619491577148,37.8697624206543,0.0483360588550568,311.317077636719,42.5594596862793,1.0,17.1227588653564,6.2174220085144,7.51724195480347,0.507710754871368
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,,,,,,,,,,,,,,,,,1.0,14.4047584533691,,8.47524166107178,
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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,,,,,,,,,,,,,,,,,,,,,,,,,,3.0,26.821964263916,,13.5580348968506,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.126065447926521,41.8991928100586,8.76993560791016,-24.4036388397217,0.241393774747849,0.15447148680687,-9.49527263641357,5.82073593139648,0.87393456697464,-0.0899699106812477,229.343032836914,-0.0350066162645817,34.1942710876465,0.845528483390808,14.6518859863281,11.3648300170898,187.44384765625,-6.61929750442505,0.492467075586319,-2.57551908493042,62.2075157165527,24.147159576416,0.0540177188813686,237.047958374023,36.2319602966309,2.0,11.0543441772461,3.97421026229858,7.42565584182739,0.465259522199631
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.120692603290081,143.266174316406,7.74248600006104,-119.316429138184,0.149083182215691,0.417262226343155,-22.0592708587646,3.33430361747742,0.879307389259338,-0.347508668899536,200.081878662109,-0.0642475485801697,41.4395713806152,0.582737743854523,18.8290481567383,49.1901664733887,56.8157043457031,-40.9670639038086,0.485321700572968,-7.57400798797607,68.6977310180664,40.8883171081543,0.0548395365476608,301.908508300781,57.2135543823242,2.0,19.607551574707,6.46491718292236,6.75244903564453,0.363095372915268
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0539218038320541,244.806411743164,3.0077657699585,-365.080169677734,0.0990718379616737,0.462129384279251,-40.9109497070312,0.149552434682846,0.946078181266785,-0.689174234867096,284.929229736328,-0.0772289931774139,28.5643005371094,0.537870585918427,23.9015312194824,129.682678222656,40.1228256225586,-193.395965576172,0.802127242088318,-21.6719875335693,150.937164306641,64.8124771118164,0.0451197363436222,501.171325683594,225.092819213867,3.0,26.8407230377197,12.6614933013916,19.0332775115967,0.238945618271828
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.301945507526398,131.907562255859,10.6758546829224,-147.612716674805,0.197282612323761,0.369575649499893,-25.729907989502,4.64361047744751,0.698054492473602,-0.413577973842621,225.008712768555,-0.0720894783735275,107.769264221191,0.630424380302429,18.8997039794922,47.0799560546875,93.1011581420898,-52.6853828430176,0.705483794212341,-9.18342304229736,80.3092727661133,44.6296119689941,0.052952766418457,249.147018432617,89.8710403442383,3.0,23.7499294281006,6.74561262130737,11.5920696258545,0.300135612487793
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%2C1H3,0.152913555502892,280.828430175781,11.9314985275269,-357.474212646484,0.097555711865425,0.460498720407486,-45.0007438659668,3.16166353225708,0.847086429595947,-0.586181461811066,329.006988525391,-0.0737916231155396,93.2520980834961,0.539501309394836,24.0408725738525,171.25910949707,48.1785736083984,-218.000442504883,0.686746060848236,-27.4430465698242,200.640106201172,69.041618347168,0.0394219011068344,516.583312988281,255.400329589844,3.0,35.6503105163574,14.6609745025635,16.787691116333,0.272582799196243
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0752305239439011,167.130264282227,13.0196857452393,-104.007553100586,0.240013495087624,0.523719727993011,-28.4847793579102,0.996349334716797,0.924769461154938,-0.325918287038803,151.991302490234,-0.089259959757328,24.007682800293,0.476280242204666,16.0421562194824,53.3348731994629,-15.1389665603638,-33.1910514831543,0.296396017074585,-9.09010696411133,48.5037002563477,44.5269355773926,0.0502697341144085,295.113891601562,30.1845455169678,1.0,11.3491716384888,5.11939811706543,7.12882804870605,0.542313277721405
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.27831095457077,123.081687927246,8.54420375823975,-130.298477172852,0.230724766850471,0.352358788251877,-26.8371887207031,1.94460344314575,0.72168904542923,-0.373019069433212,226.226150512695,-0.076829619705677,97.2162017822266,0.647641241550446,22.8656826019287,42.9933967590332,103.144470214844,-45.5142784118652,0.685615122318268,-9.37444019317627,79.0225677490234,49.7028732299805,0.0654599741101265,252.091644287109,83.6559906005859,4.0,19.3295516967773,7.9871621131897,8.61044883728027,0.258414387702942
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%2C1-3H3,0.0234791208058596,175.837905883789,2.24363327026367,-284.185668945312,0.0467898212373257,0.2372767329216,-13.1824741363525,0.273694694042206,0.976520895957947,-0.383481860160828,565.228881835938,-0.0177885107696056,17.3995971679688,0.7627232670784,28.33713722229,130.307632446289,389.390960693359,-210.600555419922,1.2326979637146,-9.76909351348877,418.872344970703,41.5196113586426,0.0382383055984974,723.667175292969,676.973022460938,1.0,66.9990005493164,20.9997100830078,35.5990028381348,0.212925404310226
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,304.742858886719,8.48928165435791,-201.849624633789,0.5,1.0,-33.6416053771973,0.0,1.0,-0.662360489368439,0.0,-0.110393412411213,0.0,0.0,0.0,92.8682174682617,-304.742858886719,-61.5122337341309,0.0,-10.2520389556885,0.0,33.6416053771973,0.0,304.742858886719,0.0,0.0,16.6000003814697,0.0,2.51999998092651,0.16666667163372
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%29,0.0571563951671124,206.985717773438,0.441576570272446,-282.760070800781,0.104883171617985,0.459592163562775,-25.4486389160156,2.37359595298767,0.942843616008759,-0.627841949462891,243.382522583008,-0.0565062910318375,25.7414245605469,0.540407836437225,21.7098236083984,93.2197875976562,36.3968086242676,-127.346153259277,0.738242983818054,-11.4612588882446,109.611755371094,47.1584625244141,0.0482046045362949,424.626800537109,149.738967895508,3.0,30.0783443450928,9.77741527557373,12.2816562652588,0.20823435485363
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.197374954819679,182.731353759766,4.4704065322876,-273.232666015625,0.0829052925109863,0.370969712734222,-32.6455268859863,1.29299449920654,0.802625060081482,-0.554699778556824,309.846221923828,-0.0662748888134956,97.2224731445312,0.629030287265778,29.8970985412598,90.0093688964844,127.114860534668,-134.588287353516,0.940569996833801,-16.0804538726807,152.623306274414,62.5426216125488,0.0606952048838139,395.355102539062,228.213012695312,4.0,34.8551025390625,14.7266397476196,12.6648979187012,0.201304972171783
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0757184252142906,234.852874755859,24.3019962310791,-79.7253799438477,0.710292398929596,0.807787954807281,-26.2065029144287,15.6364164352417,0.924281597137451,-0.274219363927841,55.8829116821289,-0.0901385545730591,22.0140552520752,0.192212015390396,8.63898277282715,68.2801284790039,-178.969955444336,-23.1790218353271,0.0652501136064529,-7.61916828155518,16.2471618652344,34.8454856872559,0.0297142062336206,268.721710205078,5.51541566848755,0.0,9.83679294586182,2.51166152954102,3.22320699691772,0.36738058924675
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0312584191560745,154.878601074219,4.78750848770142,-120.277519226074,0.201315388083458,0.450914710760117,-17.914249420166,0.60778534412384,0.968741595745087,-0.350176870822906,188.597885131836,-0.052155677229166,10.7365322113037,0.549085319042206,11.4185352325439,53.1971588134766,33.7192878723145,-41.3125,0.426415383815765,-6.15312337875366,64.778938293457,29.33278465271,0.0332440100610256,332.739959716797,50.3068237304688,0.0,20.4935512542725,3.92199850082397,10.8244485855103,0.445908278226852
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0966019108891487,86.6848831176758,5.13670444488525,-72.721809387207,0.148024991154671,0.253498077392578,-13.136022567749,3.83784985542297,0.903398096561432,-0.212664976716042,255.269912719727,-0.0384144969284534,33.0334854125977,0.746501922607422,18.439432144165,29.64231300354,168.585021972656,-24.8675727844238,0.626256465911865,-4.49192571640015,87.290771484375,31.5754528045654,0.0539235919713974,308.921325683594,73.2301025390625,1.0,20.2231369018555,6.3054518699646,11.0948629379272,0.413690388202667
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.437504053115845,157.133041381836,7.11995267868042,-198.333343505859,0.230241656303406,0.409318506717682,-32.0351409912109,6.97288036346436,0.562495946884155,-0.516641855239868,226.756393432617,-0.0834488645195961,167.953186035156,0.590681493282318,31.5035247802734,60.3217163085938,69.6233444213867,-76.1380767822266,0.745558261871338,-12.2979516983032,87.0493850708008,63.5386657714844,0.0820640549063683,215.936264038086,109.873741149902,4.0,21.4583435058594,12.0938711166382,8.3836555480957,0.259614020586014
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,61.0292320251465,2.14391565322876,-28.1950397491455,0.104547642171383,0.175499141216278,-7.25484943389893,1.50795078277588,1.0,-0.0810792669653893,286.717376708984,-0.0208624582737684,0.0,0.824500858783722,8.74462413787842,21.2227096557617,225.68815612793,-9.80473041534424,0.380913108587265,-2.52284932136536,99.7050018310547,15.9994735717773,0.0251465402543545,347.746612548828,46.0629501342773,1.0,21.5635166168213,3.04091358184814,14.7364835739136,0.346630871295929
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.182889580726624,45.6516189575195,11.4912214279175,-34.327075958252,0.093886747956276,0.182889580726624,-17.163537979126,0.283450722694397,0.817110419273376,-0.13752119243145,203.961395263672,-0.0687605962157249,45.6516189575195,0.817110419273376,12.1033611297607,11.3952379226685,158.309768676758,-8.56848526000977,0.614414393901825,-4.28424263000488,50.9114151000977,29.2668991088867,0.0484885014593601,203.961395263672,38.2821044921875,2.0,13.978343963623,3.02115654945374,12.5776557922363,0.5
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%2C1H3,0.227612435817719,313.087463378906,6.48811483383179,-605.010559082031,0.152121692895889,0.370522975921631,-51.5709533691406,2.18151426315308,0.772387564182281,-0.715998947620392,531.900573730469,-0.0610315762460232,192.329788208008,0.629477024078369,30.579610824585,264.55517578125,218.813095092773,-511.226684570312,1.21640205383301,-43.5768356323242,449.449615478516,82.1505661010742,0.0361894033849239,652.658264160156,868.516906738281,3.0,50.359447479248,25.8394069671631,27.8825531005859,0.186586499214172
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0797209739685059,246.707901000977,4.99430847167969,-280.088531494141,0.10936301201582,0.521704435348511,-30.8426532745361,2.45804333686829,0.920279026031494,-0.592293262481689,226.18034362793,-0.06522186845541,37.6991119384766,0.478295534849167,20.5568943023682,116.665260314941,-20.5275592803955,-132.450561523438,0.543010950088501,-14.5851278305054,106.958023071289,51.3995475769043,0.0434709340333939,435.189117431641,121.429893493652,2.0,34.3479309082031,9.72111320495605,10.4520702362061,0.264956295490265
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%29,0.127012863755226,140.546752929688,0.643160045146942,-218.977661132812,0.166522175073624,0.225242853164673,-27.0758800506592,0.345635235309601,0.872987151145935,-0.350937694311142,483.432006835938,-0.0433923080563545,79.2533340454102,0.774757146835327,20.6388454437256,87.6981887817383,342.88525390625,-136.637405395508,1.20710372924805,-16.8947734832764,301.651306152344,47.7147254943848,0.0330761969089508,544.725402832031,469.985229492188,3.0,59.7962036132812,12.8782014846802,34.4417953491211,0.189779549837112
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,0.0,247.658126831055,0.974943101406097,-215.977462768555,0.0722237750887871,0.460171163082123,-11.3249101638794,0.934676587581635,1.0,-0.401305615901947,290.528869628906,-0.0210427045822144,0.0,0.539828836917877,18.0677700042725,133.286376953125,42.8707313537598,-116.236259460449,0.47077339887619,-6.09491920471191,156.358856201172,29.3926792144775,0.0335715487599373,538.18701171875,136.357269287109,0.0,48.055103302002,9.72383880615234,15.3048982620239,0.0701382607221603
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.00238648476079106,211.349075317383,26.8186893463135,-67.3128356933594,0.706184029579163,0.891013860702515,-22.2799205780029,0.399753630161285,0.997613489627838,-0.283780157566071,25.8515777587891,-0.093928575515747,0.56607574224472,0.108986109495163,2.49348020553589,50.132137298584,-185.497497558594,-15.9666481018066,0.0347111262381077,-5.28481149673462,6.13201093673706,24.7733993530273,0.010512113571167,236.634582519531,1.95299196243286,0.0,10.7067928314209,0.591455161571503,4.09320688247681,0.406662255525589
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InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,162.364181518555,40.5910453796387,-46.0529670715332,0.168603703379631,0.645502924919128,-23.0264835357666,0.281025022268295,1.0,-0.183090403676033,89.167106628418,-0.0915452018380165,0.0,0.354497075080872,4.19347763061523,40.839672088623,-73.1970825195312,-11.5837621688843,0.100549526512623,-5.79188108444214,22.428316116333,27.2199611663818,0.0166717935353518,251.531295776367,6.36156606674194,0.0,12.2871723175049,1.05479085445404,6.95282793045044,0.5
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0714402496814728,143.11930847168,4.63638591766357,-106.427436828613,0.189083307981491,0.366581082344055,-13.18443775177,2.60595297813416,0.92855978012085,-0.272599726915359,247.297210693359,-0.0337701849639416,27.8914527893066,0.633418917655945,15.4671974182129,55.8761444091797,104.177894592285,-41.5510292053223,0.47102764248848,-5.14742231369019,96.5489120483398,28.6516361236572,0.0396171696484089,362.525054931641,71.7964172363281,2.0,20.3351020812988,6.038649559021,13.9848976135254,0.364396899938583
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.310554087162018,174.925567626953,0.905425667762756,-415.854217529297,0.0888064578175545,0.323041379451752,-39.532341003418,0.622772097587585,0.689445912837982,-0.767973065376282,366.570281982422,-0.073005810379982,168.16374206543,0.676958620548248,26.1550445556641,94.7214660644531,191.644729614258,-225.183334350586,1.60934793949127,-21.4065990447998,198.496292114258,65.687385559082,0.0483014658093452,373.332122802734,471.889404296875,7.0,44.731861114502,14.1628475189209,28.2301406860352,0.160570204257965
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,91.3268814086914,2.26430296897888,-33.8410758972168,0.16666667163372,0.352536886930466,-5.64017963409424,5.40515375137329,1.0,-0.130632162094116,167.729370117188,-0.021772027015686,0.0,0.647463142871857,10.3586559295654,23.6588001251221,76.4024887084961,-8.76674270629883,0.239916756749153,-1.46112382411957,43.451343536377,15.9988355636597,0.0399861261248589,259.056243896484,16.1008472442627,0.0,14.5607576370239,2.68347454071045,6.559241771698,0.16666667163372
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,318.314544677734,9.05337142944336,-315.884857177734,0.108260042965412,0.829050660133362,-52.6474761962891,0.0,1.0,-0.822722494602203,65.636116027832,-0.13712041079998,0.0,0.170949354767799,3.80432224273682,122.217079162598,-252.678421020508,-121.284194946289,0.169644489884377,-20.2140331268311,25.2010307312012,56.4517974853516,0.00990836229175329,383.950653076172,25.0086708068848,0.0,27.6407585144043,1.46067202091217,9.07924175262451,0.16666667163372
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.240979373455048,150.8857421875,8.50531196594238,-194.836776733398,0.163438007235527,0.355366945266724,-31.9937191009521,3.30825901031494,0.759020626544952,-0.458880662918091,273.705627441406,-0.0753517895936966,102.317764282227,0.644633054733276,24.1852931976318,64.0647811889648,122.819892883301,-82.7260131835938,0.832406222820282,-13.5842571258545,116.213050842285,56.179012298584,0.0569613389670849,322.273620605469,150.064376831055,1.0,26.6739292144775,10.2688665390015,14.7640695571899,0.297167658805847
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.0901364535093307,198.060195922852,2.46563577651978,-294.002349853516,0.107027642428875,0.288612514734268,-25.9066772460938,0.484686017036438,0.909863531589508,-0.428419023752213,488.189300537109,-0.0377511046826839,61.8560943603516,0.711387455463409,19.2040920257568,135.918716430664,290.129089355469,-201.75895690918,1.05598998069763,-17.7784442901611,335.019653320312,45.110767364502,0.0279841255396605,624.393432617188,497.306182861328,1.0,55.6562042236328,13.1787986755371,38.8197975158691,0.212721720337868
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0389713235199451,121.483917236328,5.58022880554199,-100.865180969238,0.149490654468536,0.30853545665741,-10.6698932647705,4.45127487182617,0.961028695106506,-0.256169557571411,272.259887695312,-0.0270985681563616,15.3447170257568,0.69146454334259,19.671667098999,47.8335380554199,150.775955200195,-39.7150382995605,0.574106395244598,-4.20120429992676,107.200637817383,30.3415603637695,0.0499605797231197,378.399078369141,89.0061111450195,1.0,29.554723739624,7.74559688568115,11.3652772903442,0.363657981157303
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,0.256486445665359,530.749694824219,2.8883683681488,-2351.03662109375,0.052032433450222,0.508808076381683,-81.5514068603516,0.00981809943914413,0.743513524532318,-2.25384283065796,512.373840332031,-0.0781800076365471,267.547058105469,0.491191923618317,45.886604309082,553.637512207031,-18.3758220672607,-2452.42163085938,2.17580938339233,-85.0681915283203,534.46923828125,127.438011169434,0.0439896173775196,775.576477050781,2367.51293945312,12.0,78.3845825195312,47.8653984069824,42.9474182128906,0.0887326970696449
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,,,,,,,,,,,,,,,,,,,,,,,,,,2.0,25.5935516357422,,13.7644491195679,
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,0.257008612155914,174.173110961914,0.0,-493.805358886719,0.0744908526539803,0.223455503582954,-47.5203475952148,1.25074863433838,0.742991387844086,-0.633527874946594,605.280090332031,-0.0609662607312202,200.326187133789,0.776544511318207,32.2653312683105,135.759796142578,431.106994628906,-384.898162841797,2.20161318778992,-37.0398902893066,471.787536621094,79.7856826782227,0.0413948260247707,579.127075195312,1337.58422851562,6.0,81.6708908081055,25.1493167877197,49.0591087341309,0.13845020532608
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%2C1-3H3,0.0643042251467705,220.249099731445,1.25020635128021,-323.804107666016,0.199655324220657,0.349084198474884,-24.892692565918,0.0376733429729939,0.935695767402649,-0.513213932514191,410.684936523438,-0.0394537188112736,40.571720123291,0.650915801525116,20.232629776001,138.962646484375,190.435836791992,-204.299041748047,0.956958413124084,-15.7056474685669,259.115081787109,45.1253242492676,0.0320677421987057,590.3623046875,380.94384765625,2.0,45.841480255127,12.7654542922974,23.7945194244385,0.223976761102676
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,87.4901504516602,6.96095895767212,-29.4184684753418,0.181896656751633,0.34082418680191,-7.61072158813477,4.86492729187012,1.0,-0.114601768553257,169.211547851562,-0.0296481158584356,0.0,0.65917581319809,9.49175930023193,22.458869934082,81.7213973999023,-7.55177068710327,0.221647158265114,-1.9536851644516,43.4368896484375,17.102481842041,0.036975834518671,256.701690673828,14.6056079864502,0.0,11.0407581329346,2.4365508556366,6.559241771698,0.293559193611145
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%2C1H3,0.127592235803604,248.555068969727,9.55692577362061,-301.850677490234,0.161840945482254,0.457701236009598,-35.026294708252,0.427533090114594,0.872407793998718,-0.555842339992523,294.495849609375,-0.0644991025328636,69.2890777587891,0.542298793792725,19.0142440795898,134.978057861328,45.9407768249512,-163.920288085938,0.658579409122467,-19.0210609436035,159.926239013672,54.0405387878418,0.0350137427449226,473.761840820312,194.217895507812,2.0,36.7091369628906,10.3257026672363,13.0108633041382,0.236823976039886
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,144.223510742188,1.64641845226288,-71.6144714355469,0.125589475035667,0.416619420051575,-7.97626686096191,2.74217867851257,1.0,-0.206873208284378,201.952178955078,-0.0230410937219858,0.0,0.583380579948425,12.527322769165,49.9266738891602,57.7286643981934,-24.7911911010742,0.289678782224655,-2.76118969917297,69.9109344482422,20.503589630127,0.036187756806612,346.175689697266,34.714412689209,0.0,22.9343433380127,4.33665466308594,8.74565601348877,0.123182572424412
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,0.362184196710587,161.321060180664,3.82719564437866,-424.260040283203,0.0803022682666779,0.268546879291534,-45.2927703857422,1.2310802936554,0.637815773487091,-0.706254422664642,439.397338867188,-0.075397677719593,217.570709228516,0.731453120708466,32.6038017272949,96.9085235595703,278.076293945312,-254.860809326172,1.92365670204163,-27.2082023620605,263.954071044922,77.8965759277344,0.0542746819555759,383.147705078125,694.17578125,6.0,58.6822052001953,19.5857028961182,31.5677967071533,0.148823067545891
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.02855602838099,236.654479980469,5.72844219207764,-197.195388793945,0.164783552289009,0.317360639572144,-17.1753559112549,4.03540229797363,0.971443951129913,-0.26444485783577,509.041229248047,-0.0230326615273952,21.2941074371338,0.682639360427856,16.7231178283691,176.472229003906,272.386749267578,-147.047744750977,0.568818032741547,-12.8075895309448,379.58984375,33.8984718322754,0.0224261954426765,724.401611328125,316.298126220703,2.0,29.6158599853516,12.4703559875488,21.8641395568848,0.322016716003418
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.34322190284729,70.5615615844727,17.6485786437988,-51.9223480224609,0.275110989809036,0.227184921503067,-18.9332637786865,11.956883430481,0.65677809715271,-0.167172819375992,240.029296875,-0.0609588585793972,106.601585388184,0.772815048694611,23.4257907867432,21.9157752990723,169.467727661133,-16.1266078948975,0.568671822547913,-5.8804988861084,74.5509033203125,42.3590545654297,0.0754233077168465,203.989273071289,54.8578872680664,3.0,10.5227575302124,7.27583646774292,7.51724195480347,0.384911775588989
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%29,0.123434118926525,147.831893920898,3.86342787742615,-217.729095458984,0.127654105424881,0.299303561449051,-23.6403541564941,5.15374565124512,0.876565873622894,-0.440818876028061,346.087738037109,-0.0478627569973469,60.9665336608887,0.700696468353271,27.9889888763428,73.0170745849609,198.255828857422,-107.540672302246,1.03199648857117,-11.6764345169067,170.939529418945,51.6293411254883,0.0566670894622803,432.953094482422,251.762359619141,5.0,34.8618965148926,13.8243103027344,17.7181053161621,0.212946712970734
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,0.101013794541359,398.741241455078,10.1992378234863,-463.304840087891,0.188881888985634,0.627160429954529,-45.079231262207,3.80239319801331,0.898986220359802,-0.72870934009552,237.047012329102,-0.0709028989076614,64.2233810424805,0.372839540243149,15.9352016448975,253.514999389648,-161.694244384766,-294.563781738281,0.433209180831909,-28.6608467102051,150.711700439453,61.0144348144531,0.025063693523407,571.564880371094,175.114715576172,2.0,34.716724395752,10.1314144134521,14.1852769851685,0.296468198299408
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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%29,0.247459918260574,261.851501464844,10.3334798812866,-400.496032714844,0.169248566031456,0.429466009140015,-51.6723899841309,4.99795818328857,0.752540051937103,-0.656858623027802,347.862670898438,-0.0847485437989235,150.879821777344,0.570533990859985,27.0184555053711,159.654571533203,86.0111541748047,-244.188110351562,0.872618973255157,-31.5053882598877,212.096801757812,78.6908493041992,0.0443133115768433,458.834350585938,324.397308349609,3.0,44.3730659484863,16.4735355377197,24.5489330291748,0.216754674911499
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InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,0.189412072300911,227.607208251953,0.0,-1258.58654785156,0.0467664711177349,0.193000122904778,-56.1882438659668,0.0176489092409611,0.81058794260025,-1.06722176074982,951.703918457031,-0.0476449690759182,223.375778198242,0.806999862194061,45.6376190185547,268.419708251953,724.096740722656,-1484.26513671875,4.46242094039917,-66.2634201049805,1122.35510253906,101.825859069824,0.0386985391378403,955.935363769531,6206.22265625,14.0,128.377990722656,53.8209533691406,78.5640029907227,0.0708436220884323
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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%2C16-17H2,0.075347788631916,243.169479370117,4.73838949203491,-293.255432128906,0.102954588830471,0.484122574329376,-31.0980052947998,3.18631529808044,0.924652218818665,-0.583837985992432,259.119598388672,-0.0619125626981258,37.8463745117188,0.515877425670624,21.0401706695557,122.141380310059,15.9501276016235,-147.299011230469,0.622133433818817,-15.6201887130737,130.152954101562,52.1381759643555,0.0418885685503483,464.442718505859,156.960739135742,2.0,37.4415168762207,10.568247795105,12.6384840011597,0.249430686235428
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InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0142687503248453,289.067687988281,0.0,-240.967803955078,0.168968960642815,0.41804164648056,-17.5351829528809,2.23528790473938,0.98573124408722,-0.34848091006279,402.412933349609,-0.0253588929772377,9.86656475067139,0.58195835351944,14.4659967422485,199.884704589844,113.345230102539,-166.624557495117,0.485122442245483,-12.1252384185791,278.2607421875,32.0011787414551,0.0209203213453293,681.614074707031,231.959075927734,2.0,29.6158599853516,10.0029563903809,21.8641395568848,0.308597147464752
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0830037444829941,148.224136352539,13.5780344009399,-122.231079101562,0.150490432977676,0.332322835922241,-17.1306076049805,4.54096937179565,0.916996240615845,-0.274045646190643,297.800415039062,-0.0384073182940483,37.0217056274414,0.667677164077759,22.2112216949463,66.1116027832031,149.576263427734,-54.5180625915527,0.550591170787811,-7.64067125320435,132.826293945312,39.3418273925781,0.0497982054948807,409.002838134766,109.533447265625,1.0,29.554723739624,9.90675067901611,11.3652772903442,0.366758733987808
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,218.989944458008,25.9774417877197,-99.898582458496,0.390548408031464,0.598596632480621,-33.2197113037109,9.997727394104,1.0,-0.273067116737366,146.848968505859,-0.0908041968941689,0.0,0.401403367519379,12.7210140228271,80.1150512695312,-72.140983581543,-36.5467910766602,0.18311171233654,-12.1530628204346,53.7230682373047,45.9407234191895,0.0347721725702286,365.838928222656,24.5073280334473,0.0,12.0603790283203,4.65384197235107,4.53962087631226,0.371445685625076
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,72.7290420532227,2.12895846366882,-34.4235038757324,0.0949890539050102,0.204040735960007,-7.9288067817688,2.20011615753174,1.0,-0.0965748652815819,283.714691162109,-0.0222442038357258,0.0,0.795959234237671,9.08636379241943,25.9238090515137,210.985641479492,-12.2700414657593,0.37673681974411,-2.82617354393005,101.128318786621,17.0151710510254,0.0254917200654745,356.443725585938,47.8652114868164,1.0,21.5635166168213,3.23877716064453,14.7364835739136,0.344212561845779
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.183891728520393,162.78288269043,5.87724924087524,-308.428436279297,0.11564339697361,0.22292385995388,-32.8711929321289,3.1696949005127,0.816108286380768,-0.422378927469254,567.434509277344,-0.0450156293809414,134.280944824219,0.777076125144958,32.3659172058105,118.866882324219,404.651611328125,-225.219802856445,1.47234392166138,-24.003116607666,414.350524902344,65.2371139526367,0.0443236753344536,595.936462402344,785.079406738281,2.0,53.1894111633301,23.6341552734375,32.7525901794434,0.188812732696533
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%2C1-4H3,0.0146571211516857,210.344223022461,1.31607580184937,-228.59098815918,0.0585708767175674,0.324082493782043,-8.24808788299561,0.78260749578476,0.985342860221863,-0.352195739746094,438.701049804688,-0.0127080306410789,9.51313495635986,0.675917506217957,19.878044128418,136.522933959961,228.356842041016,-148.365905761719,0.734551429748535,-5.35338258743286,284.736846923828,28.1261310577393,0.0306265894323587,639.532165527344,309.436981201172,2.0,46.7894477844238,12.9017505645752,28.0105533599854,0.258293598890305
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%29,0.328180849552155,659.635803222656,1.48595154285431,-3800.16040039062,0.0515727698802948,0.615082621574402,-134.579818725586,0.0311079621315002,0.671819150447845,-3.54348993301392,412.798583984375,-0.12549002468586,351.952423095703,0.384917348623276,54.9973678588867,707.416076660156,-246.837173461914,-4075.4228515625,2.21750807762146,-144.328018188477,442.699401855469,189.577178955078,0.051282737404108,720.48193359375,2550.39038085938,20.0,103.355033874512,58.981071472168,54.0569686889648,0.0622641332447529
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,187.053497314453,36.1017227172852,-66.3063125610352,0.231378927826881,0.49403327703476,-25.7713184356689,11.6038112640381,1.0,-0.175123825669289,191.571792602539,-0.0680654942989349,0.0,0.50596672296524,11.0786876678467,70.8231887817383,4.51829767227173,-25.1052474975586,0.179353967308998,-9.7576732635498,72.5339279174805,36.8500061035156,0.0292602945119143,378.625305175781,25.7116680145264,0.0,12.3071718215942,4.19467163085938,5.21282815933228,0.476484477519989
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,231.120681762695,20.0443077087402,-118.18489074707,0.558782637119293,0.842758417129517,-29.7319259643555,0.0,1.0,-0.430949360132217,43.1224174499512,-0.108414486050606,0.0,0.157241567969322,2.53023409843445,63.3832550048828,-187.998275756836,-32.4113922119141,0.0804063826799393,-8.15377616882324,11.8260259628296,32.2621612548828,0.00922624487429857,274.243103027344,6.04730606079102,0.0,13.5735864639282,0.693899273872375,3.86641407012939,0.326859712600708
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%29,0.275452613830566,246.365447998047,3.52914094924927,-591.53466796875,0.167336493730545,0.399609208106995,-55.880485534668,0.0,0.724547386169434,-0.959479987621307,370.150482177734,-0.0906391590833664,169.820938110352,0.600390791893005,34.070484161377,151.888229370117,123.785049438477,-364.690582275391,1.44156575202942,-34.4512100219727,228.203689575195,89.9509735107422,0.0552629381418228,446.695007324219,547.927490234375,7.0,41.1020660400391,21.0049953460693,27.6799335479736,0.14510703086853
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0582663230597973,98.0717163085938,10.0125293731689,-58.4574012756348,0.208197668194771,0.289577931165695,-9.68032264709473,4.95579671859741,0.941733658313751,-0.172608107328415,240.599533081055,-0.0285832416266203,19.7331295013428,0.710422039031982,14.4298057556152,33.2140731811523,142.527801513672,-19.7978420257568,0.423459768295288,-3.2784469127655,81.4841384887695,24.11012840271,0.0426071174442768,318.938110351562,48.5700798034668,1.0,19.4211368560791,4.88696050643921,9.17886257171631,0.507396936416626
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.411777257919312,122.400680541992,12.5401992797852,-114.760925292969,0.298696279525757,0.407701432704926,-28.6005458831787,3.21260952949524,0.588222742080688,-0.382254332304001,177.820693969727,-0.095264859497547,123.624328613281,0.592298567295074,19.6670379638672,36.7472991943359,55.4200096130371,-34.4536819458008,0.55532968044281,-8.5864953994751,53.385570526123,48.2675857543945,0.0655084550380707,176.597045898438,50.0534591674805,3.0,11.317964553833,5.90446519851685,7.38203477859497,0.34726619720459
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,0.0384865365922451,365.000610351562,7.13542079925537,-367.298370361328,0.125786408782005,0.602276384830475,-39.454776763916,0.78325092792511,0.961513459682465,-0.606067836284637,241.034439086914,-0.0651031211018562,23.3241901397705,0.397723585367203,17.3468894958496,221.203170776367,-123.966178894043,-222.595687866211,0.400227338075638,-23.9109783172607,146.075317382812,56.8016662597656,0.0286235734820366,582.710876464844,146.994903564453,0.0,33.6535491943359,10.5128231048584,11.6644487380981,0.305923640727997
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InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0932144373655319,166.924530029297,7.86263370513916,-156.606750488281,0.211747899651527,0.490531027317047,-23.8230991363525,1.47833919525146,0.906785547733307,-0.460210800170898,173.368988037109,-0.0700075030326843,31.7202682495117,0.509468972682953,9.53669929504395,56.803337097168,6.44445371627808,-53.2922630310059,0.477978140115738,-8.10684585571289,58.9963417053223,33.3597984313965,0.0280249211937189,308.5732421875,55.3497161865234,3.0,17.853551864624,3.245276927948,9.8664493560791,0.293685853481293
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.0,184.446334838867,1.06663501262665,-145.361190795898,0.0791637524962425,0.365308046340942,-8.5351619720459,1.0157333612442,1.0,-0.287897348403931,320.459991455078,-0.0169044453650713,0.0,0.634691953659058,15.8543281555176,93.1281280517578,136.013656616211,-73.3937911987305,0.500197410583496,-4.30945730209351,161.802276611328,24.3894901275635,0.0314005352556705,504.906341552734,127.515525817871,0.0,45.8686866760254,8.00495052337646,17.4913120269775,0.0776126235723495
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.0915903225541115,231.568222045898,9.82738494873047,-252.57373046875,0.173182725906372,0.514742076396942,-30.1312656402588,7.16809415817261,0.908409655094147,-0.561434209346771,218.304107666016,-0.0669773668050766,41.2039527893066,0.485257893800735,20.942211151123,104.176139831543,-13.2641229629517,-113.625930786133,0.52927553653717,-13.5552225112915,98.2089767456055,51.0734786987305,0.0465514548122883,408.668365478516,107.117485046387,2.0,29.6451377868652,9.42132186889648,14.0348634719849,0.259665191173553
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