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

SMILES,VP-3,khs.ssssC,khs.ssO,ATSm5,ATSc1,MDEO-22,VP-4,ATSc2,VP-5,C1SP2,khs.aasC,ATSc3,khs.ssCH2,Kier1,C2SP2,ATSc4,khs.ssS,ATSp1,Kier2,C1SP3,VP-6,C2SP3,ATSc5,khs.sCl,ATSp2,MDEN-33,Kier3,VP-7,WPATH,MDEC-12,ATSp3,MDEC-33,SCH-5,MDEC-13,SCH-6,SPC-4,SP-0,ATSp5,SCH-7,khs.ddsN,SPC-5,Zagreb,SPC-6,khs.dO,khs.dsN,khs.sssN,SP-2,MDEO-11,SP-3,VPC-4,MDEO-12,VC-3,VPC-5,SP-4,ECCEN,khs.sssCH,VC-4,VCH-5,SP-5,VPC-6,VCH-6,fragC,SP-6,khs.aaCH,MDEN-22,VC-5,MDEC-22,VCH-7,SP-7,TopoPSA,ATSm1,MDEN-23,WPOL,ATSm2,MDEC-23,VP-0,SC-3,ATSm3,VP-1,SC-4,VP-2,khs.sOH,ATSm4,SC-5
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.65868926048279,0.0,0.0,6.0,0.0,0.0,1.13290584087372,0.0,0.756600141525269,0.0,0.0,0.0,0.0,6.69421482086182,8.0,0.0,0.0,575.871765136719,2.93877553939819,0.0,0.303561210632324,0.0,0.0,0.0,650.17529296875,0.0,1.38271605968475,0.153877794742584,109.0,0.0,835.183166503906,1.0,0.0,0.0,0.16666667163372,0.942809045314789,6.81155490875244,303.666290283203,0.235702261328697,0.0,1.5,50.0,1.88561809062958,0.0,0.0,0.0,4.08907318115234,0.0,3.46632647514343,0.38490018248558,0.0,0.16666667163372,0.5,2.85758924484253,90.0,0.0,0.0,0.0,2.31649661064148,0.513200223445892,0.0555555559694767,271.0,1.14011943340302,8.0,0.0,0.0277777779847383,11.6786317825317,0.0641500279307365,0.70412415266037,0.0,10.0,0.0,12.0,11.0,8.59655952453613,5.61880207061768,0.333333343267441,14.0,3.40470051765442,0.0,2.34715056419373,0.0,12.0,0.0833333358168602
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,2.50821900367737,0.0,0.0,31.497220993042,0.487411707639694,0.0,1.85244131088257,-0.289541035890579,0.960562527179718,1.0,4.0,0.0506628677248955,0.0,13.4320983886719,0.0,0.0501368045806885,0.0,964.811218261719,5.76000022888184,3.0,0.578781843185425,4.0,-0.079084500670433,0.0,1113.06127929688,0.0,3.48444437980652,0.337810784578323,564.0,0.458566069602966,1510.98107910156,3.38654565811157,0.235702261328697,1.34123075008392,0.287457466125488,2.53411293029785,12.4138488769531,1108.84631347656,0.464041620492935,1.0,3.46912670135498,86.0,3.8432080745697,2.0,1.0,0.0,7.64593553543091,0.512992799282074,5.50974941253662,0.678539156913757,0.75394743680954,0.435922205448151,0.961624503135681,4.50890254974365,270.0,0.0,0.0,0.113077633082867,2.92683410644531,0.836791634559631,0.107108667492867,353.079986572266,2.2708842754364,3.0,0.5,0.0239986199885607,1.31037068367004,0.111772589385509,1.42817711830139,132.679992675781,27.3055934906006,0.338061690330505,20.0,24.2737045288086,5.87101554870605,9.4703950881958,1.44570577144623,35.7953948974609,5.38387537002563,0.0,3.9058837890625,1.0,27.7674541473389,0.25
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,2.28494334220886,0.0,1.0,23.7369327545166,0.573145031929016,0.200000002980232,1.39404094219208,-0.437883675098419,0.774913728237152,1.0,2.0,0.233544304966927,1.0,16.3718814849854,5.0,-0.115356504917145,0.0,948.643920898438,7.85204076766968,1.0,0.418258160352707,0.0,0.0390556156635284,0.0,1058.93017578125,0.090909093618393,5.37890625,0.229227945208549,994.0,1.5201199054718,1366.640625,1.67667174339294,0.235702261328697,1.14585161209106,0.318041384220123,2.52706789970398,14.5351696014404,979.227478027344,0.419897556304932,1.0,2.96062827110291,98.0,3.2269389629364,2.0,1.0,1.0,8.77682495117188,0.5,6.30985593795776,0.579329073429108,0.81649661064148,0.587926506996155,0.566222429275513,4.72464942932129,416.0,1.0,0.0,0.0634834766387939,3.35837769508362,0.466391086578369,0.0650428757071495,916.090026855469,2.2778594493866,2.0,1.65096366405487,0.00878410506993532,3.02566862106323,0.0592920705676079,1.40636730194092,,24.8978157043457,1.15010142326355,22.0,25.1247692108154,7.10510301589966,11.06849193573,1.5206207036972,34.3656005859375,5.84202003479004,0.0,4.28437471389771,0.0,27.0650539398193,0.16666667163372
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,4.38945341110229,0.0,0.0,51.1818656921387,0.142714470624924,0.0,2.48529291152954,-0.0231912191957235,1.57658743858337,0.0,7.0,-0.0690544322133064,0.0,13.4320983886719,10.0,0.0268668755888939,0.0,1508.69165039062,5.32544374465942,0.0,0.923287570476532,0.0,0.0075004892423749,5.0,1767.8701171875,0.0,2.55999994277954,0.493792295455933,484.0,0.0,2472.03686523438,9.33325862884521,0.0,0.0,0.12359693646431,3.80681467056274,12.5769853591919,1869.2861328125,0.374108165502548,0.0,5.32990312576294,88.0,7.59777164459229,0.0,0.0,0.0,7.36788129806519,0.0,6.67738246917725,2.45212435722351,0.0,0.89687442779541,2.89048099517822,4.72052145004272,220.0,0.0,0.0,0.0,3.54300498962402,3.57990097999573,0.0448895953595638,257.049987792969,2.27921915054321,5.0,0.0,0.368599057197571,3.83851957321167,0.147867605090141,1.38600671291351,0.0,55.5637664794922,0.0,29.0,27.7586860656738,12.614465713501,12.0562181472778,1.32092034816742,45.5173721313477,6.48943424224854,0.0,5.27258253097534,0.0,75.5591125488281,0.595967054367065
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.439337313175201,0.0,1.0,0.0,0.277053087949753,0.0,0.105409257113934,-0.100388512015343,0.0,0.0,0.0,-0.0761098116636276,2.0,3.20000004768372,0.0,0.0379717871546745,0.0,108.833946228027,1.0,2.0,0.0,1.0,0.0,0.0,114.96305847168,0.0,0.639999985694885,0.0,17.0,0.0,65.0820922851562,0.0,0.0,0.0,0.0,0.20412415266037,3.69867062568665,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,1.85162401199341,0.0,0.98559856414795,0.0527046285569668,0.333333343267441,0.117851130664349,0.0,0.40824830532074,25.0,1.0,0.0,0.0,0.0,0.0,0.0,101.019996643066,0.0,0.0,0.0,0.0,0.5,0.0,0.0,32.7599983215332,6.54893827438354,0.0,2.0,5.99627590179443,2.0,2.84702563285828,0.20412415266037,3.66418385505676,1.65710175037384,0.0,1.13791596889496,1.0,3.10656094551086,0.0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.96345019340515,1.0,,35.7520942687988,0.415953427553177,0.0,1.9982715845108,-0.294875830411911,1.08343553543091,2.0,1.0,0.26962611079216,1.0,13.4320983886719,5.0,-0.326041221618652,,1080.85302734375,5.32544374465942,1.0,0.519090533256531,1.0,0.146636709570885,,1282.33203125,0.0,2.29072308540344,0.242734625935555,458.0,1.63976919651031,1854.34838867188,2.67269611358643,0.0,1.17348229885101,0.150174587965012,3.75820827484131,12.4662551879883,1560.09875488281,0.25716707110405,,7.24003458023071,88.0,8.61607551574707,,,,7.17953109741211,0.75,6.324462890625,1.46950852870941,0.0,0.551823198795319,2.1247763633728,5.65824890136719,210.0,0.0,0.0441941730678082,0.0,3.53914260864258,1.86323297023773,0.0445750132203102,628.049987792969,2.31121063232422,5.0,0.5,0.175469577312469,6.94562911987305,0.0474097840487957,1.17533838748932,82.25,20.0433826446533,0.0,31.0,19.6610164642334,7.5181999206543,9.29096126556396,1.29103946685791,29.570405960083,5.26710891723633,0.0680413842201233,3.77830338478088,,35.3180313110352,0.635379731655121
InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,1.90337264537811,0.0,0.0,24.9544887542725,0.610772609710693,0.25,1.14719223976135,-0.278917700052261,0.619544267654419,1.0,4.0,-0.194182813167572,1.0,14.4099721908569,0.0,0.37240868806839,0.0,719.282958984375,6.43787002563477,5.0,0.331766486167908,3.0,-0.220335140824318,0.0,819.378356933594,0.0,3.99583768844604,0.164282515645027,685.0,0.5,1095.91516113281,3.08133912086487,0.235702261328697,1.15627098083496,0.287457466125488,2.61357235908508,13.1209554672241,805.118530273438,0.474854648113251,1.0,3.18411183357239,90.0,3.75722193717957,2.0,1.0,0.0,7.98758363723755,0.481411129236221,5.85727643966675,0.508146584033966,1.17598414421082,0.363447725772858,0.526633381843567,4.45938396453857,313.0,0.0,0.0,0.0544331036508083,3.16453075408936,0.457096070051193,0.0568648241460323,423.089996337891,2.37397837638855,2.0,1.04004192352295,0.0205692183226347,0.965489387512207,0.0589754469692707,1.44624304771423,130.470001220703,23.3122978210449,0.512992799282074,21.0,22.9858779907227,5.45638656616211,9.23086833953857,1.44570577144623,32.6148872375488,4.83220052719116,0.0,3.27015781402588,1.0,26.7286186218262,0.25
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,2.46625971794128,1.0,0.0,22.7555408477783,0.408514112234116,0.0,1.40266084671021,-0.299251973628998,0.438556730747223,2.0,0.0,0.287440985441208,2.0,11.0769233703613,0.0,-0.339137047529221,0.0,692.318664550781,4.02216053009033,2.0,0.218388840556145,2.0,0.154155761003494,0.0,795.164123535156,0.0,1.77514791488647,0.0511667281389236,220.0,2.30940103530884,1123.52844238281,1.5,0.0,1.68686532974243,0.0481125228106976,3.49267768859863,10.0604782104492,653.085571289062,0.212378948926926,0.0,5.97511339187622,64.0,5.40539932250977,1.0,2.0,0.0,5.31894159317017,0.75,4.79122352600098,1.49885749816895,0.0,0.567601501941681,1.90012729167938,3.9022970199585,111.0,0.0,0.0625,0.0,1.65565967559814,0.969131648540497,0.0125000001862645,469.049987792969,1.22610127925873,0.0,0.5,0.120710678398609,0.5,0.0339611135423183,0.272165536880493,,16.0433826446533,0.0,23.0,14.6610174179077,2.38110160827637,7.61131620407104,1.22130084037781,22.570405960083,4.16708517074585,0.0833333358168602,2.94260811805725,2.0,27.3180313110352,0.537457466125488
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,1.20885801315308,0.0,0.0,4.02417182922363,0.134822562336922,0.0,0.734680831432343,-0.061790119856596,0.446945697069168,0.0,0.0,-0.030154749751091,4.0,6.125,0.0,0.0311528146266937,,299.339477539062,3.11111116409302,4.0,0.0788675099611282,0.0,-0.0345791764557362,,315.014465332031,0.0,1.79999995231628,0.020412415266037,64.0,0.0,353.282562255859,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,72.6786575317383,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.182246178388596,0.0,0.100000001490116,0.178445711731911,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.128867506980896,0.0559016987681389,233.039993286133,0.348461717367172,0.0,0.25,0.0,3.30192732810974,0.025000000372529,0.144337564706802,44.7000007629395,9.85443305969238,1.15470051765442,7.0,9.5781946182251,0.0,4.63110256195068,0.20412415266037,10.5505771636963,2.72213649749756,0.0,1.78531277179718,0.0,8.35654258728027,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.28393113613129,0.0,0.0,8.72638034820557,0.0605827607214451,0.0,0.726155757904053,-0.0120040671899915,0.444296807050705,0.0,3.0,-0.0129032032564282,0.0,7.11111116409302,6.0,-0.00937795545905828,0.0,496.256896972656,2.72222232818604,0.0,0.13738726079464,0.0,-0.00886305514723063,1.0,538.678894042969,0.0,1.70414197444916,0.00801875349134207,84.0,0.0,672.976928710938,1.65096366405487,0.0,0.0,0.0680413842201233,1.47827804088593,6.85337114334106,180.876937866211,0.20412415266037,0.0,1.55802857875824,42.0,2.07593297958374,0.0,0.0,0.0,3.87279200553894,0.0,2.86036610603333,0.48582935333252,0.0,0.355648905038834,0.461769163608551,1.81676292419434,67.0,0.0,0.0,0.0,1.33160018920898,0.50458174943924,0.0240562614053488,184.029998779297,0.504473328590393,3.0,0.0,0.0277777779847383,1.65096366405487,0.0550550147891045,0.0680413842201233,52.0400009155273,17.4327297210693,0.0,10.0,11.2841081619263,5.85380077362061,5.5206446647644,0.760079681873322,16.5682163238525,2.88233089447021,0.0,2.20967483520508,0.0,14.9282035827637,0.16666667163372
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.70629465579987,0.0,0.0,8.83064746856689,0.0649356469511986,0.0,0.976404905319214,-0.0352137945592403,0.649025022983551,0.0,1.0,0.0282875541597605,2.0,10.0833330154419,5.0,-0.020195335149765,0.0,561.208374023438,5.61224508285522,1.0,0.275388777256012,1.0,-0.00795106776058674,,596.182495117188,0.0,4.0,0.132806643843651,226.0,1.55299711227417,691.960754394531,0.0,0.0,0.25,0.102062076330185,0.925812005996704,8.81155490875244,378.933258056641,0.0721687823534012,0.0,0.91561895608902,52.0,0.977640509605408,1.0,1.0,1.0,4.59480619430542,0.0,3.48938250541687,0.377151131629944,0.0,0.259272485971451,0.342168807983398,2.20015907287598,148.0,0.0,0.0,0.0,1.70750749111176,0.321392446756363,0.0320750139653683,444.029998779297,0.857710719108582,5.0,0.0,0.0,9.56307411193848,0.0226804614067078,0.504431009292603,32.6699981689453,13.4944448471069,1.0,12.0,13.2458248138428,4.44554471969604,7.10364055633545,0.492799282073975,15.0520219802856,3.91025257110596,0.0,2.69850420951843,0.0,12.9965543746948,0.0
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,6.16645097732544,1.0,0.0,42.1304550170898,0.508817732334137,0.0,3.44831490516663,-0.194331899285316,2.69017839431763,2.0,0.0,-0.0395347066223621,2.0,14.4099721908569,2.0,-0.0138863427564502,1.0,1708.55078125,5.17479181289673,2.0,1.70590054988861,2.0,0.00565024605020881,4.0,2025.01196289062,0.0,2.65927982330322,1.16393792629242,567.0,0.0,2885.89379882812,4.4615421295166,0.0641500279307365,0.0,0.347716152667999,5.07260036468506,13.4996356964111,2071.3046875,0.615596115589142,0.0,5.97718906402588,96.0,8.53145694732666,2.0,0.0,1.0,8.34166049957275,0.25,6.90099382400513,5.94472932815552,0.0,2.80946946144104,5.07513189315796,4.82265472412109,235.0,3.0,0.454568654298782,0.0372678004205227,4.03859043121338,5.51774215698242,0.184332758188248,478.079986572266,2.42504143714905,0.0,0.0,1.65731203556061,3.96540641784668,0.278502225875854,1.55934536457062,385.959991455078,56.8876953125,0.0,30.0,31.5867538452148,6.99928522109985,12.8249940872192,2.13230037689209,73.2724914550781,7.62444305419922,0.20412415266037,8.20241355895996,0.0,90.4400482177734,1.06674861907959
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,3.44784903526306,0.0,0.0,47.5290069580078,0.365104496479034,0.0,2.49830198287964,-0.0350829362869263,1.74880015850067,0.0,8.0,0.0194169376045465,0.0,14.9173555374146,2.0,-0.184582933783531,0.0,1508.57116699219,5.32525968551636,0.0,0.963543474674225,8.0,-0.182518303394318,0.0,1856.923828125,0.0,2.20320010185242,0.568590462207794,670.0,0.0,2829.77001953125,20.4354267120361,0.0,0.0,0.148148149251938,4.61717653274536,14.6019296646118,2699.17749023438,0.510129749774933,0.0,8.6706075668335,112.0,14.3914127349854,2.0,0.0,0.0,9.09147071838379,0.200000002980232,8.100341796875,1.49564480781555,0.0,0.685395419597626,2.1728196144104,7.3269305229187,250.0,0.0,0.0,0.0,6.19129323959351,2.8526816368103,0.0572916679084301,776.059997558594,3.77655386924744,4.0,0.0,0.165614366531372,1.72610878944397,0.13378694653511,2.81698250770569,138.220001220703,22.9888896942139,0.0,41.0,23.3289241790771,12.835376739502,10.4352989196777,1.77215361595154,36.6578483581543,5.88431596755981,0.0,4.64628219604492,0.0,45.6509590148926,0.64494389295578
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.93882322311401,0.0,2.0,27.2384014129639,0.448450475931168,0.5,1.18412029743195,-0.232230767607689,0.802286446094513,0.0,0.0,-0.0793997123837471,2.0,8.10000038146973,0.0,0.088327907025814,0.0,649.232971191406,3.40828394889832,4.0,0.429510623216629,2.0,0.0226432234048843,0.0,689.927185058594,0.0,1.99111115932465,0.0621117502450943,121.0,0.447213590145111,836.4453125,1.65096366405487,0.117851130664349,1.5,0.151374712586403,1.4851268529892,7.56047773361206,391.256774902344,0.267528623342514,0.0,1.58329737186432,46.0,1.59039437770844,0.0,0.0,0.0,4.09142303466797,0.0,3.10194778442383,1.12669742107391,0.577350258827209,1.01856088638306,0.96075040102005,2.08992266654968,89.0,3.0,0.0,0.039283711463213,1.28006839752197,1.11569237709045,0.050458237528801,351.040008544922,0.835406422615051,0.0,0.0,0.140859037637711,0.5,0.108646027743816,0.136082768440247,38.689998626709,122.962066650391,0.0,10.0,21.2263793945312,2.94168281555176,7.94543743133545,0.70412415266037,34.8988609313965,4.50303983688354,0.0,4.28472709655762,1.0,38.2523918151855,0.16666667163372
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%2C1H3,3.32010507583618,0.0,0.0,24.660737991333,0.167921483516693,0.0,2.44508051872253,-0.0559106990695,1.68647444248199,1.0,5.0,-0.0341699831187725,1.0,13.0050001144409,8.0,0.0136532988399267,0.0,1214.70654296875,5.17479181289673,1.0,1.01064896583557,1.0,-0.0104576088488102,0.0,1457.87768554688,0.0,2.40000009536743,0.663553297519684,590.0,1.26940941810608,2120.61108398438,5.9316611289978,0.078567422926426,1.4816472530365,0.37359693646431,3.42143082618713,12.6983060836792,1520.55810546875,0.619346439838409,0.0,5.02519607543945,98.0,6.83550786972046,1.0,0.0,1.0,8.04429340362549,0.333333343267441,7.00023889541626,1.22168064117432,0.0,0.564284384250641,1.7175041437149,5.66181039810181,276.0,0.0,0.0,0.0441941730678082,4.6181435585022,1.9637246131897,0.153896108269691,783.030029296875,3.27479839324951,7.0,0.0,0.116837978363037,9.72837352752686,0.218667790293694,2.62443423271179,40.5400009155273,19.9089260101318,0.0,29.0,21.2179279327393,17.9952964782715,10.0512342453003,1.29794895648956,31.0482978820801,5.87382888793945,0.0,4.50619506835938,1.0,31.4352073669434,0.480313450098038
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%2C1-4H3,5.35370397567749,0.0,2.0,43.9776573181152,0.544975399971008,0.200000002980232,3.17791032791138,-0.3643958568573,2.07339024543762,2.0,2.0,0.196051120758057,10.0,26.0357151031494,4.0,-0.035453774034977,0.0,1593.48608398438,15.7889270782471,6.0,1.06930863857269,8.0,-0.322182655334473,0.0,1729.32397460938,0.0,10.053539276123,0.457961708307266,2388.0,8.30852031707764,2116.28857421875,5.00828838348389,0.0,3.53208184242249,0.0833333358168602,2.93108129501343,20.777811050415,2128.32373046875,0.096225045621395,0.0,4.20715475082397,124.0,5.50676584243774,2.0,0.0,0.0,10.5544385910034,0.200000002980232,8.48372745513916,1.36898148059845,1.26491105556488,0.635919213294983,1.51242673397064,6.11735105514526,690.0,2.0,0.0,0.0,4.73459577560425,1.42923772335052,0.0277777779847383,3600.0400390625,2.94688487052917,4.0,0.0,0.0448895953595638,16.3074645996094,0.0277777779847383,1.70861983299255,52.5999984741211,31.0978755950928,0.0,38.0,29.9925518035889,19.6782150268555,18.1681632995605,1.15181839466095,37.5414886474609,10.9991140365601,0.0,7.57551145553589,0.0,42.6492881774902,0.248005643486977
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,3.40361046791077,0.0,0.0,17.3366813659668,0.133217498660088,0.0,2.51868653297424,-0.104584738612175,1.50659394264221,0.0,2.0,0.0515047647058964,1.0,10.5155553817749,5.0,-0.00813751015812159,1.0,1016.06811523438,4.67999982833862,1.0,0.904206097126007,1.0,0.00181239494122565,0.0,1159.12255859375,0.0,2.53439998626709,0.471527725458145,316.0,0.0,1536.21325683594,2.18224716186523,0.117851130664349,0.0,0.234708055853844,1.79574406147003,9.96625518798828,940.0625,0.359116762876511,0.0,2.40597558021545,70.0,2.81221532821655,0.0,0.0,0.0,5.86735773086548,0.0,4.88631916046143,0.96927696466446,0.0,0.471288859844208,1.34551644325256,3.66984391212463,199.0,2.0,0.0,0.144337564706802,2.75011658668518,1.3109050989151,0.172115340828896,659.049987792969,1.85044085979462,4.0,0.5,0.0340206921100616,4.25141477584839,0.193159401416779,0.997713088989258,105.199996948242,21.5677051544189,0.0,17.0,19.3642997741699,9.28654956817627,8.5506534576416,0.826132595539093,27.0876274108887,5.53479862213135,0.0,4.40403032302856,0.0,22.1403484344482,0.0833333358168602
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,4.83308792114258,0.0,2.0,45.5007095336914,0.588057518005371,0.090909093618393,3.47943186759949,-0.277344197034836,2.28589010238647,1.0,7.0,-0.0490234531462193,1.0,18.7810649871826,8.0,-0.0712273344397545,0.0,1831.62060546875,8.13148307800293,3.0,1.43611574172974,0.0,0.132629066705704,0.0,2151.85913085938,0.0,4.06559991836548,0.88162910938263,1419.0,3.27204895019531,3052.03735351562,7.65446805953979,0.096225045621395,6.7122049331665,0.315235257148743,4.33941173553467,17.267219543457,2507.6748046875,0.642931520938873,0.0,6.55996513366699,126.0,8.71617889404297,1.0,0.0,0.0,10.2978897094727,0.0,9.13009738922119,1.83377695083618,0.308606714010239,0.881479382514954,2.49008822441101,7.33065891265869,513.0,1.0,0.0,0.0360843911767006,5.54295110702515,2.80936861038208,0.113149493932724,1657.06994628906,3.82479858398438,4.0,0.814325273036957,0.151469692587852,2.40337419509888,0.189652025699615,2.61286687850952,93.4100036621094,33.5311241149902,0.0,39.0,34.2214508056641,11.2818155288696,14.632926940918,1.67072820663452,46.4125518798828,8.38192462921143,0.0,6.5065655708313,0.0,51.0500640869141,0.472201973199844
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.161535024642944,0.0,0.0,-0.105048194527626,0.0,0.0,0.0,0.0242806822061539,1.0,3.0,0.0,0.0,0.0,44.1005363464355,2.0,0.0,0.0,0.0,0.0,1.0,30.7144584655762,0.0,0.0,0.0,4.0,0.0,11.5047273635864,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.2147979736328,0.0,0.0,4.533522605896,0.0,2.21896457672119,0.0,4.66901445388794,1.06904494762421,0.0,0.303045749664307,0.0,0.0,0.0
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,7.10047435760498,2.0,0.0,48.4770889282227,0.735583603382111,0.0,5.82190704345703,-0.513915777206421,4.50700235366821,2.0,4.0,0.177283003926277,0.0,29.5544185638428,13.0,0.0135939018800855,0.0,1874.59851074219,12.69753074646,4.0,3.24103736877441,0.0,-0.0489122979342937,0.0,2345.3486328125,0.0,10.0017232894897,2.38859844207764,4426.0,3.41147565841675,3711.65356445312,2.6993362903595,0.0721687823534012,1.35937869548798,0.459775775671005,6.61532211303711,15.5351696014404,3001.29565429688,1.06862235069275,0.0,10.8521718978882,182.0,14.6849966049194,0.0,3.0,0.0,10.2627420425415,0.0,9.7725429534912,4.29852485656738,0.0,1.56142044067383,7.0228099822998,8.03020572662354,923.0,0.0,0.141590550541878,0.0721687823534012,6.55419063568115,9.25261974334717,0.347061187028885,2174.10009765625,5.0547513961792,8.0,2.94168281555176,0.726252615451813,18.7284889221191,0.712453961372375,3.95161271095276,40.4599990844727,45.4522171020508,0.0,50.0,41.8478088378906,20.1678562164307,13.1785202026367,2.3372950553894,68.5800476074219,8.50334453582764,0.227062076330185,7.79806137084961,0.0,59.6956214904785,1.22124040126801
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.89285707473755,2.0,0.0,0.0,0.292480915784836,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,-0.146240457892418,0.0,8.0,0.0,0.109680347144604,0.0,708.911071777344,1.75,2.0,0.0,0.0,0.0,6.0,771.783020019531,0.0,2.22222232818604,0.0,58.0,0.0,998.993408203125,0.0,0.0,0.0,0.0,4.5,7.0,0.0,0.0,0.0,1.5,38.0,0.0,0.0,0.0,0.0,4.5,0.0,2.25,6.56038331985474,0.0,3.38643431663513,2.47959184646606,0.0,34.0,0.0,0.728931486606598,0.0,0.0,0.0,0.0,7.05999994277954,0.0,0.0,0.0,3.7193877696991,0.0,0.0,0.0,0.0,54.2765197753906,0.0,9.0,18.7104244232178,0.0,7.80336046218872,2.5,69.986946105957,3.65168023109436,0.5,5.55798292160034,0.0,78.4147796630859,2.25
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,1.01174747943878,0.0,0.0,7.32864665985107,0.254600375890732,0.0,0.499932050704956,-0.126329034566879,0.210909992456436,1.0,0.0,0.0493883118033409,3.0,10.0,0.0,-0.0204417463392019,0.0,313.257110595703,5.76000022888184,1.0,0.112309105694294,2.0,-0.0723515152931213,,309.374664306641,0.0,7.0,0.0123475287109613,146.0,1.04004192352295,320.277740478516,0.0,0.0,0.200000002980232,0.0,0.78147441148758,7.98312759399414,182.89128112793,0.0,0.0,0.55258584022522,38.0,0.34552201628685,2.0,1.0,1.0,3.83817052841187,0.650697648525238,2.17532134056091,0.203378573060036,0.0,0.205971077084541,0.143810361623764,1.07868528366089,98.0,0.0,0.0,0.0,0.581224262714386,0.0786566063761711,0.0,271.049987792969,0.485702246427536,0.0,0.0,0.0,2.38110160827637,0.0,0.16666667163372,69.9700012207031,13.0433835983276,1.0,8.0,10.910008430481,1.65096366405487,5.77945756912231,0.696923434734344,12.4906749725342,2.92729997634888,0.0,1.96019756793976,1.0,9.660737991333,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.881731867790222,0.0,,2.66418385505676,0.121545106172562,0.0,0.464163094758987,-0.0249763056635857,0.259390205144882,0.0,2.0,-0.0598856881260872,0.0,6.125,6.0,0.0249763056635857,,310.432037353516,2.51999998092651,0.0,0.0496903993189335,0.0,-0.000886865018401295,,331.359985351562,0.0,1.48760330677032,0.00555555569007993,60.0,0.0,393.240386962891,1.0,0.0,0.0,0.0833333358168602,1.13807117938995,5.98312759399414,60.4979057312012,0.16666667163372,,1.04044008255005,36.0,1.13807117938995,,,,3.23902487754822,0.333333343267441,2.54033637046814,0.206806227564812,0.0,0.129099443554878,0.16243277490139,1.50166130065918,54.0,0.0,0.0,0.0,1.02437734603882,0.137870818376541,0.0277777779847383,140.020004272461,0.333333343267441,4.0,0.0,0.0166666675359011,3.96540641784668,0.0248451996594667,0.0833333358168602,40.4599990844727,9.54893779754639,0.0,8.0,8.66418361663818,4.29827976226807,4.20382833480835,0.471404522657394,11.3283681869507,2.27456378936768,0.0,1.48871433734894,,10.1028366088867,0.16666667163372
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,5.6417179107666,1.0,2.0,47.5783386230469,0.83043783903122,0.200000002980232,3.62765455245972,-0.424937665462494,1.82625269889832,2.0,0.0,-0.018900953233242,4.0,23.2806129455566,2.0,0.0220991708338261,0.0,1697.35424804688,9.66686534881592,8.0,1.16705667972565,4.0,-0.0283710695803165,0.0,1977.16955566406,0.0,4.95074367523193,0.780718088150024,1953.0,4.42018032073975,2803.11279296875,7.24357318878174,0.19245009124279,7.87068605422974,0.383276641368866,7.19047498703003,20.353006362915,2305.40551757812,0.594116032123566,0.0,10.1089773178101,138.0,10.0242471694946,2.0,0.0,1.0,11.7646322250366,1.04591155052185,10.2597179412842,3.07395648956299,1.77620780467987,1.3501250743866,3.78436970710754,7.22895383834839,554.0,4.0,0.0372678004205227,0.127240225672722,4.14679431915283,3.11620116233826,0.225366085767746,2779.07006835938,3.14630675315857,0.0,0.0,0.470562428236008,4.49389934539795,0.301487296819687,2.45596694946289,96.3000030517578,32.0068016052246,0.0,45.0,31.1552925109863,12.5630760192871,16.767162322998,2.46021509170532,47.1987838745117,9.4694938659668,0.096225045621395,7.65508651733398,2.0,54.3528060913086,1.49619376659393
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,3.69674801826477,0.0,0.0,37.2655754089355,0.300285905599594,0.0,2.91090154647827,-0.157956093549728,1.92537701129913,2.0,5.0,0.075736828148365,1.0,14.9173555374146,8.0,-0.106043800711632,0.0,1443.34301757812,6.01171875,2.0,1.1491014957428,1.0,0.0587508380413055,0.0,1746.09008789062,0.0,2.72000002861023,0.746712982654572,733.0,2.62908172607422,2573.46508789062,8.72006130218506,0.078567422926426,3.995924949646,0.363402307033539,3.550696849823,14.2756567001343,2291.22631835938,0.623909473419189,0.0,6.73499441146851,108.0,8.92454242706299,2.0,0.0,1.0,8.93194484710693,0.25,7.3015193939209,1.44852340221405,0.0,0.637813568115234,2.28156542778015,6.89478397369385,276.0,0.0,0.0,0.0441941730678082,5.19998979568481,2.64270901679993,0.150477677583694,989.030029296875,3.65280485153198,7.0,0.0,0.160414382815361,9.68753623962402,0.222629010677338,2.8314642906189,37.3800010681152,21.9089260101318,0.0,34.0,23.1627388000488,18.7352771759033,11.5122690200806,1.48877549171448,34.4358558654785,6.60754251480103,0.0,5.01062250137329,0.0,35.8269233703613,0.502291202545166
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.9888436794281,0.0,,13.9962759017944,0.0548681356012821,0.0,1.3354606628418,-0.0177934914827347,0.861140131950378,0.0,3.0,-0.00858548190444708,0.0,9.55102062225342,10.0,-0.00100874260533601,,761.106994628906,4.48148155212402,0.0,0.345625728368759,0.0,-4.63296273665037e-05,,861.534057617188,0.0,2.26843094825745,0.18893301486969,240.0,0.0,1113.91076660156,2.38110160827637,0.0,0.0,0.185395404696465,1.44017744064331,9.09601211547852,706.953125,0.190371423959732,,2.34362530708313,64.0,3.05891346931458,,,,5.32368564605713,0.0,4.43315410614014,0.491756230592728,0.0,0.220051839947701,0.650328814983368,3.60758376121521,151.0,0.0,0.0,0.0,2.79330086708069,0.685604989528656,0.0598527938127518,420.010009765625,1.37313032150269,9.0,0.0,0.0426901616156101,12.4071960449219,0.0423489958047867,0.885919213294983,20.2299995422363,13.7744693756104,0.0,17.0,14.3320922851562,11.3998241424561,7.14336585998535,0.538451671600342,18.6641845703125,4.21164083480835,0.0,2.88317441940308,,17.9962768554688,0.164266422390938
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.18570220470428,0.0,0.0,7.39401006698608,0.128436282277107,0.0,0.635264992713928,-0.0649667978286743,0.346842378377914,2.0,1.0,0.0126920975744724,1.0,6.125,2.0,-0.046887319535017,0.0,378.303131103516,3.11111116409302,1.0,0.104142971336842,0.0,0.050220463424921,1.0,392.944763183594,0.0,1.79999995231628,0.0398409552872181,64.0,0.0,439.270172119141,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,117.465454101562,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,0.0,0.0,0.0,2.91228413581848,0.0,2.30209517478943,0.254376620054245,0.0,0.117851130664349,0.237054884433746,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.149319648742676,0.0248451996594667,140.020004272461,0.348461717367172,4.0,0.0,0.0,4.94145393371582,0.0175682101398706,0.144337564706802,,16.0727424621582,0.0,7.0,10.2841081619263,3.49413561820984,5.09761476516724,0.20412415266037,11.2841081619263,2.91575193405151,0.0,1.76216542720795,0.0,11.2358455657959,0.0
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,4.33593511581421,0.0,1.0,40.1584091186523,0.653517544269562,0.0,3.27443957328796,-0.380833715200424,2.04104924201965,0.0,0.0,0.119103193283081,3.0,13.9591836929321,0.0,-0.21305239200592,0.0,1373.50537109375,5.41311120986938,4.0,1.35427641868591,4.0,0.263420313596725,0.0,1654.8076171875,0.0,2.49215793609619,0.760173320770264,671.0,0.0,2422.205078125,7.26615476608276,0.19245009124279,0.0,0.454530030488968,3.59046268463135,13.568549156189,1876.48706054688,0.808083415031433,0.0,6.02878427505493,104.0,7.78564262390137,0.0,0.0,1.0,8.49987030029297,0.25,7.32745742797852,1.82831072807312,0.666666686534882,0.838446617126465,2.62056612968445,6.4482626914978,292.0,6.0,0.0,0.108260184526443,4.59021759033203,2.96916842460632,0.20024074614048,1258.08996582031,3.52473711967468,0.0,1.14471423625946,0.177353382110596,0.843432664871216,0.313969641923904,2.28035736083984,154.220001220703,29.2511005401611,1.19055080413818,30.0,25.660005569458,7.08457851409912,11.1769514083862,1.50166130065918,40.1263198852539,6.84737682342529,0.0,5.6267409324646,2.0,41.2104454040527,0.393228679895401
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.837936818599701,0.0,1.0,4.88103008270264,0.346346616744995,0.0,0.459378451108932,-0.255623072385788,0.106544405221939,0.0,0.0,0.192991003394127,2.0,6.125,0.0,-0.156677961349487,0.0,216.992462158203,2.51999998092651,2.0,0.025000000372529,0.0,0.0461367107927799,0.0,236.928314208984,0.0,1.25,0.00340206897817552,61.0,0.0,289.521301269531,0.0,0.117851130664349,0.0,0.201184466481209,1.06903564929962,5.98312759399414,45.0775375366211,0.16666667163372,0.0,1.40829122066498,36.0,0.735702276229858,2.0,1.0,1.0,3.07651543617249,0.25,2.56349611282349,0.205973833799362,0.70710676908493,0.107978478074074,0.200123250484467,1.82872819900513,51.0,0.0,0.0,0.0456435456871986,0.664557635784149,0.0596225038170815,0.0390463136136532,88.0500030517578,0.25,0.0,0.0,0.0117851132526994,1.0,0.0166666675359011,0.0833333358168602,58.9700012207031,11.0433835983276,1.0,7.0,10.2421007156372,1.0,4.03338575363159,0.402368932962418,13.2655143737793,2.11933207511902,0.0,1.31916093826294,0.0,9.60148525238037,0.117851130664349
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InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,2.64204287528992,0.0,0.0,16.4956665039062,0.082837276160717,0.0,1.50930058956146,-0.00804583262652159,0.925346910953522,0.0,5.0,-0.0300188530236483,0.0,13.4320983886719,10.0,-0.000611513911280781,0.0,1000.01885986328,6.25,2.0,0.398022681474686,0.0,-0.0243281088769436,0.0,1117.15637207031,0.0,3.72889423370361,0.170988291501999,570.0,3.06061792373657,1447.97314453125,3.19322633743286,0.0,3.05521059036255,0.151374712586403,2.53423357009888,12.2507123947144,881.951782226562,0.326454192399979,0.0,2.9505307674408,84.0,3.73431468009949,0.0,2.0,0.0,7.23281669616699,0.0,5.94160413742065,0.931197345256805,0.0,0.51109379529953,0.869828402996063,4.19293594360352,280.0,0.0,0.0,0.0,3.29048871994019,0.863490998744965,0.0518340393900871,817.030029296875,1.90671277046204,7.0,1.0,0.0853803232312202,5.99731492996216,0.0889038145542145,1.12100303173065,50.7400016784668,18.079963684082,0.0,23.0,18.8585433959961,10.9420738220215,10.0132293701172,1.07789754867554,25.3294811248779,5.50127267837524,0.0,4.02737760543823,0.0,24.9942226409912,0.284517794847488
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,1.55059254169464,0.0,1.0,16.5420475006104,0.33426496386528,0.0,0.87500262260437,-0.267100095748901,0.42969337105751,0.0,0.0,0.214601621031761,5.0,13.0,0.0,-0.166394397616386,0.0,484.14404296875,8.59171581268311,4.0,0.238839402794838,3.0,0.0677917003631592,0.0,486.997894287109,0.0,6.12244892120361,0.10501516610384,290.0,2.81280064582825,520.349060058594,0.0,0.0,0.471404522657394,0.0,1.06903564929962,10.1044483184814,440.531280517578,0.0,0.0,1.45710682868958,50.0,1.3148478269577,2.0,1.0,1.0,4.43006896972656,0.25,3.25160050392151,0.205973833799362,0.70710676908493,0.107978478074074,0.222784593701363,2.23858118057251,159.0,0.0,0.0,0.0,1.11214172840118,0.194541275501251,0.0,628.049987792969,0.689826428890228,0.0,0.0,0.0117851132526994,3.9779007434845,0.0,0.344913214445114,58.9700012207031,16.0433826446533,1.0,14.0,14.2421007156372,1.67081260681152,8.15470600128174,0.402368932962418,16.2655143737793,4.53354597091675,0.0,2.61081862449646,0.0,17.2659473419189,0.117851130664349
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.1033102273941,0.0,0.0,8.38411331176758,0.129176154732704,0.0,0.586996495723724,-0.0840424373745918,0.327829211950302,2.0,1.0,0.0639663711190224,0.0,8.10000038146973,3.0,-0.0721288770437241,0.0,407.864532470703,4.0,0.0,0.0999727174639702,0.0,0.040455088019371,0.0,438.403015136719,0.0,2.28571438789368,0.0402100346982479,121.0,1.01626551151276,523.205505371094,0.0,0.0,0.5,0.102062076330185,1.08925569057465,7.39734125137329,231.847549438477,0.0589255653321743,0.0,1.33925569057465,44.0,1.37377345561981,1.0,1.0,1.0,3.78362226486206,0.0,3.09851837158203,0.293502807617188,0.0,0.157735019922256,0.26573771238327,2.03653573989868,90.0,0.0,0.0,0.0,1.41711032390594,0.210975825786591,0.0248451996594667,199.039993286133,0.569035589694977,4.0,0.333333343267441,0.0258198883384466,3.96540641784668,0.0111111113801599,0.319035589694977,0.0,11.8544330596924,1.41421353816986,11.0,11.5781946182251,2.14913988113403,5.55928993225098,0.402368932962418,13.7443799972534,2.82387542724609,0.0,1.79319286346436,0.0,12.8550987243652,0.117851130664349
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InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,2.50690865516663,0.0,0.0,16.9971122741699,0.0679397881031036,0.0,1.50863575935364,-0.0140925543382764,1.04163086414337,0.0,6.0,-0.0334786921739578,0.0,12.4567470550537,10.0,0.0145832905545831,0.0,1051.61157226562,5.10416650772095,0.0,0.531730711460114,0.0,0.00270501663908362,0.0,1207.34753417969,0.0,2.83111119270325,0.264090657234192,440.0,0.0,1646.71838378906,5.26933193206787,0.0,0.0,0.136082768440247,3.11453151702881,11.7067422866821,1076.45288085938,0.350732952356339,0.0,3.48781371116638,82.0,4.9586329460144,0.0,0.0,0.0,7.05539989471436,0.0,5.94414329528809,0.936467051506042,0.0,0.5,0.945904433727264,4.03467750549316,230.0,0.0,0.0,0.0,3.39886808395386,1.09223628044128,0.0481125228106976,721.039978027344,2.18593811988831,6.0,0.0,0.0833333358168602,5.46963167190552,0.0796118155121803,1.32471287250519,104.080001831055,17.4399528503418,0.0,24.0,17.6647415161133,15.0080585479736,8.77350234985352,1.27614235877991,25.3294811248779,4.88076829910278,0.0,3.6873927116394,0.0,26.0494575500488,0.416666656732559
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InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.44792556762695,0.0,0.0,3.83036923408508,0.0583950057625771,0.0,0.95886468887329,-0.0322024784982204,0.632076680660248,0.0,0.0,0.0296408515423536,5.0,6.125,0.0,-0.0211913622915745,0.0,311.324554443359,3.11111116409302,2.0,0.111535504460335,3.0,-0.00503975944593549,,327.308410644531,0.0,1.79999995231628,0.0288675129413605,64.0,0.0,366.583984375,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,75.7559509277344,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.182246178388596,0.0,0.100000001490116,0.207735031843185,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.182246178388596,0.079056940972805,268.029998779297,0.348461717367172,0.0,0.0,0.0,6.08364343643188,0.0353553406894207,0.144337564706802,32.6699981689453,9.49444484710693,1.0,7.0,9.24582481384277,0.0,4.83820915222168,0.20412415266037,10.218207359314,3.01502966880798,0.0,2.09597301483154,0.0,8.16273975372314,0.0
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.735937893390656,0.0,0.0,2.66418385505676,0.262317299842834,0.0,0.402544885873795,-0.106095008552074,0.107501164078712,0.0,1.0,-0.0934500396251678,1.0,5.14285707473755,0.0,0.107042357325554,0.0,228.301025390625,2.34375,2.0,0.0248451996594667,3.0,-0.0386559516191483,0.0,239.709121704102,0.0,1.1851851940155,0.0,43.0,0.0,272.952056884766,0.0,0.144337564706802,0.0,0.102062076330185,0.492799282073975,5.11288404464722,45.4687423706055,0.102062076330185,0.0,0.594861328601837,30.0,0.20412415266037,0.0,0.0,0.0,2.55873084068298,0.0,2.05209517478943,0.133492842316628,0.333333343267441,0.0833333358168602,0.126366481184959,1.41861128807068,44.0,0.0,0.0,0.039283711463213,0.492799282073975,0.0248451996594667,0.0277777779847383,127.019996643066,0.20412415266037,3.0,0.0,0.0,3.30192732810974,0.0124225998297334,0.0,33.3699989318848,8.54893779754639,0.0,4.0,7.99627590179443,2.82842707633972,3.7946195602417,0.20412415266037,9.32836818695068,2.06494927406311,0.0,1.23747742176056,1.0,5.10656118392944,0.0
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InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,3.85719609260559,0.0,0.0,22.99338722229,0.323306083679199,0.0,2.66695809364319,-0.326708167791367,1.92078721523285,0.0,0.0,0.432383269071579,3.0,9.2421875,0.0,-0.347378015518188,0.0,658.260437011719,2.56790113449097,6.0,1.20468366146088,3.0,0.0576184168457985,0.0,830.572814941406,1.5,1.22222220897675,0.458294034004211,277.0,2.44297575950623,897.658264160156,0.75,0.353553384542465,3.07795667648315,1.28617906570435,3.12415623664856,10.0854215621948,901.077575683594,2.73115706443787,0.0,5.51616716384888,86.0,7.33290529251099,1.0,0.0,3.0,6.824462890625,0.0,5.01814985275269,1.86773252487183,0.0,1.13975882530212,2.75216841697693,3.77942204475403,145.0,3.0,0.0245071537792683,0.367607325315475,2.55213809013367,3.69058609008789,0.90119993686676,974.049987792969,1.49578189849854,0.0,0.0,0.207752674818039,0.75,1.61390435695648,0.569035589694977,35.9099998474121,21.504846572876,0.0,21.0,25.4545764923096,3.57165241241455,9.27441596984863,1.65688526630402,30.7119560241699,5.8545241355896,0.096225045621395,5.5693998336792,0.0,29.7232933044434,0.526099443435669
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InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.61237245798111,1.0,1.0,0.0,0.168171614408493,0.0,0.0,-0.0867317318916321,0.0,0.0,0.0,-0.0128095149993896,0.0,6.0,0.0,0.0154554387554526,0.0,208.438781738281,1.63265311717987,3.0,0.0,0.0,0.0,0.0,198.32487487793,0.0,5.33333349227905,0.0,28.0,0.0,230.946090698242,0.0,0.0,0.0,0.0,1.06066012382507,5.207106590271,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,2.91421365737915,0.0,1.06066012382507,0.61237245798111,0.0,1.11237239837646,0.20412415266037,0.0,24.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,259.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,6.77446889877319,0.0,3.0,5.66418409347534,0.0,4.90824842453003,1.56066012382507,7.99627590179443,2.11237239837646,0.353553384542465,2.31649661064148,0.0,3.0,0.0
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.0,0.0,0.00335499970242381,0.0,0.0,-0.00190073996782303,0.0,1.0,0.0,0.000223240029299632,0.0,4.0,0.0,0.0,0.0,124.397674560547,1.33333337306976,2.0,0.0,0.0,0.0,0.0,101.47240447998,0.0,,0.0,9.0,0.0,83.0596542358398,0.0,0.0,3.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,109.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,0.0,3.20710682868958,0.577350258827209,3.0,1.35355341434479,0.0,1.20710682868958,0.0,0.0,0.0
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InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.982183933258057,0.0,0.0,13.1548585891724,0.307690382003784,0.0,0.467294007539749,-0.191014602780342,0.165347322821617,0.0,0.0,0.0798303931951523,3.0,11.0,0.0,-0.0298642683774233,0.0,375.6611328125,6.69421482086182,4.0,0.070295438170433,0.0,-0.0459855310618877,0.0,381.028472900391,0.0,4.44444465637207,0.0198938716202974,176.0,0.965489387512207,415.246032714844,0.0,0.0,0.333333343267441,0.0,1.11785113811493,8.69023418426514,290.23193359375,0.0,0.0,1.50592231750488,42.0,1.0648478269577,1.0,2.0,1.0,3.69608855247498,0.577757060527802,2.86651206016541,0.246069297194481,0.0,0.115432038903236,0.238944873213768,1.85521471500397,107.0,0.0,0.0,0.0,0.724344193935394,0.141161993145943,0.0,331.059997558594,0.333333343267441,0.0,0.333333343267441,0.0141421351581812,1.10520946979523,0.0,0.16666667163372,85.4899978637695,14.4033708572388,1.41421353816986,12.0,12.2423791885376,1.31037068367004,6.2656364440918,0.402368932962418,14.017219543457,3.20918464660645,0.0,1.70274019241333,2.0,15.2938442230225,0.117851130664349
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InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.77505731582642,0.0,0.0,22.6650505065918,0.174915611743927,0.0,1.85767018795013,-0.098772220313549,1.09794175624847,0.0,2.0,0.037061370909214,1.0,12.4567470550537,5.0,-0.0191033855080605,1.0,1015.02001953125,5.55765581130981,1.0,0.638539612293243,1.0,0.00737108942121267,0.0,1167.0078125,0.0,3.02972650527954,0.343377232551575,472.0,0.0,1560.53942871094,2.18224716186523,0.117851130664349,0.0,0.234708055853844,2.42793583869934,11.5436058044434,1036.8095703125,0.323895931243896,1.0,3.05008983612061,80.0,3.25661945343018,2.0,0.0,0.0,6.76628255844116,0.5,5.58511114120483,0.784009456634521,0.0,0.396617084741592,0.959335803985596,4.19562721252441,252.0,2.0,0.0,0.079056940972805,2.9540581703186,0.891325294971466,0.106834717094898,601.070007324219,2.15935635566711,4.0,0.5,0.0339391753077507,4.25141477584839,0.114541046321392,1.43055689334869,125.0,25.1166439056396,0.288675129413605,21.0,22.4712314605713,9.28654956817627,8.89976978302002,1.03745746612549,31.5262813568115,5.25416564941406,0.0,3.84432291984558,0.0,27.4687175750732,0.25
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.966812252998352,0.0,3.0,20.9774398803711,0.397429376840591,0.908560276031494,0.51867014169693,-0.230479955673218,0.255696803331375,0.0,0.0,0.141419127583504,2.0,15.0,0.0,0.00772737246006727,0.0,314.39013671875,8.18685150146484,2.0,0.0892033651471138,1.0,-0.194886401295662,0.0,331.524932861328,0.56462162733078,10.2857141494751,0.0338578522205353,424.0,0.0,379.246215820312,0.0,0.0,0.0,0.0,1.21957874298096,11.8449354171753,320.957824707031,0.0,3.0,1.33776438236237,62.0,1.70570075511932,6.0,0.0,0.0,6.43796873092651,2.65669870376587,3.10926818847656,0.209531024098396,4.69194936752319,0.209138229489326,0.198431700468063,2.18477773666382,172.0,1.0,0.0,0.0,1.71696293354034,0.153724387288094,0.0,151.119995117188,0.925776898860931,0.0,0.0,0.0,0.5,0.0,0.736781120300293,130.110000610352,23.0501861572266,0.0,14.0,19.9774703979492,2.0,7.00743913650513,1.42886900901794,25.7971458435059,3.27271676063538,0.0,1.98977029323578,0.0,18.8704147338867,0.0
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,10.0005569458008,0.0,0.0,99.3236923217773,0.773475348949432,0.0,6.83288860321045,-0.462437689304352,4.77353096008301,0.0,8.0,0.104948818683624,4.0,42.1487617492676,24.0,-0.0123328743502498,0.0,4438.853515625,18.2975158691406,6.0,2.81403040885925,1.0,0.0143486065790057,0.0,5192.74267578125,0.100000001490116,11.5200004577637,1.98990857601166,11608.0,6.44281196594238,7390.044921875,9.47722816467285,0.0,2.87610626220703,0.416666656732559,10.0041255950928,36.9761161804199,7518.0634765625,0.483413755893707,0.0,13.6474103927612,272.0,17.6677513122559,6.0,0.0,2.0,23.9040203094482,3.39011836051941,17.9319324493408,3.99150061607361,0.0,2.26886677742004,4.81934833526611,14.3518753051758,1827.0,1.0,0.0969458445906639,0.0,11.8503341674805,5.37068271636963,0.143186122179031,6099.14013671875,7.91806697845459,16.0,0.0,0.37337201833725,0.0,0.182125136256218,6.58596801757812,194.729995727539,77.0734558105469,0.0,85.0,84.0140609741211,47.9925193786621,29.2396697998047,6.21711492538452,102.307243347168,18.4021816253662,0.866025388240814,14.3043632507324,3.0,102.32585144043,1.63237142562866
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.37808275222778,0.0,0.0,19.6369514465332,0.116667233407497,0.0,0.642857134342194,-0.0204532295465469,0.0,0.0,0.0,-0.0550944581627846,2.0,6.0,0.0,-0.00328892027027905,0.0,433.149627685547,3.20000004768372,2.0,0.0,1.0,0.0205029882490635,1.0,403.634490966797,0.0,3.0,0.0,31.0,0.0,368.651885986328,0.0,0.0,0.0,0.0,0.577350258827209,4.99156379699707,43.3590660095215,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,1.39384686946869,1.75631833076477,0.0,0.566946685314178,1.26254642009735,0.288675129413605,29.0,1.0,0.0,0.0,0.0,0.0,0.0,70.0299987792969,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,100.228935241699,0.0,4.0,18.2570877075195,2.0,7.05337905883789,0.288675129413605,23.9097633361816,4.14090394973755,0.0,3.15693640708923,0.0,73.4994583129883,0.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,1.38988673686981,0.0,0.0,9.46347427368164,0.127787634730339,0.0,0.898887276649475,-0.0815860629081726,0.543834984302521,0.0,0.0,0.107379138469696,4.0,8.10000038146973,0.0,-0.100789979100227,0.0,367.281616210938,4.0,2.0,0.159938678145409,1.0,0.0290541704744101,0.0,400.615081787109,0.5,2.28571438789368,0.0480618439614773,121.0,0.0,482.839569091797,0.0,0.0,0.0,0.0833333358168602,0.932625710964203,7.39734125137329,185.4072265625,0.117851130664349,0.0,1.22850155830383,44.0,1.35230541229248,2.0,2.0,2.0,3.71515321731567,0.16666667163372,3.04611206054688,0.312513738870621,0.0,0.200000002980232,0.360740959644318,2.14388990402222,90.0,0.0,0.0,0.0,1.59341299533844,0.32061642408371,0.0500000007450581,234.059997558594,0.745812296867371,0.0,0.25,0.0,3.53277564048767,0.0447213612496853,0.353553384542465,65.3399963378906,12.9888906478882,2.30940103530884,11.0,12.4916486740112,0.0,5.43377828598022,0.40824830532074,14.4640312194824,3.03005933761597,0.0,2.11838674545288,0.0,13.7130851745605,0.0
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,3.02830338478088,0.0,0.0,38.8624114990234,0.366812855005264,0.0,2.20604062080383,-0.0878835543990135,1.50037264823914,0.0,6.0,0.021934911608696,0.0,13.0050001144409,10.0,-0.104478187859058,0.0,1189.06872558594,4.83555555343628,0.0,0.82978481054306,0.0,-0.156254231929779,0.0,1456.04833984375,0.0,1.98347103595734,0.478003054857254,512.0,0.0,2170.16137695312,14.3172817230225,0.0,0.0,0.17311979830265,3.76783084869385,12.861442565918,1853.97216796875,0.462436646223068,0.0,7.07157707214355,100.0,11.0662279129028,2.0,0.0,0.0,8.01701831817627,1.25397157669067,7.26169109344482,1.15068924427032,0.0,0.500499069690704,1.68299055099487,6.58201360702515,224.0,0.0,0.0,0.0,5.23861265182495,2.10549235343933,0.0637375190854073,478.040008544922,3.45582246780396,6.0,0.0,0.123337551951408,4.81319952011108,0.116054050624371,2.42318892478943,74.5999984741211,21.0978755950928,0.0,35.0,21.3283672332764,16.0331611633301,9.17502498626709,1.35069239139557,32.6567344665527,5.34349584579468,0.0,4.05764627456665,2.0,39.6492881774902,0.533291578292847
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,-0.0280794370919466,0.0,2.0,0.0,-0.00705485558137298,0.0,3.0,0.0,0.0,0.0,36.8776245117188,2.0,0.0,0.0,0.0,0.0,0.0,25.1212348937988,0.0,0.0,0.0,4.0,1.0,10.5563592910767,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,2.58178520202637,0.0,1.66242146492004,0.0,1.58178508281708,0.626466155052185,0.0,0.154303357005119,0.0,0.0,0.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,1.33039021492004,0.0,0.0,3.33209204673767,0.183382913470268,0.0,0.862038493156433,-0.108138963580132,0.266030073165894,3.0,0.0,0.0549030713737011,3.0,6.125,0.0,-0.0361551567912102,0.0,352.418762207031,2.51999998092651,1.0,0.0831836238503456,2.0,-0.00230040540918708,0.0,379.096984863281,0.0,1.25,0.0131761571392417,61.0,1.51967132091522,461.468231201172,0.0,0.117851130664349,0.333333343267441,0.201184466481209,1.06903564929962,5.98312759399414,96.5602569580078,0.16666667163372,0.0,1.40829122066498,36.0,0.735702276229858,1.0,0.0,1.0,3.07651543617249,0.0,2.56349611282349,0.35947185754776,0.0,0.155836820602417,0.430451571941376,1.82872819900513,51.0,0.0,0.0,0.079056940972805,0.664557635784149,0.176353126764297,0.0779184103012085,233.020004272461,0.25,0.0,0.0,0.0263523142784834,3.30192732810974,0.0509087592363358,0.0833333358168602,20.3099994659424,9.13445663452148,0.0,7.0,8.83064746856689,2.37841415405273,4.76123905181885,0.402368932962418,11.3841133117676,2.76395916938782,0.0,1.87326037883759,0.0,7.99627590179443,0.117851130664349
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.80100440979004,0.0,0.0,11.1755409240723,0.0788777470588684,0.0,2.28867197036743,-0.0670983344316483,1.49891066551208,0.0,2.0,0.0322421565651894,0.0,6.69421482086182,6.0,-0.00359984207898378,1.0,866.390319824219,2.55999994277954,0.0,0.654291927814484,0.0,-0.000906560278963298,0.0,995.009033203125,0.0,1.24099719524384,0.352175980806351,108.0,0.0,1327.99682617188,1.88988161087036,0.096225045621395,0.0,0.315641134977341,1.23289024829865,6.97469139099121,452.048797607422,0.398271471261978,0.0,2.06390786170959,52.0,2.40370297431946,0.0,0.0,0.0,4.38119268417358,0.0,3.47673320770264,1.08230459690094,0.0,0.723287105560303,1.64560723304749,3.03493571281433,87.0,1.0,0.0,0.0883883461356163,2.23297476768494,1.70644152164459,0.248425260186195,234.029998779297,1.11094164848328,4.0,0.0,0.0510310381650925,3.96540641784668,0.27322855591774,0.679283082485199,79.9300003051758,22.6154937744141,0.0,11.0,16.3417263031006,5.24148273468018,6.95313692092896,0.622008442878723,29.0266227722168,4.46010112762451,0.0,4.12341165542603,0.0,18.011510848999,0.0833333358168602
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InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,5.61190223693848,0.0,3.0,41.423755645752,0.829734861850739,0.908560276031494,3.49576735496521,-0.474552631378174,2.15243649482727,3.0,0.0,0.0470855385065079,20.0,33.0,0.0,0.157544001936913,0.0,1573.60046386719,25.1036739349365,5.0,1.26703691482544,19.0,-0.254329353570938,0.0,1601.96435546875,0.0,23.5102043151855,0.712800562381744,4270.0,6.56653165817261,1722.99694824219,1.60789358615875,0.0,1.19216275215149,0.0,1.59381365776062,24.5728569030762,1771.13940429688,0.0,0.0,1.94752335548401,134.0,2.35234761238098,3.0,0.0,0.0,12.180609703064,0.409913837909698,8.27256107330322,0.39750462770462,2.3459746837616,0.294627815485001,0.44918504357338,5.68509960174561,940.0,1.0,0.0,0.0,4.08136224746704,0.460019141435623,0.0,5668.06005859375,2.70396375656128,0.0,0.0,0.0,0.0,0.0,1.92675793170929,78.9000015258789,37.6468124389648,0.0,35.0,34.988826751709,14.6694717407227,21.6689758300781,1.07014954090118,40.6443252563477,13.5362749099731,0.0,8.970534324646,0.0,40.2019500732422,0.0
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InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.22193264961243,0.0,0.0,10.3528184890747,0.135392814874649,0.0,0.655478417873383,-0.0101671973243356,0.391900688409805,0.0,3.0,-0.0268464889377356,0.0,9.09090900421143,6.0,0.00350089464336634,0.0,444.094177246094,3.59999990463257,0.0,0.137391626834869,0.0,-0.0597781948745251,0.0,494.47607421875,0.0,2.21453285217285,0.0325636155903339,152.0,0.0,636.739379882812,1.65096366405487,0.0,0.0,0.0680413842201233,2.12630128860474,8.43072128295898,258.149932861328,0.175366476178169,1.0,2.02068448066711,52.0,2.72215032577515,2.0,0.0,0.0,4.7717170715332,0.721124768257141,3.58154726028442,0.42304253578186,0.0,0.259686440229416,0.36538901925087,2.19468545913696,99.0,0.0,0.0,0.0,1.74405467510223,0.359964996576309,0.0240562614053488,179.050003051758,0.978095650672913,3.0,0.0,0.0339391753077507,1.65096366405487,0.0354054644703865,0.336287319660187,80.3899993896484,14.0433835983276,0.0,14.0,12.7713947296143,5.85380077362061,5.52032470703125,0.971404492855072,17.767578125,2.83907103538513,0.0,2.00022840499878,1.0,17.2107582092285,0.333333343267441
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.45024061203003,0.0,0.0,45.0296783447266,0.309093177318573,0.0,2.50855207443237,-0.0666496306657791,1.74504494667053,0.0,6.0,0.0117470845580101,0.0,14.9173555374146,9.0,-0.0187786258757114,0.0,1326.71350097656,5.65289258956909,1.0,0.994504392147064,0.0,-0.213257566094398,0.0,1627.68225097656,0.0,2.390625,0.587092876434326,691.0,1.22054314613342,2438.22290039062,13.8563365936279,0.0,2.41710042953491,0.175925925374031,4.21336126327515,14.438793182373,2227.60888671875,0.422030478715897,1.0,7.70416402816772,110.0,12.2583503723145,4.0,0.0,0.0,8.94760608673096,1.31556057929993,7.82905960083008,1.39562058448792,0.0,0.618575513362885,2.01969695091248,7.05717468261719,267.0,0.0,0.0,0.0,5.87548542022705,2.57593584060669,0.0642361119389534,581.049987792969,3.91169095039368,6.0,0.0,0.151394695043564,5.15518665313721,0.12639494240284,2.71424865722656,68.2799987792969,23.4578647613525,0.0,39.0,23.9373016357422,15.9953508377075,10.5443086624146,1.58440625667572,36.0993919372559,5.98503732681274,0.0,4.61456966400146,0.0,43.649845123291,0.627484321594238
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.38425254821777,0.0,0.0,26.3286762237549,0.185845866799355,0.0,2.13867735862732,-0.058704674243927,1.49246180057526,0.0,4.0,-0.00752085261046886,0.0,13.4320983886719,12.0,0.00279146619141102,0.0,1333.55053710938,5.32544374465942,0.0,0.86309826374054,0.0,-0.00862005166709423,0.0,1542.65600585938,0.0,3.0625,0.415875256061554,516.0,0.0,2164.1015625,1.53261888027191,0.0,0.0,0.16666667163372,3.72806739807129,12.4662551879883,1553.0087890625,0.25,0.0,4.81010866165161,88.0,5.96599149703979,2.0,0.0,0.0,7.73495864868164,0.5,6.1361083984375,1.5121237039566,0.0,0.803003132343292,1.69651734828949,4.3415265083313,262.0,0.0,0.0361295826733112,0.0,3.3709614276886,1.86147832870483,0.0555555559694767,628.049987792969,2.40543627738953,8.0,0.0,0.166171491146088,8.69190216064453,0.0802477896213531,1.08662402629852,94.5599975585938,25.3966674804688,0.0,26.0,26.784740447998,12.3619976043701,9.45710945129395,1.77670896053314,35.446720123291,5.79518699645996,0.16666667163372,4.73720693588257,0.0,36.000617980957,0.622008442878723
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,1.0,0.0,0.0,0.0706992447376251,0.0,0.0,-0.0160443913191557,0.0,0.0,0.0,-0.0193052291870117,0.0,5.0,0.0,0.0,0.0,154.24462890625,1.0,3.0,0.0,0.0,0.0,0.0,141.682571411133,0.0,,0.0,16.0,0.0,159.966644287109,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.17082035541534,0.0,0.0,12.0,0.0,0.223606795072556,0.0,0.0,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,5.77446889877319,0.0,0.0,4.33209180831909,0.0,3.94721364974976,2.0,6.99627590179443,1.72360682487488,0.5,2.17082047462463,1.0,0.0,0.0
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,2.52707648277283,0.0,0.0,20.3844223022461,0.307073175907135,0.0,1.73256599903107,-0.137584418058395,0.890213429927826,1.0,2.0,-0.0876747146248817,0.0,10.5155553817749,3.0,0.171102777123451,1.0,806.787658691406,4.24489784240723,1.0,0.497245490550995,0.0,-0.111493550240993,0.0,940.199157714844,0.0,2.34319519996643,0.238484591245651,310.0,0.0,1273.8134765625,2.52506470680237,0.235702261328697,0.0,0.321975260972977,2.28916168212891,10.1293916702271,739.492919921875,0.435857951641083,1.0,2.90863704681396,72.0,3.23302745819092,2.0,0.0,0.0,6.25553274154663,0.5,4.85859775543213,0.843146443367004,0.666666686534882,0.487883627414703,1.00929236412048,3.76564860343933,181.0,1.0,0.0,0.122409038245678,2.46063017845154,0.88441014289856,0.123244717717171,259.079986572266,1.74958980083466,2.0,1.0,0.0504507720470428,1.0,0.120738692581654,0.952015101909637,,23.89111328125,0.365148365497589,16.0,21.1354160308838,3.69772696495056,7.62875413894653,1.12200844287872,33.0233001708984,4.55451631546021,0.0,3.64481949806213,0.0,24.183687210083,0.25
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,4.83977222442627,0.0,1.0,47.6015815734863,0.554041504859924,0.0,3.45567035675049,-0.299468994140625,2.49237656593323,2.0,5.0,0.0724994912743568,1.0,19.7530860900879,10.0,-0.00458543980494142,0.0,1792.0908203125,8.34714031219482,1.0,1.44768738746643,2.0,-0.069588765501976,1.0,2154.64208984375,0.0,4.13527965545654,0.871181309223175,1424.0,3.0236599445343,3158.1435546875,11.2252759933472,0.0641500279307365,4.29891729354858,0.38864454627037,4.39021587371826,18.1374645233154,2973.23803710938,0.748911738395691,0.0,7.28361701965332,132.0,11.1981191635132,2.0,0.0,1.0,11.0239744186401,0.650697648525238,9.1226167678833,1.99710655212402,0.428571432828903,0.929905354976654,2.86123204231262,7.65443181991577,476.0,2.0,0.0,0.0372678004205227,6.51950645446777,3.70902037620544,0.177121207118034,1425.06005859375,4.59121513366699,7.0,0.0,0.192534267902374,7.02961397171021,0.298699021339417,3.35522675514221,68.5299987792969,36.1706161499023,0.0,42.0,31.1107521057129,21.5080966949463,14.6563243865967,1.97197377681732,46.7227973937988,8.28714847564697,0.0,6.48818922042847,1.0,49.3911361694336,0.459564566612244
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,3.07667112350464,0.0,0.0,16.3323707580566,0.0351389832794666,0.0,1.9312196969986,-0.0147955995053053,1.28267228603363,0.0,6.0,0.000489473110064864,1.0,13.4320983886719,8.0,-0.00644512753933668,0.0,1123.56884765625,5.76000022888184,2.0,0.714368581771851,1.0,0.0137159964069724,0.0,1271.74096679688,0.0,3.48444437980652,0.364484459161758,552.0,3.31046652793884,1699.71752929688,4.50854015350342,0.0,3.48040437698364,0.136082768440247,2.9750542640686,12.4138488769531,1096.75024414062,0.368390560150146,0.0,3.38035488128662,86.0,4.61595249176025,0.0,0.0,0.0,7.5029935836792,0.0,6.08022594451904,1.20857262611389,0.0,0.6910440325737,1.27220189571381,4.21766519546509,274.0,0.0,0.0,0.0,3.41826200485229,1.43869602680206,0.0481125228106976,1024.02001953125,2.09337735176086,6.0,0.0,0.096225045621395,7.25204372406006,0.109910994768143,1.29687428474426,52.0400009155273,17.7199764251709,0.0,24.0,18.3323707580566,15.8385400772095,10.3259086608887,1.35105729103088,25.6647415161133,5.76052474975586,0.0,4.5586576461792,0.0,24.9971122741699,0.333333343267441
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,5.73979234695435,1.0,0.0,41.2761383056641,0.532957494258881,0.0,3.77323794364929,-0.293794274330139,2.68252015113831,1.0,4.0,0.0812971889972687,5.0,23.6586894989014,7.0,-0.0776382759213448,1.0,1964.28356933594,11.0394811630249,8.0,1.66494679450989,1.0,0.0369256027042866,0.0,2209.41479492188,0.0,7.57119989395142,1.03576147556305,2977.0,3.69611144065857,2916.77709960938,3.83851146697998,0.117851130664349,2.71982383728027,0.293633610010147,4.43899011611938,20.8551597595215,2277.40795898438,0.5838942527771,0.0,5.49454689025879,148.0,6.98404932022095,0.0,1.0,0.0,13.1580781936646,0.0,9.7177906036377,1.85451698303223,0.100000001490116,1.51366364955902,1.98510313034058,7.34221315383911,907.0,2.0,0.144337564706802,0.0340206921100616,5.82828140258789,2.1931836605072,0.0920459628105164,3032.080078125,3.81750249862671,5.0,1.65096366405487,0.16423474252224,8.37185859680176,0.169249266386032,2.32700228691101,,38.4766311645508,0.0,39.0,36.8315124511719,15.060097694397,18.1289691925049,2.81377935409546,51.1291275024414,11.0680208206177,0.288675129413605,9.11783981323242,1.0,49.3816108703613,0.550863802433014
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InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.590872824192047,0.0,0.0,6.38383531570435,0.198614105582237,0.0,0.35110929608345,-0.0550663843750954,0.0406526252627373,0.0,0.0,-0.0354104600846767,1.0,8.0,1.0,0.0175745915621519,0.0,232.83464050293,3.9375,2.0,0.0,0.0,-0.0552095547318459,,226.687774658203,0.0,5.0,0.0,71.0,1.0,239.3955078125,0.0,0.0,1.15470051765442,0.0,0.6910440325737,6.56891393661499,111.816459655762,0.0,0.0,0.902368903160095,30.0,0.666666686534882,2.0,1.0,1.0,3.14296913146973,0.200000002980232,1.57069683074951,0.192995429039001,0.0,0.285758912563324,0.221862941980362,0.971404492855072,54.0,0.0,0.0,0.0,0.333333343267441,0.0813052505254745,0.0,169.039993286133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,49.7400016784668,10.2689142227173,1.0,6.0,8.5779161453247,1.0,4.91803073883057,0.696923434734344,9.71620559692383,2.203693151474,0.0,1.59942781925201,0.0,7.55002069473267,0.0
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InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.566941738128662,0.0,0.0,0.0,0.143685355782509,0.0,0.309359222650528,-0.117957346141338,0.0441941730678082,0.0,0.0,0.0580769814550877,1.0,4.16666650772095,0.0,-0.0119623141363263,0.0,212.850067138672,1.63265311717987,0.0,0.0,0.0,0.0,0.0,221.123748779297,0.0,0.979591846466064,0.0,26.0,0.0,248.555191040039,0.0,0.144337564706802,0.0,0.144337564706802,0.40824830532074,4.40577745437622,0.0,0.0,0.0,0.433012694120407,26.0,0.0,0.0,0.0,0.0,2.38962864875793,0.0,1.64384686946869,0.0754441767930984,0.0,0.0625,0.0662912577390671,1.12993609905243,29.0,0.0,0.0,0.0441941730678082,0.288675129413605,0.0,0.0220970865339041,114.040000915527,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,59.939998626709,7.43995237350464,0.0,2.0,7.19091415405273,0.5,3.20710682868958,0.288675129413605,8.77232265472412,1.70710682868958,0.0,1.03033006191254,0.0,2.52617335319519,0.0
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,11.5764141082764,1.0,2.0,109.259742736816,0.884966492652893,0.100000001490116,9.00854682922363,-0.446674942970276,6.41003847122192,2.0,7.0,-0.144418656826019,14.0,41.6288070678711,16.0,0.248974069952965,0.0,4054.18603515625,19.921875,9.0,4.08982372283936,7.0,-0.00975794065743685,4.0,4778.009765625,0.0416666679084301,10.3105802536011,2.64814591407776,14222.0,3.34981966018677,6800.04638671875,13.2822780609131,0.0833333358168602,2.35258316993713,0.587673127651215,8.22784519195557,36.6663513183594,6681.21923828125,1.0843780040741,0.0,14.1445789337158,274.0,19.6565494537354,2.0,0.0,2.0,22.3229560852051,0.0714285746216774,18.907506942749,4.69099283218384,0.81649661064148,1.99965810775757,7.32278966903687,16.5510883331299,2518.0,2.0,0.117851130664349,0.0833333358168602,13.4962959289551,8.85549831390381,0.354475796222687,7957.10009765625,9.5903377532959,13.0,0.0,0.496852725744247,0.0,0.58070033788681,7.46420478820801,59.0800018310547,86.6688690185547,0.0,89.0,67.7966156005859,50.0928421020508,32.6227416992188,3.38625907897949,93.3421020507812,20.2708759307861,0.117851130664349,15.5329427719116,0.0,103.418937683105,0.837739884853363
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,1.0,0.0,0.0,0.175556600093842,0.0,0.0,-0.140445277094841,0.0,0.0,0.0,0.0526669770479202,0.0,5.0,0.0,0.0,0.0,300.538757324219,1.0,0.0,0.0,0.0,0.0,4.0,288.931091308594,0.0,,0.0,16.0,0.0,287.442962646484,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,2.91572594642639,0.0,0.0,12.0,0.0,0.826530635356903,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.8510131835938,0.0,0.0,11.8069496154785,0.0,5.03557348251343,2.0,52.2765197753906,2.26778674125671,0.5,3.85714292526245,0.0,0.0,0.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,1.92536985874176,0.0,1.0,23.6017208099365,0.675445020198822,0.0,1.20938873291016,-0.517523109912872,0.58836030960083,3.0,2.0,0.146850258111954,2.0,14.0625,0.0,0.208081766963005,0.0,560.570556640625,5.55765581130981,3.0,0.298830062150955,0.0,-0.295440196990967,0.0,639.597473144531,0.5,4.42361116409302,0.16577160358429,470.0,0.908560276031494,857.09912109375,0.5,0.096225045621395,1.15470051765442,0.219821989536285,2.69407677650452,12.3449354171753,539.75537109375,0.322104275226593,1.0,3.66799902915955,78.0,3.89992117881775,3.0,0.0,0.0,7.57924890518188,2.17637634277344,4.55672597885132,0.720089793205261,1.61098504066467,0.483709126710892,0.86339420080185,3.49988985061646,205.0,0.0,0.0223718676716089,0.0288675129413605,2.24338936805725,0.69110518693924,0.0621898733079433,489.100006103516,1.40198934078217,1.0,0.0,0.0653902590274811,1.31037068367004,0.0674257501959801,0.878304839134216,,27.3771915435791,0.81649661064148,19.0,28.1771411895752,2.94168281555176,8.53178119659424,2.4018611907959,32.7134857177734,4.55964946746826,0.353553384542465,3.20646286010742,2.0,24.7582416534424,0.287863373756409
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InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,18.2296810150146,0.0,3.0,244.418197631836,2.85620522499084,0.311184942722321,13.0202074050903,-1.46926975250244,7.98028755187988,12.0,4.0,-0.313572555780411,8.0,77.353515625,1.0,1.33364951610565,0.0,7102.40185546875,33.2376556396484,16.0,5.26745414733887,21.0,-1.87802696228027,0.0,8488.927734375,1.38262724876404,17.3600959777832,3.26006364822388,45378.0,13.488748550415,12341.1025390625,0.0,0.235702261328697,0.0,0.420313686132431,20.6087322235107,66.9766311645508,15882.845703125,0.987238585948944,0.0,33.425163269043,480.0,47.9801139831543,9.0,4.0,6.0,40.5711517333984,6.71020030975342,34.3945922851562,8.82629776000977,4.41647577285767,4.58362340927124,11.7920074462891,28.6150321960449,4148.0,19.0,0.0,0.182574182748795,20.5615653991699,13.9089660644531,0.252492874860764,27334.279296875,14.6721992492676,2.0,1.59200274944305,1.07882487773895,4.63965225219727,0.409390330314636,10.8804445266724,,106.711364746094,2.99563217163086,178.0,107.129119873047,0.0,54.5185317993164,8.23192310333252,165.036468505859,31.0723571777344,0.0,26.2502517700195,4.0,208.834686279297,3.13955426216125
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.24064099788666,0.0,0.0,6.32836771011353,0.0652778372168541,0.0,0.586817502975464,0.00702095637097955,0.0,0.0,0.0,-0.0229397993534803,2.0,8.0,0.0,-0.0154998060315847,0.0,253.120635986328,3.9375,2.0,0.0,3.0,-0.00122026947792619,0.0,247.869186401367,0.0,2.8125,0.0,67.0,2.30940103530884,259.322479248047,0.0,0.0,1.0,0.0,1.13807117938995,6.56891393661499,100.646934509277,0.0,1.0,1.30473780632019,30.0,0.333333343267441,2.0,0.0,0.0,2.8205931186676,0.5,1.99156379699707,0.424466192722321,0.0,0.172132596373558,0.400776028633118,1.23148417472839,43.0,1.0,0.0,0.0,0.0,0.0430331490933895,0.0,268.029998779297,0.0,0.0,0.0,0.0215165745466948,0.5,0.0,0.0,34.1399993896484,9.90892601013184,0.0,8.0,8.27311706542969,2.0,5.25527381896973,0.5,9.77102375030518,2.85405731201172,0.0,1.75567424297333,0.0,9.660737991333,0.16666667163372
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.460573554039001,0.0,1.0,3.66446256637573,0.0988028720021248,0.0,0.179500222206116,-0.0633709132671356,0.0608580633997917,0.0,0.0,0.0365481041371822,1.0,7.0,0.0,-0.0186936315149069,0.0,183.268737792969,4.16666650772095,3.0,0.0,0.0,-0.00326011050492525,0.0,170.179931640625,0.0,6.0,0.0,52.0,1.0,160.31867980957,0.0,0.0,2.0,0.0,0.288675129413605,5.69867038726807,56.0203437805176,0.0,0.0,0.20412415266037,24.0,0.20412415266037,1.0,1.0,0.0,2.53607535362244,0.0,1.13502776622772,0.16666667163372,0.5,0.40824830532074,0.0745356008410454,0.61237245798111,47.0,1.0,0.0,0.0,0.40824830532074,0.0304290316998959,0.0,183.029998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.6599998474121,8.90892601013184,0.0,4.0,7.43902397155762,1.0,4.54816722869873,0.40824830532074,7.27274608612061,2.21677231788635,0.0,1.76414859294891,0.0,5.16246128082275,0.0
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,3.4487361907959,0.0,0.0,22.6891918182373,0.241781741380692,0.0,2.21510124206543,-0.0492496341466904,1.29802227020264,1.0,2.0,-0.0547646768391132,3.0,16.3718814849854,9.0,-0.0683171004056931,0.0,1176.29858398438,8.44444465637207,5.0,0.558498919010162,0.0,-0.0550956577062607,0.0,1308.44689941406,0.100000001490116,5.05785131454468,0.313258796930313,970.0,3.84444212913513,1665.51416015625,0.793700516223907,0.0,1.10064244270325,0.16666667163372,2.31471371650696,14.3720331192017,1221.36694335938,0.249296993017197,0.0,3.08560180664062,96.0,3.46993780136108,1.0,2.0,1.0,8.06062984466553,0.0,6.72542476654053,0.928735315799713,0.0,0.453261315822601,1.12750947475433,4.99284839630127,416.0,0.0,0.0,0.0,3.82047343254089,0.975715219974518,0.0758903026580811,1220.05004882812,2.31810832023621,4.0,1.0,0.0372678004205227,10.7678203582764,0.0660036280751228,1.55042791366577,51.0200004577637,22.2144203186035,0.80820620059967,27.0,23.0767517089844,10.000599861145,12.1197681427002,1.03025674819946,29.6584072113037,7.25471210479736,0.0,4.86818742752075,0.0,29.4922218322754,0.0833333358168602
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.79486393928528,0.0,1.0,8.99627590179443,0.244870468974113,0.0,1.22033607959747,-0.141916289925575,0.839010834693909,1.0,2.0,0.0529459789395332,2.0,7.63888883590698,5.0,-0.0294161457568407,0.0,552.516235351562,3.1640625,0.0,0.366250514984131,2.0,-0.00431009288877249,0.0,629.067138671875,0.0,1.60000002384186,0.177149802446365,144.0,0.0,830.081115722656,1.65096366405487,0.0,0.0,0.151374712586403,1.29197371006012,7.68179845809937,352.019012451172,0.282117545604706,0.0,1.95425176620483,56.0,2.71106457710266,1.0,0.0,0.0,4.72284078598022,0.0,3.80187177658081,0.441986858844757,0.5,0.219913199543953,0.569400668144226,3.1080687046051,108.0,0.0,0.0,0.0,2.60960268974304,0.627074122428894,0.0532932952046394,290.019989013672,1.43704426288605,4.0,0.0,0.0240562614053488,6.63197565078735,0.0708615332841873,0.811929047107697,44.4799995422363,12.5489377975464,0.0,14.0,12.9962759017944,8.44211196899414,6.04011106491089,0.622008442878723,18.1028366088867,3.64682960510254,0.0,2.58179330825806,0.0,15.6604595184326,0.0833333358168602
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.44343066215515,0.0,,58.8057632446289,0.226349651813507,0.0,1.72171533107758,-0.00179769203532487,0.860857665538788,0.0,6.0,-0.111216224730015,0.0,10.0833330154419,6.0,-0.0553342513740063,,991.575927734375,3.3950617313385,0.0,0.383553832769394,0.0,-4.31625630881172e-06,,1146.26867675781,0.0,1.5625,0.0962037816643715,174.0,0.0,1599.27185058594,9.1254653930664,0.0,0.0,0.0370370373129845,3.64273452758789,9.46410179138184,752.326538085938,0.222222223877907,,4.97606754302979,60.0,7.01965713500977,,,,5.154700756073,0.0,4.97606754302979,2.30384564399719,0.0,0.764585077762604,2.87501883506775,2.87293410301208,102.0,0.0,0.0,0.0,1.65868926048279,3.63859963417053,0.015625,37.060001373291,0.829344630241394,0.0,0.0,0.384815126657486,0.0,0.0955731347203255,0.222222223877907,20.2299995422363,51.3382377624512,0.0,21.0,22.0907783508301,0.0,9.11668109893799,1.15470051765442,38.1815567016602,4.55834054946899,0.0,3.80834031105042,,77.8965454101562,0.666666686534882
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.37090396881104,0.0,0.0,35.0,0.0,0.0,3.48949384689331,0.0,2.74007701873779,0.0,0.0,0.0,0.0,12.534722328186,12.0,0.0,0.0,1749.96716308594,4.75,0.0,1.73870468139648,0.0,0.0,0.0,2190.57788085938,0.0,1.82082641124725,1.209477186203,680.0,0.0,3363.40087890625,13.0823335647583,0.0,0.0,0.307846754789352,3.45332527160645,13.1040830612183,2989.47094726562,0.675262272357941,0.0,6.6857852935791,120.0,11.0974588394165,0.0,0.0,0.0,9.12849235534668,0.0,8.62400817871094,1.51496601104736,0.0,0.602670907974243,2.47072172164917,8.1390266418457,318.0,0.0,0.0,0.0,7.58610868453979,3.4527952671051,0.111542902886868,916.0,5.71068239212036,12.0,0.0,0.141056790947914,17.6548461914062,0.208587795495987,4.73219299316406,0.0,20.0,0.0,40.0,24.0,31.8787746429443,10.9282035827637,1.16105437278748,36.0,6.97008466720581,0.0,5.45373868942261,0.0,40.0,0.372661560773849
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,4.26949596405029,0.0,0.0,20.4489231109619,0.105320245027542,0.0,4.23922872543335,-0.0814521536231041,2.20354986190796,0.0,0.0,0.0874128341674805,0.0,9.09090900421143,0.0,-0.0600733235478401,2.0,931.032897949219,3.59999990463257,6.0,1.53787672519684,0.0,0.0164319053292274,,1045.99731445312,0.0,1.9753086566925,0.162610501050949,146.0,0.0,1350.36865234375,1.5,0.0,4.32674884796143,0.0555555559694767,1.81169605255127,8.43072128295898,626.098388671875,0.205950379371643,0.0,3.20645904541016,52.0,3.24168944358826,1.0,1.0,1.0,4.60324668884277,0.0,3.48151588439941,2.33698868751526,0.0,1.56514763832092,4.39554738998413,3.08074188232422,91.0,3.0,0.0,0.0,1.3610360622406,4.83120584487915,0.129099443554878,419.049987792969,0.993793487548828,0.0,0.0,0.163299322128296,0.0,0.445033371448517,0.157134845852852,83.2699966430664,24.7499504089355,1.0,15.0,18.9249649047852,0.0,8.48421573638916,0.896162390708923,33.2520294189453,5.45944976806641,0.0,6.12146329879761,0.0,23.7292385101318,0.19245009124279
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InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.25233697891235,0.0,0.0,8.16273975372314,0.0515683069825172,0.0,0.690872430801392,-0.0287696048617363,0.393913358449936,0.0,1.0,0.0263822972774506,0.0,8.10000038146973,6.0,-0.0200254693627357,0.0,439.830200195312,4.0,0.0,0.116314873099327,0.0,-0.00309283542446792,0.0,473.59814453125,0.0,2.28571438789368,0.050590954720974,121.0,1.34123075008392,565.819396972656,0.0,0.0,0.5,0.102062076330185,1.08925569057465,7.39734125137329,245.802047729492,0.0589255653321743,0.0,1.33925569057465,44.0,1.37377345561981,1.0,1.0,1.0,3.78362226486206,0.0,3.09851837158203,0.350230097770691,0.0,0.174535602331161,0.326507300138474,2.03653573989868,90.0,0.0,0.0,0.0,1.41711032390594,0.262808501720428,0.0320750139653683,234.029998779297,0.569035589694977,5.0,0.0,0.0333333350718021,6.08364343643188,0.0143443830311298,0.319035589694977,32.6699981689453,11.4944448471069,1.0,11.0,11.2458248138428,3.04182171821594,5.6894268989563,0.402368932962418,13.218207359314,2.9640781879425,0.0,1.94080567359924,0.0,12.3289251327515,0.117851130664349
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.85359787940979,0.0,0.0,20.3727874755859,0.63248199224472,0.0,1.13159239292145,-0.331926554441452,0.524005591869354,2.0,2.0,-0.0476022139191628,1.0,13.4320983886719,0.0,0.119356773793697,0.0,708.919311523438,5.76000022888184,2.0,0.238036543130875,3.0,0.0525446124374866,0.0,812.459045410156,0.16666667163372,3.48444437980652,0.114852920174599,580.0,0.0,1088.00964355469,1.55034387111664,0.214076176285744,0.0,0.411866188049316,2.72668361663818,12.4138488769531,655.753112792969,0.523541152477264,1.0,3.53570580482483,86.0,3.72042369842529,3.0,2.0,1.0,7.57446479797363,0.946721136569977,5.75431346893311,0.511464953422546,0.907166600227356,0.340259999036789,0.549318671226501,4.50595331192017,280.0,0.0,0.0,0.069376029074192,2.8917977809906,0.385653704404831,0.0809129029512405,304.089996337891,1.75651609897614,2.0,0.333333343267441,0.0216940492391586,2.10257887840271,0.0591005310416222,1.01843369007111,124.220001220703,22.3122978210449,1.33748066425323,20.0,21.7924003601074,5.89347696304321,8.30821895599365,1.39516818523407,31.5041694641113,4.42289352416992,0.0,3.04593586921692,1.0,26.0607109069824,0.284517794847488
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.19453144073486,0.0,0.0,12.0,0.229506134986877,0.0,5.42447853088379,-0.193208903074265,2.27683997154236,0.0,0.0,0.241666406393051,3.0,6.50887584686279,0.0,-0.274789959192276,0.0,640.454650878906,1.83673465251923,6.0,0.804984450340271,0.0,0.111579388380051,0.0,812.268615722656,1.5,0.87791496515274,0.0,139.0,0.0,825.699401855469,0.0,0.0,0.0,0.70710676908493,2.75547456741333,7.47469139099121,512.161071777344,2.00969266891479,0.0,3.98138046264648,68.0,4.25974035263062,0.0,0.0,3.0,5.18884658813477,0.0,3.50498390197754,5.20491981506348,0.0,2.00590062141418,6.78556060791016,2.86602544784546,86.0,0.0,0.146969377994537,0.0,1.41421353816986,7.15731143951416,1.13841998577118,515.049987792969,0.5,0.0,0.0,1.16590058803558,4.94815444946289,3.33132171630859,0.0,50.9300003051758,23.8581314086914,0.0,18.0,25.9042739868164,0.0,8.15066719055176,1.02923774719238,28.8933944702148,6.84053421020508,0.096225045621395,7.56757068634033,0.0,30.0129337310791,0.644337594509125
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,2.48601484298706,0.0,0.0,31.4964447021484,0.401251345872879,0.0,1.76368987560272,-0.198841705918312,0.914164245128632,3.0,2.0,-0.0529475137591362,0.0,13.4320983886719,3.0,0.153337508440018,0.0,957.189086914062,5.76000022888184,1.0,0.570729970932007,0.0,-0.142097905278206,0.0,1110.88330078125,0.0,3.48444437980652,0.303587049245834,564.0,0.267261236906052,1506.63659667969,3.38654565811157,0.235702261328697,1.34123075008392,0.287457466125488,2.53411293029785,12.4138488769531,1085.38171386719,0.464041620492935,1.0,3.46912670135498,86.0,3.8432080745697,2.0,2.0,0.0,7.64593553543091,0.512992799282074,5.50974941253662,0.790458083152771,0.75394743680954,0.508303105831146,1.01033639907837,4.50890254974365,270.0,0.0,0.0,0.0952579379081726,2.92683410644531,0.884591519832611,0.0902296081185341,353.089996337891,2.2708842754364,2.0,1.65096366405487,0.0410589650273323,1.0,0.106034249067307,1.42817711830139,145.570007324219,27.6655807495117,0.504717230796814,20.0,24.6336917877197,3.71151256561279,9.34025859832764,1.44570577144623,38.0750465393066,5.20046615600586,0.0,3.89977025985718,1.0,30.351749420166,0.25
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,2.60123014450073,0.0,1.0,22.2656688690186,0.295175641775131,0.0,1.63279724121094,-0.192517504096031,0.984897911548615,1.0,3.0,0.101118817925453,1.0,15.3900003433228,12.0,-0.101462237536907,0.0,1051.7412109375,8.32320022583008,1.0,0.393091142177582,0.0,0.0606726258993149,0.0,1156.28894042969,0.0,5.11999988555908,0.202849388122559,850.0,0.0,1424.09289550781,2.19251728057861,0.0,0.0,0.185395404696465,1.9326856136322,13.5017890930176,973.392944335938,0.203614637255669,0.0,2.90577626228333,90.0,3.3189857006073,1.0,0.0,0.0,7.69137239456177,0.0,6.15531015396118,0.562836349010468,0.5,0.293393820524216,0.646886765956879,4.77952146530151,380.0,0.0,0.0,0.0,3.41786193847656,0.592703223228455,0.0598527938127518,883.030029296875,1.73710739612579,9.0,0.0,0.0360843911767006,15.8097629547119,0.0484449155628681,1.12476408481598,52.3199996948242,20.9089260101318,0.0,24.0,21.1624603271484,12.5101585388184,10.4518070220947,0.811611413955688,27.1031150817871,6.0038890838623,0.0,3.99876475334167,0.0,26.4911079406738,0.19245009124279
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.28186655044556,0.0,1.0,14.5417680740356,0.21725906431675,0.0,0.780607521533966,-0.0755610838532448,0.431488394737244,0.0,2.0,-0.0506919026374817,0.0,9.09090900421143,6.0,-0.027259599417448,0.0,433.404205322266,4.13265323638916,0.0,0.127702206373215,0.0,0.091019794344902,0.0,477.553131103516,0.0,2.21453285217285,0.0480379872024059,150.0,1.01626551151276,597.202575683594,1.0,0.0,0.81649661064148,0.0833333358168602,1.48758697509766,8.26758480072021,316.810821533203,0.107038088142872,1.0,2.22699189186096,50.0,2.58764219284058,2.0,0.0,0.0,4.36065673828125,0.5,3.34855341911316,0.347062289714813,0.5,0.160743087530136,0.409329682588577,2.62088251113892,89.0,0.0,0.0,0.0,1.79927670955658,0.345112711191177,0.0277777779847383,214.039993286133,0.702221035957336,4.0,0.0,0.0259728021919727,3.96540641784668,0.0237628296017647,0.34432190656662,43.3699989318848,13.6833953857422,0.0,14.0,12.9373016357422,4.29827976226807,5.98135948181152,0.636082768440247,16.4352073669434,3.02847790718079,0.0,1.92895865440369,0.0,16.8783874511719,0.20412415266037
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,1.32276964187622,0.0,0.0,9.7445249557495,0.115254864096642,0.0,0.703969180583954,-0.0475583486258984,0.409326761960983,0.0,2.0,0.0221574641764164,0.0,9.09090900421143,6.0,-0.023359015583992,0.0,452.202880859375,4.13265323638916,0.0,0.162500277161598,0.0,-0.023189190775156,0.0,495.525665283203,0.0,2.5,0.048956498503685,160.0,1.15470051765442,615.223083496094,0.333333343267441,0.0,0.63245552778244,0.0833333358168602,1.49750399589539,8.26758480072021,277.186370849609,0.131445854902267,0.0,1.6887115240097,50.0,1.85322630405426,1.0,1.0,1.0,4.40548419952393,0.0,3.509202003479,0.422969400882721,0.0,0.237529680132866,0.37721773982048,2.18823194503784,113.0,0.0,0.0,0.0,1.62847018241882,0.314856290817261,0.0277777779847383,214.039993286133,0.95981514453888,4.0,0.0,0.0333333350718021,3.30192732810974,0.0229216124862432,0.396574229001999,32.6699981689453,13.9964895248413,1.0,13.0,12.8276100158691,5.65685415267944,5.99004125595093,0.6910440325737,16.3817768096924,3.06374406814575,0.0,2.08167314529419,0.0,15.4924955368042,0.117851130664349
InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,10.0272760391235,0.0,0.0,149.746063232422,1.23233139514923,0.0,6.92884492874146,-0.46342945098877,4.94587659835815,0.0,12.0,0.0164154507219791,0.0,45.5253982543945,26.0,-0.176460549235344,0.0,4985.09033203125,17.40234375,0.0,3.09932851791382,0.0,-0.164927661418915,0.0,5991.9560546875,0.0,10.3834991455078,2.0746283531189,16298.0,0.0,9014.8896484375,22.3068714141846,0.0,0.0,0.368499606847763,13.3479280471802,41.1202278137207,9141.396484375,0.840221405029297,0.0,19.8298664093018,314.0,29.8652935028076,10.0,2.0,0.0,27.8768310546875,8.25507259368896,20.5421104431152,4.51727199554443,0.0,2.72568845748901,5.56634616851807,17.1729431152344,2568.0,0.0,0.129261121153831,0.0,14.6905727386475,6.85058641433716,0.133306607604027,4145.240234375,10.4820117950439,12.0,1.29482793807983,0.50225442647934,14.0841579437256,0.261664479970932,8.99185466766357,385.959991455078,93.5135040283203,0.0,104.0,100.737205505371,38.9521408081055,29.471809387207,8.41408634185791,126.62434387207,18.3541851043701,1.15470051765442,14.9883308410645,4.0,136.310974121094,2.30637145042419
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0638763979077339,0.0,0.0,-0.043231438845396,0.0,0.0,0.0,0.0112932361662388,0.0,4.0,0.0,0.0,0.0,154.223831176758,1.33333337306976,0.0,0.0,0.0,0.0,0.0,128.027679443359,0.0,,0.0,9.0,0.0,97.3420104980469,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.193649172782898,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,37.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.6699981689453,10.847728729248,0.0,0.0,5.00215578079224,0.0,2.91899108886719,0.577350258827209,7.58691644668579,1.20949554443359,0.0,0.867046117782593,0.0,0.0,0.0
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,10.7652025222778,2.0,1.0,128.101608276367,0.97294968366623,0.0,8.57190132141113,-0.623677730560303,6.51575469970703,3.0,3.0,0.155459210276604,6.0,31.5918369293213,1.0,0.147209987044334,0.0,3892.50024414062,11.3126106262207,8.0,4.65621948242188,12.0,-0.369677841663361,0.0,4899.67919921875,0.522757947444916,4.74542760848999,3.11130166053772,5950.0,6.61270570755005,7805.1904296875,21.7924346923828,0.255344122648239,11.9409484863281,0.824619114398956,11.4404754638672,30.5846939086914,8566.5615234375,1.92423570156097,0.0,20.5324516296387,256.0,33.6445198059082,2.0,1.0,3.0,20.5013065338135,1.11716175079346,18.2210941314697,5.40634536743164,1.20855021476746,2.59944033622742,8.13856983184814,16.7177753448486,1223.0,6.0,0.0499225407838821,0.142059713602066,14.5919456481934,11.3592596054077,0.361983865499496,5938.10986328125,11.1564846038818,3.0,0.125,0.681207358837128,7.6308388710022,0.68848043680191,8.49704551696777,,91.9303741455078,1.01408660411835,92.0,58.8056373596191,28.9527835845947,26.8353443145752,4.4553074836731,100.655982971191,16.1788005828857,0.201184466481209,14.3119926452637,2.0,121.302955627441,1.82215714454651
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,2.04299592971802,0.0,0.0,19.3852005004883,0.292477875947952,0.0,1.43887102603912,-0.1414924710989,0.649422585964203,1.0,2.0,-0.0745581761002541,2.0,9.55102062225342,3.0,0.140568628907204,1.0,692.462463378906,4.02216053009033,1.0,0.391107171773911,1.0,-0.0615615732967854,0.0,791.564575195312,0.0,2.08333325386047,0.201531767845154,250.0,0.0,1050.73413085938,1.65096366405487,0.262188702821732,0.0,0.219416096806526,1.93999695777893,9.25914859771729,632.132629394531,0.389442652463913,1.0,2.45438528060913,66.0,2.66758871078491,2.0,0.0,0.0,5.62176561355591,0.5,4.52305269241333,0.440346926450729,0.666666686534882,0.213447719812393,0.597615480422974,3.51516914367676,152.0,1.0,0.0,0.125307783484459,2.05578207969666,0.494655221700668,0.0778684094548225,328.059997558594,1.59731233119965,2.0,0.0,0.0239986199885607,2.14426136016846,0.0824442580342293,0.848921060562134,100.089996337891,22.1711368560791,0.200000002980232,14.0,19.6092414855957,5.8319354057312,7.15331792831421,0.833333313465118,26.2702007293701,4.34238147735596,0.0,2.9873628616333,0.0,19.2670211791992,0.25
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.835255920886993,0.0,0.0,7.98796224594116,0.343413174152374,0.0,0.468852669000626,-0.219208955764771,0.151495426893234,1.0,0.0,0.187467262148857,1.0,7.11111116409302,0.0,-0.225979670882225,0.0,277.480987548828,2.72222232818604,1.0,0.0234473999589682,0.0,0.0636641085147858,0.0,309.458099365234,0.0,1.4693877696991,0.00263523147441447,85.0,0.0,400.168212890625,0.5,0.096225045621395,0.0,0.260491460561752,1.35015892982483,6.85337114334106,91.9251861572266,0.300349175930023,0.0,2.03815960884094,42.0,1.85018289089203,2.0,2.0,1.0,3.72218799591064,0.696238338947296,2.80838751792908,0.259228616952896,0.0,0.182246178388596,0.261830419301987,2.24152088165283,66.0,0.0,0.0,0.0353553406894207,1.13403356075287,0.138123199343681,0.0460565350949764,72.0599975585938,0.300349175930023,0.0,0.333333343267441,0.0129099441692233,0.0,0.0264359842985868,0.0680413842201233,82.3300018310547,12.4033708572388,1.41421353816986,9.0,11.2423791885376,1.41421353816986,4.31245756149292,0.6910440325737,15.5706853866577,2.15090656280518,0.0,1.44990408420563,1.0,12.2935647964478,0.117851130664349
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.94792556762695,0.0,0.0,9.16273975372314,0.0583857260644436,0.0,1.31241810321808,-0.0322740711271763,0.882076680660248,0.0,0.0,0.0289620198309422,7.0,8.10000038146973,0.0,-0.0211227033287287,0.0,463.296020507812,4.76033067703247,2.0,0.591235756874084,5.0,-0.00434265425428748,0.0,481.966888427734,0.0,3.11111116409302,0.39509528875351,121.0,0.0,527.062805175781,0.0,0.0,0.0,0.0,0.492799282073975,7.23420429229736,335.505828857422,0.0,0.0,0.594861328601837,42.0,0.492799282073975,1.0,1.0,1.0,3.61939096450806,0.0,2.80209517478943,0.182246178388596,0.0,0.100000001490116,0.207735031843185,1.94894134998322,92.0,0.0,0.0,0.0,1.35517168045044,0.182246178388596,0.0,486.029998779297,0.942031562328339,0.0,0.0,0.0,10.324803352356,0.0,0.654647946357727,32.6699981689453,11.4944448471069,1.0,12.0,11.2458248138428,0.0,6.25242280960083,0.20412415266037,12.218207359314,4.01502990722656,0.0,2.80307960510254,0.0,13.3289251327515,0.0
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.151522874832153,1.0,0.0,0.0,0.407212108373642,0.0,0.0,-0.154796242713928,0.0,0.0,0.0,-0.161664739251137,1.0,6.0,0.0,0.112854935228825,0.0,50.2172050476074,1.63265311717987,2.0,0.0,0.0,0.0,0.0,48.1998252868652,0.0,5.33333349227905,0.0,28.0,0.0,53.7982864379883,0.0,0.0,0.0,0.0,1.06066012382507,5.207106590271,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,2.91421365737915,0.0,1.06066012382507,0.0572702661156654,0.0,0.178520336747169,0.00721537554636598,0.0,24.0,0.0,0.0190900880843401,0.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0081768035889,0.0,3.0,7.32714033126831,0.0,2.71896457672119,1.56066012382507,13.83327293396,1.1877613067627,0.353553384542465,0.748808205127716,0.0,7.50613260269165,0.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,3.37808275222778,0.0,0.0,19.6369514465332,0.116667233407497,0.0,0.642857134342194,-0.0204532295465469,0.0,0.0,0.0,-0.0550944581627846,2.0,6.0,0.0,-0.00328892027027905,0.0,433.149627685547,3.20000004768372,2.0,0.0,1.0,0.0205029882490635,1.0,403.634490966797,0.0,3.0,0.0,31.0,0.0,368.651885986328,0.0,0.0,0.0,0.0,0.577350258827209,4.99156379699707,43.3590660095215,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,1.39384686946869,1.75631833076477,0.0,0.566946685314178,1.26254642009735,0.288675129413605,29.0,1.0,0.0,0.0,0.0,0.0,0.0,70.0299987792969,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,100.228935241699,0.0,4.0,18.2570877075195,2.0,7.05337905883789,0.288675129413605,23.9097633361816,4.14090394973755,0.0,3.15693640708923,0.0,73.4994583129883,0.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,3.35151839256287,0.0,0.0,34.3729400634766,0.26698899269104,0.0,2.3164176940918,-0.0760945007205009,1.65098083019257,0.0,6.0,0.00300748273730278,0.0,13.0050001144409,9.0,-0.0419346615672112,0.0,1291.48315429688,4.83555555343628,1.0,0.93836784362793,0.0,-0.118898771703243,0.0,1571.24890136719,0.0,1.98347103595734,0.546919941902161,519.0,1.22054314613342,2338.84375,13.8563365936279,0.0,2.41710042953491,0.175925925374031,3.985595703125,12.861442565918,1942.91186523438,0.445511013269424,0.0,6.73738718032837,100.0,10.8864765167236,2.0,0.0,0.0,7.98535537719727,0.200000002980232,7.46243953704834,1.38155233860016,0.0,0.597574770450592,1.8607474565506,6.25888252258301,237.0,0.0,0.0,0.0,5.26281070709229,2.42774963378906,0.0642361119389534,655.030029296875,3.4858717918396,6.0,0.0,0.155536323785782,5.15518665313721,0.129106134176254,2.42994666099548,60.1599998474121,19.9089260101318,0.0,35.0,20.8303699493408,15.9953508377075,9.85794830322266,1.33241188526154,31.660737991333,5.68495750427246,0.0,4.42252826690674,0.0,38.321475982666,0.601001560688019
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.45276260375977,0.0,0.0,21.8069496154785,0.0506796278059483,0.0,1.7166610956192,-0.0164571460336447,1.14081823825836,0.0,4.0,-0.0081827798858285,0.0,10.5155553817749,10.0,-2.13390758290188e-05,0.0,974.025573730469,4.67999982833862,0.0,0.560696184635162,0.0,0.00299776485189795,2.0,1103.66284179688,0.0,2.75,0.304798096418381,301.0,0.0,1437.95703125,2.52506470680237,0.0,0.0,0.16666667163372,1.64113855361938,9.96625518798828,955.37353515625,0.262891709804535,0.0,2.49206042289734,70.0,3.3854022026062,0.0,0.0,0.0,6.06371450424194,0.0,4.62058019638062,0.779208600521088,0.0,0.544631123542786,0.995973110198975,3.81836342811584,166.0,0.0,0.0,0.0,3.00894069671631,1.15062117576599,0.0555555559694767,347.019989013672,1.68282890319824,8.0,0.0,0.0277777779847383,9.63434886932373,0.0907718539237976,1.07964336872101,0.0,29.4255065917969,0.0,18.0,18.9034748077393,13.6529321670532,8.88658905029297,0.910683631896973,27.8069496154785,5.02662801742554,0.0,3.89356637001038,0.0,25.8069496154785,0.0833333358168602
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,1.20876860618591,0.0,0.0,5.66418409347534,0.195098370313644,0.0,0.668933987617493,-0.119906604290009,0.0,1.0,0.0,0.0476569049060345,2.0,8.0,0.0,-0.0183780789375305,0.0,315.930816650391,3.9375,5.0,0.0,0.0,-0.00692140683531761,0.0,309.743591308594,0.0,2.8125,0.0,67.0,2.88449907302856,333.918701171875,0.0,0.0,1.44224953651428,0.0,1.13807117938995,6.56891393661499,135.735977172852,0.0,0.0,1.30473780632019,30.0,0.333333343267441,1.0,0.0,1.0,2.8205931186676,0.0,1.99156379699707,0.51015317440033,0.0,0.203090488910675,0.55579674243927,1.23148417472839,43.0,0.0,0.0,0.0,0.0,0.0912870913743973,0.0,344.019989013672,0.0,0.0,0.0,0.0456435456871986,0.5,0.0,0.0,20.3099994659424,9.13445663452148,0.0,8.0,7.83064794540405,1.0,5.76967525482178,0.5,9.38411331176758,2.97440004348755,0.0,1.6913081407547,0.0,8.66418361663818,0.16666667163372
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.164633721113205,0.0,0.0,1.77446901798248,0.203314870595932,0.0,0.0351364202797413,-0.0672179237008095,0.0,2.0,0.0,0.00201055174693465,0.0,5.0,1.0,-0.0898998230695724,0.0,104.984329223633,4.0,0.0,0.0,0.0,0.0534497611224651,0.0,89.8929061889648,0.0,4.0,0.0,20.0,0.0,63.8594093322754,0.0,0.0,0.0,0.0,0.0,4.12132024765015,12.6999979019165,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,1.35355341434479,0.25,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0200004577637,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,37.2999992370605,6.54893827438354,0.0,2.0,4.66418409347534,0.0,2.58751273155212,0.0,3.66418385505676,1.16056776046753,0.0,0.477604061365128,1.0,2.66418385505676,0.0
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,2.39860916137695,0.0,0.0,16.0210056304932,0.138038620352745,0.0,1.76104366779327,-0.0739396959543228,0.931074023246765,2.0,1.0,0.0434379726648331,3.0,9.55102062225342,2.0,-0.054858572781086,0.0,693.5087890625,4.48148155212402,1.0,0.457889795303345,3.0,0.0428104661405087,0.0,796.62646484375,0.0,2.08333325386047,0.234466820955276,241.0,0.0,1050.01794433594,1.0,0.117851130664349,0.0,0.253436774015427,1.42949759960175,9.09601211547852,659.459533691406,0.286596477031708,0.0,2.47093868255615,64.0,2.85722470283508,1.0,1.0,1.0,5.1611762046814,0.0,4.49757766723633,0.674624979496002,0.0,0.26916179060936,0.988320231437683,3.75531578063965,150.0,1.0,0.0,0.0912870913743973,2.58075833320618,0.893050968647003,0.111313574016094,469.040008544922,1.39961671829224,4.0,0.200000002980232,0.0592965446412563,7.57547664642334,0.10412809252739,0.870627224445343,45.560001373291,14.8544330596924,1.0,16.0,15.5781946182251,6.88320255279541,7.2579607963562,0.469416111707687,19.7167625427246,4.41433906555176,0.0,3.18910694122314,0.0,17.8274803161621,0.136082768440247
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.643270075321198,0.0,0.0,11.8469696044922,0.157858401536942,0.0,0.199653878808022,-0.0916610360145569,0.0682109594345093,0.0,0.0,0.103301033377647,0.0,10.0,0.0,-0.145895257592201,0.0,273.602447509766,4.76033067703247,0.0,0.00745355989784002,0.0,0.080022431910038,0.0,281.453369140625,0.333333343267441,4.48000001907349,0.0,130.0,0.0,319.592895507812,0.0,0.0,0.5,0.0,1.41222512722015,8.14626407623291,163.687026977539,0.0,1.0,1.54151904582977,40.0,1.48079812526703,3.0,1.0,1.0,3.99236512184143,0.721124768257141,2.45854473114014,0.265360414981842,0.0,0.193169504404068,0.147634759545326,1.37824678421021,81.0,0.0,0.0,0.0,0.560840666294098,0.0991049334406853,0.0,106.080001831055,0.19245009124279,0.0,0.333333343267441,0.025000000372529,0.0,0.0,0.0,102.690002441406,14.1233472824097,2.37841415405273,10.0,12.0451154708862,0.0,5.0663857460022,0.879652798175812,15.0133867263794,2.14214968681335,0.0,1.32277643680573,0.0,13.1006908416748,0.16666667163372
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InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,1.32507383823395,0.0,0.0,12.8229207992554,0.253664493560791,0.0,0.725723266601562,-0.106612525880337,0.427226692438126,1.0,2.0,0.00391872506588697,0.0,10.0833330154419,5.0,0.0082709826529026,0.0,466.31787109375,4.296875,0.0,0.191228032112122,0.0,0.0267272628843784,0.0,519.428588867188,0.0,2.77777767181396,0.0700797289609909,206.0,0.0,659.110595703125,1.31037068367004,0.0,0.0,0.0833333358168602,2.0808801651001,9.13782787322998,319.958770751953,0.096225045621395,1.0,2.0483078956604,56.0,1.94267082214355,3.0,0.0,0.0,5.16289377212524,1.30139529705048,3.70211458206177,0.410175681114197,0.0,0.240780279040337,0.351632565259933,2.47831320762634,126.0,0.0,0.0,0.0,1.65307700634003,0.284123659133911,0.0277777779847383,157.050003051758,1.18122553825378,4.0,0.0,0.0276371147483587,3.30192732810974,0.0263114888221025,0.829344630241394,71.4400024414062,15.4578638076782,0.0,15.0,13.9373016357422,7.06555128097534,5.92857313156128,1.0,19.2096767425537,3.08785343170166,0.0,2.10913634300232,1.0,17.989107131958,0.333333343267441
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InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.87278091907501,0.0,0.0,6.16246128082275,0.0560911558568478,0.0,1.20425724983215,-0.0289624854922295,0.766185581684113,0.0,0.0,0.0252738296985626,4.0,7.11111116409302,0.0,-0.0169413592666388,,398.915283203125,3.23966932296753,2.0,0.223913550376892,4.0,-0.00701768137514591,,430.057098388672,0.0,1.70414197444916,0.0524377413094044,86.0,1.3731781244278,518.270385742188,0.0,0.0,1.0,0.0833333358168602,1.06903564929962,6.69023466110229,145.331512451172,0.142258897423744,0.0,1.40829122066498,40.0,1.30473780632019,1.0,1.0,1.0,3.43006896972656,0.0,2.81349611282349,0.570301592350006,0.0,0.264223843812943,0.625612914562225,1.99955224990845,67.0,1.0,0.0,0.0,1.20977282524109,0.617442071437836,0.0645497217774391,369.029998779297,0.469913214445114,0.0,0.0,0.0577350258827209,3.96540641784668,0.0934172347187996,0.176776692271233,32.6699981689453,10.4944448471069,1.0,10.0,10.2458248138428,2.14913988113403,5.7084527015686,0.402368932962418,12.3843927383423,3.44259929656982,0.0,2.58952522277832,0.0,11.3289251327515,0.117851130664349
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.271017521619797,0.0,0.0,1.33209192752838,0.138594746589661,0.0,0.078567422926426,-0.0584019608795643,0.0,1.0,0.0,-0.0156823098659515,0.0,5.0,2.0,0.0135728493332863,0.0,131.091705322266,4.0,1.0,0.0,0.0,-0.00878595560789108,0.0,110.655799865723,0.0,4.0,0.0,20.0,1.65096366405487,79.1377639770508,0.0,0.0,0.0,0.0,0.0,4.12132024765015,17.0717945098877,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,0.0,0.0,80.0100021362305,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,17.0699996948242,5.77446889877319,0.0,2.0,4.33209180831909,0.0,3.14029908180237,0.0,3.33209204673767,1.4797191619873,0.0,0.661866188049316,0.0,2.33209204673767,0.0
InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,4.1639347076416,0.0,1.0,35.5445671081543,0.397951990365982,0.0,3.17136979103088,-0.272665917873383,2.19632315635681,0.0,1.0,0.121181190013885,4.0,15.8790168762207,5.0,-0.0286766160279512,0.0,1481.61572265625,7.51300716400146,4.0,1.35950696468353,2.0,-0.144483238458633,0.0,1754.67114257812,0.0,3.50459718704224,0.851256906986237,890.0,1.62232732772827,2478.02001953125,5.45069169998169,0.117851130664349,0.791184723377228,0.283505767583847,2.72936582565308,14.6564893722534,2326.89965820312,0.469534516334534,0.0,4.92220067977905,108.0,7.37294006347656,0.0,0.0,1.0,8.69318008422852,0.0,7.49593687057495,1.31613075733185,0.0,0.510628163814545,2.08294653892517,6.51443958282471,344.0,3.0,0.0,0.0456435456871986,5.20581722259521,2.62883520126343,0.102765679359436,1696.06005859375,3.68484306335449,5.0,1.04004192352295,0.126998826861382,9.47962951660156,0.146612524986267,2.71211409568787,,23.5744094848633,1.88988161087036,32.0,25.3536548614502,13.6788063049316,12.3026914596558,0.946699976921082,34.6274223327637,7.54860019683838,0.0,5.38460636138916,0.0,35.0462913513184,0.330933094024658
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InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,3.47465872764587,0.0,0.0,14.6644620895386,0.0618683211505413,0.0,2.22244310379028,-0.0366798937320709,1.44650459289551,0.0,0.0,0.0339780114591122,13.0,18.0,0.0,-0.0256960652768612,0.0,848.897766113281,15.0588235855103,2.0,0.934444844722748,12.0,-0.00233474373817444,0.0,834.167785644531,0.0,15.0,0.598252296447754,941.0,4.14462566375732,822.486511230469,0.0,0.0,0.0,0.0,0.492799282073975,13.4768447875977,691.538146972656,0.0,0.0,0.348461717367172,68.0,0.246399641036987,1.0,1.0,1.0,6.1911826133728,0.0,4.24740028381348,0.157735019922256,0.0,0.141421362757683,0.111535504460335,2.53791379928589,413.0,0.0,0.0,0.0,1.66957592964172,0.0788675099611282,0.0,2095.03002929688,1.09218013286591,0.0,0.0,0.0,21.215217590332,0.0,0.709787964820862,32.6699981689453,19.4944458007812,1.0,16.0,18.2458248138428,0.0,12.4950637817383,0.288675129413605,18.0520210266113,7.85312223434448,0.0,5.35199308395386,0.0,16.9965553283691,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.654852211475372,0.0,0.0,10.0438623428345,0.255220711231232,0.0,0.280117720365524,-0.131692856550217,0.065618097782135,0.0,0.0,0.0570121109485626,2.0,9.0,0.0,-0.0194794684648514,0.0,261.248962402344,4.83950614929199,2.0,0.0,0.0,-0.117917880415916,0.0,263.628570556641,0.0,3.55555558204651,0.0,96.0,0.0,284.332672119141,0.0,0.0,0.0,0.0,1.08925569057465,7.27602100372314,144.633926391602,0.0,0.0,1.20710682868958,34.0,0.804737865924835,1.0,1.0,1.0,3.20102000236511,0.646330416202545,2.12665247917175,0.203561648726463,0.0,0.120710678398609,0.151606187224388,1.37965285778046,63.0,0.0,0.0,0.0,0.537457466125488,0.0591247007250786,0.0,153.059997558594,0.0,0.0,0.0,0.0158113874495029,1.0,0.0,0.0,96.9800033569336,12.4033708572388,1.0,9.0,10.0761938095093,0.81649661064148,4.61131620407104,0.5,11.8510341644287,2.21224331855774,0.0,1.25200533866882,2.0,11.7955665588379,0.16666667163372
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.940455734729767,0.0,,1.0,0.00145821506157517,0.0,0.534377872943878,-0.000488055811729282,0.303561210632324,0.0,1.0,-0.000225165713345632,0.0,5.14285707473755,5.0,-1.5397899915115e-05,,310.962677001953,2.34375,1.0,0.0641500279307365,0.0,-4.88075784232933e-07,,320.438293457031,0.0,1.5,0.0,42.0,1.85053586959839,355.858245849609,0.0,0.0,1.0,0.102062076330185,0.40824830532074,5.11288404464722,36.9196434020996,0.102062076330185,,0.433012694120407,30.0,0.40824830532074,,,,2.74318218231201,0.0,1.89384686946869,0.19245009124279,0.0,0.16666667163372,0.16666667163372,1.30671286582947,45.0,0.0,0.0,0.0,0.901047587394714,0.128300055861473,0.0320750139653683,183.0,0.20412415266037,5.0,0.0,0.0,6.08364343643188,0.0320750139653683,0.0,0.0,7.0,0.0,5.0,7.0,3.04182171821594,4.38675117492676,0.288675129413605,8.0,2.41068363189697,0.0,1.65470051765442,,5.0,0.0
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,5.14895248413086,1.0,2.0,56.3021469116211,0.870891332626343,0.200000002980232,2.91905474662781,-0.450433939695358,1.97462999820709,2.0,0.0,0.0119366915896535,5.0,22.2908096313477,3.0,0.0978848561644554,0.0,1783.03979492188,9.46745586395264,6.0,1.23979723453522,3.0,-0.145314767956734,0.0,2045.14758300781,0.0,5.51770114898682,0.749907076358795,1467.0,5.73597860336304,2795.91064453125,7.17539262771606,0.0,6.37799167633057,0.0,6.38302421569824,19.4827632904053,3302.05419921875,0.0,0.0,7.42681550979614,132.0,9.33353137969971,3.0,0.0,1.0,11.456976890564,1.09913980960846,9.71830940246582,2.59340453147888,2.11227893829346,1.30723750591278,2.49055099487305,6.34292984008789,423.0,2.0,0.0645497217774391,0.0,4.81333684921265,2.71952247619629,0.0,2266.07006835938,3.73782420158386,0.0,0.0,0.350518107414246,5.49202013015747,0.0,2.56253910064697,93.1399993896484,31.0068016052246,0.0,49.0,30.1552925109863,14.7560434341431,15.7806034088135,2.53575944900513,44.8664131164551,8.83952713012695,0.16666667163372,7.18122243881226,1.0,57.9655265808105,1.18995404243469
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,0.0,0.0,0.0,0.125866964459419,0.0,,-0.0210136231034994,,0.0,0.0,-0.0511213056743145,0.0,5.0,0.0,0.00920144189149141,0.0,,2.25,0.0,,0.0,0.0,0.0,,0.0,4.0,,18.0,0.0,,0.0,,0.0,,,,,,0.0,,16.0,,1.0,1.0,0.0,,0.0,,,0.0,,,,19.0,0.0,,,,,,80.0299987792969,,0.0,0.0,,0.0,,,29.4300003051758,6.49444532394409,1.0,2.0,5.24582433700562,0.0,,,5.21792840957642,,,,0.0,2.33209204673767,
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.20450973510742,0.0,0.0,30.6373195648193,0.373131155967712,0.0,2.29928851127625,-0.168569728732109,1.51010203361511,1.0,2.0,-0.0904469639062881,7.0,17.0526313781738,5.0,0.125722497701645,0.0,1153.22277832031,9.83364868164062,4.0,0.877377927303314,3.0,-0.0274673625826836,2.0,1251.40393066406,0.0,6.81656789779663,0.436116397380829,846.0,0.0,1534.23889160156,0.685006737709045,0.0,0.0,0.0833333358168602,1.66449689865112,14.0875759124756,1372.50964355469,0.107038088142872,0.0,2.31749081611633,84.0,2.72201633453369,1.0,0.0,1.0,7.44298601150513,0.5,5.2708568572998,0.743748545646667,0.0,0.36873984336853,1.05117642879486,4.12040996551514,343.0,0.0,0.0,0.0,3.07757043838501,1.15451741218567,0.0277777779847383,1102.05004882812,2.05220913887024,4.0,0.0,0.0372678004205227,15.6577882766724,0.0320644564926624,1.27523279190063,40.5400009155273,36.3344345092773,0.0,23.0,24.0662136077881,10.6466913223267,12.329610824585,0.945705771446228,29.0068683624268,7.41583490371704,0.0,5.03468084335327,1.0,28.8810997009277,0.0833333358168602
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,2.8204391002655,0.0,0.0,25.2457790374756,0.232532426714897,0.0,1.93513536453247,-0.187744572758675,1.23141872882843,0.0,0.0,0.168596476316452,0.0,12.4567470550537,4.0,-0.151890367269516,0.0,1036.65856933594,5.55765581130981,0.0,0.668068289756775,0.0,0.0579595826566219,0.0,1202.75439453125,0.0,3.02972650527954,0.395653486251831,463.0,0.534522473812103,1630.3662109375,2.67269611358643,0.096225045621395,0.970983564853668,0.287457466125488,2.42963314056396,11.5436058044434,1000.39855957031,0.397697448730469,0.0,3.2659478187561,80.0,3.75915741920471,1.0,2.0,1.0,6.74056482315063,0.25,5.65913534164429,0.958498179912567,0.0,0.508522272109985,1.17843973636627,4.21049928665161,238.0,0.0,0.0,0.0684653222560883,3.02671766281128,1.17527985572815,0.137453347444534,436.070007324219,1.99130082130432,0.0,0.965489387512207,0.0656435489654541,3.96540641784668,0.165573254227638,1.46201717853546,106.389999389648,25.1166439056396,1.5,21.0,22.5822277069092,5.61932992935181,9.17846202850342,1.00886201858521,33.6116142272949,5.22352361679077,0.0,3.99032306671143,1.0,29.4144744873047,0.25
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,1.78574120998383,0.0,0.0,0.0,0.166126951575279,0.0,0.892693340778351,-0.149864181876183,0.302304536104202,0.0,0.0,0.0878226011991501,2.0,5.14285707473755,0.0,-0.0210218951106071,0.0,412.799987792969,1.85185182094574,2.0,0.0866025388240814,0.0,0.0,0.0,440.550811767578,0.0,0.959999978542328,0.0,40.0,0.81649661064148,535.55712890625,0.0,0.117851130664349,0.5,0.235702261328697,1.13807117938995,5.27602100372314,0.0,0.117851130664349,0.0,1.04044008255005,32.0,0.471404522657394,0.0,0.0,1.0,2.88547134399414,0.0,2.29033637046814,0.883489549160004,0.0,0.355779260396957,0.749136328697205,1.33083724975586,36.0,1.0,0.0,0.0645497217774391,0.471404522657394,0.346410155296326,0.151152268052101,247.029998779297,0.117851130664349,0.0,0.0,0.122474484145641,1.0,0.0866025388240814,0.0,56.6199989318848,13.847728729248,0.5,5.0,9.50071144104004,1.0,5.28041839599609,0.471404522657394,13.9192867279053,2.93846535682678,0.0,2.29753971099854,0.0,10.1755409240723,0.16666667163372
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,2.14216327667236,0.0,1.0,18.9928302764893,0.27905410528183,0.0,1.42868208885193,-0.258491635322571,0.969816863536835,0.0,1.0,0.199997544288635,0.0,11.484375,8.0,-0.0879223123192787,,846.215026855469,5.36507940292358,0.0,0.464180260896683,0.0,0.00060497474623844,,968.264526367188,0.0,2.76543211936951,0.250395506620407,362.0,1.07576775550842,1294.69812011719,3.14734530448914,0.0,1.01626551151276,0.151374712586403,1.81439781188965,10.6733617782593,913.325561523438,0.251375645399094,0.0,2.83498930931091,74.0,3.97108125686646,0.0,1.0,0.0,6.14849710464478,0.0,5.12524175643921,0.570337891578674,0.5,0.255252510309219,0.765579283237457,4.04780149459839,194.0,0.0,0.0,0.0,3.36411070823669,0.857429087162018,0.0518340393900871,519.030029296875,2.09264492988586,7.0,0.0,0.0410666055977345,8.73702907562256,0.0675251036882401,1.38631558418274,41.8199996948242,16.9089260101318,0.0,21.0,17.3286457061768,11.1401453018188,8.3441276550293,0.75809121131897,23.5455856323242,4.62404251098633,0.0,3.08552765846252,1.0,23.1587371826172,0.136082768440247
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.35615253448486,0.0,2.0,7.77074480056763,0.358482718467712,0.5,0.885225236415863,-0.242228090763092,0.499630033969879,0.0,3.0,0.0846905708312988,1.0,6.69421482086182,6.0,-0.0559304244816303,0.0,427.274810791016,2.55999994277954,0.0,0.21403905749321,0.0,0.0349875167012215,0.0,490.998901367188,0.0,1.24099719524384,0.0907282754778862,108.0,0.0,658.041564941406,1.65096366405487,0.117851130664349,0.0,0.234708055853844,1.29197371006012,6.97469139099121,220.76725769043,0.330230087041855,0.0,1.95425176620483,52.0,2.23966002464294,0.0,0.0,0.0,4.36928701400757,0.0,3.55187177658081,0.343271672725677,0.447213590145111,0.192386731505394,0.418364018201828,2.93724489212036,86.0,0.0,0.0,0.0294627826660872,2.07214522361755,0.357420712709427,0.0580769516527653,199.029998779297,1.23621129989624,3.0,0.0,0.0138888889923692,2.44948983192444,0.058547168970108,0.668470025062561,0.0,12.3234071731567,0.0,11.0,12.6604595184326,6.89817905426025,5.20286798477173,0.622008442878723,17.7670211791992,2.94723916053772,0.0,2.03756427764893,1.0,12.9925518035889,0.0833333358168602
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.985086858272552,0.0,,2.95173740386963,0.0253398139029741,0.0,0.560145676136017,-0.00822960771620274,0.31843826174736,0.0,1.0,-0.0041178073734045,0.0,5.14285707473755,6.0,-0.000310150673612952,,338.915740966797,2.34375,0.0,0.0727392956614494,0.0,-1.23409672596608e-05,,351.276214599609,0.0,1.5,0.0,42.0,0.0,386.591156005859,0.0,0.0,0.0,0.102062076330185,0.40824830532074,5.11288404464722,38.188850402832,0.102062076330185,,0.433012694120407,30.0,0.40824830532074,,,,2.74318218231201,0.0,1.89384686946869,0.218217894434929,0.0,0.188982233405113,0.188982233405113,1.30671286582947,45.0,0.0,0.0,0.0,0.901047587394714,0.145478591322899,0.0320750139653683,102.01000213623,0.20412415266037,5.0,0.0,0.0,6.08364343643188,0.0363696478307247,0.0,0.0,14.7127532958984,0.0,5.0,8.95173740386963,3.04182171821594,4.5206446647644,0.288675129413605,11.9034748077393,2.4776303768158,0.0,1.73200392723083,,8.90347480773926,0.0
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,5.88221168518066,0.0,0.0,36.0811233520508,0.400347799062729,0.0,4.74275922775269,-0.288302630186081,2.94334697723389,0.0,0.0,0.0832501947879791,4.0,16.3718814849854,0.0,0.00632217526435852,3.0,1633.17199707031,8.44444465637207,6.0,2.08979415893555,1.0,0.0171732269227505,0.0,1805.58056640625,0.0,5.731529712677,1.42625081539154,1053.0,0.0,2270.97607421875,2.12515473365784,0.235702261328697,0.0,0.367851138114929,2.04248833656311,14.3720331192017,1537.13537597656,0.308222562074661,0.0,2.99949240684509,96.0,2.52201461791992,0.0,0.0,0.0,8.48093032836914,0.0,6.18097400665283,1.25884675979614,0.0,0.57284140586853,2.01977753639221,4.98884916305542,434.0,4.0,0.0,0.246399641036987,2.96899318695068,1.70295691490173,0.284187465906143,1469.10998535156,1.96641004085541,0.0,2.01364183425903,0.0240562614053488,2.40685200691223,0.277662605047226,1.34123980998993,220.399993896484,41.2631645202637,0.0,21.0,33.7341079711914,5.34212827682495,13.4667634963989,1.21886551380157,43.2590675354004,9.38737010955811,0.0,7.46866369247437,0.0,36.5402870178223,0.117851130664349
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,2.02714014053345,0.0,0.0,10.4474334716797,0.267620921134949,0.0,1.18738877773285,-0.100243918597698,0.670563280582428,1.0,0.0,-0.0597582273185253,3.0,10.0,0.0,0.0223692487925291,1.0,506.337524414062,5.76000022888184,3.0,0.376270294189453,2.0,-0.0409503616392612,0.0,495.255218505859,0.0,5.53086423873901,0.106932736933231,143.0,1.31037068367004,499.298583984375,1.0,0.0,0.365148365497589,0.0,1.20710682868958,7.98312759399414,297.954071044922,0.0,0.0,0.617851138114929,38.0,0.603553414344788,1.0,0.0,0.0,3.71708273887634,0.5,2.40109062194824,0.251847326755524,0.0,0.170555755496025,0.199702873826027,1.0496461391449,98.0,1.0,0.0,0.0,0.607710719108582,0.206968367099762,0.0,394.040008544922,0.394337564706802,0.0,0.0,0.0215165745466948,1.65096366405487,0.0,0.16666667163372,88.620002746582,18.036678314209,0.0,9.0,13.169939994812,2.40685200691223,6.85622787475586,0.569035589694977,15.1105937957764,4.39714527130127,0.0,3.32417607307434,1.0,12.6070861816406,0.235702261328697
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,8.74738883972168,0.0,2.0,61.1504821777344,0.473808616399765,0.5,7.94208669662476,-0.322112530469894,4.06097221374512,0.0,1.0,0.221353486180305,2.0,21.043478012085,6.0,-0.109405919909477,1.0,1752.31420898438,9.474609375,6.0,2.92942762374878,2.0,-0.14921361207962,0.0,1942.80236816406,0.0,8.08080768585205,1.95559465885162,1358.0,3.15294861793518,2543.615234375,0.47247040271759,0.0,3.37373065948486,0.102062076330185,3.78741121292114,17.5102252960205,2293.203125,0.0510310381650925,0.0,6.46712684631348,110.0,6.43130207061768,2.0,0.0,0.0,10.537223815918,0.5,6.36388301849365,4.39034080505371,0.571428596973419,3.12832951545715,8.5475435256958,5.47923421859741,441.0,2.0,0.371539771556854,0.0,3.17033576965332,7.79833030700684,0.0320750139653683,1703.08996582031,1.83502876758575,5.0,0.0,0.0830857455730438,7.54321908950806,0.0278125647455454,1.1878776550293,140.210006713867,50.4915390014648,0.0,30.0,51.0366020202637,4.20838594436646,16.746898651123,2.93808770179749,64.7498016357422,12.3679504394531,0.380900830030441,12.6274166107178,0.0,57.0192337036133,0.348461717367172
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,4.73915815353394,0.0,1.0,31.1003189086914,0.561092436313629,0.0,3.36687994003296,-0.313222765922546,2.27283525466919,0.0,2.0,0.0247021354734898,10.0,20.7270412445068,5.0,-0.06329395622015,0.0,1564.6083984375,11.1111106872559,7.0,1.10146379470825,4.0,0.0447469837963581,0.0,1754.20861816406,0.090909093618393,6.84297513961792,0.64728307723999,2141.0,1.55316507816315,2248.57763671875,1.20342600345612,0.096225045621395,0.854574024677277,0.417703211307526,2.60092878341675,18.192024230957,1681.29248046875,0.490369111299515,0.0,3.91007947921753,128.0,4.62159204483032,0.0,1.0,2.0,10.7594470977783,0.0,8.69339942932129,1.05574464797974,0.111111111938953,0.607871890068054,1.45271718502045,6.99975633621216,736.0,1.0,0.0,0.0322748608887196,5.34483909606934,1.51280200481415,0.176365107297897,2831.07006835938,3.19776630401611,4.0,1.31037068367004,0.025000000372529,19.8612461090088,0.154757931828499,2.0722393989563,72.3600006103516,29.3488788604736,1.4633172750473,33.0,31.0181159973145,11.4403142929077,15.6549215316772,1.21886551380157,40.263988494873,9.60249137878418,0.0,6.95916938781738,1.0,37.1250495910645,0.117851130664349
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,3.9660632610321,0.0,2.0,27.5719432830811,0.516918659210205,0.111111111938953,2.90135836601257,-0.282930165529251,1.93110454082489,0.0,0.0,-0.218888372182846,8.0,11.484375,0.0,0.335050463676453,1.0,1196.32421875,5.91499996185303,8.0,0.97795855998993,0.0,-0.121891334652901,0.0,1334.7373046875,0.333333343267441,3.5,0.599136173725128,394.0,0.0,1663.29089355469,0.0,0.0,0.0,0.20412415266037,1.39616239070892,10.5102252960205,1155.04479980469,0.131094351410866,0.0,1.9997581243515,72.0,2.49206042289734,0.0,0.0,2.0,6.1151123046875,0.0,4.88443088531494,1.58054578304291,0.0,0.721074879169464,2.04629731178284,3.84427785873413,223.0,0.0,0.0,0.0,2.94460463523865,2.25974726676941,0.0912870913743973,814.059997558594,1.40857458114624,0.0,0.0,0.167705103754997,7.8177809715271,0.0787234753370285,0.946699976921082,82.3300018310547,29.5244197845459,0.0,18.0,23.6123294830322,2.74635624885559,10.3172674179077,0.606493055820465,35.8535461425781,6.41568565368652,0.0,5.22879409790039,0.0,31.5990962982178,0.117851130664349
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InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,3.86295175552368,0.0,0.0,32.5471611022949,0.281095534563065,0.0,2.70886492729187,-0.155013367533684,1.7320464849472,3.0,2.0,0.0737217962741852,1.0,13.9591836929321,7.0,-0.0291728228330612,0.0,1356.65380859375,5.78000020980835,0.0,1.03120076656342,1.0,-0.0663832873106003,0.0,1621.06530761719,0.0,2.88000011444092,0.591856837272644,701.0,0.0,2288.08251953125,6.07259321212769,0.117851130664349,0.0,0.274971663951874,3.28471231460571,13.4054126739502,1744.9150390625,0.544827580451965,1.0,4.77707195281982,102.0,6.46119165420532,2.0,0.0,0.0,8.49438858032227,0.595275402069092,7.10202932357788,1.38852727413177,0.0,0.658393144607544,1.71969139575958,5.88682413101196,318.0,0.0,0.0,0.102062076330185,4.59363174438477,1.83527803421021,0.148484319448471,499.070007324219,3.30791139602661,4.0,0.5,0.107262946665287,4.70643424987793,0.181132480502129,2.19343996047974,118.680000305176,28.5311241149902,0.400000005960464,29.0,26.6095199584961,11.3806419372559,10.424334526062,1.3717850446701,40.8041305541992,6.33429670333862,0.0,5.07208108901978,1.0,41.4958534240723,0.414266437292099
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,4.9187331199646,0.0,1.0,43.5204277038574,0.477977275848389,0.0,3.48682379722595,-0.262556284666061,2.30371904373169,3.0,2.0,-0.0298000331968069,5.0,17.4156379699707,7.0,0.108117580413818,0.0,1802.4521484375,7.70914125442505,4.0,1.33746612071991,1.0,-0.129957720637321,0.0,2171.34350585938,0.142857149243355,3.75887584686279,0.84205812215805,1290.0,0.0,3101.12280273438,6.07259321212769,0.117851130664349,0.0,0.377033710479736,3.68395328521729,16.5182971954346,2867.53491210938,0.580272614955902,1.0,5.64471054077148,130.0,8.19163990020752,2.0,0.0,1.0,10.5790491104126,0.5,9.07678031921387,1.58810973167419,0.181818187236786,0.720680296421051,2.07134246826172,7.6777491569519,454.0,0.0,0.0,0.102062076330185,6.41850185394287,2.33332943916321,0.182595908641815,1212.07995605469,4.60254621505737,4.0,0.5,0.11977531015873,10.957688331604,0.181140303611755,3.43117141723633,112.309997558594,33.89111328125,1.06365919113159,38.0,33.4401702880859,16.6691360473633,13.530873298645,1.43883216381073,49.4412994384766,8.37937355041504,0.0,6.44461059570312,0.0,50.8839721679688,0.441638320684433
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.174620419740677,0.0,0.0,0.0,0.25019508600235,0.0,0.0,-0.089219331741333,0.0,1.0,0.0,-0.0849447548389435,1.0,5.0,0.0,0.049066536128521,0.0,96.9404983520508,2.25,1.0,0.0,0.0,0.0,0.0,84.3220977783203,0.0,4.0,0.0,18.0,0.0,72.0672760009766,0.0,0.0,0.0,0.0,0.40824830532074,4.28445720672607,0.0,0.0,0.0,0.0,16.0,0.0,1.0,0.0,0.0,1.80209517478943,0.5,0.81649661064148,0.0372678004205227,0.0,0.0645497217774391,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,63.3199996948242,6.90892601013184,0.0,2.0,4.8303689956665,1.0,2.63991904258728,0.40824830532074,5.60483837127686,1.18953263759613,0.0,0.597862660884857,1.0,3.10693192481995,0.0
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.38297247886658,0.0,0.0,9.60148525238037,0.240893259644508,0.0,0.65975022315979,-0.136895745992661,0.252809941768646,3.0,2.0,-0.0305178519338369,0.0,8.10000038146973,0.0,0.0779091194272041,0.0,393.573913574219,2.93877553939819,1.0,0.0864295363426208,0.0,-0.0146015724167228,0.0,440.985931396484,0.5,1.55017304420471,0.0105409258976579,112.0,0.666666686534882,589.127807617188,0.5,0.096225045621395,2.14913988113403,0.248005643486977,2.12537145614624,7.72361469268799,175.712432861328,0.318447262048721,1.0,2.80400538444519,48.0,2.82290863990784,2.0,0.0,0.0,4.32162237167358,0.5,3.38456106185913,0.681834280490875,0.0,0.306806236505508,0.65086829662323,2.34356737136841,75.0,0.0,0.0,0.0288675129413605,1.16404354572296,0.472391486167908,0.0706449747085571,234.050003051758,0.566452920436859,1.0,0.0,0.0884900167584419,0.0,0.0652283281087875,0.111111111938953,63.6399993896484,12.6289024353027,0.81649661064148,12.0,12.1040439605713,1.41421353816986,5.73548746109009,0.897568464279175,16.9895553588867,2.7536633014679,0.0,1.97973811626434,0.0,14.62965965271,0.350732952356339
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,15.9948968887329,9.0,0.0,257.476348876953,0.537679433822632,0.0,14.6378126144409,0.0640422403812408,13.1021499633789,0.0,0.0,-0.113140396773815,0.0,13.4399995803833,0.0,-0.516125321388245,0.0,3737.89013671875,2.22222232818604,0.0,10.4271688461304,2.0,0.098790593445301,11.0,5521.00732421875,0.0,0.473372787237167,7.06581735610962,612.0,0.0,10761.94140625,0.0,0.875347077846527,0.0,3.41489005088806,17.9416656494141,16.0773506164551,5540.1494140625,10.5035638809204,0.0,37.7298583984375,164.0,74.986930847168,0.0,0.0,0.0,11.7900638580322,0.0,13.9834394454956,21.6349868774414,0.0,5.49936676025391,46.4662895202637,12.7873115539551,218.0,1.0,0.850397050380707,0.937809228897095,11.3360023498535,95.3409118652344,3.85983943939209,256.109985351562,8.92353630065918,0.0,0.0,7.32742929458618,0.0,12.4850835800171,6.01158380508423,0.0,105.840286254883,0.0,70.0,46.4691123962402,0.0,17.550178527832,4.779700756073,125.025894165039,9.85243892669678,0.716506361961365,13.0620403289795,0.0,277.422973632812,5.76606512069702
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.163299322128296,0.0,0.0,0.0,0.0653609186410904,0.0,0.0,-0.041026946157217,0.0,0.0,0.0,0.0393256060779095,0.0,5.0,0.0,-0.0309791192412376,0.0,103.42862701416,2.25,0.0,0.0,0.0,0.0,0.0,89.8000946044922,0.0,4.0,0.0,18.0,0.0,79.2500381469727,0.0,0.0,0.0,0.0,0.40824830532074,4.28445720672607,0.0,0.0,0.0,0.0,16.0,0.0,1.0,1.0,1.0,1.80209517478943,0.0,0.81649661064148,0.0816496610641479,0.0,0.200000002980232,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,80.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,6.49444532394409,1.0,2.0,5.24582433700562,0.0,3.30267548561096,0.40824830532074,4.88583660125732,1.27700138092041,0.0,0.928863227367401,0.0,2.66418385505676,0.0
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,2.34598922729492,0.0,0.0,12.0,0.330312192440033,0.0,1.61077451705933,-0.364858984947205,0.0,0.0,0.0,0.480397492647171,0.0,11.0,0.0,-0.39861935377121,0.0,448.139801025391,3.59999990463257,0.0,0.0,0.0,0.117924742400646,0.0,479.096496582031,1.5,1.9753086566925,0.0,142.0,0.0,650.635986328125,0.0,0.0,0.0,0.0,4.44337558746338,9.23205089569092,379.755004882812,0.0,0.0,5.73205089569092,50.0,3.65470051765442,1.0,0.0,3.0,4.83012723922729,0.0,3.73205089569092,2.19077062606812,0.0,1.12487936019897,3.13577365875244,2.0,62.0,0.0,0.0245071537792683,0.0,0.0,1.7806499004364,0.0,674.049987792969,0.0,0.0,0.0,0.508888065814972,0.0,0.0,0.0,36.5999984741211,18.504846572876,0.0,18.0,19.4545764923096,0.0,8.42104530334473,1.46225047111511,27.213399887085,3.85773015022278,0.096225045621395,3.91284251213074,0.0,21.9867744445801,1.28867518901825
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,1.61036562919617,0.0,0.0,16.5437164306641,0.41605669260025,0.0,1.02552545070648,-0.17573007941246,0.456179112195969,1.0,0.0,-0.0160318668931723,1.0,11.0769233703613,0.0,-0.118189662694931,0.0,606.211242675781,5.02422142028809,1.0,0.225328728556633,1.0,0.0720535889267921,0.0,666.310424804688,0.0,3.32409977912903,0.0981440246105194,262.0,0.333333343267441,847.530395507812,2.38110160827637,0.117851130664349,1.21644043922424,0.151374712586403,1.72744655609131,9.8449354171753,554.610595703125,0.243120849132538,0.0,2.33629703521729,60.0,2.44317555427551,1.0,2.0,1.0,5.57005214691162,0.0,3.68898367881775,0.543313920497894,0.0,0.425910323858261,0.594139099121094,2.84900808334351,143.0,2.0,0.0,0.0589255653321743,1.74382984638214,0.425063639879227,0.0558150969445705,573.070007324219,1.07013893127441,0.0,2.62074136734009,0.0382757559418678,0.0,0.0539997443556786,0.634585499763489,17.0699996948242,15.9343976974487,1.59054148197174,14.0,15.3815498352051,1.31037068367004,7.68904685974121,1.04433107376099,20.2950038909912,3.95189094543457,0.0,2.96202850341797,0.0,17.2950038909912,0.20412415266037
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,11.668119430542,3.0,1.0,96.721534729004,0.882859885692596,0.0,9.41854858398438,-0.334104150533676,6.94144344329834,1.0,2.0,-0.211837515234947,13.0,35.3107643127441,10.0,0.226067692041397,0.0,3620.32958984375,14.6319446563721,7.0,4.91856336593628,9.0,-0.0621835589408875,2.0,4396.54541015625,0.0,6.95155715942383,3.38395380973816,8301.0,5.09344291687012,6668.5380859375,8.10690975189209,0.0721687823534012,4.04143524169922,0.508357048034668,10.575098991394,31.7000961303711,6595.490234375,1.22368335723877,0.0,17.9087390899658,240.0,26.2441005706787,3.0,0.0,1.0,19.643497467041,1.43938672542572,17.206615447998,6.50152826309204,1.09162104129791,2.52933573722839,10.8333721160889,14.3236303329468,1757.0,4.0,0.224923878908157,0.0721687823534012,11.5602998733521,14.6406936645508,0.366010159254074,6757.08984375,8.4569091796875,4.0,0.0,1.06487166881561,0.0,0.80411422252655,6.21558332443237,104.139999389648,64.4323120117188,0.0,85.0,54.7266731262207,31.6506214141846,27.2856616973877,3.996497631073,81.3277893066406,17.0294246673584,0.321975260972977,14.3354663848877,2.0,97.0793228149414,1.86477935314178
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.1923041343689,0.0,0.0,65.2825164794922,0.327585756778717,0.0,1.89992594718933,-0.0217668302357197,0.88941341638565,0.0,6.0,-0.0224696286022663,0.0,12.0714282989502,4.0,-0.168950691819191,0.0,1059.82678222656,4.67999982833862,0.0,0.434356480836868,0.0,0.0194336883723736,4.0,1238.884765625,0.0,2.02040815353394,0.11242251843214,272.0,0.0,1739.90417480469,9.1254653930664,0.0,0.0,0.0370370373129845,3.33378648757935,10.8783149719238,1119.21826171875,0.200526431202888,0.0,5.4429349899292,68.0,7.34114503860474,0.0,0.0,0.0,5.58067274093628,0.0,5.30288314819336,1.95765221118927,0.0,0.691946685314178,2.62753510475159,4.02093982696533,132.0,0.0,0.0,0.0,2.23224329948425,3.17249298095703,0.015625,14.0600004196167,1.30823826789856,0.0,0.0,0.302450954914093,0.25,0.0864933356642723,0.438459068536758,47.5800018310547,45.5709915161133,0.0,25.0,22.1393203735352,5.24148273468018,9.4300012588501,1.04196584224701,35.9462699890137,4.71500062942505,0.0,3.74139356613159,0.0,64.5110931396484,0.536491930484772
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,1.0654159784317,0.0,0.0,13.7676706314087,0.231049239635468,0.0,0.751200199127197,-0.0617987066507339,0.31221878528595,0.0,0.0,-0.0687946006655693,2.0,11.0,0.0,0.0711429193615913,0.0,407.586578369141,5.625,4.0,0.156109392642975,2.0,-0.0753641799092293,0.0,416.618988037109,0.0,6.40000009536743,0.0,172.0,1.41421353816986,466.690612792969,0.25,0.0,1.78885436058044,0.0,0.9112309217453,8.85337162017822,350.302978515625,0.0,0.0,1.44181478023529,44.0,1.50505578517914,1.0,1.0,1.0,4.533371925354,0.56462162733078,2.18682599067688,0.319594204425812,0.0,0.465148359537125,0.436083346605301,1.76289176940918,92.0,2.0,0.0,0.0,1.05156683921814,0.312823891639709,0.0,466.049987792969,0.38490018248558,0.0,0.0,0.0,0.5,0.0,0.0,73.129997253418,14.0433835983276,1.0,10.0,11.910008430481,2.30940103530884,6.76601696014404,1.0206207036972,14.5465745925903,3.50262451171875,0.0,2.65129017829895,2.0,12.4358568191528,0.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.05057907104492,0.0,0.0,23.4911079406738,0.0636431500315666,0.0,2.39064002037048,-0.00506223505362868,1.63413548469543,0.0,4.0,-0.0196422412991524,3.0,10.1730108261108,5.0,-0.00350326765328646,0.0,967.853759765625,3.78559994697571,0.0,0.999377191066742,3.0,-0.00234738457947969,0.0,1185.08459472656,0.0,1.55555558204651,0.612310349941254,317.0,0.0,1754.79528808594,6.08364343643188,0.096225045621395,0.0,0.315235257148743,2.71277952194214,10.4138488769531,1168.42150878906,0.563661098480225,1.0,4.74967050552368,84.0,6.65723514556885,2.0,0.0,0.0,6.75483989715576,0.5,5.88070917129517,1.08164691925049,0.0,0.440610438585281,1.71307837963104,5.32672452926636,164.0,1.0,0.0,0.0625,4.28990125656128,2.01303863525391,0.148308381438255,574.030029296875,3.15757918357849,2.0,0.0,0.0984654203057289,7.9133334159851,0.219811335206032,2.24770522117615,34.1399993896484,16.9089260101318,0.0,25.0,18.2731170654297,15.7143325805664,8.06467533111572,1.04994332790375,26.7710227966309,4.95056247711182,0.0,3.84061884880066,0.0,26.8269233703613,0.348110347986221
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,1.14799833297729,0.0,0.0,17.660062789917,0.361013442277908,0.0,0.580456912517548,-0.197442963719368,0.282349407672882,0.0,0.0,0.0642147287726402,4.0,12.0,0.0,3.78514705516864e-05,0.0,456.827606201172,7.63888883590698,4.0,0.11538390815258,0.0,-0.174739584326744,1.0,463.085052490234,0.0,5.32544374465942,0.0498786605894566,226.0,0.0,498.934692382812,0.0,0.0,0.0,0.0,1.06903564929962,9.39734077453613,398.725006103516,0.0,0.0,1.44280898571014,46.0,1.40829122066498,1.0,2.0,1.0,4.07651567459106,0.646330416202545,3.00160050392151,0.225358620285988,0.0,0.115432038903236,0.225064158439636,2.02360343933105,129.0,0.0,0.0,0.0,1.17846834659576,0.178404599428177,0.0,309.070007324219,0.392258912324905,0.0,0.333333343267441,0.0141421351581812,2.06597971916199,0.0,0.201184466481209,85.4899978637695,23.1161251068115,1.41421353816986,13.0,15.1941165924072,1.63299322128296,7.1066370010376,0.402368932962418,16.9689559936523,3.80386161804199,0.0,2.1770658493042,2.0,18.7361164093018,0.117851130664349
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.281056076288223,0.0,1.0,2.49827718734741,0.251423269510269,0.0,0.136718511581421,-0.215733915567398,0.0,0.0,0.0,0.121631443500519,1.0,6.0,0.0,-0.0234279092401266,0.0,139.028106689453,3.20000004768372,2.0,0.0,0.0,-0.00818125810474157,0.0,124.140464782715,0.0,5.33333349227905,0.0,32.0,1.0,112.48445892334,0.0,0.0,0.333333343267441,0.0,0.288675129413605,4.99156379699707,37.2463722229004,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.866025388240814,0.0322748608887196,0.5,0.0456435456871986,0.0322748608887196,0.577350258827209,31.0,0.0,0.0,0.0,0.0,0.0,0.0,114.029998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.310001373291,7.90892601013184,0.0,3.0,6.16246128082275,0.5,3.56256866455078,0.40824830532074,7.21349287033081,1.67351281642914,0.0,0.738165259361267,1.0,3.49827718734741,0.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.6910440325737,0.0,1.0,0.0,0.174689188599586,0.0,0.235702261328697,-0.0814744234085083,0.0,0.0,0.0,-0.00539234094321728,2.0,3.20000004768372,0.0,-0.000477831112220883,0.0,135.374816894531,1.0,2.0,0.0,2.0,0.0,0.0,138.872116088867,0.0,0.639999985694885,0.0,17.0,1.15470051765442,82.7509536743164,0.0,0.0,0.5,0.0,0.20412415266037,3.69867062568665,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,1.85162401199341,0.0,0.98559856414795,0.117851130664349,0.0,0.117851130664349,0.0,0.40824830532074,25.0,1.0,0.0,0.0,0.0,0.0,0.0,149.009994506836,0.0,0.0,0.0,0.0,0.5,0.0,0.0,12.5299997329712,5.77446889877319,0.0,2.0,5.66418409347534,2.0,3.3998122215271,0.20412415266037,3.33209204673767,2.04798078536987,0.0,1.36359012126923,0.0,2.33209204673767,0.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,5.28177499771118,0.0,2.0,53.2008895874023,0.715682983398438,0.333333343267441,3.83609008789062,-0.315330684185028,1.99297702312469,1.0,3.0,-0.169169694185257,6.0,19.7530860900879,1.0,0.275999039411545,0.0,1696.92907714844,9.27392292022705,2.0,1.20165264606476,12.0,-0.284305781126022,2.0,1962.47912597656,0.0,5.04166650772095,0.592748403549194,1567.0,1.52930331230164,2656.654296875,8.46354866027832,0.144337564706802,1.52181828022003,0.23814482986927,3.80492401123047,17.8111896514893,2272.59008789062,0.378629595041275,0.0,5.63974189758301,128.0,7.31143283843994,1.0,1.0,0.0,10.6500368118286,0.0,9.04504299163818,1.75221383571625,0.365148365497589,0.902124762535095,2.43548846244812,7.21736097335815,506.0,3.0,0.0,0.144337564706802,5.20992040634155,2.45727324485779,0.124648496508598,1801.06994628906,3.62571668624878,3.0,0.25,0.148626267910004,7.87924528121948,0.174257785081863,2.42630624771118,59.9199981689453,43.4688911437988,0.0,37.0,33.2286758422852,17.9404563903809,15.6464872360229,1.54731369018555,48.5159873962402,9.4183282852173,0.0,7.37874698638916,0.0,55.266788482666,0.393634557723999
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.1018134355545,0.0,0.0,7.66073846817017,0.0554909333586693,0.0,0.596823811531067,0.01047417614609,0.362776964902878,0.0,2.0,-0.0189683251082897,0.0,8.10000038146973,6.0,-0.00091782386880368,0.0,401.396759033203,4.0,0.0,0.123588941991329,0.0,-0.0146265085786581,0.0,435.878631591797,0.0,2.28571438789368,0.0293697491288185,125.0,0.0,523.676513671875,0.333333343267441,0.0,0.0,0.0833333358168602,0.98559856414795,7.39734125137329,187.634796142578,0.117851130664349,0.0,1.1148077249527,44.0,1.04044008255005,1.0,1.0,0.0,3.70324802398682,0.142857149243355,3.12102699279785,0.249988168478012,0.0,0.157868936657906,0.221938207745552,2.04798078536987,100.0,0.0,0.0,0.0,1.47140455245972,0.187363892793655,0.0277777779847383,166.039993286133,0.902368903160095,4.0,0.200000002980232,0.0,3.30192732810974,0.0263114888221025,0.402368932962418,61.689998626709,12.2689142227173,0.0,11.0,11.439302444458,5.65685415267944,5.11207675933838,0.40824830532074,13.3289251327515,2.70115494728088,0.0,1.74996447563171,1.0,12.9931087493896,0.0
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.839112281799316,0.0,1.0,3.83036923408508,0.147481873631477,0.0,0.471429884433746,-0.055682860314846,0.268005818128586,0.0,0.0,-0.0484479926526546,2.0,6.125,2.0,0.0549362823367119,0.0,265.990264892578,3.11111116409302,2.0,0.0486815720796585,0.0,-0.0238798297941685,0.0,278.521118164062,0.0,1.79999995231628,0.0111111113801599,64.0,0.0,310.947265625,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,67.0353469848633,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.0977283865213394,0.333333343267441,0.0577350258827209,0.0966604053974152,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.0719123482704163,0.0304290316998959,140.039993286133,0.348461717367172,0.0,0.0,0.0,3.96540641784668,0.0136082759127021,0.144337564706802,41.9000015258789,10.2689142227173,1.0,7.0,9.96519756317139,0.0,4.27983808517456,0.20412415266037,11.2696714401245,2.31988120079041,0.0,1.38356494903564,0.0,8.9372091293335,0.0
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InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.99590170383453,0.0,1.0,12.9965543746948,0.147786676883698,0.0,1.20782077312469,-0.058946006000042,0.82675552368164,0.0,4.0,-0.0125560788437724,0.0,11.484375,12.0,-0.00412372127175331,0.0,824.628967285156,5.36507940292358,0.0,0.312006711959839,0.0,-0.0540310516953468,0.0,916.785034179688,0.0,3.5,0.158763229846954,404.0,0.0,1170.47814941406,1.53261888027191,0.0,0.0,0.16666667163372,1.62954914569855,10.6733617782593,689.641540527344,0.284517794847488,0.0,1.96420383453369,74.0,2.76322031021118,0.0,0.0,0.0,6.48749780654907,0.0,4.93752384185791,0.447398453950882,0.0,0.328532844781876,0.456324309110641,3.60103964805603,240.0,0.0,0.0,0.0,3.21497464179993,0.496450453996658,0.0555555559694767,574.030029296875,1.65425360202789,8.0,0.0,0.0,8.69190216064453,0.054755475372076,1.06531405448914,61.2700004577637,16.4944458007812,0.0,18.0,16.9965553283691,12.3619976043701,8.1817512512207,0.98559856414795,22.9931087493896,4.62833309173584,0.0,3.24013328552246,0.0,19.9931087493896,0.0
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,2.72906351089478,0.0,1.0,22.214204788208,0.288147062063217,0.200000002980232,1.9439845085144,-0.134993702173233,1.31831133365631,0.0,2.0,-0.0304486118257046,0.0,11.1111106872559,10.0,0.0094079002737999,0.0,1019.83160400391,4.34911251068115,0.0,0.753535509109497,0.0,-0.0273710153996944,0.0,1224.87390136719,0.0,1.86121261119843,0.449220389127731,401.0,1.08738040924072,1790.53271484375,7.24288654327393,0.078567422926426,1.53261888027191,0.361111104488373,2.76078176498413,11.1209554672241,1219.46826171875,0.651655793190002,0.0,4.59651517868042,88.0,6.3794322013855,0.0,0.0,0.0,6.98504400253296,0.0,6.30737686157227,0.905117690563202,0.0,0.404447585344315,1.25446748733521,5.46507549285889,213.0,0.0,0.0,0.0255155190825462,4.4603009223938,1.41781961917877,0.107536673545837,601.030029296875,3.25279593467712,6.0,0.0,0.0744958817958832,5.49776697158813,0.147457033395767,2.38261365890503,48.3899993896484,17.9089260101318,0.0,26.0,19.4945526123047,13.9315013885498,8.85794830322266,1.00786781311035,28.3249225616455,5.04134654998779,0.0,3.6885392665863,0.0,28.8783874511719,0.309489458799362
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,2.08317589759827,0.0,0.0,20.3254795074463,0.0370816253125668,0.0,1.38174486160278,-0.0179251134395599,0.873893022537231,0.0,2.0,0.0172471832484007,0.0,11.484375,12.0,-0.0115553196519613,0.0,844.418395996094,5.91499996185303,0.0,0.332010537385941,0.0,-0.00586541788652539,0.0,954.659423828125,0.0,2.98224854469299,0.187248215079308,364.0,0.0,1222.12902832031,0.5,0.0,0.0,0.20412415266037,1.42053985595703,10.5102252960205,921.910705566406,0.117851130664349,0.0,2.54259777069092,72.0,3.22885179519653,1.0,1.0,1.0,5.86828327178955,0.0,4.98206186294556,0.449217319488525,0.0,0.199071198701859,0.605874180793762,4.17620515823364,194.0,0.0,0.0,0.0,3.17931270599365,0.635085582733154,0.0641500279307365,466.029998779297,1.574538230896,10.0,0.0,0.0333333350718021,13.9952611923218,0.0286887660622597,1.08278274536133,32.6699981689453,16.4944458007812,1.0,20.0,17.2458248138428,8.07939052581787,8.07617855072021,0.469416111707687,21.5505771636963,4.6511549949646,0.0,3.06455135345459,0.0,21.9936656951904,0.136082768440247
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.98952960968018,0.0,0.0,12.9971113204956,0.030766174197197,0.0,1.35858237743378,-0.00985705945640802,0.871011316776276,0.0,2.0,-0.00288031622767448,0.0,8.59171581268311,8.0,0.00240391958504915,0.0,763.947143554688,3.3950617313385,0.0,0.386894524097443,0.0,-0.012502770870924,0.0,884.426574707031,0.0,1.5625,0.200391709804535,176.0,0.0,1210.79284667969,3.96540641784668,0.0,0.0,0.136082768440247,1.94548285007477,8.55204200744629,653.528442382812,0.310875236988068,0.0,3.09814167022705,62.0,4.32624292373657,0.0,0.0,0.0,5.14408445358276,0.0,4.40559387207031,0.681285560131073,0.0,0.311004221439362,0.897791862487793,3.62037038803101,108.0,0.0,0.0,0.0,2.80134654045105,1.00145995616913,0.0481125228106976,397.019989013672,1.53337299823761,6.0,0.0,0.0689458549022675,6.12046384811401,0.0796118155121803,1.00923633575439,52.0400009155273,12.7199764251709,0.0,18.0,13.3323707580566,11.106315612793,6.61880207061768,0.743570029735565,18.6647415161133,3.81538414955139,0.0,2.78960061073303,0.0,18.9971122741699,0.248005643486977
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.682377934455872,0.0,0.0,1.33209192752838,0.0238622296601534,0.0,0.0707106813788414,0.00603731954470277,0.0,0.0,0.0,-0.0113967172801495,1.0,6.0,1.0,-0.00616778479889035,0.0,184.655426025391,3.20000004768372,2.0,0.0,1.0,-0.000403932470362633,0.0,168.299468994141,0.0,3.0,0.0,31.0,1.41421353816986,157.388046264648,0.0,0.0,1.41421353816986,0.0,0.577350258827209,4.99156379699707,19.2929401397705,0.0,0.0,0.288675129413605,20.0,0.0,0.0,1.0,0.0,1.92166829109192,0.0,1.39384686946869,0.228824555873871,0.0,0.15811388194561,0.0707106813788414,0.288675129413605,29.0,0.0,0.0,0.0,0.0,0.0,0.0,166.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.5900001525879,7.13445711135864,0.0,4.0,5.719651222229,1.0,4.10153388977051,0.288675129413605,5.66446256637573,1.98426699638367,0.0,1.18882751464844,1.0,4.8303689956665,0.0
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,3.29178237915039,0.0,0.0,25.660737991333,0.287030309438705,0.0,1.98856115341187,-0.150323867797852,1.23212742805481,0.0,4.0,0.00506332656368613,0.0,16.3718814849854,11.0,0.0119398981332779,0.0,1285.783203125,7.31985712051392,0.0,0.733323395252228,0.0,-0.0134408306330442,0.0,1458.62084960938,0.100000001490116,4.25,0.439376950263977,899.0,5.90230369567871,1950.19226074219,3.34162521362305,0.0,3.77033662796021,0.16666667163372,3.62239933013916,14.6983060836792,1499.51171875,0.19245009124279,0.0,4.27267599105835,100.0,4.8503532409668,1.0,0.0,2.0,8.69686985015869,0.0,7.00575113296509,1.44834876060486,0.0,0.813982486724854,1.33704519271851,5.05976009368896,377.0,0.0,0.0,0.0,3.68780708312988,1.24900186061859,0.0555555559694767,1301.03002929688,2.66021800041199,8.0,0.0,0.183091893792152,8.69190216064453,0.0526229776442051,2.01539397239685,23.5499992370605,21.4944458007812,0.0,30.0,22.3292026519775,15.6241292953491,12.4214773178101,1.52578341960907,30.3289241790771,6.58292675018311,0.0,5.21172666549683,0.0,31.9931087493896,0.52578341960907
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.0,0.133489936590195,0.0,0.0,-0.0432371459901333,0.0,1.0,0.0,-0.0235078223049641,0.0,3.0,0.0,0.0,0.0,39.1578178405762,2.0,1.0,0.0,0.0,0.0,0.0,26.5063018798828,0.0,0.0,0.0,4.0,1.0,11.4356460571289,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,3.77446913719177,0.0,0.0,2.33209204673767,0.0,1.98559856414795,0.0,1.33209192752838,0.813052535057068,0.0,0.235702261328697,0.0,0.0,0.0
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,1.0,0.0,0.0,0.165931820869446,0.0,0.0,-0.0996491611003876,0.0,0.0,0.0,0.0166832506656647,0.0,5.0,0.0,0.0,0.0,174.607330322266,1.0,2.0,0.0,0.0,0.0,2.0,164.597854614258,0.0,1.546875,0.0,16.0,0.0,171.307083129883,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.31440567970276,0.0,0.0,12.0,0.0,0.242977157235146,0.0,0.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.9275512695312,0.0,0.0,8.48526000976562,0.0,4.14575147628784,2.0,25.5360412597656,1.82287561893463,0.5,2.3943042755127,0.0,0.0,0.0
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.70959281921387,0.0,0.0,11.6610174179077,0.142045959830284,0.0,0.940201878547668,-0.0646494701504707,0.577419936656952,0.0,0.0,0.0279550813138485,7.0,12.0,0.0,-0.0127619644626975,0.0,479.172729492188,9.09090900421143,4.0,0.29785630106926,4.0,-0.047811146825552,0.0,474.752380371094,0.0,7.43801641464233,0.129558876156807,246.0,1.8757506608963,480.580535888672,0.0,0.0,0.0,0.0,0.492799282073975,9.23420429229736,384.436340332031,0.0,0.0,0.594861328601837,44.0,0.522692561149597,1.0,1.0,1.0,3.91228413581848,0.142857149243355,2.759202003479,0.182246178388596,0.0,0.100000001490116,0.207735031843185,1.72839784622192,146.0,0.0,0.0,0.0,1.12993609905243,0.196890845894814,0.0,709.039978027344,0.696923434734344,0.0,0.0,0.0,7.87963724136353,0.0,0.297430664300919,52.9000015258789,14.2689142227173,1.0,11.0,12.5779161453247,0.0,7.69963645935059,0.20412415266037,12.5502986907959,4.53836441040039,0.0,2.81957983970642,1.0,12.6610174179077,0.0
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InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.27259135246277,0.0,,5.16618537902832,0.0815154314041138,0.0,0.72613650560379,-0.055240448564291,0.414273083209991,0.0,1.0,0.010354689322412,0.0,7.11111116409302,6.0,0.00376169686205685,,452.774993896484,3.23966932296753,0.0,0.128069564700127,0.0,0.000354172429069877,,480.069946289062,0.0,2.0,0.0573775321245193,88.0,2.68246150016785,570.351928710938,0.0,0.0,1.0,0.102062076330185,1.04044008255005,6.69023466110229,213.384414672852,0.0589255653321743,,1.05473780632019,40.0,1.04044008255005,,,,3.6421070098877,0.0,2.59263896942139,0.493336379528046,0.0,0.298142403364182,0.395739376544952,1.80083346366882,69.0,0.0,0.0,0.0,1.25044357776642,0.328890919685364,0.0320750139653683,328.010009765625,0.451184451580048,5.0,0.0,0.0745356008410454,6.08364343643188,0.0143443830311298,0.235702261328697,3.24000000953674,9.35998821258545,0.0,9.0,9.49855613708496,3.04182171821594,5.83396482467651,0.5,11.3323707580566,3.02871751785278,0.0,2.22997641563416,,9.33237075805664,0.16666667163372
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InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.6167619228363,1.0,0.0,81.4804611206055,0.238225370645523,0.0,1.89259576797485,-0.0544596798717976,0.0,0.0,0.0,0.0673163533210754,4.0,9.0,0.0,-0.313291847705841,0.0,602.619079589844,3.92000007629395,4.0,0.0,0.0,0.181322500109673,0.0,622.653137207031,0.0,2.0,0.0,88.0,0.0,749.134826660156,0.0,0.0,0.0,0.0,2.12132024765015,7.3284273147583,225.708770751953,0.0,0.0,2.62132024765015,36.0,0.0,0.0,0.0,0.0,2.91421365737915,0.25,3.0,2.5574369430542,0.0,0.70710676908493,3.27932834625244,1.5,48.0,0.0,0.125,0.0,0.0,0.0,0.0,252.039993286133,0.0,0.0,0.0,0.0,3.0,0.0,0.0,40.4599990844727,97.0651168823242,0.0,12.0,19.9695358276367,0.0,8.15077590942383,0.70710676908493,21.9695358276367,4.82412958145142,0.125,3.20495796203613,2.0,47.9086036682129,0.0
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InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.60345101356506,0.0,1.0,17.7090358734131,0.493952929973602,0.333333343267441,1.0183277130127,-0.286350935697556,0.504290342330933,0.0,2.0,-0.0646698474884033,0.0,10.5155553817749,0.0,0.292658805847168,0.0,575.035888671875,4.24489784240723,2.0,0.264328092336655,3.0,-0.247293889522552,0.0,667.781494140625,0.0,2.34319519996643,0.114575482904911,310.0,0.0,914.364440917969,2.52506470680237,0.235702261328697,0.0,0.321975260972977,2.28916168212891,10.1293916702271,553.567321777344,0.435857951641083,1.0,2.90863704681396,72.0,3.23302745819092,2.0,0.0,0.0,6.25553274154663,0.5,4.85859775543213,0.443629264831543,0.942809045314789,0.267970412969589,0.506465673446655,3.76564860343933,181.0,1.0,0.0,0.0634834766387939,2.46063017845154,0.414641737937927,0.0643191561102867,259.079986572266,1.74958980083466,2.0,1.0,0.0226729940623045,1.0,0.060931321233511,0.952015101909637,,18.5378284454346,0.365148365497589,16.0,18.4600296020508,3.69772696495056,6.81225776672363,1.12200844287872,27.0056133270264,3.67486381530762,0.0,2.52946448326111,0.0,21.0640640258789,0.25
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,1.91279399394989,0.0,0.0,17.0448513031006,0.509424567222595,0.0,1.17203521728516,-0.263898819684982,0.501133918762207,1.0,2.0,-0.0846107676625252,2.0,12.4567470550537,0.0,0.205719798803329,0.0,685.599182128906,5.55765581130981,3.0,0.250138759613037,3.0,-0.041251003742218,0.0,779.334838867188,0.16666667163372,3.25,0.120307706296444,491.0,0.0,1023.40362548828,0.825481832027435,0.235702261328697,0.0,0.352559179067612,2.44556045532227,11.5436058044434,600.862182617188,0.385379761457443,1.0,2.89950346946716,80.0,2.66218137741089,2.0,2.0,1.0,6.92879199981689,0.550321221351624,5.50942230224609,0.477594941854477,0.793700516223907,0.273445844650269,0.515789449214935,4.08218955993652,244.0,0.0,0.0,0.0840206891298294,2.47233748435974,0.321066826581955,0.0795777291059494,385.079986572266,1.69861924648285,2.0,0.333333343267441,0.0229262411594391,3.19322633743286,0.0529007539153099,0.947890520095825,107.150001525879,20.5378284454346,1.33748066425323,18.0,20.4603080749512,5.47991371154785,8.10707759857178,1.10649311542511,28.6186122894287,4.45783710479736,0.0,2.9825439453125,1.0,23.1751518249512,0.284517794847488
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,5.15448951721191,1.0,3.0,67.9626083374023,1.06188428401947,0.669432938098907,3.12662506103516,-0.586754024028778,2.01743268966675,4.0,0.0,0.0344698429107666,4.0,25.2622222900391,4.0,0.22231836616993,0.0,1997.90466308594,11.0394811630249,6.0,1.19772231578827,2.0,-0.341304391622543,0.0,2302.00048828125,0.0,6.49108362197876,0.755622088909149,1982.0,6.53862380981445,3175.60766601562,8.32371044158936,0.0,8.72923469543457,0.0,6.31597709655762,21.767219543457,3968.08642578125,0.0,0.0,8.83666515350342,146.0,11.7669038772583,4.0,0.0,1.0,12.7393999099731,0.922707974910736,10.2777090072632,2.51704263687134,2.91478443145752,1.30777072906494,2.78579568862915,7.54815816879272,512.0,2.0,0.0589255653321743,0.0,5.65636825561523,3.02801132202148,0.0,2437.080078125,3.95794034004211,0.0,0.0,0.29123842716217,5.49202013015747,0.0,2.83674836158752,,34.7812728881836,0.0,54.0,33.8194770812988,15.4479932785034,17.227237701416,2.7260901927948,50.3050651550293,9.41939735412598,0.117851130664349,7.43011665344238,0.0,63.2976188659668,1.00134527683258
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0912870913743973,0.0,0.0,0.0,0.097551591694355,0.0,0.0,-0.0246754568070173,0.0,1.0,0.0,-0.0208298843353987,0.0,4.0,1.0,-0.00327045749872923,0.0,80.1797943115234,3.0,0.0,0.0,0.0,0.0,0.0,62.993824005127,0.0,4.0,0.0,10.0,1.41421353816986,38.3469696044922,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0100002288818,0.0,0.0,0.0,0.0,1.0,0.0,0.0,23.7900009155273,4.35998821258545,0.0,1.0,3.16618514060974,0.0,2.23167061805725,0.0,2.16618514060974,0.920530200004578,0.0,0.333223581314087,0.0,1.16618525981903,0.0
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.375792592763901,0.0,0.0,0.0,0.025400809943676,0.0,0.0,-0.0081307040527463,0.0,2.0,0.0,-0.00440725963562727,0.0,5.0,2.0,-0.000162440846906975,0.0,209.404479980469,2.25,0.0,0.0,0.0,0.0,1.0,185.763259887695,0.0,4.0,0.0,18.0,1.41421353816986,159.014999389648,0.0,0.0,1.41421353816986,0.0,0.40824830532074,4.28445720672607,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.81649661064148,0.163663417100906,0.0,0.231455028057098,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7127532958984,0.0,2.0,5.95173740386963,1.0,3.62545728683472,0.40824830532074,7.90347480773926,1.61742353439331,0.0,1.13646697998047,0.0,3.95173740386963,0.0
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%29,2.74217414855957,0.0,0.0,20.5513858795166,0.354995012283325,0.0,1.9956511259079,-0.179683208465576,1.02717709541321,0.0,2.0,-0.0371492840349674,1.0,10.5155553817749,0.0,0.132507562637329,1.0,801.843811035156,4.24489784240723,2.0,0.581731975078583,4.0,-0.112590871751308,0.0,928.041931152344,0.0,2.34319519996643,0.307600766420364,310.0,0.0,1258.33752441406,2.52506470680237,0.235702261328697,0.0,0.321975260972977,2.28916168212891,10.1293916702271,741.372985839844,0.435857951641083,1.0,2.90863704681396,72.0,3.23302745819092,2.0,0.0,0.0,6.25553274154663,0.5,4.85859775543213,0.765248000621796,0.666666686534882,0.413168996572495,1.03887152671814,3.76564860343933,181.0,1.0,0.0,0.159020692110062,2.46063017845154,0.891359627246857,0.159856364130974,302.070007324219,1.74958980083466,2.0,0.0,0.0328403674066067,1.31037068367004,0.137766435742378,0.952015101909637,,23.5311241149902,0.200000002980232,16.0,20.775426864624,5.69378614425659,7.83586072921753,1.12200844287872,30.74365234375,4.8716835975647,0.0,3.80042028427124,0.0,21.5993919372559,0.25
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.13892531394958,0.0,1.0,5.66446256637573,0.170042678713799,0.0,0.666426181793213,-0.089079923927784,0.342146188020706,0.0,2.0,-0.0266305580735207,0.0,7.11111116409302,6.0,0.0456021428108215,0.0,405.733917236328,3.23966932296753,0.0,0.0970777943730354,0.0,-0.0151315554976463,0.0,434.580871582031,0.0,1.70414197444916,0.0292277447879314,86.0,1.01626551151276,524.978576660156,1.0,0.0,0.81649661064148,0.0833333358168602,1.06903564929962,6.69023466110229,171.696548461914,0.142258897423744,0.0,1.40829122066498,40.0,1.30473780632019,0.0,0.0,0.0,3.43006896972656,0.0,2.81349611282349,0.291233360767365,0.0,0.142258897423744,0.317625373601913,1.99955224990845,67.0,0.0,0.0,0.0,1.20977282524109,0.233439296483994,0.0277777779847383,252.020004272461,0.469913214445114,4.0,0.0,0.0196418557316065,3.96540641784668,0.027377737686038,0.176776692271233,35.25,10.1344566345215,0.0,10.0,9.8303689956665,4.29827976226807,5.29499959945679,0.402368932962418,11.9965543746948,2.72839784622192,0.0,1.74195027351379,0.0,11.5500202178955,0.117851130664349
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,2.47279214859009,0.0,0.0,44.124927520752,0.991718888282776,0.0,1.28122961521149,-0.926437079906464,0.703374028205872,0.0,3.0,1.17777860164642,6.0,19.0476188659668,0.0,-1.50678479671478,0.0,1059.05322265625,9.90397834777832,0.0,0.443738043308258,0.0,1.42716073989868,0.0,1208.64697265625,0.75,5.0,0.247279226779938,900.0,0.0,1604.90612792969,1.5,0.0,0.0,0.0680413842201233,2.99156379699707,15.8280630111694,1661.34313964844,0.117851130664349,0.0,4.75431346893311,96.0,5.24791097640991,0.0,0.0,3.0,7.71707439422607,2.15380930900574,6.96276092529297,0.923900723457336,0.0,0.469574272632599,0.913540661334991,5.47600698471069,267.0,0.0,0.0,0.0,3.37944531440735,0.838237881660461,0.0111803403124213,1101.11999511719,2.75789952278137,0.0,1.5,0.0670820400118828,3.1143274307251,0.0149999996647239,2.01971244812012,169.770004272461,27.8067417144775,3.57165241241455,33.0,25.485330581665,5.66964483261108,11.1092042922974,1.0,33.5606880187988,5.80719423294067,0.0,3.70344209671021,6.0,40.4749946594238,0.25
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,2.57810139656067,0.0,0.0,23.8792247772217,0.322217762470245,0.0,1.63689124584198,-0.109046876430511,1.06548058986664,1.0,2.0,-0.0912425741553307,0.0,16.3718814849854,11.0,0.0260024257004261,0.0,1182.14709472656,7.85204076766968,2.0,0.456870913505554,0.0,0.0210224129259586,0.0,1322.13305664062,0.0,5.37890625,0.234230920672417,951.0,2.57361125946045,1709.84033203125,3.53414916992188,0.0,2.53430151939392,0.151374712586403,2.44462609291077,14.5351696014404,1222.34228515625,0.302046418190002,0.0,3.30553245544434,98.0,4.32414865493774,1.0,2.0,0.0,8.74923896789551,0.090909093618393,6.34143400192261,0.708948850631714,0.0,0.548010885715485,0.785671353340149,4.92477178573608,391.0,0.0,0.0,0.0,4.02929449081421,0.817220211029053,0.0518340393900871,916.049987792969,2.28259062767029,4.0,0.965489387512207,0.0152145158499479,5.61419296264648,0.0709469616413116,1.55467653274536,74.0500030517578,22.6289024353027,0.0,26.0,22.6889133453369,12.8350505828857,11.2913408279419,1.50754058361053,31.04541015625,6.13155937194824,0.0,4.40067672729492,1.0,29.2115936279297,0.117851130664349
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InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.642857134342194,0.0,0.0,0.0,0.0995760634541512,0.0,0.0,-0.0248940158635378,0.0,0.0,0.0,-0.0497880317270756,2.0,4.0,0.0,0.0248940158635378,0.0,144.702377319336,3.0,2.0,0.0,0.0,0.0,2.0,115.754745483398,0.0,4.0,0.0,10.0,0.0,69.4671401977539,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,19.4255065917969,0.0,1.0,6.90347480773926,0.0,3.68200039863586,0.0,5.90347480773926,2.10356736183167,0.0,1.13389337062836,0.0,8.71275329589844,0.0
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,3.51713538169861,0.0,1.0,39.9677352905273,0.534853518009186,0.0,2.30671811103821,-0.163181290030479,1.48100566864014,2.0,0.0,0.0398467965424061,0.0,14.4099721908569,2.0,-0.401315569877625,0.0,1243.77893066406,5.17479181289673,3.0,0.76691722869873,1.0,0.380061894655228,0.0,1501.87438964844,0.0,2.28435444831848,0.430223941802979,526.0,0.825481832027435,2234.20458984375,16.5081443786621,0.0,8.84905338287354,0.0925925895571709,4.52908420562744,13.6103658676147,1904.44226074219,0.35532808303833,0.0,7.65756464004517,96.0,11.6955518722534,2.0,0.0,0.0,8.05367279052734,1.6836930513382,7.05027866363525,1.85788643360138,0.737787961959839,0.7866490483284,2.5028281211853,5.84164619445801,217.0,2.0,0.0,0.0,4.27511739730835,3.23729252815247,0.0352668538689613,783.049987792969,2.70922517776489,0.0,0.0,0.244888201355934,0.0,0.113163016736507,1.80700981616974,,21.8723449707031,0.0,35.0,20.9925518035889,3.63971734046936,10.3512229919434,1.69714093208313,32.763298034668,5.64225053787231,0.0,4.55693292617798,2.0,39.9813804626465,0.738833427429199
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,3.12944197654724,0.0,0.0,43.3010635375977,0.436901986598969,0.0,2.24394965171814,-0.0839909091591835,1.55480360984802,0.0,7.0,0.00445620203390718,0.0,13.9591836929321,10.0,-0.101228602230549,0.0,1242.82580566406,5.080078125,0.0,0.855168044567108,0.0,-0.2495988458395,0.0,1529.08776855469,0.0,2.08601188659668,0.491572797298431,592.0,0.0,2303.86108398438,17.2629127502441,0.0,0.0,0.16573129594326,4.3491005897522,13.7316865921021,2031.42248535156,0.453905135393143,0.0,7.69994640350342,106.0,12.7544097900391,2.0,0.0,0.0,8.53448677062988,2.20988535881042,7.78956651687622,1.24713397026062,0.0,0.556400775909424,1.77001464366913,6.83024263381958,250.0,0.0,0.0,0.0,5.66599321365356,2.27784895896912,0.0614449754357338,499.049987792969,3.65047097206116,5.0,0.0,0.135983243584633,3.81983685493469,0.116451077163219,2.53844237327576,94.8300018310547,22.8723449707031,0.0,38.0,22.6604595184326,14.0497217178345,9.54488849639893,1.54314255714417,35.3209190368652,5.48376941680908,0.0,4.21725702285767,3.0,44.0879402160645,0.656827688217163
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,2.7032482624054,0.0,0.0,19.5232849121094,0.212104231119156,0.0,1.87449431419373,-0.165794491767883,1.25759768486023,1.0,2.0,0.0952870771288872,0.0,10.1730108261108,7.0,-0.0541943870484829,0.0,1030.96740722656,3.78559994697571,0.0,0.696886301040649,0.0,0.0285146664828062,0.0,1246.34375,0.0,1.55555558204651,0.403339833021164,324.0,1.04397451877594,1836.91455078125,5.29611921310425,0.078567422926426,1.67081260681152,0.39694020152092,2.9106605052948,10.4138488769531,1171.33422851562,0.666987478733063,0.0,4.71656513214111,84.0,6.74198770523071,0.0,0.0,1.0,6.68555355072021,0.0,6.15541410446167,1.03717517852783,0.0,0.431473314762115,1.38907468318939,5.16485643386841,182.0,0.0,0.0,0.0279508493840694,4.26659250259399,1.59772276878357,0.114389039576054,519.039978027344,2.91870903968811,5.0,0.25,0.113039240241051,4.20685720443726,0.155846387147903,2.08540463447571,52.0099983215332,16.4399528503418,0.63245552778244,25.0,18.3294811248779,9.65257549285889,8.28117847442627,1.00306725502014,27.2432613372803,4.74225807189941,0.0,3.56240057945251,0.0,26.9942226409912,0.393802672624588
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InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,1.15217506885529,0.0,0.0,3.83036923408508,0.0660639554262161,0.0,0.703065752983093,-0.0370451211929321,0.425709664821625,0.0,0.0,0.0262137614190578,3.0,6.125,2.0,-0.0205103885382414,,319.698303222656,3.11111116409302,2.0,0.0743570029735565,1.0,-0.00529392994940281,,336.064819335938,0.0,1.79999995231628,0.0192450098693371,64.0,0.0,376.606994628906,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,77.1227722167969,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.169270530343056,0.0,0.100000001490116,0.167420729994774,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.124555848538876,0.0527046285569668,200.029998779297,0.348461717367172,0.0,0.0,0.0,6.08364343643188,0.0235702265053988,0.144337564706802,32.6699981689453,9.49444484710693,1.0,7.0,9.24582481384277,0.0,4.57869625091553,0.20412415266037,10.218207359314,2.66485953330994,0.0,1.75435984134674,0.0,8.16273975372314,0.0
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InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.471249312162399,0.0,1.0,3.66418385505676,0.371823161840439,0.0,0.231161519885063,-0.141223073005676,0.0912870913743973,0.0,0.0,-0.195368334650993,4.0,7.0,0.0,0.228310003876686,0.0,170.66926574707,6.0,4.0,0.020412415266037,0.0,-0.0316665060818195,0.0,154.852432250977,0.0,6.0,0.0,56.0,0.0,127.578620910645,0.0,0.0,0.0,0.0,0.0,5.5355339050293,66.9539566040039,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,2.06066012382507,0.16666667163372,1.20710682868958,0.0,0.666666686534882,0.0,0.0,0.676776707172394,54.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,214.029998779297,0.176776692271233,0.0,0.0,0.0,2.94168281555176,0.0,0.0,49.689998626709,9.32340717315674,0.0,4.0,7.32836771011353,0.0,4.13110256195068,0.0,6.32836771011353,2.209805727005,0.0,1.05958604812622,2.0,5.54893827438354,0.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.14061212539673,,,9.16246128082275,0.186470657587051,0.0,0.71400249004364,-0.090660572052002,0.431203037500381,1.0,2.0,0.0124858040362597,0.0,9.09090900421143,6.0,-0.00854060240089893,,492.451721191406,4.13265323638916,1.0,0.141808107495308,0.0,-0.0379810817539692,,529.390014648438,,3.26530623435974,0.0676819086074829,166.0,0.894427180290222,645.596069335938,0.965489387512207,0.0,1.14471423625946,0.0833333358168602,1.05047678947449,8.26758480072021,331.091003417969,0.142258897423744,,1.38447082042694,50.0,1.6854807138443,,,,4.75544691085815,0.142857149243355,2.94016623497009,0.259400397539139,0.0,0.249071195721626,0.290459334850311,2.23148417472839,115.0,0.0,0.0,0.0,1.74555850028992,0.271665543317795,0.0277777779847383,290.029998779297,0.788991153240204,4.0,0.0,0.0,3.30192732810974,0.0248451996594667,0.532657027244568,52.8199996948242,12.9089260101318,,11.0,11.9965543746948,6.29469060897827,6.15104198455811,0.901047587394714,16.0482978820801,3.21579432487488,0.0,2.17541480064392,,12.3286466598511,0.0
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,1.31169557571411,0.0,0.0,25.4611034393311,0.34562623500824,0.0,0.669717490673065,-0.202249526977539,0.260017931461334,0.0,0.0,0.104724012315273,1.0,13.0,0.0,-0.127821713685989,0.0,560.079223632812,6.45333337783813,4.0,0.118283443152905,1.0,0.0498066768050194,1.0,586.116027832031,0.0,5.33333349227905,0.0835764557123184,272.0,0.63245552778244,685.151123046875,0.965489387512207,0.0,2.18224716186523,0.0,1.82679963111877,10.430721282959,518.903930664062,0.0,0.0,2.51716542243958,54.0,2.09006261825562,1.0,2.0,1.0,5.26460075378418,0.577757060527802,3.25796985626221,0.634818494319916,0.0,0.577800571918488,0.538956046104431,2.34114027023315,133.0,2.0,0.0,0.0,0.959681570529938,0.381697088479996,0.0,420.070007324219,0.426346361637115,0.0,0.333333343267441,0.077012374997139,0.0,0.0,0.358304977416992,85.4899978637695,24.1161251068115,1.41421353816986,15.0,16.1941165924072,1.5,8.14001655578613,1.11336660385132,22.7433204650879,4.10362243652344,0.0,3.1215512752533,2.0,22.8540382385254,0.232307806611061
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,1.43862783908844,0.0,1.0,13.1624612808228,0.27417328953743,0.0,0.970399975776672,-0.143512085080147,0.568886876106262,1.0,2.0,0.00628252327442169,1.0,11.0769233703613,6.0,-0.00526176439598203,0.0,611.956970214844,5.671875,3.0,0.235598087310791,0.0,-0.0343243405222893,0.0,656.833068847656,0.0,4.15224933624268,0.141670480370522,280.0,2.45063710212708,801.6083984375,0.965489387512207,0.0,1.61887037754059,0.0833333358168602,1.07524120807648,9.6817979812622,530.594482421875,0.117851130664349,0.0,1.62162148952484,58.0,1.81219387054443,0.0,1.0,0.0,5.30497550964355,0.0,3.46798777580261,0.300014048814774,0.142857149243355,0.242576986551285,0.388213247060776,2.83077645301819,171.0,0.0,0.0,0.0,2.06282901763916,0.347315818071365,0.0277777779847383,520.030029296875,1.10268676280975,4.0,0.0,0.0,4.25141477584839,0.0237628296017647,0.840018510818481,41.8199996948242,14.9089260101318,0.0,14.0,14.3286466598511,6.74402570724487,7.81918334960938,0.81649661064148,18.3803901672363,4.19209384918213,0.0,2.58593082427979,1.0,15.3286466598511,0.0
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,4.99806213378906,0.0,0.0,52.4821090698242,0.429036676883698,0.0,3.93716096878052,-0.248921349644661,2.69904756546021,1.0,3.0,0.154204249382019,3.0,17.3553714752197,5.0,-0.082136370241642,0.0,1739.97216796875,6.62993574142456,4.0,1.74055171012878,1.0,0.0356410294771194,1.0,2047.27709960938,0.0,3.85484838485718,0.906793415546417,888.0,3.00788450241089,2948.66162109375,4.39421653747559,0.0,2.7623987197876,0.136082768440247,5.00266027450562,15.7840929031372,2547.84643554688,0.311449229717255,0.0,7.12658929824829,110.0,9.75466823577881,3.0,0.0,1.0,9.83087253570557,1.44224953651428,7.39726877212524,2.53184008598328,0.0,1.49243760108948,3.68189668655396,5.84961462020874,311.0,2.0,0.0323152802884579,0.0,4.41296148300171,4.62019157409668,0.0767608880996704,1180.06994628906,2.95849251747131,3.0,0.0,0.248749971389771,4.46858263015747,0.2112747579813,1.62857556343079,83.0599975585938,38.2983703613281,0.0,35.0,33.8443412780762,11.9949750900269,13.1282472610474,2.48182725906372,48.0654106140137,7.93219137191772,0.16666667163372,7.21116828918457,1.0,52.3503837585449,0.854316294193268
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,2.34476637840271,0.0,0.0,10.8303689956665,0.221651524305344,0.0,1.48122346401215,-0.105205483734608,0.92238312959671,1.0,0.0,-0.000899653183296323,10.0,14.0,0.0,-0.00447875773534179,0.0,602.90673828125,11.0769233703613,1.0,0.563835024833679,9.0,-0.000235530198551714,0.0,586.766906738281,0.0,13.0909090042114,0.336191564798355,444.0,0.0,566.572570800781,0.0,0.0,0.0,0.0,0.288675129413605,10.6484184265137,450.078277587891,0.0,0.0,0.20412415266037,52.0,0.144337564706802,1.0,0.0,0.0,5.01094913482666,0.5,2.88502788543701,0.0456435456871986,0.0,0.0645497217774391,0.0322748608887196,1.86324608325958,239.0,0.0,0.0,0.0,1.19251394271851,0.0228217728435993,0.0,1114.03002929688,0.754846334457397,0.0,0.0,0.0,15.159595489502,0.0,0.471256941556931,63.3199996948242,15.9089260101318,0.0,11.0,13.8303689956665,2.20812511444092,9.00387954711914,0.40824830532074,14.6048383712769,5.68953275680542,0.0,3.76084089279175,1.0,11.8303689956665,0.0
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,2.40324068069458,0.0,0.0,16.1632976531982,0.148796811699867,0.0,1.42757225036621,-0.0540534742176533,0.882434666156769,0.0,3.0,-0.0284371599555016,0.0,13.4320983886719,12.0,-0.00840331241488457,0.0,958.616821289062,6.80529308319092,0.0,0.400378197431564,0.0,-0.0181623548269272,0.0,1057.57214355469,0.0,4.30178308486938,0.195322379469872,606.0,2.92057275772095,1328.20788574219,0.793700516223907,0.0,1.39247667789459,0.185395404696465,1.90646553039551,12.0875759124756,847.483947753906,0.179206877946854,0.0,2.17398381233215,82.0,2.34318876266479,0.0,2.0,1.0,7.10620880126953,0.0,5.54212856292725,0.732135653495789,0.0,0.447213590145111,0.641809463500977,4.09079313278198,305.0,0.0,0.0,0.0,3.1776864528656,0.560363829135895,0.0598527938127518,817.030029296875,1.94663918018341,9.0,1.0,0.0745356008410454,10.268575668335,0.0391895808279514,1.24664199352264,27.9599990844727,18.079963684082,0.365148365497589,21.0,19.1909141540527,9.12838077545166,10.0377931594849,0.90824830532074,24.3294811248779,5.49729824066162,0.0,3.94637417793274,0.0,22.6618518829346,0.16666667163372
InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,1.39687383174896,0.0,0.0,17.874942779541,0.577701210975647,0.333333343267441,0.8557990193367,-0.360834300518036,0.407811045646667,0.0,4.0,-0.0262072198092937,0.0,10.5155553817749,0.0,0.301262348890305,0.0,509.767639160156,4.24489784240723,2.0,0.208117932081223,3.0,-0.287125289440155,0.0,593.039794921875,0.0,2.34319519996643,0.0853527933359146,310.0,0.0,812.725158691406,2.52506470680237,0.235702261328697,0.0,0.321975260972977,2.28916168212891,10.1293916702271,493.169769287109,0.435857951641083,1.0,2.90863704681396,72.0,3.23302745819092,2.0,0.0,0.0,6.25553274154663,0.595275402069092,4.85859775543213,0.377327859401703,1.55976951122284,0.235366374254227,0.413099646568298,3.76564860343933,181.0,0.0,0.0,0.0544331036508083,2.46063017845154,0.327450573444366,0.0515597760677338,142.080001831055,1.74958980083466,2.0,1.0,0.0195423923432827,1.0,0.0492051392793655,0.952015101909637,118.110000610352,18.9523086547852,0.365148365497589,16.0,18.6259365081787,3.69772696495056,6.57654809951782,1.12200844287872,27.4200954437256,3.43675565719604,0.0,2.28478240966797,1.0,21.4234485626221,0.25
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.996011316776276,0.0,0.0,2.33237051963806,0.0339698940515518,0.0,0.51089733839035,-0.007046930026263,0.286372244358063,0.0,2.0,-0.0167579539120197,0.0,6.125,6.0,0.007046930026263,0.0,377.296203613281,2.51999998092651,0.0,0.0641500279307365,0.0,-0.000226993244723417,0.0,401.463745117188,0.0,1.48760330677032,0.00925925932824612,60.0,0.0,480.260833740234,1.0,0.0,0.0,0.0833333358168602,1.13807117938995,5.98312759399414,75.6475601196289,0.16666667163372,0.0,1.04044008255005,36.0,1.13807117938995,0.0,0.0,0.0,3.23902487754822,0.0,2.54033637046814,0.288675129413605,0.0,0.16666667163372,0.222222223877907,1.50166130065918,54.0,0.0,0.0,0.0,1.02437734603882,0.19245009124279,0.0277777779847383,200.020004272461,0.333333343267441,4.0,0.0,0.0277777779847383,3.96540641784668,0.0320750139653683,0.0833333358168602,52.0400009155273,8.7199764251709,0.0,8.0,8.33237075805664,4.29827976226807,4.46410179138184,0.471404522657394,10.664740562439,2.40470051765442,0.0,1.62891709804535,0.0,9.02472877502441,0.16666667163372
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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%29,3.12122869491577,0.0,0.0,31.9696884155273,0.423909604549408,0.0,2.16621041297913,-0.160487040877342,1.44670987129211,1.0,2.0,-0.164350301027298,5.0,17.0526313781738,5.0,0.148728415369987,0.0,1175.71276855469,9.03125,4.0,0.788060188293457,2.0,0.00216780556365848,2.0,1289.5498046875,0.0,5.87755107879639,0.385311663150787,804.0,0.0,1617.03442382812,2.10257887840271,0.0,0.0,0.0833333358168602,2.52585816383362,14.2507123947144,1444.73779296875,0.107038088142872,0.0,2.76043796539307,86.0,3.69580769538879,1.0,0.0,1.0,7.5752387046814,0.5,5.72019958496094,0.910252571105957,0.0,0.474745899438858,1.15270662307739,4.05061149597168,317.0,1.0,0.0,0.0,3.19717860221863,1.29520225524902,0.0277777779847383,1027.06005859375,1.93070554733276,4.0,0.0,0.0587843731045723,11.577112197876,0.0320644564926624,1.21269464492798,66.5599975585938,36.6944198608398,0.0,25.0,24.2323989868164,10.9631490707397,12.0700979232788,1.10649311542511,30.3392391204834,7.09253787994385,0.0,4.93624353408813,1.0,32.1542167663574,0.319035589694977
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.81756365299225,1.0,0.0,10.3283681869507,0.124263778328896,0.0,1.66589295864105,-0.0354303121566772,0.580510377883911,0.0,0.0,-0.0288949124515057,2.0,8.10000038146973,2.0,0.0151210743933916,0.0,578.768005371094,2.55999994277954,3.0,0.415213376283646,2.0,-0.0129277408123016,0.0,642.936950683594,0.0,2.28571438789368,0.0,109.0,3.57165241241455,873.716613769531,0.5,0.0,2.40187382698059,0.0589255653321743,1.60760700702667,7.77602100372314,376.789611816406,0.235702261328697,0.0,3.65504050254822,50.0,3.25038290023804,1.0,0.0,0.0,5.01850748062134,0.0,2.60683298110962,1.14101088047028,0.0,1.49456429481506,2.11472511291504,2.82353281974792,70.0,0.0,0.25,0.0,1.02022004127502,1.65225005149841,0.0360843911767006,486.010009765625,0.888071179389954,0.0,0.0,0.0,1.5,0.122984565794468,0.0,17.0699996948242,10.7744693756104,0.0,11.0,10.3320922851562,4.1601676940918,6.8998122215271,1.78445708751678,15.6641836166382,3.69568800926208,0.25,3.97477006912231,0.0,11.6641836166382,0.0
InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,5.63296222686768,0.0,0.0,66.1468048095703,0.543857991695404,0.0,3.58156704902649,-0.212716683745384,2.51046848297119,0.0,8.0,0.000404077698476613,0.0,24.638671875,11.0,-0.113961592316628,0.0,2426.29956054688,9.09440040588379,3.0,1.50457644462585,0.0,0.0560646504163742,0.0,2875.71923828125,0.0,5.50676393508911,0.92621511220932,2399.0,3.15662884712219,4276.69189453125,12.5511426925659,0.0,6.50509548187256,0.168957859277725,7.44308948516846,22.4303569793701,3942.80078125,0.491633713245392,0.0,10.3020887374878,164.0,14.6900253295898,4.0,2.0,0.0,14.7718133926392,4.30676078796387,10.860032081604,2.81330037117004,0.0,1.62494599819183,3.07616209983826,8.51923656463623,637.0,0.0,0.0646305605769157,0.0,6.93633079528809,3.81333756446838,0.0629317909479141,1630.10998535156,4.97932291030884,6.0,1.0,0.344697833061218,3.48769187927246,0.171208724379539,3.83591842651367,170.449996948242,48.3967666625977,0.0,53.0,51.7024192810059,17.4492378234863,17.0673828125,4.49929523468018,64.9798049926758,10.1495666503906,0.577350258827209,8.40797328948975,3.0,69.1001434326172,1.34128963947296
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InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,13.2548694610596,1.0,1.0,87.629867553711,0.461381554603577,0.0,10.9536046981812,-0.227630451321602,8.23471736907959,1.0,2.0,-0.0861458033323288,15.0,35.3107643127441,7.0,0.133353546261787,0.0,3793.55859375,15.4799995422363,9.0,6.18428897857666,12.0,-0.0011835447512567,2.0,4542.79345703125,0.0,7.84765625,4.45480728149414,8379.0,12.0341920852661,6729.41943359375,9.73582553863525,0.0833333358168602,8.45406913757324,0.47696790099144,8.62204551696777,31.4845523834229,6702.08447265625,1.06582605838776,0.0,14.8657922744751,236.0,20.7547798156738,1.0,0.0,1.0,19.522518157959,0.0,16.3239517211914,7.09309577941895,0.5,3.03668212890625,12.0242528915405,14.0724639892578,1761.0,5.0,0.219913199543953,0.0833333358168602,11.1420593261719,16.3666038513184,0.399425983428955,8924.0498046875,8.44656085968018,4.0,0.0,0.972487211227417,0.0,0.893241763114929,6.51268815994263,29.5400009155273,61.3344345092773,0.0,79.0,53.398307800293,38.9654388427734,29.7734088897705,3.69371318817139,76.6710510253906,19.0037002563477,0.235702261328697,16.6085777282715,0.0,85.8773727416992,1.10567438602448
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InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,3.85796165466309,0.0,5.0,30.9851036071777,0.837394177913666,1.78301441669464,2.53094530105591,-0.519023835659027,1.64000129699707,0.0,4.0,-0.0902837142348289,11.0,20.3136005401611,4.0,0.398305952548981,0.0,1229.59497070312,12.3688888549805,8.0,0.97466778755188,4.0,-0.283496201038361,0.0,1352.02099609375,0.0,7.42439746856689,0.5744309425354,1767.0,3.93795084953308,1695.08544921875,3.30192732810974,0.117851130664349,1.04504311084747,0.222222223877907,1.79911375045776,17.0373229980469,1428.64172363281,0.312285453081131,0.0,2.95090103149414,110.0,3.88759779930115,0.0,0.0,0.0,9.20195770263672,0.0,7.28209543228149,0.736499011516571,0.0,0.321975260972977,1.02304577827454,5.86873388290405,644.0,0.0,0.0,0.0294627826660872,4.37867212295532,1.18211340904236,0.0548540242016315,2473.05004882812,3.17443227767944,2.0,0.0,0.0555555559694767,14.9108333587646,0.0733043998479843,2.29109382629395,46.1500015258789,27.8723449707031,0.0,29.0,28.3209190368652,11.9529457092285,14.9741163253784,0.666666686534882,34.0953903198242,8.99367046356201,0.0,5.85506391525269,0.0,32.8735809326172,0.16666667163372
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.19792556762695,0.0,0.0,2.66418385505676,0.0585289783775806,0.0,0.782087981700897,-0.0315862894058228,0.157735019922256,0.0,0.0,0.032451119273901,4.0,5.14285707473755,0.0,-0.0246056914329529,0.0,241.054504394531,2.34375,2.0,0.040824830532074,2.0,-0.00552362622693181,,255.353698730469,0.0,1.1851851940155,0.0,43.0,0.0,290.967102050781,0.0,0.144337564706802,0.0,0.102062076330185,0.492799282073975,5.11288404464722,39.5500373840332,0.102062076330185,0.0,0.594861328601837,30.0,0.20412415266037,1.0,1.0,1.0,2.55873084068298,0.0,2.05209517478943,0.182246178388596,0.0,0.100000001490116,0.207735031843185,1.41861128807068,44.0,0.0,0.0,0.111803397536278,0.492799282073975,0.040824830532074,0.0500000007450581,183.029998779297,0.20412415266037,0.0,0.0,0.0,4.24264049530029,0.020412415266037,0.0,32.6699981689453,8.49444484710693,1.0,4.0,8.24582481384277,0.0,4.13110256195068,0.20412415266037,9.21820735931396,2.51502966880798,0.0,1.74241960048676,0.0,4.99655437469482,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,1.07511615753174,0.0,1.0,3.83036923408508,0.135464951395988,0.0,0.647994935512543,-0.0385059863328934,0.398262977600098,0.0,0.0,-0.0434911251068115,4.0,6.125,0.0,0.0417371280491352,0.0,258.424560546875,3.11111116409302,2.0,0.0730223581194878,2.0,-0.0228160358965397,0.0,270.599090576172,0.0,1.79999995231628,0.0166666675359011,64.0,0.0,301.802093505859,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,65.7576675415039,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.105219885706902,0.333333343267441,0.0577350258827209,0.119935870170593,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.105219885706902,0.0456435456871986,200.039993286133,0.348461717367172,0.0,0.0,0.0,3.96540641784668,0.020412415266037,0.144337564706802,41.9000015258789,10.2689142227173,1.0,7.0,9.96519756317139,0.0,4.53935098648071,0.20412415266037,11.2696714401245,2.67005133628845,0.0,1.69775724411011,0.0,8.9372091293335,0.0
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,3.19792556762695,0.0,0.0,18.3289241790771,0.0583857148885727,0.0,2.19630146026611,-0.0322742648422718,1.5070766210556,0.0,0.0,0.0289573762565851,12.0,13.0666666030884,0.0,-0.0211942940950394,0.0,807.391662597656,9.2421875,2.0,1.03317749500275,10.0,-0.00434269849210978,0.0,828.443725585938,0.0,6.97577857971191,0.70759528875351,397.0,0.0,878.677368164062,0.0,0.0,0.0,0.0,0.492799282073975,10.7697381973267,901.614990234375,0.0,0.0,0.594861328601837,62.0,0.492799282073975,1.0,1.0,1.0,5.38715791702271,0.0,4.05209493637085,0.182246178388596,0.0,0.100000001490116,0.207735031843185,2.83282470703125,196.0,0.0,0.0,0.0,1.98017168045044,0.182246178388596,0.0,1311.03002929688,1.38397324085236,0.0,0.0,0.0,22.045597076416,0.0,0.967147946357727,32.6699981689453,16.4944458007812,1.0,17.0,16.2458248138428,0.0,9.7879571914673,0.20412415266037,17.2182064056396,6.51502990722656,0.0,4.57084655761719,0.0,18.3289241790771,0.0
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,3.79800224304199,1.0,0.0,43.3934097290039,0.549318730831146,0.0,2.77125000953674,-0.271008849143982,1.54632544517517,0.0,3.0,-0.011630610562861,6.0,16.84375,5.0,-0.020808283239603,0.0,1356.07336425781,7.2664361000061,2.0,0.97493827342987,0.0,0.0313578136265278,0.0,1598.54260253906,0.25,4.11033010482788,0.577849209308624,1000.0,0.0,2251.80151367188,1.65096366405487,0.288675129413605,0.0,0.272165536880493,3.54271817207336,15.5791397094727,2162.55151367188,0.272165536880493,0.0,6.48503160476685,116.0,8.03734683990479,0.0,0.0,2.0,9.86524486541748,0.0,7.78614473342896,1.36811327934265,0.0,0.808241426944733,2.00336980819702,6.83472537994385,341.0,0.0,0.0559016987681389,0.111803397536278,4.08220100402832,2.08462643623352,0.103113204240799,1474.08996582031,3.17876505851746,3.0,1.30587530136108,0.0974764600396156,8.80267429351807,0.069741427898407,1.96817409992218,32.6699981689453,27.9384860992432,2.87443280220032,30.0,27.8774909973145,8.40223407745361,12.0722608566284,1.85306262969971,40.0928497314453,7.13015699386597,0.144337564706802,5.53765869140625,1.0,36.0095252990723,0.308925569057465
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InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,3.27039837837219,0.0,0.0,29.8476505279541,0.26007816195488,0.0,2.49168848991394,-0.158165335655212,1.42127394676208,1.0,1.0,0.0437495745718479,2.0,14.4099721908569,5.0,0.0449223928153515,0.0,1110.07092285156,6.43787002563477,4.0,0.754258751869202,2.0,-0.114078253507614,0.0,1285.29052734375,0.333333343267441,3.32179927825928,0.32911878824234,596.0,2.98093318939209,1757.34606933594,2.94168281555176,0.0,3.26598644256592,0.157617628574371,2.80392289161682,13.1209554672241,1480.482421875,0.241395398974419,0.0,4.99121141433716,90.0,6.55738353729248,2.0,1.0,2.0,7.53480291366577,0.142857149243355,6.30224084854126,1.30808699131012,0.0,0.668660879135132,2.06618690490723,5.36687803268433,279.0,2.0,0.0,0.0,3.69942998886108,2.28798365592957,0.0654083490371704,990.049987792969,2.19055509567261,5.0,0.0,0.135838285088539,6.97049140930176,0.114277958869934,1.36769187450409,52.9799995422363,20.6289024353027,1.0,28.0,21.076473236084,9.5262804031372,10.6138029098511,1.145756483078,28.9346904754639,6.09103918075562,0.0,4.72973823547363,0.0,31.3496513366699,0.317509919404984
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,2.12755227088928,0.0,0.0,38.2806015014648,0.732638657093048,0.0,1.39950120449066,-0.532015383243561,0.76995187997818,2.0,5.0,0.327486306428909,0.0,18.3402652740479,0.0,-0.145696371793747,0.0,1058.01403808594,8.203125,4.0,0.457437932491302,3.0,-0.0514290630817413,0.0,1215.79016113281,0.0,5.55149745941162,0.236771956086159,1085.0,0.534522473812103,1655.97241210938,6.34884834289551,0.117851130664349,3.29121708869934,0.20412415266037,3.07525610923767,16.27565574646,1564.53173828125,0.407100260257721,1.0,4.62275695800781,110.0,5.64115619659424,2.0,2.0,0.0,10.0355644226074,0.814325273036957,6.67153072357178,0.586177706718445,0.872871577739716,0.488340705633163,0.709533154964447,5.80589246749878,356.0,0.0,0.0,0.0340206921100616,4.12524223327637,0.65148651599884,0.0434052012860775,627.109985351562,3.39449071884155,2.0,4.0612621307373,0.0205692183226347,1.0,0.0508345440030098,2.17660784721375,54.5699996948242,28.0322742462158,0.817190229892731,29.0,27.2633380889893,4.26370668411255,11.4571542739868,2.05807828903198,40.1103553771973,5.8409686088562,0.0,3.9720447063446,2.0,35.4770164489746,0.25
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.98888921737671,0.0,0.0,24.1393203735352,0.0893483683466911,0.0,1.7744802236557,-0.0188184101134539,1.23432004451752,0.0,6.0,-0.0431985817849636,0.0,12.4567470550537,10.0,0.0187403708696365,0.0,1160.93017578125,5.10416650772095,0.0,0.65843939781189,0.0,0.00408648420125246,2.0,1333.83264160156,0.0,2.83111119270325,0.351151168346405,440.0,0.0,1811.68762207031,5.26933193206787,0.0,0.0,0.136082768440247,3.11453151702881,11.7067422866821,1185.3466796875,0.350732952356339,0.0,3.48781371116638,82.0,4.9586329460144,0.0,0.0,0.0,7.05539989471436,0.0,5.94414329528809,1.29506874084473,0.0,0.660660147666931,1.27869057655334,4.03467750549316,230.0,0.0,0.0,0.0,3.39886808395386,1.53364551067352,0.0481125228106976,489.040008544922,2.18593811988831,6.0,0.0,0.136886715888977,5.46963167190552,0.106388509273529,1.32471287250519,52.0400009155273,32.1454849243164,0.0,24.0,21.2358455657959,15.0080585479736,9.88658905029297,1.27614235877991,32.4716911315918,5.43731164932251,0.0,4.28698444366455,0.0,37.3562355041504,0.416666656732559
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,1.24478983879089,0.0,0.0,7.49455308914185,0.0585465095937252,0.0,0.666479587554932,-0.000107118183223065,0.441318511962891,0.0,2.0,-0.0188273601233959,0.0,8.10000038146973,5.0,-0.0142387691885233,0.0,407.972198486328,3.40828394889832,1.0,0.176395237445831,0.0,0.00449582654982805,0.0,443.266357421875,0.0,2.28571438789368,0.0202860198915005,120.0,1.63299322128296,545.638305664062,0.333333343267441,0.0,1.0,0.0833333358168602,1.44868838787079,7.56047773361206,187.31413269043,0.131445854902267,1.0,1.40419375896454,46.0,1.49826681613922,2.0,0.0,0.0,4.26396894454956,0.5,3.00332260131836,0.382407605648041,0.0,0.278470069169998,0.314776986837387,1.95252978801727,88.0,0.0,0.0,0.0,1.44913530349731,0.308771222829819,0.0277777779847383,199.029998779297,0.919957399368286,4.0,0.0,0.0124225998297334,3.30192732810974,0.0402003787457943,0.19245009124279,34.1399993896484,11.9089260101318,0.0,11.0,11.2731170654297,5.65685415267944,5.57311105728149,0.788675129413605,14.7710237503052,2.91012239456177,0.0,2.09265899658203,0.0,12.660737991333,0.16666667163372
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,17.2899150848389,10.0,0.0,321.417358398438,0.602841317653656,0.0,15.9015398025513,0.102716021239758,13.7587175369263,0.0,0.0,-0.126361042261124,0.0,14.3520708084106,0.0,-0.694082379341125,0.0,4164.9453125,2.33333325386047,0.0,10.7297611236572,2.0,0.196705862879753,12.0,6187.4697265625,0.0,0.478709995746613,7.26495933532715,680.0,0.0,12246.8056640625,0.0,0.875,0.0,3.5625,19.625,17.0,6848.66748046875,11.3125,0.0,42.875,172.0,86.328125,0.0,0.0,0.0,12.25,0.0,15.0,23.7589130401611,0.0,5.75434112548828,53.3493461608887,13.75,232.0,0.0,0.888375282287598,0.941946685314178,11.8125,110.983833312988,4.06130933761597,214.119995117188,9.125,0.0,0.0,8.13638210296631,0.0,13.5892601013184,6.140625,0.0,114.553039550781,0.0,78.0,49.4208488464355,0.0,18.6067218780518,5.0,133.881103515625,10.3033609390259,0.75,13.6068620681763,0.0,318.319915771484,6.40625
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,2.97862076759338,0.0,0.0,31.4238185882568,0.489242106676102,0.0,2.02296876907349,-0.169310256838799,1.48792099952698,2.0,3.0,0.0462423600256443,2.0,13.4320983886719,4.0,-0.407505929470062,0.0,1041.53112792969,5.32544374465942,4.0,0.867717504501343,0.0,0.376046687364578,0.0,1230.83728027344,0.0,2.55999994277954,0.424282401800156,470.0,2.436678647995,1761.60913085938,6.63197565078735,0.0,3.02611374855042,0.113402299582958,3.26715970039368,12.5769853591919,1454.66540527344,0.314383894205093,0.0,5.18520259857178,88.0,7.75214290618896,2.0,0.0,1.0,7.41695213317871,0.94494080543518,6.12906551361084,1.17214870452881,0.0,0.576763868331909,1.54383063316345,5.04838275909424,204.0,1.0,0.0,0.0,4.15119504928589,2.00089716911316,0.0414556711912155,752.049987792969,3.02827024459839,2.0,0.0,0.0959113389253616,1.96925938129425,0.0965318158268929,1.62775564193726,70.5,20.0433826446533,0.5,29.0,19.8272018432617,9.57081317901611,9.80440139770508,1.3893735408783,29.4599361419678,5.53851985931396,0.0,4.11751079559326,1.0,32.9862174987793,0.416814535856247
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,2.42537569999695,0.0,0.0,22.8837566375732,0.369802713394165,0.0,1.62788236141205,-0.196324601769447,0.845230400562286,0.0,4.0,-0.0423004776239395,0.0,11.484375,0.0,0.155019819736481,0.0,858.672119140625,4.88842964172363,2.0,0.508405804634094,4.0,-0.122808493673801,0.0,991.879455566406,0.0,2.57142853736877,0.251451313495636,384.0,0.0,1340.83959960938,2.52506470680237,0.235702261328697,0.0,0.287457466125488,2.38468384742737,10.8364992141724,866.182556152344,0.499262422323227,1.0,3.01090502738953,76.0,3.33648824691772,2.0,0.0,0.0,6.42463445663452,0.5,5.28236150741577,0.661933183670044,0.666666686534882,0.35037836432457,0.826438367366791,3.99895071983337,215.0,0.0,0.0,0.113077633082867,2.63897085189819,0.70060408115387,0.111281804740429,274.079986572266,2.04432225227356,3.0,0.5,0.0239986199885607,1.31037068367004,0.119003258645535,1.077632188797,138.139999389648,24.89111328125,0.338061690330505,18.0,22.1354160308838,5.69378614425659,8.15331840515137,1.03745746612549,31.9098377227783,4.75172996520996,0.0,3.43533277511597,0.0,26.0728435516357,0.25
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.453263133764267,0.0,1.0,3.33209204673767,0.272876739501953,0.0,0.201184466481209,-0.183973640203476,0.0589255653321743,2.0,0.0,0.0750105679035187,1.0,7.0,1.0,-0.0217447988688946,0.0,200.170608520508,4.16666650772095,2.0,0.0,0.0,-0.00594064220786095,0.0,184.141876220703,0.0,3.83999991416931,0.0,50.0,2.0,172.791488647461,0.0,0.0,0.81649661064148,0.0,0.492799282073975,5.69867038726807,74.7263870239258,0.0,0.0,0.40824830532074,24.0,0.20412415266037,1.0,0.0,0.0,2.30209517478943,0.0,1.47839784622192,0.0680413842201233,0.5,0.0481125228106976,0.0580769516527653,0.696923434734344,45.0,0.0,0.0,0.0,0.20412415266037,0.0240562614053488,0.0,154.020004272461,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,26.2999992370605,8.54893779754639,0.0,5.0,6.99627590179443,1.41421353816986,4.30806064605713,0.288675129413605,7.77074480056763,2.10095357894897,0.0,0.956172466278076,0.0,5.99627590179443,0.0
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,1.27053391933441,0.0,0.0,12.8069496154785,0.194723755121231,0.0,0.97746455669403,-0.0948336124420166,0.253546267747879,0.0,0.0,-0.0846392065286636,4.0,8.0,0.0,0.141528129577637,0.0,388.758178710938,5.14285707473755,4.0,0.143747225403786,0.0,-0.0368702225387096,2.0,369.235046386719,0.0,5.0,0.0,75.0,1.63299322128296,357.774169921875,0.0,0.0,0.0,0.0,0.40824830532074,6.40577745437622,200.916656494141,0.0,0.0,0.55258584022522,28.0,0.288675129413605,0.0,0.0,1.0,2.68252205848694,0.0,1.56294882297516,0.31622776389122,0.0,0.223606795072556,0.47037199139595,1.12993609905243,61.0,0.0,0.0,0.0,0.288675129413605,0.253546267747879,0.0,268.029998779297,0.144337564706802,0.0,0.0,0.0,2.94168281555176,0.0,0.0,3.24000000953674,23.7854957580566,0.0,6.0,11.4020309448242,0.0,6.54342746734619,0.288675129413605,11.2358455657959,3.68323659896851,0.0,2.43716931343079,0.0,10.8845453262329,0.0
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InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,8.61160182952881,0.0,2.0,91.8885192871094,1.58742237091064,0.333333343267441,5.67879629135132,-0.684777438640594,3.60171437263489,6.0,0.0,0.217532187700272,14.0,50.0,0.0,0.176066890358925,0.0,2751.74194335938,27.5625,4.0,2.13798570632935,20.0,-1.26083564758301,0.0,3028.30224609375,0.0,24.1229667663574,1.36850333213806,11054.0,7.78535652160645,3817.12817382812,18.2536315917969,0.0,8.43891620635986,0.0,6.76315259933472,38.5513114929199,4517.76220703125,0.0,0.0,8.44970035552979,226.0,12.2703666687012,6.0,0.0,0.0,21.4922695159912,7.8836121559143,13.6391639709473,2.86808753013611,3.92770051956177,1.8962630033493,3.33178734779358,10.2030916213989,1620.0,10.0,0.0,0.0,7.80283355712891,3.65672850608826,0.0,9214.16015625,4.33341693878174,0.0,0.0,0.191798701882362,14.2584552764893,0.0,2.8762583732605,288.510009765625,61.9770240783691,0.0,67.0,54.8117485046387,35.7020988464355,29.6468296051025,4.36735963821411,76.2852096557617,17.3447036743164,0.0,13.6074419021606,7.0,78.1247863769531,0.733301997184753
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,1.08756589889526,0.0,0.0,12.4355783462524,0.254033863544464,0.0,0.591231405735016,-0.064105212688446,0.267434865236282,1.0,0.0,-0.0765813440084457,3.0,11.0,1.0,0.0156038934364915,0.0,406.188507080078,6.69421482086182,3.0,0.0949491783976555,1.0,0.00143692304845899,0.0,411.59375,0.0,5.28925609588623,0.0166666675359011,176.0,1.51967132091522,443.177154541016,0.0,0.0,0.200000002980232,0.0,0.921654641628265,8.69023418426514,326.5283203125,0.0,0.0,1.09341299533844,42.0,1.17466759681702,1.0,1.0,1.0,3.8120710849762,0.669432938098907,2.70689940452576,0.271764934062958,0.0,0.229099437594414,0.280407935380936,1.63259243965149,105.0,1.0,0.0,0.0,1.04337978363037,0.20635224878788,0.0,374.049987792969,0.402368932962418,0.0,0.0,0.0,2.40685200691223,0.0,0.0833333358168602,73.129997253418,14.0433835983276,1.0,11.0,11.910008430481,2.14913988113403,6.18023014068604,0.492799282073975,13.2144832611084,3.22244954109192,0.0,2.07832026481628,2.0,13.9889516830444,0.0
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,8.10033226013184,2.0,1.0,41.9925537109375,0.390694141387939,0.0,6.73385620117188,-0.18057207763195,5.28741025924683,1.0,0.0,-0.00281045073643327,8.0,17.4156379699707,2.0,0.00770367262884974,0.0,2061.10766601562,6.02055168151855,3.0,3.90157699584961,9.0,-0.0109257949516177,0.0,2570.13842773438,0.0,2.64412069320679,2.88096141815186,1250.0,5.90816974639893,4063.06591796875,5.91708946228027,0.0833333358168602,4.98152256011963,0.428855359554291,6.69865083694458,17.1125202178955,3458.48876953125,0.957115232944489,0.0,11.0493059158325,140.0,15.3331117630005,2.0,0.0,0.0,11.4497766494751,0.0833333358168602,10.0531797409058,5.0820951461792,0.447213590145111,2.00180125236511,8.40726089477539,8.49035167694092,472.0,4.0,0.20412415266037,0.0721687823534012,6.93322563171387,11.3521718978882,0.327493518590927,2697.03002929688,5.38246870040894,0.0,0.0,0.758997678756714,10.5026302337646,0.699958086013794,4.33130502700806,43.3699989318848,26.3234062194824,0.0,48.0,28.3283672332764,20.5622844696045,15.2683506011963,2.71815133094788,45.7670211791992,9.74446964263916,0.235702261328697,9.15160655975342,0.0,50.3246421813965,1.08504247665405
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,3.85741233825684,0.0,2.0,42.8632583618164,0.523164927959442,0.333333343267441,2.19124722480774,-0.147959813475609,1.61290204524994,0.0,8.0,-0.22543115913868,0.0,13.0050001144409,0.0,-0.067031167447567,0.0,1362.29150390625,4.83555555343628,0.0,0.932097136974335,12.0,0.0605561919510365,4.0,1614.326171875,0.0,2.40000009536743,0.555804252624512,571.0,0.0,2323.45483398438,9.51926708221436,0.0,0.0,0.16666667163372,3.86641621589661,12.861442565918,1653.79333496094,0.536491930484772,0.0,4.97002696990967,100.0,8.09933853149414,0.0,0.0,0.0,8.36366748809814,0.0,7.18527793884277,1.91560888290405,0.0,0.890355944633484,1.77332270145416,5.54163694381714,280.0,0.0,0.0,0.0,5.05364370346069,2.30344223976135,0.0520833320915699,270.059997558594,3.56174755096436,4.0,0.0,0.242063492536545,1.53261888027191,0.152568072080612,2.5759220123291,18.4599990844727,50.3999519348145,0.0,31.0,29.1353168487549,12.8930206298828,11.6614713668823,1.60947573184967,48.2706336975098,6.39368438720703,0.0,5.25902843475342,0.0,65.4706115722656,0.5
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,4.4208607673645,0.0,0.0,118.756385803223,0.302769124507904,0.0,3.58255457878113,-0.0717527121305466,2.28682661056519,0.0,7.0,0.0102145653218031,0.0,13.9591836929321,10.0,-0.0514332093298435,0.0,1727.15197753906,5.080078125,0.0,1.42971575260162,0.0,-0.180026113986969,0.0,2103.46752929688,0.0,2.08601188659668,0.776680588722229,592.0,0.0,3153.36572265625,17.2629127502441,0.0,0.0,0.16573129594326,4.3491005897522,13.7316865921021,2836.1240234375,0.453905135393143,0.0,7.69994640350342,106.0,12.7544097900391,2.0,0.0,0.0,8.53448677062988,0.200000002980232,7.78956651687622,2.17456483840942,0.0,1.01051509380341,3.44091868400574,6.83024263381958,250.0,0.0,0.0,0.0,5.66599321365356,4.74156284332275,0.0614449754357338,442.049987792969,3.65047097206116,5.0,0.0,0.262178868055344,3.81983685493469,0.17352993786335,2.53844237327576,60.1599998474121,107.425109863281,0.0,38.0,33.1357192993164,14.0497217178345,12.7085199356079,1.54314255714417,56.2714385986328,7.06558513641357,0.0,5.91639375686646,0.0,76.1769180297852,0.656827688217163
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InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,2.9263744354248,0.0,1.0,42.746940612793,0.822011291980743,0.0,1.83934283256531,-0.318532943725586,1.07265913486481,0.0,0.0,-0.120017521083355,3.0,18.0499992370605,0.0,0.164539396762848,0.0,974.084228515625,8.44444465637207,4.0,0.500965774059296,4.0,-0.395425349473953,1.0,1103.50927734375,0.0,4.4963264465332,0.243076831102371,830.0,0.0,1464.90405273438,7.27411651611328,0.0,0.0,0.0453609228134155,3.65507459640503,15.2840929031372,1299.62817382812,0.200232788920403,0.0,5.42832183837891,94.0,7.41556262969971,1.0,2.0,1.0,7.93339157104492,2.74945116043091,6.81060647964478,1.07959830760956,1.62648916244507,0.53071403503418,1.29679822921753,5.07336950302124,325.0,5.0,0.0,0.0,3.54913663864136,1.42665159702301,0.0261891391128302,916.109985351562,1.90129578113556,0.0,0.333333343267441,0.0991452634334564,0.721124768257141,0.0653670728206635,1.19747889041901,155.410003662109,34.2140007019043,1.41421353816986,32.0,25.8545761108398,4.38449954986572,11.0361700057983,1.32572078704834,35.5663452148438,6.2334156036377,0.0,4.42028713226318,5.0,43.9893760681152,0.499979764223099
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.493239730596542,0.0,0.0,9.44629096984863,0.082793116569519,0.0,0.220622062683105,-0.00583294266834855,0.0903391689062119,0.0,2.0,-0.0110231041908264,0.0,8.10000038146973,6.0,-0.00359321758151054,0.0,247.237609863281,3.40828394889832,0.0,0.0261891391128302,0.0,-0.0235103368759155,1.0,223.977874755859,0.0,2.28571438789368,0.0,120.0,0.0,185.55012512207,0.333333343267441,0.0,0.0,0.0,0.0,5.5355339050293,92.1725997924805,0.0,1.0,0.0,46.0,0.0,2.0,0.0,0.0,2.06066012382507,0.5,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,88.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,106.040000915527,0.176776692271233,4.0,0.0,0.0,3.30192732810974,0.0,0.0,34.1399993896484,19.6216793060303,0.0,11.0,13.2248544692993,5.65685415267944,4.29499959945679,0.0,18.6744976043701,2.14638590812683,0.0,1.04676640033722,0.0,16.5642127990723,0.0
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InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.6277871131897,2.0,1.0,28.8032245635986,0.428459763526917,0.0,1.9515814781189,-0.172083809971809,1.29303812980652,1.0,2.0,-0.156778424978256,1.0,14.4099721908569,5.0,0.15294186770916,0.0,1129.82739257812,4.83555555343628,2.0,0.654129087924957,2.0,0.00575218442827463,2.0,1334.72595214844,0.0,3.32179927825928,0.438279777765274,660.0,1.99053585529327,1690.16064453125,1.77103018760681,0.235702261328697,2.00788974761963,0.534517824649811,4.65575790405273,13.5520420074463,1248.18127441406,0.611966192722321,0.0,4.4578537940979,98.0,5.38220500946045,1.0,0.0,0.0,8.92741012573242,0.5,6.22370290756226,2.33361291885376,0.666666686534882,2.25885272026062,2.13516902923584,3.81488442420959,292.0,1.0,0.364507406949997,0.231455028057098,3.0507926940918,2.20566248893738,0.363080412149429,783.049987792969,1.79766476154327,4.0,0.0,0.248154699802399,4.25141477584839,0.332137167453766,1.38413953781128,46.5299987792969,35.7489128112793,0.0,24.0,24.2318420410156,8.66465663909912,11.6253547668457,2.87827062606812,45.6188163757324,6.3803915977478,0.40824830532074,6.54668951034546,1.0,31.4449653625488,0.873700141906738
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,2.40281534194946,0.0,0.0,16.3838348388672,0.133056908845901,0.0,1.74249362945557,-0.0528492480516434,1.19888663291931,0.0,1.0,-0.0140511747449636,0.0,9.2421875,10.0,-0.0224783755838871,0.0,893.448669433594,3.53875231742859,0.0,0.643220901489258,0.0,0.0356923528015614,0.0,1068.49621582031,0.0,1.546875,0.374415785074234,274.0,0.0,1542.29211425781,5.14592981338501,0.078567422926426,0.0,0.37359693646431,2.13240456581116,9.54360580444336,911.324462890625,0.648104131221771,0.0,3.73455214500427,78.0,5.21580028533936,0.0,0.0,0.0,6.28625202178955,0.0,5.42673015594482,0.734138429164886,0.0,0.358413755893707,1.04644501209259,4.83833599090576,171.0,0.0,0.0,0.0255155190825462,4.03695344924927,1.19005692005157,0.110759600996971,443.019989013672,2.77318382263184,7.0,0.0,0.0548540242016315,7.31527996063232,0.144879311323166,1.97690010070801,39.1599998474121,15.1344566345215,0.0,21.0,16.8303699493408,14.2854290008545,7.52705049514771,0.894173979759216,24.660737991333,4.51230764389038,0.0,3.35381817817688,0.0,22.660737991333,0.191638320684433
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.326598644256592,0.0,0.0,0.0,0.0815666615962982,0.0,0.0,-0.0678412094712257,0.0,0.0,0.0,0.0813138857483864,0.0,6.0,0.0,-0.0542560070753098,0.0,123.311973571777,2.22222232818604,0.0,0.0,0.0,0.0,0.0,113.897346496582,1.0,3.0,0.0,29.0,0.0,115.523597717285,0.0,0.0,0.0,0.0,1.33333337306976,5.154700756073,0.0,0.0,1.0,0.0,22.0,0.0,2.0,0.0,1.0,2.48803377151489,0.5,1.33333337306976,0.22996598482132,0.0,0.233333334326744,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,91.0400009155273,0.0,0.0,0.0,0.0333333350718021,0.0,0.0,0.0,37.3800010681152,8.26891422271729,0.0,4.0,6.79929065704346,0.0,3.71092367172241,0.666666686534882,8.21377182006836,1.45957553386688,0.0,1.08504855632782,0.0,5.32836771011353,0.333333343267441
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,3.33365607261658,1.0,3.0,35.0936393737793,0.528229415416718,0.965489387512207,2.01282811164856,-0.349520891904831,1.16123831272125,0.0,2.0,0.097629152238369,3.0,19.0476188659668,5.0,0.0938657894730568,0.0,1296.94567871094,9.20918369293213,7.0,0.648410320281982,1.0,-0.293636471033096,1.0,1402.04064941406,0.0,7.70511293411255,0.389376282691956,1158.0,5.26461935043335,1775.57885742188,0.793700516223907,0.0,3.03957056999207,0.0833333358168602,3.03647613525391,15.8804693222046,1376.66442871094,0.100592233240604,0.0,3.69977879524231,98.0,3.85086345672607,1.0,0.0,0.0,9.24929904937744,0.0,5.99442720413208,1.62727224826813,1.10520946979523,1.62704074382782,1.62129259109497,4.31254386901855,449.0,1.0,0.25,0.0,3.04027652740479,1.37304413318634,0.0277777779847383,1516.06005859375,1.9871152639389,4.0,0.0,0.25,5.152099609375,0.0252291187644005,1.31400775909424,63.9700012207031,37.9383811950684,0.0,26.0,31.9493045806885,7.09485530853271,14.1420679092407,2.29183745384216,37.6072654724121,7.93791484832764,0.288675129413605,6.55531740188599,0.0,37.040454864502,0.433012694120407
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%2C1-3H3,3.40756368637085,1.0,1.0,30.6572933197021,0.346744775772095,0.0,2.13865041732788,-0.188120171427727,1.34826695919037,1.0,2.0,-0.10517455637455,2.0,16.3718814849854,9.0,0.245501697063446,0.0,1293.85888671875,7.85204076766968,3.0,0.753823935985565,0.0,-0.151039093732834,0.0,1473.40588378906,0.0,4.4963264465332,0.417979627847672,805.0,6.18994092941284,1993.0341796875,0.5,0.0,1.44224953651428,0.20412415266037,3.11048603057861,14.4244394302368,1865.08801269531,0.102062076330185,0.0,4.81978893280029,98.0,6.19167804718018,0.0,0.0,1.0,8.46176147460938,0.0,6.5725212097168,1.46302545070648,0.0,0.84426599740982,1.75660884380341,5.15690183639526,296.0,0.0,0.0510310381650925,0.0,3.91883778572083,1.83521401882172,0.0569202154874802,1469.03002929688,2.37833142280579,9.0,0.0,0.164501041173935,14.7575902938843,0.0284601077437401,1.67757701873779,,21.4944458007812,0.16666667163372,29.0,22.4951095581055,8.09352588653564,12.4130411148071,1.3896895647049,29.9931087493896,6.88461875915527,0.117851130664349,5.26598930358887,0.0,31.6017646789551,0.488641947507858
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,1.07210111618042,0.0,0.0,14.1548585891724,0.348159313201904,0.0,0.49933648109436,-0.188544556498528,0.203299522399902,0.0,0.0,0.0662395134568214,2.0,12.0,1.0,-0.0458924546837807,0.0,429.593597412109,6.50887584686279,4.0,0.0889275372028351,0.0,-0.0348978824913502,0.0,439.587432861328,0.0,5.32544374465942,0.0442964099347591,224.0,1.43721640110016,496.641296386719,0.333333343267441,0.0,1.3731781244278,0.0,1.40652620792389,9.56047821044922,352.3583984375,0.0,0.0,1.65096294879913,48.0,1.36094164848328,2.0,2.0,1.0,4.52505731582642,0.577757060527802,3.05285143852234,0.310619026422501,0.0,0.2597696185112,0.264670431613922,1.92534029483795,120.0,0.0,0.0,0.0,0.897568464279175,0.170104831457138,0.0,352.059997558594,0.40824830532074,0.0,0.333333343267441,0.0141421351581812,0.25,0.0,0.272165536880493,82.3300018310547,15.4033708572388,1.41421353816986,13.0,13.2423791885376,1.89148318767548,7.01956462860107,0.810617208480835,16.3493118286133,3.45063447952271,0.0,2.11565542221069,1.0,16.4600296020508,0.117851130664349
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%2B1,2.61842560768127,0.0,1.0,22.5710258483887,0.340355277061462,0.0,1.76062476634979,-0.151437699794769,1.08660686016083,1.0,1.0,0.0203722715377808,2.0,13.4320983886719,5.0,-0.00092504604253918,0.0,931.722351074219,6.25,2.0,0.503806471824646,2.0,-0.124864645302296,0.0,1060.87170410156,0.0,3.72889423370361,0.28986594080925,537.0,0.0,1400.87219238281,2.24957680702209,0.096225045621395,0.0,0.334369868040085,2.04312229156494,12.2507123947144,1039.58410644531,0.334931492805481,0.0,3.19735455513,84.0,4.20879936218262,0.0,0.0,1.0,7.34785556793213,0.200000002980232,5.43359756469727,0.805393815040588,0.63245552778244,0.454462468624115,1.00985062122345,4.48246288299561,250.0,2.0,0.0,0.0304290316998959,3.52555847167969,1.01169955730438,0.0887164399027824,817.059997558594,1.85798621177673,5.0,0.0,0.0565128102898598,8.1850233078003,0.0786565616726875,1.31580328941345,,20.4033718109131,1.0,21.0,20.4082851409912,8.36483192443848,9.2055549621582,1.15082406997681,28.0409736633301,5.3290376663208,0.0,3.93136715888977,2.0,24.4324111938477,0.164266422390938
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.12198138237,0.0,0.0,4.11792278289795,0.0410009883344173,0.0,0.588768482208252,-0.0123502882197499,0.440440118312836,0.0,2.0,-0.00201437715440989,0.0,6.125,6.0,-0.0010634494246915,0.0,411.37646484375,2.51999998092651,0.0,0.095069095492363,0.0,-0.0180799681693316,1.0,436.046875,0.0,1.79999995231628,0.0,62.0,0.0,513.993774414062,0.333333343267441,0.0,0.0,0.0833333358168602,0.81649661064148,5.98312759399414,91.2741775512695,0.16666667163372,0.0,0.760079681873322,36.0,1.13807117938995,0.0,0.0,0.0,3.3650438785553,0.0,2.30453038215637,0.329329013824463,0.0,0.285207271575928,0.259733587503433,1.4267463684082,58.0,0.0,0.0,0.0,1.30473780632019,0.316126346588135,0.0277777779847383,140.020004272461,0.333333343267441,4.0,0.0,0.0,3.30192732810974,0.0475345477461815,0.0,26.0200004577637,16.0727424621582,0.0,7.0,10.1179227828979,5.65685415267944,5.0206446647644,0.577350258827209,14.2358455657959,2.67698907852173,0.0,1.98798704147339,0.0,11.2358455657959,0.0
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,9.70031642913818,0.0,0.0,88.6613540649414,0.628030180931091,0.0,6.79766273498535,-0.370806515216827,4.81918144226074,0.0,7.0,0.061837837100029,4.0,38.2360649108887,25.0,0.0136310057714581,0.0,4017.39208984375,17.4798278808594,6.0,2.80294179916382,0.0,0.0157150253653526,0.0,4692.3125,0.100000001490116,10.5217390060425,2.00477194786072,9514.0,6.60746908187866,6596.71240234375,8.14331722259521,0.0,2.71137595176697,0.435395419597626,8.14224433898926,33.6058731079102,6748.62548828125,0.452560126781464,0.0,11.6013278961182,248.0,15.7033853530884,4.0,0.0,1.0,21.3243808746338,1.77920365333557,16.5851783752441,3.61460542678833,0.0,1.90860903263092,4.63201332092285,13.5008201599121,1697.0,0.0,0.0646305605769157,0.0,11.3291578292847,5.31923675537109,0.143186122179031,5582.10009765625,7.20896577835083,17.0,0.0,0.312407404184341,0.0,0.163336232304573,5.97035789489746,131.75,64.6222991943359,0.0,77.0,70.6750793457031,45.8561210632324,27.3687438964844,4.70675182342529,87.6479873657227,17.335750579834,0.577350258827209,13.4452695846558,2.0,88.9937286376953,1.19935870170593
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InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,1.22269034385681,0.0,0.0,15.3211364746094,0.335940986871719,0.0,0.74720823764801,-0.0735858529806137,0.347269415855408,0.0,0.0,-0.132113918662071,3.0,12.0,0.0,0.0700886100530624,0.0,437.944854736328,6.50887584686279,4.0,0.158626452088356,2.0,-0.015278541482985,0.0,453.145538330078,0.0,6.25,0.0341111533343792,221.0,0.825481832027435,510.425018310547,0.25,0.0,0.894427180290222,0.0,1.13087046146393,9.56047821044922,394.878326416016,0.0,0.0,1.47633266448975,48.0,1.65812766551971,1.0,1.0,1.0,4.65294504165649,1.16253924369812,2.81471371650696,0.353414595127106,0.0,0.41167363524437,0.417387902736664,1.83192729949951,118.0,2.0,0.0,0.0,1.21026992797852,0.322527289390564,0.0,493.059997558594,0.514425337314606,0.0,0.0,0.0,1.19055080413818,0.0,0.136082768440247,93.3600006103516,15.8178520202637,1.0,12.0,13.2421007156372,3.18138217926025,6.92033720016479,0.901047587394714,15.8786668777466,3.64975047111511,0.0,2.63866662979126,3.0,15.5424184799194,0.0
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InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.21380233764648,0.0,0.0,6.16246128082275,0.0377203896641731,0.0,0.665845394134521,0.0033563687466085,0.349479258060455,0.0,2.0,-0.0142494114115834,0.0,7.11111116409302,5.0,-0.00345851643942297,0.0,386.559661865234,3.23966932296753,1.0,0.0993278697133064,0.0,-0.00454095983877778,0.0,416.833618164062,0.0,1.70414197444916,0.0225656107068062,86.0,1.3731781244278,503.310974121094,1.0,0.0,1.41421353816986,0.0833333358168602,1.06903564929962,6.69023466110229,142.609664916992,0.142258897423744,0.0,1.40829122066498,40.0,1.30473780632019,1.0,1.0,0.0,3.43006896972656,0.0,2.81349611282349,0.396654009819031,0.0,0.208887293934822,0.36655655503273,1.99955224990845,67.0,0.0,0.0,0.0,1.20977282524109,0.294865041971207,0.0277777779847383,184.020004272461,0.469913214445114,4.0,0.0,0.0372678004205227,3.96540641784668,0.0402003787457943,0.176776692271233,29.4300003051758,10.1344566345215,0.0,10.0,9.719651222229,4.29827976226807,5.16486310958862,0.402368932962418,11.6644620895386,2.73353123664856,0.0,1.87777376174927,0.0,11.1627397537231,0.117851130664349
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,119.528099060059,3.0,0.0,0.0,0.0,0.0,0.0,94.182228088379,0.0,4.0,0.0,10.0,2.82842707633972,58.7082901000977,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,69.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,1.0,3.0,0.0,2.56891417503357,0.0,2.0,1.14982986450195,0.0,0.471404522657394,0.0,1.0,0.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,7.97078561782837,2.0,1.0,49.3246421813965,0.396180242300034,0.0,6.85861444473267,-0.198549151420593,5.46986627578735,1.0,0.0,0.0211812630295753,8.0,18.3673477172852,2.0,-0.00518210418522358,0.0,2135.21484375,6.55785131454468,2.0,3.94029355049133,8.0,-0.00952187739312649,0.0,2669.4462890625,0.0,2.74934911727905,3.02327656745911,1358.0,6.04276371002197,4226.59521484375,6.9050555229187,0.0721687823534012,4.04875373840332,0.438638031482697,6.49194860458374,17.8196258544922,3850.37182617188,1.03485023975372,0.0,11.8096294403076,144.0,16.9324474334717,2.0,0.0,0.0,11.5803823471069,0.0833333358168602,10.2274761199951,4.65889692306519,0.447213590145111,1.70344305038452,8.05725002288818,9.15804767608643,489.0,4.0,0.138146460056305,0.0721687823534012,7.57977485656738,11.0749111175537,0.368305385112762,2536.03002929688,5.46999931335449,0.0,0.0,0.741975128650665,12.3649597167969,0.773914039134979,4.35731554031372,43.3699989318848,27.3234062194824,0.0,51.0,29.3283672332764,22.7578048706055,15.3457002639771,2.56876659393311,47.0991134643555,9.80707931518555,0.190450415015221,8.86342430114746,0.0,53.6567344665527,1.04595506191254
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,2.18141603469849,0.0,1.0,14.7821063995361,0.158145248889923,0.0,1.30057799816132,-0.0615888610482216,0.918176889419556,0.0,4.0,-0.013026176020503,0.0,11.484375,12.0,-0.0063239554874599,0.0,867.363525390625,5.36507940292358,0.0,0.361859768629074,0.0,-0.0619644075632095,1.0,963.750732421875,0.0,3.5,0.180626302957535,404.0,0.0,1225.615234375,1.53261888027191,0.0,0.0,0.16666667163372,1.62954914569855,10.6733617782593,718.500915527344,0.284517794847488,0.0,1.96420383453369,74.0,2.76322031021118,0.0,0.0,0.0,6.48749780654907,0.0,4.93752384185791,0.554505228996277,0.0,0.421290040016174,0.540796756744385,3.60103964805603,240.0,0.0,0.0,0.0,3.21497464179993,0.602014720439911,0.0555555559694767,466.029998779297,1.65425360202789,8.0,0.0,0.0,8.69190216064453,0.0702150091528893,1.06531405448914,35.25,23.8472099304199,0.0,18.0,18.7821063995361,12.3619976043701,8.73829460144043,0.98559856414795,26.5642127990723,4.9066047668457,0.0,3.56145358085632,0.0,23.5642127990723,0.0
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.742307484149933,1.0,0.0,0.0,0.40569195151329,0.0,0.0,-0.160426452755928,0.0,0.0,0.0,-0.168829381465912,0.0,7.0,0.0,0.126409858465195,0.0,186.186630249023,1.85185182094574,2.0,0.0,0.0,0.0,2.0,184.513885498047,0.0,2.66666674613953,0.0,42.0,0.0,207.008987426758,0.0,0.0,0.0,0.0,2.5980761051178,6.07735013961792,0.0,0.0,0.0,0.577350258827209,30.0,0.0,0.0,0.0,0.0,3.52072596549988,0.0,1.73205077648163,0.70141464471817,0.0,0.521869122982025,0.0353479757905006,0.0,29.0,1.0,0.0155869917944074,0.0,0.0,0.0,0.0,7.05000019073486,0.0,0.0,0.0,0.159065887331963,0.0,0.0,0.0,0.0,26.9316387176514,0.0,6.0,11.6488304138184,0.0,4.47903060913086,1.65470051765442,26.8677158355713,2.16492915153503,0.288675129413605,1.93857371807098,0.0,28.0140857696533,0.866025388240814
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,3.30901336669922,1.0,0.0,26.7419090270996,0.499009341001511,0.0,2.42484259605408,-0.211519926786423,1.70747196674347,1.0,5.0,-0.214725509285927,1.0,14.9173555374146,8.0,0.215412691235542,0.0,1184.48718261719,5.65289258956909,1.0,1.0067013502121,1.0,-0.0362984612584114,0.0,1427.49633789062,0.0,3.12244892120361,0.651005148887634,828.0,0.0,2080.86767578125,5.9316611289978,0.078567422926426,0.0,0.37359693646431,4.35027503967285,14.3280630111694,1465.00964355469,0.628175258636475,0.0,5.26935577392578,110.0,7.16660213470459,1.0,0.0,0.0,9.54988098144531,0.0,7.43842792510986,1.16830015182495,0.0,0.616966426372528,1.61710619926453,5.76847648620605,342.0,0.0,0.0134987309575081,0.0441941730678082,4.91395950317383,1.88057208061218,0.153896108269691,644.049987792969,3.40921974182129,7.0,0.0,0.101629339158535,9.72837352752686,0.219937637448311,2.65972423553467,29.1000003814697,25.640588760376,0.0,31.0,24.409818649292,17.9952964782715,10.2906999588013,2.37977266311646,40.6356010437012,6.0435619354248,0.288675129413605,4.65773344039917,0.0,37.5196762084961,0.80401074886322
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.087612047791481,0.0,0.0,-0.00135040213353932,0.0,0.0,0.0,-0.0424556247889996,0.0,4.0,0.0,0.0,0.0,39.6477241516113,1.33333337306976,0.0,0.0,0.0,0.0,0.0,31.6298027038574,0.0,,0.0,9.0,0.0,25.3519535064697,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.0,0.0,12.0,0.0,2.0,0.0,0.0,1.73205077648163,0.5,0.0,0.0,0.0,0.0745356008410454,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,5.90892601013184,0.0,0.0,4.27311706542969,0.0,2.26371026039124,0.577350258827209,4.43865299224854,0.8123619556427,0.0,0.439683973789215,0.0,0.0,0.0
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,5.09723567962646,0.0,6.0,73.2762451171875,1.06453263759613,2.99549388885498,3.85636234283447,-0.493002206087112,2.63664174079895,1.0,10.0,0.0223001558333635,0.0,19.93359375,11.0,-0.32501631975174,0.0,1965.36279296875,7.60183238983154,1.0,1.73660910129547,0.0,0.461525768041611,0.0,2475.98120117188,0.0,2.92590022087097,1.16478872299194,1722.0,1.82378327846527,3886.94018554688,27.5482120513916,0.196418553590775,7.74337148666382,0.499485075473785,5.77586221694946,19.5766220092773,4083.47192382812,1.02427113056183,0.0,11.3392820358276,162.0,17.2503566741943,1.0,0.0,0.0,12.3626461029053,0.25,11.7608594894409,1.93993198871613,2.1991720199585,0.794399976730347,2.96090459823608,11.1883230209351,504.0,2.0,0.0,0.0793816149234772,9.12932586669922,3.64025974273682,0.160224080085754,1548.07995605469,7.41669988632202,2.0,0.0,0.176180154085159,1.32454168796539,0.251238137483597,5.96488189697266,92.6800003051758,34.1957511901855,0.0,57.0,36.6492881774902,14.1603002548218,15.2690534591675,1.97248339653015,56.0842170715332,8.52770328521729,0.0,6.43791484832764,1.0,67.1833267211914,0.691060602664948
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,2.64860916137695,0.0,0.0,18.1871910095215,0.137881591916084,0.0,1.9258975982666,-0.0746477469801903,1.35407280921936,2.0,1.0,0.0402817465364933,4.0,10.5155553817749,2.0,-0.0514110624790192,0.0,782.471862792969,5.18559551239014,1.0,0.594136595726013,4.0,0.0421902388334274,0.0,892.125549316406,0.0,2.53439998626709,0.330793380737305,295.0,0.0,1160.50720214844,1.0,0.0,0.0,0.185395404696465,1.42949759960175,9.8031187057495,802.393676757812,0.165963649749756,0.0,2.47093868255615,68.0,3.28537702560425,1.0,1.0,1.0,5.51472949981689,0.0,4.74757766723633,0.674624979496002,0.0,0.26916179060936,0.988320231437683,3.92613959312439,164.0,1.0,0.0,0.0,3.11477899551392,1.13762044906616,0.0893949195742607,602.039978027344,1.60593521595001,4.0,0.200000002980232,0.0592965446412563,9.53586959838867,0.0754867568612099,1.0577198266983,45.560001373291,15.8544330596924,1.0,19.0,16.5781955718994,7.35996675491333,7.9650673866272,0.469416111707687,20.7167625427246,4.91433906555176,0.0,3.54266023635864,0.0,20.9936656951904,0.136082768440247
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.22483849525452,0.0,0.0,10.5462961196899,0.1363325715065,0.0,0.645625233650208,-0.00785464141517878,0.394091933965683,0.0,3.0,-0.0252186134457588,0.0,9.09090900421143,6.0,-0.0120617337524891,0.0,443.027709960938,3.59999990463257,0.0,0.142356008291245,0.0,-0.0661006271839142,0.0,492.999603271484,0.0,2.21453285217285,0.0305836480110884,152.0,0.0,634.695434570312,1.65096366405487,0.0,0.0,0.0680413842201233,2.12630128860474,8.43072128295898,254.359100341797,0.175366476178169,1.0,2.02068448066711,52.0,2.72215032577515,2.0,0.0,0.0,4.7717170715332,0.814325273036957,3.58154726028442,0.424495458602905,0.0,0.259686440229416,0.356338948011398,2.19468545913696,99.0,0.0,0.0,0.0,1.74405467510223,0.353600591421127,0.0240562614053488,179.050003051758,0.978095650672913,3.0,0.0,0.0339391753077507,1.65096366405487,0.0354054644703865,0.336287319660187,80.3899993896484,14.0433835983276,0.0,14.0,12.7713947296143,5.85380077362061,5.52032470703125,0.971404492855072,17.767578125,2.83907103538513,0.0,2.00022840499878,1.0,17.2107582092285,0.333333343267441
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,4.34638118743896,0.0,0.0,50.1462745666504,0.638088941574097,0.0,2.77875185012817,-0.274603754281998,1.82762670516968,3.0,3.0,0.112113937735558,0.0,22.6800003051758,14.0,-0.258172333240509,0.0,1955.6884765625,10.3469390869141,0.0,0.970848202705383,0.0,0.0262050144374371,0.0,2250.42944335938,0.0,6.49750089645386,0.53082811832428,2428.0,0.0,3080.43408203125,4.64250040054321,0.0,0.0,0.253436774015427,4.73117160797119,20.1480541229248,2529.98168945312,0.32819864153862,0.0,6.77989387512207,144.0,8.36542320251465,4.0,1.0,0.0,12.5559740066528,1.48550200462341,9.69756984710693,1.46677803993225,0.0,0.865191280841827,1.64263105392456,7.64509916305542,742.0,0.0,0.0361295826733112,0.0,5.90492820739746,1.66931140422821,0.0766792371869087,1180.09997558594,3.71394181251526,8.0,1.40566754341125,0.113272249698639,10.931378364563,0.0830052196979523,2.47297692298889,,39.4400520324707,0.0,42.0,41.0832366943359,16.0254917144775,14.6925964355469,2.51230525970459,53.6796188354492,8.73405265808105,0.20412415266037,6.49956655502319,1.0,55.6004219055176,0.580769538879395
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.09527039527893,0.0,0.0,7.83092641830444,0.0909542217850685,0.0,0.635743260383606,-0.0194039475172758,0.413724303245544,0.0,1.0,-0.00125383329577744,0.0,9.09090900421143,6.0,-0.0525638051331043,0.0,495.442016601562,4.79289960861206,0.0,0.127752721309662,0.0,0.0175156276673079,0.0,518.685913085938,0.0,3.78698229789734,0.0571946054697037,174.0,1.73832869529724,597.084777832031,0.0,0.0,0.5,0.102062076330185,0.721687853336334,8.10444831848145,317.494873046875,0.0721687823534012,0.0,0.760310351848602,48.0,0.953232765197754,0.0,2.0,1.0,4.47523307800293,0.0,2.87701010704041,0.208842352032661,0.0,0.274535596370697,0.172654092311859,2.04485034942627,120.0,0.0,0.0,0.0,1.65869188308716,0.178267031908035,0.0320750139653683,374.029998779297,0.739859580993652,5.0,1.0,0.0,6.08364343643188,0.0143443830311298,0.421097666025162,27.9599990844727,12.079963684082,1.41421353816986,10.0,12.2185316085815,3.04182171821594,6.72839212417603,0.61237245798111,14.1909141540527,3.42871761322021,0.0,2.37220549583435,0.0,11.1632966995239,0.0
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,3.44985365867615,0.0,1.0,44.1858177185059,0.730861186981201,0.0,2.38159418106079,-0.126953318715096,1.62139940261841,0.0,7.0,-0.251307457685471,0.0,16.84375,1.0,-0.146527543663979,0.0,1322.07177734375,6.48148155212402,0.0,0.926616668701172,12.0,0.230812728404999,0.0,1593.6826171875,0.0,3.16534781455994,0.529114484786987,986.0,0.0,2329.41552734375,15.1241436004639,0.0,0.0,0.168957859277725,4.74640226364136,16.0161437988281,2039.6943359375,0.533011436462402,0.0,7.5570855140686,120.0,11.1309700012207,1.0,0.0,0.0,10.0367803573608,2.4663667678833,8.61163425445557,1.31305491924286,1.41714465618134,0.687337934970856,1.70420050621033,7.13195848464966,368.0,2.0,0.0,0.0,5.547278881073,2.05662989616394,0.0618999414145947,834.070007324219,4.11344289779663,5.0,0.0,0.115376368165016,2.60102272033691,0.11434417963028,2.80223941802979,127.449996948242,27.4212837219238,0.0,40.0,26.6567363739014,15.9185342788696,11.0940160751343,1.96120929718018,41.3134727478027,6.34999465942383,0.0,4.93372344970703,5.0,48.6331558227539,0.62265956401825
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,15.3058862686157,9.0,0.0,258.300506591797,0.650667309761047,0.0,13.9175109863281,0.113576859235764,11.7746887207031,0.0,0.0,-0.149102911353111,0.0,13.4399995803833,1.0,-0.709297060966492,0.0,3548.76123046875,2.22222232818604,0.0,8.83083152770996,1.0,0.187556475400925,10.0,5266.41943359375,0.0,0.449999988079071,5.95126962661743,604.0,0.0,10314.2861328125,0.0,0.894337594509125,0.0,3.57286286354065,18.0511207580566,16.0773506164551,5272.8779296875,10.947527885437,0.0,39.6188278198242,164.0,78.5701141357422,1.0,0.0,0.0,11.5013885498047,0.0,14.3867511749268,20.1084079742432,0.0,4.87904167175293,44.4492645263672,13.2141017913818,221.0,0.0,0.72766101360321,0.941946685314178,11.3249454498291,89.2619247436523,3.82886695861816,205.110000610352,8.67335605621338,0.0,0.0,6.60338497161865,0.0,11.9094018936157,5.88321208953857,17.0699996948242,98.9020080566406,0.0,72.0,44.8494644165039,0.0,16.7471828460693,4.49102544784546,116.025581359863,9.37359142303467,0.644337594509125,12.0342350006104,0.0,273.047332763672,5.66212558746338
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%2C1H3,3.50165772438049,0.0,0.0,37.8409767150879,0.255127787590027,0.0,2.35384774208069,-0.0238393116742373,1.60738503932953,0.0,5.0,-0.134345144033432,0.0,17.8111991882324,13.0,-0.0303812120109797,0.0,1460.64099121094,7.92000007629395,1.0,0.771543741226196,0.0,0.0746041536331177,0.0,1714.18090820312,0.0,4.15879011154175,0.409838229417801,1204.0,1.4901704788208,2375.431640625,6.72347736358643,0.0,1.49918401241302,0.206930264830589,3.67789196968079,16.3969764709473,1914.26245117188,0.435882389545441,1.0,5.69190645217896,120.0,8.2508716583252,3.0,1.0,0.0,10.0904054641724,0.595275402069092,8.27890110015869,1.13458657264709,0.0,0.610982358455658,1.42490601539612,6.83906745910645,432.0,0.0,0.0,0.0,5.78041744232178,1.6287670135498,0.0726673752069473,938.059997558594,3.55745267868042,7.0,1.0,0.0827620327472687,8.92957592010498,0.118647456169128,2.48789691925049,75.5999984741211,26.4033718109131,0.577350258827209,37.0,27.2975673675537,17.8824920654297,12.3153247833252,1.59929239749908,38.4323196411133,6.96616077423096,0.0,5.13476133346558,0.0,41.7340431213379,0.423946142196655
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,3.12628388404846,1.0,1.0,17.6604595184326,0.331906646490097,0.0,1.66597950458527,-0.169066414237022,1.07921051979065,1.0,3.0,0.0174490232020617,3.0,16.0555553436279,4.0,0.010251346975565,0.0,985.068664550781,6.96320009231567,5.0,0.459984123706818,2.0,0.000887386791873723,0.0,1079.22595214844,0.0,5.26748991012573,0.250452399253845,705.0,5.74553537368774,1394.06860351562,1.68811810016632,0.0,4.08059597015381,0.0680413842201233,4.08338117599487,13.7591485977173,877.153076171875,0.184195280075073,0.0,3.41538190841675,86.0,3.67450094223022,1.0,0.0,0.0,8.04465103149414,0.5,5.83364200592041,1.70910513401031,0.333333343267441,1.37268006801605,1.47411918640137,3.32828211784363,290.0,0.0,0.176776692271233,0.0,2.62179136276245,1.23479688167572,0.0240562614053488,1294.03002929688,1.36887848377228,3.0,0.0,0.144213959574699,4.92238664627075,0.0579334497451782,0.805052697658539,46.5299987792969,20.3234062194824,0.0,24.0,19.3283672332764,8.35253810882568,11.6170816421509,2.03019595146179,27.434928894043,6.26211738586426,0.20412415266037,5.4100022315979,1.0,27.3209190368652,0.814774572849274
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2.94919228553772,0.0,0.0,29.6532897949219,0.264831691980362,0.0,2.11701822280884,-0.0788714662194252,1.51151514053345,0.0,5.0,-0.00414506532251835,0.0,12.055401802063,10.0,0.00671388627961278,0.0,1161.82775878906,4.59183692932129,0.0,0.826553225517273,0.0,-0.147704586386681,0.0,1406.08703613281,0.0,1.96000003814697,0.472833603620529,452.0,0.0,2061.103515625,10.4148330688477,0.0,0.0,0.188411757349968,3.28457951545715,11.9911994934082,1607.01538085938,0.421664476394653,0.0,5.63991785049438,94.0,9.08463096618652,2.0,0.0,0.0,7.57633304595947,0.200000002980232,6.79351997375488,1.05785858631134,0.0,0.486962258815765,1.49037802219391,5.83452558517456,224.0,0.0,0.0,0.0,5.05256223678589,1.90745329856873,0.0674590393900871,512.030029296875,3.33814358711243,7.0,0.0,0.100592233240604,6.63059282302856,0.114565081894398,2.21820974349976,60.1599998474121,18.9089260101318,0.0,31.0,19.8303699493408,17.832727432251,8.93529891967773,1.21790635585785,29.660737991333,5.26230764389038,0.0,4.00885343551636,0.0,33.9891052246094,0.425380796194077
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.66241073608398,0.0,,4.0,0.00474509876221418,0.0,0.891346037387848,-0.000931941729504615,0.562731385231018,0.0,3.0,-0.00120459171012044,0.0,7.11111116409302,3.0,-0.00050750479567796,,487.7451171875,2.72222232818604,3.0,0.186004236340523,0.0,-0.000665234925691038,,525.672973632812,0.0,1.70414197444916,0.0240562614053488,84.0,3.47938084602356,663.194458007812,1.65096366405487,0.0,4.44149208068848,0.0680413842201233,1.47827804088593,6.85337114334106,182.159240722656,0.20412415266037,,1.55802857875824,42.0,2.07593297958374,,,,3.87279200553894,0.0,2.86036610603333,0.790402293205261,0.0,0.455341815948486,0.711787641048431,1.81676292419434,67.0,0.0,0.0,0.0,1.33160018920898,0.838514804840088,0.0240562614053488,369.0,0.504473328590393,3.0,0.0,0.0833333358168602,1.65096366405487,0.0721687823534012,0.0680413842201233,0.0,9.0,0.0,10.0,9.0,5.85380077362061,6.23205089569092,0.760079681873322,12.0,3.23803377151489,0.0,2.58771324157715,,10.0,0.16666667163372
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,1.27335560321808,0.0,0.0,19.8262481689453,0.351063847541809,0.0,0.710170149803162,-0.189451888203621,0.379287779331207,0.0,0.0,0.063002422451973,3.0,13.0,0.0,-0.0110470522195101,0.0,529.622985839844,7.40816307067871,4.0,0.136762395501137,1.0,-0.148000985383987,1.0,543.305541992188,0.0,6.12244892120361,0.0630376115441322,278.0,0.685006737709045,607.516662597656,0.333333343267441,0.0,1.0,0.0,1.2831118106842,10.2675848007202,512.704895019531,0.0,0.0,1.73998725414276,52.0,2.13864016532898,1.0,2.0,1.0,4.91738939285278,0.646330416202545,3.11628842353821,0.297833114862442,0.0,0.298006236553192,0.323069870471954,2.16864395141602,144.0,1.0,0.0,0.0,1.47248339653015,0.30470472574234,0.0,420.070007324219,0.434195280075073,0.0,0.333333343267441,0.0141421351581812,1.10520946979523,0.0,0.227670907974243,85.4899978637695,24.1161251068115,1.41421353816986,14.0,16.1941165924072,2.24957680702209,7.97688007354736,0.810617208480835,19.3010482788086,4.23143148422241,0.0,2.76144790649414,2.0,19.9023017883301,0.117851130664349
InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,4.49941635131836,1.0,1.0,42.7558479309082,0.488663256168365,0.0,3.52325654029846,-0.118472687900066,2.6401481628418,0.0,8.0,-0.262093782424927,2.0,15.5232000350952,9.0,0.176053449511528,0.0,1566.45446777344,5.25,1.0,1.69437479972839,1.0,0.121241338551044,0.0,1968.73278808594,0.0,2.25921511650085,1.11082172393799,912.0,0.0,3110.509765625,12.7888317108154,0.0680413842201233,0.0,0.410886287689209,5.791907787323,15.645899772644,2634.70703125,1.04570031166077,0.0,9.40066242218018,130.0,14.7481441497803,0.0,0.0,0.0,10.5139799118042,1.60495579242706,9.47815322875977,2.13801145553589,1.12116694450378,1.08019459247589,3.3087306022644,7.93161392211914,364.0,1.0,0.0645497217774391,0.0510310381650925,6.97484397888184,4.35941314697266,0.20584724843502,1059.06005859375,5.46465110778809,4.0,0.0,0.216936945915222,4.299147605896,0.373236387968063,4.23166036605835,110.379997253418,26.6468143463135,0.0,44.0,27.3246440887451,18.8937854766846,11.4452810287476,2.37328267097473,44.6492881774902,6.85290288925171,0.144337564706802,5.89342260360718,5.0,52.0792541503906,0.767676472663879
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0293095912784338,0.0,0.0,-0.0118375355377793,0.0,0.0,0.0,-0.00281726010143757,1.0,3.0,0.0,0.0,0.0,111.527198791504,2.0,2.0,0.0,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,4.0,1.0,31.3256549835205,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,7.65267562866211,0.0,3.67106771469116,0.0,6.65267562866211,2.09583687782288,0.0,1.38873016834259,0.0,0.0,0.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,1.79579615592957,0.0,2.0,24.0400447845459,0.459387540817261,0.333333343267441,1.07923436164856,-0.305740475654602,0.688663840293884,0.0,2.0,0.128591746091843,0.0,15.0588235855103,6.0,-0.0389895476400852,0.0,776.541748046875,7.43801641464233,2.0,0.304850846529007,1.0,-0.0879008546471596,0.0,854.248291015625,0.0,5.01760005950928,0.15500682592392,546.0,2.27924919128418,1086.45166015625,2.52506470680237,0.0,3.67871379852295,0.0833333358168602,2.31178212165833,12.8364992141724,920.039855957031,0.117851130664349,0.0,2.93033885955811,78.0,3.75760746002197,2.0,1.0,1.0,7.03268384933472,0.25,5.130539894104,0.560572743415833,0.977846026420593,0.490821182727814,0.598572313785553,3.62277698516846,234.0,1.0,0.0,0.0,2.73376631736755,0.641880691051483,0.0277777779847383,689.059997558594,1.61946988105774,4.0,0.0,0.0305555555969477,3.96540641784668,0.0226804614067078,1.0665534734726,68.1999969482422,20.8178520202637,1.0,22.0,19.9062843322754,5.91147565841675,9.91417217254639,1.21298611164093,26.7597885131836,5.08764410018921,0.0,3.58656692504883,0.0,27.036413192749,0.25
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.594819009304047,0.0,1.0,0.0,0.147537589073181,0.0,0.340206921100616,-0.0772636160254478,0.0,1.0,0.0,0.0034948168322444,2.0,3.20000004768372,1.0,0.0,0.0,156.441818237305,1.44000005722046,1.0,0.0,1.0,0.0,0.0,156.167953491211,0.0,0.639999985694885,0.0,15.0,0.0,155.737380981445,0.0,0.176776692271233,0.0,0.0,0.0,3.5355339050293,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,1.25,0.0,0.0,0.0,0.0,0.883883476257324,20.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,101.01000213623,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,13.1400003433228,5.77446889877319,0.0,0.0,5.66418409347534,0.0,2.97716236114502,0.0,5.66418409347534,1.76595902442932,0.0,1.03125095367432,0.0,0.0,0.0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,3.96054220199585,0.0,2.0,36.2536315917969,0.780692458152771,0.5,2.92418360710144,-0.361610144376755,2.10946846008301,2.0,4.0,0.0200838837772608,2.0,13.9591836929321,6.0,-0.372177600860596,0.0,1178.34790039062,5.41311120986938,2.0,1.3489054441452,0.0,0.454792648553848,0.0,1431.09228515625,0.0,2.38016533851624,0.784079134464264,629.0,1.4938952922821,2114.08203125,8.85754203796387,0.117851130664349,1.56385934352875,0.267583131790161,3.77826809883118,13.568549156189,1778.82543945312,0.465643167495728,0.0,6.12174844741821,104.0,8.81991004943848,2.0,0.0,0.0,8.4211950302124,0.94494080543518,7.42805814743042,1.52322900295258,0.889682471752167,0.631383061408997,2.21436309814453,6.33482837677002,256.0,1.0,0.0,0.0294627826660872,5.03627824783325,2.82544016838074,0.0843168050050735,747.059997558594,3.9440438747406,2.0,0.0,0.134253546595573,2.85294985771179,0.150603219866753,2.76206827163696,76.0699996948242,23.2323341369629,0.0,33.0,23.8232002258301,13.104603767395,10.5109281539917,1.43403172492981,35.8704147338867,6.40174627304077,0.0,5.02127742767334,1.0,37.649845123291,0.500147879123688
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,2.52325201034546,0.0,0.0,16.2432613372803,0.208152368664742,0.0,1.60636961460114,-0.0563267841935158,1.03550899028778,1.0,1.0,-0.0625165328383446,2.0,12.4567470550537,6.0,-0.0144907310605049,0.0,899.238098144531,6.07438039779663,1.0,0.420228838920593,3.0,0.0242915917187929,0.0,1001.50677490234,0.0,3.76923084259033,0.175596728920937,485.0,0.0,1271.64916992188,2.18224716186523,0.0,0.0,0.170103460550308,1.79343962669373,11.3804693222046,779.963806152344,0.256364077329636,0.0,2.44252419471741,78.0,2.95225691795349,0.0,2.0,0.0,6.73697376251221,0.0,5.2795991897583,0.627356469631195,0.0,0.36455824971199,0.695948123931885,4.08253812789917,261.0,2.0,0.0,0.0,3.06923675537109,0.71141517162323,0.0737416818737984,784.049987792969,1.78118598461151,5.0,1.31037068367004,0.0304290316998959,6.93297576904297,0.0778678804636002,0.973315417766571,,17.7999401092529,0.0,20.0,18.3570995330811,7.89757919311523,8.92744255065918,0.89516818523407,24.3818283081055,5.30963277816772,0.0,3.80571627616882,0.0,22.7141990661621,0.117851130664349
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.956023514270782,0.0,0.0,0.0,0.155081227421761,0.0,0.597213566303253,-0.111370421946049,0.150000005960464,0.0,0.0,0.0383092723786831,2.0,4.16666650772095,0.0,-0.00447946460917592,0.0,306.804779052734,1.63265311717987,2.0,0.0,0.0,0.0,0.0,315.960357666016,0.0,0.979591846466064,0.0,26.0,0.0,352.726928710938,0.0,0.144337564706802,0.0,0.144337564706802,0.40824830532074,4.40577745437622,0.0,0.0,0.0,0.433012694120407,26.0,0.0,0.0,1.0,0.0,2.38962864875793,0.0,1.64384686946869,0.212132036685944,0.0,0.150000005960464,0.224999994039536,1.12993609905243,29.0,0.0,0.0,0.0559016987681389,0.288675129413605,0.0,0.0750000029802322,114.029998779297,0.0,0.0,0.5,0.0,1.0,0.0,0.0,63.189998626709,12.847728729248,0.0,2.0,8.33452606201172,1.0,4.20306777954102,0.288675129413605,11.9192867279053,2.31420826911926,0.0,1.55571103096008,0.0,5.33957052230835,0.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.871079981327057,0.0,0.0,10.8779554367065,0.243824675679207,0.0,0.405874669551849,-0.13923205435276,0.170729443430901,0.0,0.0,0.0976844355463982,3.0,10.0,0.0,-0.111065544188023,0.0,320.495330810547,5.76000022888184,2.0,0.046399001032114,1.0,0.0899481326341629,0.0,324.013061523438,0.0,4.48000001907349,0.0,134.0,0.0,347.727752685547,0.0,0.0,0.0,0.0,1.08925569057465,7.98312759399414,209.1337890625,0.0,0.0,1.17258894443512,38.0,0.735702276229858,1.0,1.0,1.0,3.55457329750061,0.57235711812973,2.39565467834473,0.203561648726463,0.0,0.120710678398609,0.164600849151611,1.47517478466034,85.0,0.0,0.0,0.0,0.642228543758392,0.0990471839904785,0.0,234.059997558594,0.380039840936661,0.0,0.0,0.0158113874495029,2.38110160827637,0.0,0.0,96.9800033569336,13.4033708572388,1.0,10.0,11.0761938095093,1.04004192352295,5.31842279434204,0.5,12.8510341644287,2.71224331855774,0.0,1.60555863380432,2.0,12.7403774261475,0.16666667163372
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,2.38946056365967,0.0,0.0,35.1359329223633,0.148995578289032,0.0,0.888375282287598,-0.0612578578293324,0.321428567171097,2.0,0.0,-6.364424189087e-05,0.0,10.0,1.0,0.000172497937455773,0.0,802.017272949219,4.0,1.0,0.0,0.0,-0.0604181848466396,5.0,843.957580566406,0.0,3.11111116409302,0.0,121.0,0.0,1001.26330566406,3.96540641784668,0.0,2.14913988113403,0.0,2.42848968505859,8.309401512146,520.7177734375,0.0,0.0,2.26581168174744,42.0,2.60712242126465,0.0,0.0,0.0,4.20626735687256,0.0,2.93247842788696,2.02906656265259,0.0,0.9095938205719,1.75142049789429,1.2142448425293,70.0,0.0,0.0,0.0,0.444444447755814,2.07920145988464,0.0,54.0499992370605,0.0,0.0,0.0,0.413815498352051,0.0,0.0,0.0,0.0,48.5637664794922,0.0,12.0,18.7586860656738,0.0,8.66946697235107,1.05156683921814,39.1359329223633,4.08473348617554,0.0,3.73655438423157,0.0,43.0394058227539,0.496011286973953
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.19616663455963,0.0,,13.9017562866211,0.141830280423164,0.0,0.686696887016296,0.00111918337643147,0.404188603162766,0.0,3.0,-0.0298900306224823,0.0,9.09090900421143,6.0,-0.0702929496765137,,444.764465332031,3.59999990463257,0.0,0.114351935684681,0.0,-0.0121892811730504,,495.660827636719,0.0,2.21453285217285,0.0311635658144951,148.0,0.0,639.095947265625,1.65096366405487,0.0,0.0,0.0680413842201233,1.85140001773834,8.43072128295898,293.870300292969,0.175366476178169,,2.5294976234436,52.0,3.35758996009827,,,,4.80337953567505,0.94494080543518,3.37654876708984,0.398336470127106,0.0,0.262592285871506,0.402203172445297,2.50549149513245,89.0,0.0,0.0,0.0,1.89818668365479,0.395843178033829,0.0240562614053488,179.050003051758,0.653482377529144,3.0,0.0,0.0274249538779259,1.65096366405487,0.0354054644703865,0.307529658079147,80.3899993896484,14.0433835983276,0.0,14.0,12.7713947296143,5.85380077362061,5.52032470703125,0.993793487548828,17.767578125,2.83907103538513,0.0,2.00526142120361,,17.2107582092285,0.232307806611061
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.267195850610733,0.0,0.0,1.55346596240997,0.152077585458755,0.0,0.0182574186474085,-0.0806895345449448,0.0,0.0,0.0,0.0653918832540512,0.0,6.0,0.0,-0.091814711689949,0.0,115.448028564453,3.20000004768372,0.0,0.0,0.0,0.0310735702514648,0.0,106.515022277832,0.0,3.0,0.0,31.0,0.5,98.634864807129,0.0,0.0,0.0,0.0,0.577350258827209,4.99156379699707,9.7847318649292,0.0,0.0,0.288675129413605,20.0,0.0,1.0,1.0,1.0,1.92166829109192,0.0,1.39384686946869,0.085546188056469,0.0,0.100000001490116,0.0182574186474085,0.288675129413605,29.0,0.0,0.0,0.0,0.0,0.0,0.0,34.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.4599990844727,7.85443305969238,1.0,4.0,6.41200971603394,0.0,3.24988913536072,0.288675129413605,6.24582433700562,1.27700138092041,0.0,0.705256462097168,0.0,5.19035720825195,0.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.20000004768372,0.0,0.0,2.0,0.18100044131279,0.0,0.200000002980232,-0.158222705125809,0.0,0.0,0.0,0.127835690975189,0.0,7.0,0.0,-0.0897039845585823,0.0,367.093475341797,3.06122446060181,0.0,0.0,0.0,0.0295907892286777,0.0,355.403137207031,0.0,2.66666674613953,0.0,46.0,0.0,376.565032958984,0.0,0.0,1.5,0.0,1.27614235877991,5.86180734634399,67.3225250244141,0.0,0.0,0.70710676908493,26.0,0.235702261328697,0.0,1.0,1.0,2.62954902648926,0.0,1.78202176094055,0.802492260932922,0.0,0.357770889997482,0.368328154087067,0.471404522657394,36.0,0.0,0.0,0.0,0.0,0.134164080023766,0.0,214.029998779297,0.0,0.0,0.0,0.134164080023766,0.0,0.0,0.0,54.4000015258789,13.847728729248,0.5,6.0,8.50071144104004,0.0,5.73606777191162,0.569035589694977,11.5869159698486,2.45967483520508,0.0,1.81803393363953,0.0,11.5079116821289,0.235702261328697
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,4.31183767318726,0.0,0.0,38.3542404174805,0.36421200633049,0.0,3.07579255104065,-0.177051872014999,2.05729293823242,2.0,2.0,-0.0160994585603476,3.0,16.84375,7.0,0.042565830051899,0.0,1619.43774414062,7.71349859237671,3.0,1.29907333850861,1.0,-0.0482301823794842,0.0,1928.32922363281,0.0,3.92561984062195,0.790381729602814,1059.0,0.0,2709.48608398438,6.07259321212769,0.117851130664349,0.0,0.274971663951874,3.23417472839355,15.5267333984375,2369.89916992188,0.528555750846863,1.0,4.8136682510376,114.0,6.75077867507935,2.0,1.0,0.0,9.41941261291504,0.481411129236221,7.83605909347534,1.47375512123108,0.0,0.671913862228394,1.90825271606445,6.46786022186279,397.0,1.0,0.0,0.102062076330185,5.29105520248413,2.14883351325989,0.150389090180397,1059.07995605469,3.94917178153992,4.0,1.19055080413818,0.114354111254215,7.03273344039917,0.188246607780457,2.80592155456543,130.710006713867,31.89111328125,0.536342144012451,33.0,29.9418907165527,13.9972095489502,12.338547706604,1.30274939537048,43.9430236816406,7.52362155914307,0.0,5.74812269210815,1.0,45.7177848815918,0.386082768440247
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.61653876304626,0.0,3.0,26.721622467041,0.550389409065247,1.5,1.3947879076004,-0.579319775104523,0.883842825889587,0.0,0.0,0.583196222782135,9.0,17.0,0.0,-0.310027956962585,0.0,580.131408691406,11.1111106872559,6.0,0.607617795467377,6.0,-0.000262431451119483,0.0,571.311096191406,0.0,9.67901229858398,0.286433756351471,616.0,5.55088710784912,599.830810546875,0.0,0.0,0.0,0.0,1.43566012382507,12.9852809906006,609.612976074219,0.0,0.0,2.03033018112183,68.0,1.88832521438599,1.0,0.0,0.0,6.1819806098938,0.0,4.15165042877197,0.290619105100632,1.5,0.182665541768074,0.3820461332798,2.78033018112183,236.0,0.0,0.0186432246118784,0.0,1.81066012382507,0.367020457983017,0.0,1577.05004882812,1.46783006191254,0.0,0.0,0.0,8.99300861358643,0.0,0.640165030956268,54.5699996948242,25.7482891082764,0.0,18.0,26.7372817993164,0.0,11.6681098937988,0.926776707172394,28.3796081542969,7.08333921432495,0.176776692271233,4.42542695999146,0.0,26.721622467041,0.0
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,3.52734279632568,0.0,0.0,27.4951095581055,0.128704473376274,0.0,2.29762434959412,-0.0674428567290306,1.53420889377594,1.0,3.0,0.0217650923877954,0.0,16.84375,13.0,-0.0160179641097784,0.0,1429.38427734375,8.203125,0.0,0.822062134742737,0.0,-0.00240870774723589,0.0,1648.47119140625,0.0,4.30839014053345,0.47557857632637,1191.0,1.79623365402222,2209.90161132812,3.10267162322998,0.0,0.846259415149689,0.234708055853844,2.90295052528381,15.3635969161987,1672.56787109375,0.358413755893707,0.0,4.27843523025513,112.0,5.36507081985474,1.0,1.0,1.0,9.14306259155273,0.0,8.00900554656982,1.04592084884644,0.0,0.490812480449677,1.24157202243805,6.25913381576538,483.0,0.0,0.0,0.0,5.05553340911865,1.27607667446136,0.0741894543170929,1059.0400390625,3.29430818557739,10.0,0.090909093618393,0.0760234966874123,17.3592090606689,0.0870464593172073,2.38086462020874,45.560001373291,23.8544330596924,0.63245552778244,33.0,25.5781955718994,19.2660350799561,12.1780920028687,1.07590913772583,33.7167625427246,6.96660995483398,0.0,4.94745016098022,0.0,34.8274803161621,0.253933906555176
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.454568654298782,1.0,0.0,0.0,0.338495314121246,0.0,0.0,-0.147717878222466,0.0,0.0,0.0,-0.0974597111344337,1.0,6.0,0.0,0.0759299248456955,0.0,100.388793945312,1.63265311717987,2.0,0.0,0.0,0.0,1.0,92.6189575195312,0.0,5.33333349227905,0.0,28.0,0.0,97.860595703125,0.0,0.0,0.0,0.0,1.06066012382507,5.207106590271,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,2.91421365737915,0.0,1.06066012382507,0.171810805797577,0.0,0.178520336747169,0.0216461252421141,0.0,24.0,0.0,0.0190900880843401,0.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.2188854217529,0.0,3.0,8.69709300994873,0.0,3.47489356994629,1.56066012382507,15.2032251358032,1.72228384017944,0.353553384542465,1.01606941223145,0.0,14.0070428848267,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.967012107372284,0.0,,6.49455308914185,0.0571355521678925,0.0,0.549710214138031,0.000768145197071135,0.312413334846497,0.0,1.0,-0.0163359250873327,0.0,7.11111116409302,6.0,-0.0120759401470423,,326.585784912109,3.23966932296753,0.0,0.0692608058452606,0.0,-0.000895114382728934,,350.343994140625,0.0,2.0,0.0234242789447308,88.0,0.0,409.316162109375,0.0,0.0,0.0,0.102062076330185,1.04044008255005,6.69023466110229,126.101943969727,0.0589255653321743,,1.05473780632019,40.0,1.04044008255005,,,,3.6421070098877,0.5,2.59263896942139,0.189957499504089,0.0,0.111803397536278,0.16965363919735,1.80083346366882,69.0,0.0,0.0,0.0,1.25044357776642,0.12663833796978,0.0320750139653683,124.029998779297,0.451184451580048,5.0,0.0,0.0124225998297334,6.08364343643188,0.0143443830311298,0.235702261328697,34.1399993896484,10.9089260101318,0.0,9.0,10.2731170654297,3.04182171821594,4.65046167373657,0.5,12.7710237503052,2.49943876266479,0.0,1.59265899658203,,10.660737991333,0.16666667163372
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,2.13538026809692,1.0,0.0,20.4314842224121,0.264421671628952,0.0,1.3311356306076,-0.0804924666881561,0.871973037719727,0.0,3.0,-0.0697846859693527,1.0,14.0625,5.0,0.0604919455945492,0.0,876.05859375,5.55765581130981,4.0,0.422810584306717,1.0,-0.0736322179436684,0.0,968.876831054688,0.0,5.26446294784546,0.192486673593521,468.0,2.21336388587952,1268.1484375,2.94168281555176,0.0,2.14474034309387,0.0680413842201233,2.393634557724,12.3449354171753,902.403442382812,0.175366476178169,0.0,3.18009090423584,78.0,4.27657032012939,0.0,0.0,0.0,7.75414896011353,0.646330416202545,4.36939191818237,1.03775370121002,0.0,1.58658337593079,1.07863473892212,3.37021446228027,204.0,1.0,0.25,0.0,2.63435459136963,1.0631959438324,0.0240562614053488,985.039978027344,1.40165019035339,3.0,0.0,0.0304290316998959,2.24957680702209,0.0354054644703865,0.699635088443756,72.7200012207031,18.6833953857422,0.0,19.0,17.3286457061768,8.81719398498535,9.8581485748291,2.54037928581238,25.6572933197021,5.23794031143188,0.353553384542465,4.92944240570068,3.0,21.7122039794922,0.117851130664349
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,1.91718125343323,0.0,0.0,7.13110399246216,0.191486939787865,0.0,1.20842349529266,-0.0655553415417671,0.425992429256439,0.0,0.0,0.017064917832613,1.0,7.11111116409302,0.0,-0.0702171847224236,1.0,458.732238769531,2.72222232818604,2.0,0.109920993447304,0.0,-0.0103435898199677,0.0,511.059204101562,0.0,1.70414197444916,0.0,87.0,0.0,636.030700683594,0.5,0.117851130664349,0.0,0.185892507433891,1.38960480690002,6.85337114334106,165.736129760742,0.20412415266037,1.0,1.48102939128876,42.0,1.5398815870285,2.0,0.0,0.0,3.92232084274292,0.5,2.67818427085876,0.685956180095673,0.0,0.419733047485352,0.674776256084442,1.85662066936493,68.0,1.0,0.0,0.125,1.12507581710815,0.380187124013901,0.118401698768139,124.059997558594,0.464615613222122,0.0,0.0,0.0372678004205227,0.0,0.0735943987965584,0.0,,17.7566547393799,0.333333343267441,8.0,14.1112432479858,1.41421353816986,5.27291202545166,0.788675129413605,22.1411895751953,3.20462822914124,0.0,2.7559826374054,0.0,14.6355266571045,0.16666667163372
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.10294711589813,0.0,1.0,4.21764993667603,0.246514722704887,0.0,0.635363698005676,-0.114698752760887,0.364929646253586,0.0,0.0,-0.0674794390797615,4.0,6.125,0.0,0.0658413767814636,0.0,262.876770019531,3.11111116409302,4.0,0.0643950551748276,0.0,-0.0525126047432423,0.0,277.3349609375,0.0,1.79999995231628,0.0166666675359011,64.0,0.0,311.561798095703,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,63.7756233215332,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.182246178388596,0.200000002980232,0.100000001490116,0.16547004878521,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.105219885706902,0.0456435456871986,200.039993286133,0.348461717367172,0.0,0.0,0.0,3.30192732810974,0.020412415266037,0.144337564706802,41.9000015258789,10.2689142227173,1.0,7.0,9.91000843048096,0.0,4.53935098648071,0.20412415266037,10.8823909759521,2.59238004684448,0.0,1.64768517017365,0.0,8.55002021789551,0.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.6015739440918,0.0,,4.33209180831909,0.145050957798958,0.0,1.12212014198303,-0.0684775412082672,0.609799146652222,0.0,2.0,-0.00928083527833223,2.0,5.76000022888184,5.0,0.00477154599502683,,446.05419921875,2.31952667236328,1.0,0.268060028553009,1.0,0.000461352872662246,,506.601531982422,0.0,0.996539771556854,0.133440062403679,79.0,0.0,660.2373046875,1.0,0.117851130664349,0.0,0.25,0.942809045314789,6.10444784164429,172.57861328125,0.294627815485001,,1.5,46.0,1.41421353816986,,,,3.73552012443542,0.0,3.21632647514343,0.383061289787292,0.0,0.160987630486488,0.517322719097137,2.68676519393921,70.0,0.0,0.0,0.0510310381650925,1.77903914451599,0.391456961631775,0.0867033451795578,252.009994506836,0.93685632944107,4.0,0.0,0.0240562614053488,6.86171770095825,0.0820131227374077,0.560395419597626,40.4599990844727,9.77446937561035,0.0,9.0,10.6641836166382,6.6689920425415,5.13186311721802,0.333333343267441,13.9962759017944,3.17370295524597,0.0,2.20618438720703,,9.66418361663818,0.0833333358168602
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.07891142368317,0.0,0.0,7.99655437469482,0.058386106044054,0.0,0.709680795669556,-0.0322722084820271,0.305256456136703,0.0,0.0,0.0289655271917582,4.0,9.0,0.0,-0.021219402551651,0.0,332.353576660156,6.125,4.0,0.111803397536278,2.0,-0.00431462144479156,,321.807281494141,0.0,4.5,0.0,102.0,3.18108296394348,320.166931152344,0.0,0.0,0.0,0.0,0.492799282073975,7.11288404464722,211.265029907227,0.0,0.0,0.679412364959717,32.0,0.492799282073975,1.0,1.0,1.0,2.85162401199341,0.0,1.9711971282959,0.182246178388596,0.0,0.100000001490116,0.249156385660172,1.3690824508667,70.0,0.0,0.0,0.0,0.696923434734344,0.157735019922256,0.0,412.029998779297,0.144337564706802,0.0,0.0,0.0,2.94168281555176,0.0,0.0,32.6699981689453,10.4944448471069,1.0,8.0,9.24582481384277,0.0,6.13110256195068,0.20412415266037,9.21820735931396,3.42924332618713,0.0,2.03531265258789,0.0,9.32892513275146,0.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,3.31372451782227,0.0,0.0,20.3323707580566,0.166427701711655,0.0,2.0595850944519,-0.112346433103085,1.34905076026917,0.0,4.0,0.0193568989634514,1.0,15.3900003433228,10.0,0.0122478641569614,0.0,1239.6875,7.13580226898193,0.0,0.846605122089386,1.0,0.00971546303480864,0.0,1389.14331054688,0.100000001490116,4.5,0.462066680192947,816.0,6.56572437286377,1820.95654296875,1.53261888027191,0.0,3.11060929298401,0.16666667163372,2.89393281936646,13.8280630111694,1298.74731445312,0.214076176285744,0.0,3.25243210792542,94.0,3.60032296180725,0.0,0.0,2.0,8.28534698486328,0.0,6.33510780334473,1.37668943405151,0.0,0.831987082958221,1.26497995853424,4.65260648727417,364.0,0.0,0.0,0.0,3.58629703521729,1.19495368003845,0.0555555559694767,1422.02001953125,2.48700189590454,8.0,0.0,0.149071201682091,11.8767204284668,0.0641289129853249,1.60180592536926,6.48000001907349,19.7199764251709,0.0,26.0,20.9971122741699,14.3116302490234,12.2203359603882,1.40824830532074,27.6647415161133,6.58590936660767,0.0,5.29852533340454,0.0,26.6647415161133,0.333333343267441
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,2.93905353546143,0.0,0.0,18.685188293457,0.15338571369648,0.0,2.23302531242371,-0.0453727915883064,1.33949875831604,1.0,0.0,0.0108600566163659,4.0,10.5155553817749,2.0,-0.0507097020745277,0.0,790.654052734375,4.67999982833862,2.0,0.728470623493195,3.0,0.0264736991375685,0.0,916.618713378906,0.25,2.34319519996643,0.415613025426865,295.0,0.0,1229.02124023438,1.0,0.117851130664349,0.0,0.234708055853844,1.77866232395172,9.96625518798828,809.783386230469,0.359116762876511,0.0,2.972580909729,70.0,3.55309414863586,2.0,1.0,1.0,5.79494333267212,0.142857149243355,4.82470417022705,0.826600134372711,0.0,0.387012928724289,1.24492335319519,4.06289482116699,163.0,1.0,0.0,0.0912870913743973,2.78025531768799,1.28403961658478,0.13458089530468,547.049987792969,1.69196915626526,0.0,0.0,0.0592965446412563,7.57547664642334,0.137203335762024,0.997730374336243,55.7299995422363,16.6289024353027,0.894427180290222,18.0,17.1316604614258,6.88320255279541,8.05585861206055,0.75809121131897,22.3809471130371,5.16977977752686,0.0,3.95738244056702,0.0,20.4916648864746,0.136082768440247
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%29,2.43306875228882,0.0,0.0,27.6612510681152,0.50411731004715,0.0,1.69454097747803,-0.326386094093323,0.873986423015594,0.0,4.0,0.0941291823983192,0.0,12.4567470550537,0.0,0.015651723369956,0.0,883.160827636719,5.55765581130981,2.0,0.527350664138794,4.0,-0.0442486554384232,0.0,1021.52349853516,0.0,3.02972650527954,0.27908980846405,473.0,0.0,1378.6884765625,2.52506470680237,0.235702261328697,0.0,0.287457466125488,2.32489705085754,11.5436058044434,950.627868652344,0.474854648113251,1.0,3.07844924926758,80.0,3.4332103729248,2.0,1.0,0.0,6.80506134033203,0.512992799282074,5.40193462371826,0.638012588024139,0.75394743680954,0.335922211408615,0.831232190132141,4.29859685897827,251.0,0.0,0.0,0.113077633082867,2.8039402961731,0.710414528846741,0.107108667492867,244.080001831055,2.17042803764343,3.0,0.5,0.0239986199885607,1.68811810016632,0.114507332444191,1.28603947162628,132.679992675781,26.3055934906006,0.338061690330505,19.0,23.2737045288086,6.43187379837036,8.54774475097656,1.03745746612549,33.297119140625,4.95305967330933,0.0,3.49143624305725,1.0,26.7674541473389,0.25
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.327326834201813,0.0,1.0,0.0,0.231503203511238,0.0,0.0,-0.183451265096664,0.0,0.0,0.0,0.0894276946783066,1.0,4.0,0.0,-0.0217280369251966,0.0,94.6600875854492,3.0,0.0,0.0,0.0,0.0,1.0,74.3696670532227,0.0,4.0,0.0,10.0,0.5,46.1764297485352,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,12.4872226715088,0.0,1.0,5.61592149734497,0.0,3.24924850463867,0.0,4.93198585510254,1.49870717525482,0.0,0.616001963615417,0.0,2.95173740386963,0.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.925825417041779,0.0,0.0,13.7676706314087,0.331898510456085,0.0,0.627686977386475,-0.0683930963277817,0.238752201199532,0.0,0.0,-0.106270141899586,2.0,11.0,2.0,0.0788701996207237,0.0,380.457885742188,5.625,4.0,0.110862195491791,0.0,-0.101844497025013,0.0,388.2646484375,0.0,6.40000009536743,0.0,172.0,1.41421353816986,439.376892089844,0.25,0.0,1.78885436058044,0.0,0.9112309217453,8.85337162017822,324.009460449219,0.0,0.0,1.44181478023529,44.0,1.50505578517914,3.0,1.0,1.0,4.533371925354,0.56462162733078,2.18682599067688,0.269924283027649,0.0,0.38867512345314,0.355671763420105,1.76289176940918,92.0,0.0,0.0,0.0,1.05156683921814,0.237942516803741,0.0,290.049987792969,0.38490018248558,0.0,0.0,0.0,0.5,0.0,0.0,66.8099975585938,14.0433835983276,1.0,10.0,11.910008430481,2.30940103530884,6.53338575363159,1.0206207036972,14.5465745925903,3.13038468360901,0.0,2.30835723876953,0.0,12.4358568191528,0.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.560031235218048,0.0,0.0,0.0,0.332954734563828,0.0,0.0,-0.10978115350008,0.0,1.0,0.0,-0.157440677285194,0.0,6.0,0.0,0.100744463503361,0.0,210.162460327148,2.22222232818604,1.0,0.0,0.0,0.0,2.0,200.022796630859,0.0,3.0,0.0,29.0,0.0,194.496383666992,1.0,0.0,0.0,0.0,1.33333337306976,5.154700756073,0.0,0.0,0.0,0.0,22.0,0.0,1.0,0.0,0.0,2.48803377151489,0.5,1.33333337306976,0.437030732631683,0.0,0.423858374357224,0.0,0.0,24.0,1.0,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.067763090133667,0.0,0.0,0.0,37.2999992370605,22.9744453430176,0.0,4.0,9.56765842437744,0.0,4.200599193573,0.666666686534882,19.0548820495605,2.0257134437561,0.0,1.73519885540009,1.0,15.7279424667358,0.333333343267441
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.9756555557251,0.0,2.0,10.9962759017944,0.301699161529541,0.5,1.38513076305389,-0.233780384063721,0.811331570148468,0.0,3.0,0.0791313424706459,3.0,8.59171581268311,5.0,0.00869257375597954,0.0,613.731811523438,3.80622839927673,1.0,0.448507010936737,2.0,-0.00417374027892947,0.0,692.272216796875,0.0,1.85950410366058,0.258580714464188,197.0,1.86186528205872,906.129028320312,1.65096366405487,0.117851130664349,0.669432938098907,0.234708055853844,1.32770919799805,8.38890552520752,485.552154541016,0.310301214456558,0.0,2.12406396865845,60.0,2.34669089317322,0.0,0.0,0.0,4.91881608963013,0.0,4.09520864486694,0.473270982503891,0.0,0.235702261328697,0.643812596797943,3.47019290924072,140.0,0.0,0.0,0.0294627826660872,2.41545534133911,0.595945954322815,0.0580769516527653,493.019989013672,1.60457706451416,3.0,0.0,0.0138888889923692,5.57554531097412,0.0647992268204689,1.09054040908813,18.4599990844727,13.5489377975464,0.0,14.0,14.3283681869507,8.83114051818848,7.16986751556396,0.537457466125488,19.1028366088867,4.28429269790649,0.0,2.93761372566223,0.0,15.3283681869507,0.0833333358168602
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.2537579536438,0.0,1.0,8.19063568115234,0.186346635222435,0.0,0.752830326557159,-0.0911379382014275,0.381072014570236,0.0,3.0,-0.0213753432035446,0.0,8.10000038146973,6.0,0.0269944109022617,0.0,481.896209716797,3.40828394889832,0.0,0.162390694022179,0.0,-0.0351531729102135,0.0,524.850402832031,0.0,1.99111115932465,0.0253119710832834,116.0,0.825481832027435,662.774597167969,1.65096366405487,0.0,0.965489387512207,0.0680413842201233,1.40924251079559,7.56047773361206,267.417816162109,0.184195280075073,0.0,1.94750583171844,46.0,2.06838130950928,0.0,0.0,0.0,4.06383609771729,0.0,3.13352584838867,0.388455599546432,0.0,0.23848395049572,0.43373367190361,2.33458280563354,84.0,0.0,0.0,0.0,1.39430165290833,0.356309950351715,0.0240562614053488,310.029998779297,0.830066502094269,3.0,0.0,0.0196418557316065,1.65096366405487,0.0375987067818642,0.144337564706802,61.2700004577637,11.4944448471069,0.0,12.0,10.9965543746948,5.85380077362061,5.79499959945679,0.6910440325737,14.3289251327515,2.92775654792786,0.0,2.00138759613037,0.0,13.8823909759521,0.117851130664349
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,3.19262623786926,0.0,0.0,24.1393203735352,0.0922558382153511,0.0,2.00318169593811,-0.0219810679554939,1.32037937641144,0.0,6.0,-0.0463068820536137,1.0,13.4320983886719,10.0,0.0321035832166672,0.0,1203.39184570312,5.76000022888184,0.0,0.750921726226807,1.0,-0.00403363490477204,2.0,1366.18395996094,0.0,3.48444437980652,0.380648612976074,552.0,0.0,1817.27648925781,4.50854015350342,0.0,0.0,0.136082768440247,2.9750542640686,12.4138488769531,1161.79333496094,0.368390560150146,0.0,3.38035488128662,86.0,4.61595249176025,0.0,0.0,0.0,7.5029935836792,0.0,6.08022594451904,1.29484522342682,0.0,0.729695737361908,1.36088800430298,4.21766519546509,274.0,0.0,0.0,0.0,3.41826200485229,1.53873026371002,0.0481125228106976,628.039978027344,2.09337735176086,6.0,0.0,0.109108947217464,7.25204372406006,0.116352938115597,1.29687428474426,52.0400009155273,33.1454849243164,0.0,24.0,22.2358455657959,15.8385400772095,10.593695640564,1.35105729103088,33.4716911315918,5.89441823959351,0.0,4.70290756225586,0.0,37.3562355041504,0.333333343267441
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.06651949882507,0.0,0.0,10.4906749725342,0.157817542552948,0.0,0.493277877569199,-0.112798593938351,0.25351893901825,0.0,0.0,0.0917155742645264,3.0,10.0,0.0,-0.083014041185379,0.0,352.085113525391,5.76000022888184,2.0,0.103751324117184,2.0,0.0257974360138178,0.0,351.712280273438,0.0,4.48000001907349,0.0,134.0,1.65096366405487,373.659515380859,0.0,0.0,0.200000002980232,0.0,1.08925569057465,7.98312759399414,234.012908935547,0.0,0.0,1.17258894443512,38.0,0.735702276229858,1.0,1.0,1.0,3.55457329750061,0.25,2.39565467834473,0.203561648726463,0.0,0.120710678398609,0.164600849151611,1.47517478466034,85.0,0.0,0.0,0.0,0.642228543758392,0.118591137230396,0.0,310.049987792969,0.380039840936661,0.0,0.0,0.0158113874495029,2.38110160827637,0.0,0.0,76.75,12.6289024353027,1.0,10.0,10.744101524353,1.04004192352295,5.87120962142944,0.5,12.5189418792725,3.10312223434448,0.0,1.88195192813873,1.0,12.4082860946655,0.16666667163372
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.4769674539566,0.0,1.0,6.8303689956665,0.16592912375927,0.0,0.775159418582916,-0.0918105766177177,0.479032725095749,0.0,3.0,0.00808273255825043,0.0,8.10000038146973,5.0,0.00743920495733619,0.0,493.006164550781,3.40828394889832,1.0,0.183215394616127,0.0,-0.039257850497961,0.0,535.625183105469,0.0,1.99111115932465,0.0505410879850388,117.0,1.94416129589081,676.755126953125,1.65096366405487,0.0,2.40685200691223,0.0680413842201233,1.5738000869751,7.56047773361206,251.54670715332,0.184195280075073,0.0,1.63432478904724,46.0,2.11185693740845,0.0,0.0,0.0,4.04189395904541,0.0,3.28412985801697,0.559739589691162,0.0,0.295712292194366,0.490197271108627,2.02984499931335,88.0,0.0,0.0,0.0,1.56730246543884,0.502622425556183,0.0240562614053488,351.019989013672,0.786590874195099,3.0,0.0,0.0481125228106976,1.65096366405487,0.0477660782635212,0.232307806611061,35.25,11.1344566345215,0.0,12.0,10.8303689956665,5.85380077362061,6.21764945983887,0.675528645515442,13.9965543746948,3.1390814781189,0.0,2.22251844406128,0.0,13.1627397537231,0.16666667163372
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.20563387870789,1.0,2.0,20.6121978759766,0.446959018707275,0.333333343267441,1.26981544494629,-0.230215713381767,0.832979381084442,1.0,2.0,-0.0790661796927452,1.0,14.0625,6.0,0.168839812278748,0.0,855.650634765625,6.07438039779663,4.0,0.288463473320007,0.0,-0.107814475893974,1.0,941.813537597656,0.0,4.42361116409302,0.19760462641716,468.0,3.27931785583496,1228.58508300781,0.793700516223907,0.0,2.30619406700134,0.0833333358168602,3.12545800209045,12.1817979812622,891.785461425781,0.142258897423744,0.0,3.51371598243713,76.0,4.50476217269897,1.0,0.0,0.0,7.00832557678223,0.0,5.00595092773438,1.03552746772766,0.81649661064148,0.956938564777374,1.05181860923767,3.30219078063965,236.0,0.0,0.102062076330185,0.0,2.51620221138,1.09878897666931,0.0277777779847383,721.039978027344,1.13288927078247,4.0,0.0,0.0756873562932014,3.30917620658875,0.0428372696042061,0.835861206054688,35.5299987792969,26.0361614227295,0.0,21.0,19.6121978759766,6.24414920806885,10.3751459121704,1.74740028381348,29.334680557251,5.45059251785278,0.20412415266037,4.22319841384888,0.0,28.7770557403564,0.492799282073975
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,2.15503239631653,0.0,0.0,12.3289251327515,0.0583857148885727,0.0,1.28208804130554,-0.0322742648422718,0.697569608688354,0.0,0.0,0.0289573762565851,8.0,13.0,0.0,-0.0211942940950394,0.0,570.298889160156,10.0833330154419,4.0,0.466643810272217,6.0,-0.00434269802644849,0.0,562.29638671875,0.0,8.33333301544189,0.231685176491737,314.0,3.94930672645569,567.144653320312,0.0,0.0,0.0,0.0,0.492799282073975,9.94131088256836,474.413299560547,0.0,0.0,0.594861328601837,48.0,0.492799282073975,1.0,1.0,1.0,4.26583766937256,0.0,3.009202003479,0.182246178388596,0.0,0.100000001490116,0.207735031843185,1.91861128807068,174.0,0.0,0.0,0.0,1.18972265720367,0.182246178388596,0.0,1000.03002929688,0.82887876033783,0.0,0.0,0.0,9.65811824798584,0.0,0.450523793697357,32.6699981689453,14.4944448471069,1.0,12.0,13.2458248138428,0.0,8.95952987670898,0.20412415266037,13.218207359314,5.42924308776855,0.0,3.44952630996704,0.0,13.3289251327515,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.3642612695694,0.0,0.0,6.64409589767456,0.0609119385480881,0.0,0.679777145385742,-0.0117154391482472,0.447884202003479,0.0,3.0,-0.0168144591152668,0.0,7.11111116409302,6.0,-0.00374627718701959,0.0,498.368713378906,2.72222232818604,0.0,0.123998917639256,0.0,-0.010968217626214,1.0,541.586669921875,0.0,1.70414197444916,0.0157485194504261,84.0,0.0,677.832336425781,1.65096366405487,0.0,0.0,0.0680413842201233,1.47827804088593,6.85337114334106,178.294006347656,0.20412415266037,0.0,1.55802857875824,42.0,2.07593297958374,0.0,0.0,0.0,3.87279200553894,0.0,2.86036610603333,0.571411728858948,0.0,0.343221783638,0.458181768655777,1.81676292419434,67.0,0.0,0.0,0.0,1.33160018920898,0.517970085144043,0.0240562614053488,184.029998779297,0.504473328590393,3.0,0.0,0.0545544736087322,1.65096366405487,0.0550550147891045,0.0680413842201233,52.0400009155273,17.4327297210693,0.0,10.0,11.2841081619263,5.85380077362061,5.5206446647644,0.760079681873322,16.5682163238525,2.88233089447021,0.0,2.18815040588379,0.0,17.0104885101318,0.16666667163372
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.13091611862183,0.0,0.0,4.99627590179443,0.122534051537514,0.0,0.633467674255371,-0.0269777867943048,0.377514511346817,0.0,3.0,-0.0638048350811005,0.0,7.11111116409302,5.0,0.0323517434298992,0.0,392.791473388672,2.72222232818604,1.0,0.109779573976994,0.0,0.00304809585213661,0.0,425.86669921875,0.0,1.70414197444916,0.00481125246733427,84.0,1.31037068367004,532.6435546875,1.65096366405487,0.0,1.31037068367004,0.0680413842201233,1.47827804088593,6.85337114334106,141.229187011719,0.20412415266037,0.0,1.55802857875824,42.0,2.07593297958374,0.0,0.0,0.0,3.87279200553894,0.333333343267441,2.86036610603333,0.381371676921844,0.0,0.295766115188599,0.356103539466858,1.81676292419434,67.0,0.0,0.0,0.0,1.33160018920898,0.367550253868103,0.0240562614053488,217.020004272461,0.504473328590393,3.0,0.0,0.0166666675359011,1.65096366405487,0.0455728359520435,0.0680413842201233,40.4599990844727,10.5489377975464,0.0,10.0,9.66418361663818,5.85380077362061,5.12647819519043,0.760079681873322,13.3283681869507,2.68524742126465,0.0,1.99216866493225,2.0,12.1028366088867,0.16666667163372
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,1.05409252643585,0.0,2.0,1.0,0.465965896844864,0.5,0.263523131608963,-0.445845037698746,0.0,0.0,0.0,0.371464520692825,0.0,6.0,0.0,-0.193221598863602,0.0,59.896915435791,3.20000004768372,0.0,0.0,0.0,0.0346191860735416,0.0,51.3635177612305,0.0,3.0,0.0,31.0,0.0,46.7160263061523,0.0,0.0,0.0,0.0,0.577350258827209,4.99156379699707,11.3944225311279,0.0,0.0,0.288675129413605,20.0,0.0,1.0,0.0,0.0,1.92166829109192,0.0,1.39384686946869,0.215165734291077,1.0,0.107582867145538,0.107582867145538,0.288675129413605,29.0,0.0,0.0,0.0,0.0,0.0,0.0,91.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.5299987792969,13.9738206863403,0.0,4.0,12.9699382781982,0.0,4.80588388442993,0.288675129413605,10.481086730957,2.75298833847046,0.0,2.08156394958496,0.0,5.32836771011353,0.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.90826559066772,0.0,0.0,20.5232849121094,0.212785378098488,0.0,1.91006326675415,-0.186243087053299,1.25660073757172,2.0,4.0,0.120791390538216,0.0,12.055401802063,7.0,-0.0433683693408966,0.0,1137.26000976562,4.93827152252197,0.0,0.641829133033752,0.0,0.0065618297085166,0.0,1344.49487304688,0.0,2.29072308540344,0.386049062013626,504.0,1.2141900062561,1904.68029785156,4.20685720443726,0.078567422926426,1.67081260681152,0.438349395990372,2.91859745979309,11.8280630111694,1277.12622070312,0.597037613391876,0.0,4.43170309066772,92.0,6.00079965591431,0.0,0.0,1.0,7.46725940704346,0.0,6.65260791778564,1.01941025257111,0.0,0.454823195934296,1.24023616313934,5.38661098480225,260.0,0.0,0.0,0.0279508493840694,4.36996603012085,1.33216655254364,0.121272623538971,689.039978027344,2.74220037460327,7.0,0.5,0.102437242865562,8.56995296478271,0.122438780963421,2.03851056098938,,18.4399528503418,0.81649661064148,26.0,20.3294811248779,11.1945810317993,9.4358787536621,1.06423509120941,29.2708778381348,5.40294170379639,0.0,3.99037456512451,0.0,28.0218410491943,0.366024911403656
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.813432455062866,0.0,0.0,8.71592712402344,0.15898697078228,0.0,0.429899424314499,-0.0607579573988914,0.14720219373703,1.0,0.0,-0.0140302442014217,3.0,9.0,1.0,0.0263093709945679,0.0,305.950317382812,6.125,3.0,0.0288675129413605,0.0,-0.0614690110087395,0.0,299.064056396484,0.0,4.5,0.0,102.0,1.59054148197174,298.774353027344,0.0,0.0,0.0,0.0,0.492799282073975,7.11288404464722,187.0068359375,0.0,0.0,0.679412364959717,32.0,0.492799282073975,1.0,1.0,1.0,2.85162401199341,0.200000002980232,1.9711971282959,0.169270530343056,0.0,0.100000001490116,0.165710180997849,1.3690824508667,70.0,0.0,0.0,0.0,0.696923434734344,0.0767015442252159,0.0,252.039993286133,0.144337564706802,0.0,0.0,0.0,2.94168281555176,0.0,0.0,52.9000015258789,11.2689142227173,1.0,8.0,9.5779161453247,0.0,5.15566635131836,0.20412415266037,9.5502986907959,2.64775395393372,0.0,1.5065621137619,1.0,9.71620559692383,0.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.333333343267441,0.0,1.0,0.0,0.174877882003784,0.0,0.0,-0.0811988413333893,0.0,0.0,0.0,-0.00624010059982538,1.0,2.25,0.0,0.0,0.0,86.3492736816406,0.479999989271164,2.0,0.0,1.0,0.0,0.0,88.6049194335938,0.0,0.444444447755814,0.0,8.0,0.5,39.8453102111816,0.0,0.0,1.0,0.0,0.0,2.99156379699707,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,1.68252193927765,0.0,0.577350258827209,0.0,0.0,0.16666667163372,0.0,0.0,13.0,1.0,0.0,0.0,0.0,0.0,0.0,88.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,4.77446889877319,0.0,0.0,4.66418409347534,1.0,2.69270539283752,0.288675129413605,2.33209204673767,1.50997591018677,0.0,1.1439505815506,0.0,0.0,0.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,1.17957162857056,0.0,0.0,11.6841993331909,0.468659460544586,0.0,0.571741819381714,-0.0817853286862373,0.271625280380249,0.0,0.0,-0.267679393291473,2.0,12.0,1.0,0.0928576365113258,0.0,409.241455078125,6.50887584686279,4.0,0.15661033987999,1.0,0.0839372277259827,0.0,417.469879150391,0.0,6.25,0.060089573264122,237.0,0.70710676908493,459.213470458984,1.10520946979523,0.0,0.965489387512207,0.0,1.49578189849854,9.56047821044922,297.049468994141,0.0,0.0,1.29337978363037,48.0,0.990630388259888,2.0,1.0,0.0,4.68756675720215,1.25230741500854,3.05629539489746,0.323325574398041,0.0,0.31641349196434,0.209671139717102,1.53496146202087,135.0,2.0,0.0,0.0,0.740630388259888,0.136489242315292,0.0,397.059997558594,0.571272253990173,0.0,0.25,0.0210818517953157,0.5,0.0,0.280420333147049,98.9899978637695,15.8178520202637,0.0,12.0,13.0482978820801,2.94168281555176,6.72705125808716,0.879652798175812,16.0445728302002,3.46353673934937,0.0,2.4192852973938,2.0,16.3720760345459,0.16666667163372
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,2.16785454750061,0.0,0.0,15.0482978820801,0.221764966845512,0.0,1.29403209686279,-0.105050474405289,0.763243794441223,2.0,1.0,0.0438708811998367,3.0,13.0666666030884,2.0,-0.0698045045137405,0.0,704.692260742188,7.30246925354004,1.0,0.390224277973175,3.0,0.0187144260853529,0.0,756.7998046875,0.0,5.03999996185303,0.211878970265388,434.0,1.38399720191956,897.245544433594,1.0,0.0,0.365148365497589,0.102062076330185,1.513019323349,11.0960121154785,616.867553710938,0.0589255653321743,0.0,1.67341959476471,66.0,1.74270904064178,1.0,1.0,1.0,5.81969785690308,0.142857149243355,4.50788068771362,0.537357211112976,0.0,0.328933507204056,0.529394805431366,2.93131685256958,231.0,1.0,0.0,0.0,2.04615592956543,0.471258908510208,0.0248451996594667,690.049987792969,1.13496792316437,4.0,0.125,0.0304290316998959,7.29830408096313,0.0143443830311298,0.731604814529419,65.7900009155273,17.6289024353027,0.755928933620453,17.0,16.9102878570557,6.55071020126343,8.70517444610596,0.6910440325737,20.0485763549805,4.86155271530151,0.0,3.4072904586792,1.0,19.3252010345459,0.117851130664349
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.628162145614624,0.0,0.0,4.66002702713013,0.276294201612473,0.0,0.33919283747673,-0.232659354805946,0.162909939885139,2.0,2.0,0.204133242368698,0.0,6.125,1.0,-0.158524662256241,0.0,256.152801513672,2.51999998092651,0.0,0.0372678004205227,0.0,0.0489036701619625,0.0,272.081604003906,0.0,1.79999995231628,0.0,61.0,0.0,321.343566894531,0.5,0.0,0.0,0.0833333358168602,0.741581618785858,5.98312759399414,70.2988433837891,0.16666667163372,0.0,1.09341299533844,36.0,1.02022004127502,0.0,0.0,0.0,3.37694931030273,0.25,2.19858479499817,0.110381416976452,0.0,0.102456383407116,0.108120687305927,1.73736357688904,54.0,0.0,0.0,0.0,0.971404492855072,0.0786290466785431,0.0166666675359011,88.0400009155273,0.451184451580048,2.0,0.5,0.0,1.0,0.01490711979568,0.0,66.2399978637695,10.2689142227173,0.0,7.0,9.32892513275146,2.14913988113403,3.94355487823486,0.577350258827209,12.6848487854004,1.99824130535126,0.0,1.21483957767487,2.0,8.66073799133301,0.0
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,2.12078309059143,0.0,0.0,19.5431289672852,0.448953568935394,0.0,1.37161183357239,-0.234938621520996,0.666770100593567,2.0,2.0,-0.0896420702338219,1.0,13.4320983886719,3.0,0.213913664221764,0.0,770.659240722656,5.76000022888184,2.0,0.272777885198593,1.0,-0.0499969944357872,0.0,879.804382324219,0.16666667163372,3.48444437980652,0.140730574727058,580.0,0.822267234325409,1178.69421386719,1.55034387111664,0.214076176285744,1.15470051765442,0.411866188049316,2.72668361663818,12.4138488769531,707.06787109375,0.523541152477264,1.0,3.53570580482483,86.0,3.72042369842529,2.0,2.0,1.0,7.57446479797363,0.550321221351624,5.75431346893311,0.635553658008575,0.793700516223907,0.456020027399063,0.745633065700531,4.50595331192017,280.0,1.0,0.0,0.0748455226421356,2.8917977809906,0.56187242269516,0.112196035683155,512.080017089844,1.75651609897614,2.0,0.333333343267441,0.0229262411594391,2.10257887840271,0.0852115377783775,1.01843369007111,107.150001525879,21.5378284454346,1.33748066425323,20.0,21.4603080749512,5.89347696304321,8.97732067108154,1.39516818523407,30.784797668457,4.88540649414062,0.0,3.5379114151001,1.0,25.3413372039795,0.284517794847488
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%2C1H3,3.62700366973877,0.0,1.0,28.3983058929443,0.291793048381805,0.0,2.43783378601074,-0.149667173624039,1.68254327774048,0.0,2.0,-0.101993225514889,4.0,17.3553714752197,11.0,0.203186631202698,0.0,1308.46594238281,9.90397834777832,5.0,0.754867374897003,1.0,-0.0878813937306404,1.0,1435.625,0.0,6.328125,0.424824833869934,1046.0,2.95595955848694,1773.15185546875,0.793700516223907,0.0,1.19055080413818,0.20412415266037,1.83813297748566,14.9160032272339,1542.24584960938,0.144337564706802,0.0,2.53463435173035,98.0,3.28742074966431,0.0,0.0,1.0,8.34716320037842,0.0,6.58003330230713,1.02442514896393,0.0,0.497566133737564,1.22328150272369,5.06657266616821,406.0,1.0,0.0,0.0,4.03001117706299,1.46049082279205,0.0641500279307365,1516.03002929688,2.12191319465637,10.0,0.0,0.0912870913743973,19.996166229248,0.0357750318944454,1.40283596515656,12.4700002670288,29.8472099304199,0.0,26.0,25.1144771575928,11.8647785186768,13.1686353683472,0.810617208480835,30.6127548217773,7.84575653076172,0.0,5.4960994720459,0.0,30.3243846893311,0.117851130664349
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.79332733154297,0.0,0.0,10.9971113204956,0.0671116709709167,0.0,1.10479164123535,0.000355407071765512,0.694594323635101,0.0,2.0,-0.0415356457233429,0.0,10.5155553817749,12.0,-0.00281815812923014,0.0,724.2197265625,5.77777767181396,0.0,0.21729202568531,0.0,0.00767384842038155,0.0,789.3232421875,0.0,3.59183669090271,0.114548899233341,343.0,0.0,946.122192382812,0.333333343267441,0.0,0.0,0.20412415266037,0.866025388240814,9.63998222351074,535.936096191406,0.144337564706802,0.0,1.18728744983673,66.0,1.33742988109589,0.0,2.0,0.0,5.58542203903198,0.0,4.43265295028687,0.238799259066582,0.0,0.149071201682091,0.259384572505951,3.42303419113159,212.0,0.0,0.0,0.0,2.70790815353394,0.236179545521736,0.0641500279307365,443.019989013672,1.28445708751678,10.0,1.0,0.0,12.7378730773926,0.0286887660622597,0.870790839195251,24.7199993133545,14.7199764251709,0.0,15.0,15.6923589706421,7.16293048858643,7.66792964935303,0.40824830532074,18.9971122741699,4.46858072280884,0.0,2.871098279953,0.0,16.3294811248779,0.0
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,4.94773864746094,0.0,0.0,62.8463554382324,0.174161672592163,0.0,2.74230694770813,-0.0236948952078819,1.6879974603653,0.0,8.0,-0.0874064490199089,0.0,14.4099721908569,10.0,0.019843515008688,0.0,1673.72607421875,5.55102062225342,0.0,1.07222962379456,0.0,0.0243219211697578,6.0,1970.56506347656,0.0,2.65927982330322,0.588896930217743,569.0,0.0,2789.22241210938,11.2405834197998,0.0,0.0,0.111111111938953,4.41393709182739,13.447229385376,2137.94921875,0.397483348846436,0.0,6.14398670196533,94.0,8.66603755950928,0.0,0.0,0.0,7.87344455718994,0.0,7.26514530181885,2.91528964042664,0.0,1.03861105442047,3.50480699539185,4.9864706993103,256.0,0.0,0.0,0.0,3.66940259933472,4.28313064575195,0.0416666679084301,223.059997558594,2.53572559356689,4.0,0.0,0.448956191539764,2.40685200691223,0.162570014595985,1.55219924449921,0.0,64.2765197753906,0.0,32.0,30.7104244232178,12.0374526977539,13.1127614974976,1.51337039470673,51.4208488464355,6.97304725646973,0.0,5.77207946777344,0.0,90.1753387451172,0.707078158855438
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.701189160346985,0.0,0.0,5.90347480773926,0.0981695801019669,0.0,0.377964466810226,-0.0503204874694347,0.214285716414452,0.0,0.0,-3.27980269503314e-05,2.0,6.0,2.0,0.0264205373823643,0.0,264.469085693359,5.0,2.0,0.0,0.0,-0.0490519925951958,2.0,232.870346069336,0.0,5.33333349227905,0.0,35.0,0.0,181.012573242188,0.0,0.0,0.0,0.0,0.0,4.8284273147583,76.0479736328125,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,1.70710682868958,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,38.0,0.0,0.0,0.0,0.25,0.0,0.0,91.0199966430664,0.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,21.4255065917969,0.0,3.0,8.90347480773926,0.0,4.83670091629028,0.0,7.90347480773926,2.7533974647522,0.0,1.39722466468811,0.0,6.90347480773926,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,3.9448356628418,0.0,0.0,24.7170867919922,0.133231282234192,0.0,3.04431939125061,-0.0559592358767986,2.26565742492676,1.0,2.0,0.00576782831922174,0.0,11.1111106872559,5.0,-0.0591857060790062,0.0,1230.45788574219,4.03292179107666,2.0,1.29986035823822,2.0,0.0498686246573925,0.0,1498.69592285156,0.0,1.67521369457245,0.719668924808502,380.0,1.53652906417847,2247.361328125,10.8793230056763,0.078567422926426,5.373779296875,0.33052721619606,3.29127097129822,11.2840929031372,1634.92407226562,0.722711324691772,0.0,5.60223436355591,90.0,8.64026355743408,0.0,0.0,0.0,7.23468542098999,0.0,6.5051121711731,1.81319415569305,0.0,0.753454327583313,2.75430274009705,5.64928913116455,193.0,4.0,0.0,0.0416666679084301,4.66413497924805,3.79187703132629,0.151780605316162,985.030029296875,3.25181150436401,4.0,0.25,0.217503532767296,3.96540641784668,0.310428500175476,2.19213104248047,,17.079963684082,0.0,28.0,18.8309268951416,8.77423095703125,9.61880207061768,1.21379792690277,28.6894702911377,5.88675117492676,0.0,4.91851806640625,0.0,29.8280372619629,0.451980829238892
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.75,0.0,0.0,8.15992832183838,0.224194183945656,0.0,0.46875,-0.219010308384895,0.1875,0.0,0.0,0.25616443157196,0.0,7.11111116409302,0.0,-0.228743344545364,0.0,408.964691162109,2.72222232818604,0.0,0.0703125,0.0,0.0794921293854713,0.0,444.217102050781,0.0,2.0,0.0,84.0,0.0,554.723510742188,1.5,0.0,0.0,0.0680413842201233,1.0,6.85337114334106,196.642059326172,0.20412415266037,0.0,1.99578189849854,42.0,1.74740028381348,0.0,0.0,0.0,4.02262210845947,0.0,2.41421365737915,0.1875,0.0,0.1875,0.234375,2.34933519363403,63.0,0.0,0.0,0.0,0.98559856414795,0.1640625,0.015625,153.059997558594,0.696923434734344,0.0,1.5,0.0,0.0,0.0234375,0.0,107.639999389648,11.1599283218384,0.0,9.0,10.4956674575806,0.0,4.5,0.866025388240814,15.2398920059204,2.25,0.0,1.5,0.0,10.4956674575806,0.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0164902284741402,0.0,0.0,-0.00670298840850592,0.0,2.0,0.0,-0.00154212629422545,0.0,3.0,0.0,0.0,0.0,114.287864685059,2.0,0.0,0.0,0.0,0.0,0.0,79.9560928344727,0.0,0.0,0.0,4.0,1.0,32.428466796875,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,7.65267562866211,0.0,3.24841809272766,0.0,6.65267562866211,1.5421416759491,0.0,0.801783740520477,0.0,0.0,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,2.0,0.0,-0.00265132472850382,0.0,3.0,0.0,0.0,0.0,81.0053176879883,2.0,0.0,0.0,0.0,0.0,1.0,56.6020469665527,0.0,0.0,0.0,4.0,1.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,3.95173740386963,0.0,2.41835045814514,0.0,2.95173740386963,1.06290197372437,0.0,0.462910056114197,0.0,0.0,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.666666686534882,0.0,,0.0,0.0,0.0,0.38490018248558,0.0,0.222222223877907,0.0,0.0,0.0,0.0,4.16666650772095,6.0,0.0,,233.878387451172,2.22222232818604,0.0,0.0,0.0,0.0,,233.878387451172,0.0,1.33333337306976,0.0,27.0,0.0,233.878387451172,0.0,0.0,0.0,0.125,0.0,4.24264049530029,0.0,0.0,,0.0,24.0,0.0,,,,2.12132024765015,0.0,1.5,0.0,0.0,0.0,0.0,1.06066012382507,36.0,0.0,0.0,0.0,0.75,0.0,0.0370370373129845,114.0,0.0,6.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,6.0,0.0,3.0,6.0,0.0,3.46410155296326,0.0,6.0,2.0,0.0,1.15470051765442,,3.0,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,1.11669290065765,1.0,1.0,0.0,0.272739320993423,0.0,0.347600698471069,-0.153966680169106,0.0589255653321743,1.0,0.0,0.0748017728328705,1.0,5.14285707473755,0.0,-0.0572047531604767,0.0,239.955505371094,1.23966944217682,3.0,0.0,0.0,0.0,0.0,266.517852783203,0.0,0.666666686534882,0.0,40.0,1.0,297.67236328125,0.0,0.433012694120407,1.0,0.433012694120407,2.42532134056091,5.49156379699707,0.0,0.144337564706802,0.0,1.35882472991943,36.0,0.288675129413605,1.0,0.0,0.0,3.42830395698547,0.0,2.55574822425842,0.923733294010162,0.5,0.998773455619812,0.478695034980774,0.866025388240814,35.0,0.0,0.176776692271233,0.173800349235535,0.288675129413605,0.0589255653321743,0.131094351410866,183.020004272461,0.0,0.0,0.0,0.100592233240604,0.0,0.0294627826660872,0.0,26.2999992370605,8.54893779754639,0.0,5.0,7.99627590179443,0.5,4.52360343933105,1.2546010017395,10.4386529922485,2.30047678947449,0.20412415266037,2.46001601219177,0.0,6.66045999526978,0.492799282073975
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.948556900024414,0.0,0.0,11.6014852523804,0.240894138813019,0.0,0.585876286029816,-0.0702354088425636,0.239434629678726,0.0,0.0,-0.0694987028837204,3.0,10.0,0.0,0.0811028182506561,0.0,336.996612548828,5.76000022888184,4.0,0.0590822473168373,1.0,-0.0802550092339516,,339.507019042969,0.0,5.53086423873901,0.0,134.0,0.877205312252045,363.764099121094,0.0,0.0,1.0,0.0,0.702015101909637,7.98312759399414,248.818557739258,0.0,0.0,1.05889523029327,38.0,1.03240871429443,1.0,1.0,1.0,3.69249796867371,0.56462162733078,2.0790114402771,0.250920206308365,0.0,0.28257417678833,0.302690118551254,1.56355690956116,81.0,1.0,0.0,0.0,0.891010880470276,0.205912604928017,0.0,351.049987792969,0.235702261328697,0.0,0.0,0.0,1.65096366405487,0.0,0.0,73.129997253418,13.0433835983276,1.0,9.0,10.910008430481,1.31037068367004,5.89577341079712,0.61237245798111,12.2144832611084,3.07505488395691,0.0,2.06690835952759,2.0,11.2696714401245,0.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,4.58276700973511,1.0,2.0,53.0325355529785,0.557066082954407,0.25,3.42604804039001,-0.210522040724754,2.55961799621582,0.0,7.0,-0.0990970209240913,0.0,17.4156379699707,3.0,-0.232138082385063,0.0,1921.11511230469,6.3106575012207,2.0,1.5995512008667,9.0,0.530371069908142,0.0,2375.25170898438,0.0,2.82333326339722,1.04295885562897,1141.0,5.30222702026367,3673.05615234375,13.1870088577271,0.0,7.42786931991577,0.224656850099564,5.20828104019165,17.0601139068604,3681.16674804688,0.607585906982422,0.0,9.3944845199585,138.0,15.2365789413452,1.0,0.0,1.0,11.2200775146484,0.0,9.62755584716797,2.07414174079895,0.40824830532074,1.33647608757019,3.05118560791016,8.69066524505615,399.0,0.0,0.117851130664349,0.0,7.78535461425781,4.04992532730103,0.0768057405948639,1564.0400390625,5.75079965591431,5.0,0.0,0.168203353881836,5.80259275436401,0.170689880847931,4.37420654296875,38.7700004577637,26.6833953857422,0.0,48.0,29.1590156555176,17.2723503112793,14.2134103775024,2.55581068992615,45.6535682678223,7.93455600738525,0.25,6.65838050842285,0.0,52.3180313110352,0.546985328197479
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0965122357010841,0.0,0.0,-0.0441818237304688,0.0,1.0,0.0,-0.00407429318875074,0.0,4.0,0.0,0.0,0.0,79.0419998168945,1.33333337306976,1.0,0.0,0.0,0.0,0.0,64.1731872558594,0.0,,0.0,9.0,0.0,52.4556083679199,0.0,0.0,1.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0800018310547,5.13445711135864,0.0,0.0,3.49827718734741,0.0,2.44721364974976,0.577350258827209,4.0517430305481,0.973606824874878,0.0,0.585410177707672,1.0,0.0,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.0044116973877,0.0,0.0,69.986946105957,0.189304560422897,0.0,2.00220584869385,-3.46944695195361e-18,1.00110292434692,0.0,6.0,-0.0946522802114487,0.0,10.0833330154419,6.0,-0.0473261401057243,0.0,1112.02917480469,3.3950617313385,0.0,0.45367643237114,0.0,3.46944695195361e-18,6.0,1287.06384277344,0.0,1.5625,0.120535716414452,174.0,0.0,1797.39135742188,9.1254653930664,0.0,0.0,0.0370370373129845,3.64273452758789,9.46410179138184,845.620544433594,0.222222223877907,0.0,4.97606754302979,60.0,7.01965713500977,0.0,0.0,0.0,5.154700756073,0.0,4.97606754302979,2.77899146080017,0.0,0.85042005777359,3.65978360176086,2.87293410301208,102.0,0.0,0.0,0.0,1.65868926048279,4.78164720535278,0.015625,12.0600004196167,0.829344630241394,0.0,0.0,0.482142865657806,0.0,0.106302507221699,0.222222223877907,0.0,58.2765197753906,0.0,21.0,23.7104244232178,0.0,9.80336093902588,1.15470051765442,41.4208488464355,4.90168046951294,0.0,4.15168046951294,0.0,90.6973724365234,0.666666686534882
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.30749583244324,0.0,0.0,5.90347480773926,0.0509229935705662,0.0,0.681525647640228,-0.0152897946536541,0.59917026758194,0.0,2.0,-0.00233003846369684,0.0,6.125,6.0,-0.00136178592219949,0.0,452.600219726562,2.51999998092651,0.0,0.125988155603409,0.0,-0.0231314580887556,2.0,480.79052734375,0.0,1.79999995231628,0.0,62.0,0.0,564.630737304688,0.333333343267441,0.0,0.0,0.0833333358168602,0.81649661064148,5.98312759399414,101.468994140625,0.16666667163372,0.0,0.760079681873322,36.0,1.13807117938995,0.0,0.0,0.0,3.3650438785553,0.0,2.30453038215637,0.436435788869858,0.0,0.377964466810226,0.344206035137177,1.4267463684082,58.0,0.0,0.0,0.0,1.30473780632019,0.499412149190903,0.0277777779847383,88.0199966430664,0.333333343267441,4.0,0.0,0.0,3.30192732810974,0.0629940778017044,0.0,0.0,23.4255065917969,0.0,7.0,11.9034748077393,5.65685415267944,5.57718801498413,0.577350258827209,17.8069496154785,2.95526051521301,0.0,2.30930733680725,0.0,14.8069496154785,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.142857149243355,0.0,0.0,0.0,0.3345066010952,0.0,0.0,-0.111502200365067,0.0,2.0,0.0,-0.1672533005476,0.0,6.0,0.0,0.111502200365067,0.0,55.0831069946289,2.22222232818604,0.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0,3.0,0.0,29.0,0.0,53.1347694396973,1.0,0.0,0.0,0.0,1.33333337306976,5.154700756073,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,1.33333337306976,0.0539949238300323,0.0,0.0714285746216774,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.00510204071179032,0.0,0.0,0.0,0.0,12.0081768035889,0.0,4.0,7.32714033126831,0.0,2.5118579864502,0.666666686534882,11.3312282562256,1.0059289932251,0.0,0.520821630954742,0.0,10.0081768035889,0.333333343267441
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,4.46549701690674,1.0,1.0,27.9962768554688,0.283362030982971,0.0,2.9908652305603,-0.17776820063591,1.62169170379639,1.0,0.0,0.0595415756106377,4.0,22.0416660308838,6.0,-0.0149074355140328,0.0,1637.86596679688,10.87109375,7.0,1.20536088943481,3.0,-0.0144465304911137,0.0,1798.31701660156,0.0,8.79238796234131,0.37843519449234,1709.0,11.431601524353,2320.2080078125,1.97008371353149,0.0,6.3576922416687,0.0589255653321743,3.59375286102295,18.1649265289307,1857.11157226562,0.218443363904953,0.0,5.07159423828125,112.0,5.3940372467041,1.0,0.0,0.0,10.5079345703125,0.0,7.01395225524902,2.29137563705444,0.5,1.62271893024445,3.15134692192078,5.15379476547241,569.0,0.0,0.176776692271233,0.0,3.14590311050415,3.1732976436615,0.0441941730678082,2584.02001953125,2.64973950386047,0.0,0.0,0.225261896848679,10.9012756347656,0.158098042011261,1.09547412395477,26.2999992370605,25.5489387512207,0.0,31.0,24.9962768554688,12.6900701522827,16.1090259552002,2.38962864875793,33.7707443237305,8.75565433502197,0.20412415266037,7.28530263900757,0.0,31.6641845703125,0.367851138114929
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,3.50291633605957,0.0,0.0,28.6641845703125,0.112795472145081,0.0,2.50871586799622,-0.0354328788816929,1.6406888961792,0.0,4.0,-0.0208534728735685,2.0,16.3718814849854,10.0,-0.00503200432285666,0.0,1395.02160644531,7.85204076766968,2.0,0.743891835212708,2.0,-0.00484115490689874,0.0,1598.05151367188,0.0,4.25,0.425686538219452,814.0,4.84388399124146,2143.703125,5.00828838348389,0.0,3.15561699867249,0.16666667163372,2.7227041721344,14.5351696014404,2004.98266601562,0.262891709804535,0.0,4.2030177116394,98.0,5.70888519287109,0.0,0.0,0.0,8.18410968780518,0.090909093618393,6.82477712631226,1.16005635261536,0.0,0.492514550685883,1.74711382389069,5.39936637878418,340.0,0.0,0.0,0.0,4.36243915557861,2.00142669677734,0.0555555559694767,1301.02001953125,2.51379179954529,8.0,0.0,0.090175561606884,12.1977014541626,0.0526229776442051,1.64876699447632,40.4599990844727,21.5489387512207,0.0,30.0,21.6641845703125,21.1690063476562,11.9274425506592,1.18284916877747,29.3283672332764,6.96126842498779,0.0,4.75796175003052,2.0,31.3283672332764,0.191638320684433
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,1.99519336223602,0.0,1.0,46.0954704284668,0.499897450208664,0.0,1.4388974905014,-0.27748766541481,0.41897264122963,1.0,0.0,0.224535048007965,0.0,9.09090900421143,1.0,-0.34016889333725,0.0,663.4755859375,3.1640625,2.0,0.149182513356209,0.0,0.0751860663294792,3.0,754.069885253906,0.0,1.60000002384186,0.0609925277531147,142.0,0.0,1014.21484375,6.33538293838501,0.078567422926426,0.0,0.281063169240952,2.43893313407898,8.59385776519775,465.803527832031,0.462506860494614,0.0,4.13089609146118,54.0,4.53416681289673,1.0,0.0,0.0,4.8707537651062,0.25,3.67512702941895,1.25095081329346,1.0,0.690595030784607,1.79763448238373,3.11997675895691,82.0,2.0,0.0,0.0294627826660872,1.42437958717346,1.4119508266449,0.0756222903728485,86.0599975585938,0.507867813110352,0.0,0.0,0.193225711584091,0.0,0.106373578310013,0.181443691253662,46.5299987792969,36.4616661071777,0.0,15.0,18.1835803985596,0.0,7.32009077072144,1.10829901695251,34.3970108032227,3.85575366020203,0.0,3.30191802978516,1.0,34.5669479370117,0.389911323785782
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InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,2.87293410301208,0.0,0.0,16.3323707580566,0.0316393189132214,0.0,1.71052324771881,-0.0131299579516053,1.18796277046204,0.0,6.0,0.00250134104862809,0.0,12.4567470550537,8.0,-0.00530712259933352,0.0,1078.5830078125,5.10416650772095,2.0,0.627955734729767,0.0,4.7607423766749e-05,0.0,1235.54272460938,0.0,2.83111119270325,0.329027146100998,440.0,3.06523776054382,1686.6318359375,5.26933193206787,0.0,3.78969693183899,0.136082768440247,3.11453151702881,11.7067422866821,1106.58752441406,0.350732952356339,0.0,3.48781371116638,82.0,4.9586329460144,0.0,0.0,0.0,7.05539989471436,0.0,5.94414329528809,1.2087961435318,0.0,0.622008442878723,1.19862878322601,4.03467750549316,230.0,0.0,0.0,0.0,3.39886808395386,1.42745113372803,0.0481125228106976,849.02001953125,2.18593811988831,6.0,0.0,0.124002821743488,5.46963167190552,0.0999465584754944,1.32471287250519,52.0400009155273,16.7199764251709,0.0,24.0,17.3323707580566,15.0080585479736,9.61880207061768,1.27614235877991,24.6647415161133,5.30341815948486,0.0,4.14273452758789,0.0,24.9971122741699,0.416666656732559
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InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.779219269752502,0.0,0.0,5.0517430305481,0.147763907909393,0.0,0.340360075235367,-0.063737653195858,0.131200969219208,0.0,0.0,0.0357097610831261,3.0,8.0,0.0,-0.0688305199146271,0.0,237.010757446289,5.14285707473755,2.0,0.0129099441692233,1.0,0.0510735474526882,,226.8486328125,0.0,5.0,0.0,76.0,1.04004192352295,218.666793823242,0.0,0.0,0.0,0.0,0.492799282073975,6.40577745437622,101.099388122559,0.0,0.0,0.348461717367172,28.0,0.288675129413605,1.0,1.0,1.0,2.65564846992493,0.16666667163372,1.74740028381348,0.157735019922256,0.0,0.141421362757683,0.111535504460335,0.75670999288559,63.0,0.0,0.0,0.0,0.492799282073975,0.0604902915656567,0.0,233.039993286133,0.144337564706802,0.0,0.0,0.0,2.38110160827637,0.0,0.0,52.9000015258789,10.2689142227173,1.0,6.0,8.5779161453247,0.0,4.87120962142944,0.288675129413605,8.38411331176758,2.46224331855774,0.0,1.54006576538086,1.0,7.32864665985107,0.0
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,2.30001139640808,0.0,3.0,16.4278030395508,0.66655707359314,0.814325273036957,1.42065024375916,-0.601608991622925,0.755653738975525,0.0,0.0,0.486336141824722,4.0,10.0833330154419,0.0,-0.214201137423515,0.0,389.048645019531,4.296875,4.0,0.267437011003494,0.0,-0.268513828516006,0.0,427.469512939453,0.0,2.25,0.145783588290215,190.0,1.78885436058044,549.478698730469,0.0,0.0,0.0,0.102062076330185,2.53098368644714,9.02709770202637,330.342681884766,0.0510310381650925,0.0,3.33875107765198,56.0,2.81245803833008,1.0,0.0,1.0,4.69607067108154,0.0,4.20612525939941,0.899712860584259,1.10520946979523,0.345816493034363,1.14263474941254,2.62686228752136,110.0,0.0,0.0204226281493902,0.0,1.65775752067566,0.889906346797943,0.0456435456871986,544.059997558594,0.739198923110962,0.0,0.0,0.0750375315546989,3.30192732810974,0.0306339431554079,0.450523793697357,57.810001373291,21.1082782745361,0.0,17.0,22.97389793396,0.0,7.57979011535645,0.946923434734344,27.2957172393799,4.14844751358032,0.144337564706802,2.95885109901428,0.0,24.3644351959229,0.27629292011261
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,2.49326467514038,0.0,0.0,28.0518188476562,0.490651518106461,0.0,1.73439431190491,-0.26998382806778,0.934232831001282,0.0,4.0,-0.0687616541981697,0.0,13.4320983886719,0.0,0.266496360301971,0.0,940.749633789062,6.25,2.0,0.554020643234253,4.0,-0.261955767869949,0.0,1084.03588867188,0.0,3.48444437980652,0.299924612045288,578.0,0.0,1453.76782226562,2.52506470680237,0.235702261328697,0.0,0.287457466125488,2.32489705085754,12.2507123947144,1042.0419921875,0.474854648113251,1.0,3.03617382049561,84.0,3.48097133636475,2.0,1.0,0.0,7.15861511230469,0.481411129236221,5.67093706130981,0.644113481044769,0.721124768257141,0.35037836432457,0.842595636844635,4.38314771652222,292.0,0.0,0.0,0.113077633082867,3.01582217216492,0.737662374973297,0.111281804740429,304.089996337891,2.28707909584045,3.0,1.65096366405487,0.0239986199885607,1.55034387111664,0.113859154284,1.37520980834961,144.710006713867,27.6655807495117,0.458566069602966,20.0,24.6336917877197,6.06319618225098,9.04774475097656,1.03745746612549,34.6294898986816,5.20305967330933,0.0,3.64736795425415,1.0,28.6263103485107,0.25
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.42805981636047,0.0,1.0,13.4948320388794,0.281137883663177,0.0,0.93787944316864,-0.185910761356354,0.553022265434265,0.0,2.0,0.053479727357626,1.0,11.0769233703613,6.0,-0.00546349631622434,0.0,612.173522949219,5.671875,2.0,0.230938643217087,0.0,-0.0180514510720968,0.0,660.262329101562,0.0,4.15224933624268,0.132687419652939,280.0,1.50854408740997,806.160461425781,0.965489387512207,0.0,0.57235711812973,0.0833333358168602,1.07524120807648,9.6817979812622,523.081359863281,0.117851130664349,0.0,1.62162148952484,58.0,1.81219387054443,0.0,0.0,0.0,5.30497550964355,0.0,3.46798777580261,0.292522490024567,0.142857149243355,0.207276418805122,0.36137717962265,2.83077645301819,171.0,0.0,0.0,0.0,2.06282901763916,0.321113467216492,0.0277777779847383,469.040008544922,1.10268676280975,4.0,0.0,0.0,4.25141477584839,0.0252291187644005,0.840018510818481,65.3399963378906,15.2689142227173,0.0,14.0,14.4948320388794,6.74402570724487,7.37196969985962,0.81649661064148,18.7955665588379,3.99487996101379,0.0,2.43099689483643,1.0,15.4948320388794,0.0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,9.6403522491455,3.0,2.0,81.5191421508789,0.768288135528564,0.5,8.25800037384033,-0.299510478973389,6.47380352020264,0.0,0.0,-0.148866072297096,8.0,23.7283954620361,5.0,0.0683135539293289,0.0,2860.12353515625,8.29369831085205,5.0,4.84951257705688,9.0,0.0495181567966938,0.0,3650.84497070312,0.0,3.22222232818604,3.65960550308228,2570.0,6.27754020690918,6008.17041015625,10.2642030715942,0.142258897423744,5.5061936378479,0.605919063091278,9.07065677642822,22.8885402679443,6327.033203125,1.60370373725891,0.0,17.7277679443359,188.0,28.1064052581787,2.0,0.0,0.0,14.7850160598755,0.858639419078827,13.5930318832397,5.95402526855469,1.48225665092468,2.25624179840088,10.7455549240112,12.3924255371094,762.0,6.0,0.214858189225197,0.0867033451795578,10.5872917175293,15.4995212554932,0.384256362915039,4192.06005859375,8.17338466644287,0.0,0.0,1.00078225135803,10.9696893692017,0.926156997680664,6.52989435195923,,36.6468124389648,0.0,71.0,38.6567344665527,25.1329002380371,19.3804264068604,3.29683494567871,63.423755645752,12.3069734573364,0.278838753700256,11.0787210464478,2.0,78.5265960693359,1.59919655323029
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,-0.084744393825531,0.0,0.0,0.0,0.0278795715421438,0.0,4.0,0.0,0.0,0.0,284.861633300781,1.33333337306976,0.0,0.0,0.0,0.0,1.0,242.417053222656,0.0,4.15879011154175,0.0,9.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,2.5250928401947,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,16.2570877075195,0.0,5.6391658782959,0.577350258827209,83.5319900512695,2.92244052886963,0.0,4.79835081100464,0.0,0.0,0.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.01163721084595,0.0,0.0,15.6719408035278,0.0403576269745827,0.0,2.02431726455688,-0.0137823885306716,1.59137761592865,0.0,4.0,-0.00323288724757731,0.0,11.484375,12.0,-0.00263429433107376,1.0,1104.96435546875,5.36507940292358,0.0,0.807720065116882,0.0,-0.016160037368536,0.0,1239.86193847656,0.0,3.5,0.476289659738541,404.0,0.0,1581.14050292969,1.53261888027191,0.0,0.0,0.16666667163372,1.62954914569855,10.6733617782593,951.536987304688,0.284517794847488,0.0,1.96420383453369,74.0,2.76322031021118,0.0,0.0,0.0,6.48749780654907,0.0,4.93752384185791,0.897750914096832,0.0,0.600698351860046,1.01845073699951,3.60103964805603,240.0,0.0,0.0,0.0,3.21497464179993,1.23275125026703,0.0555555559694767,574.030029296875,1.65425360202789,8.0,0.0,0.0,8.69190216064453,0.100116394460201,1.06531405448914,77.3399963378906,21.847728729248,0.0,18.0,19.6719417572021,12.3619976043701,8.99824714660645,0.98559856414795,28.3438816070557,5.44482946395874,0.0,4.38706636428833,0.0,25.3438816070557,0.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.96140730381012,0.0,2.0,13.6604595184326,0.38530245423317,0.5,1.23318195343018,-0.269063860177994,0.724303960800171,1.0,3.0,0.0828628167510033,1.0,9.55102062225342,6.0,0.0217187218368053,0.0,673.000671386719,4.02216053009033,0.0,0.392604529857635,1.0,-0.0648484751582146,0.0,770.127380371094,0.0,1.91999995708466,0.21534937620163,241.0,1.41036784648895,1032.09631347656,2.94168281555176,0.117851130664349,1.09204828739166,0.234708055853844,1.98881256580353,9.25914859771729,593.815002441406,0.301472395658493,0.0,2.75419497489929,66.0,3.0659646987915,0.0,0.0,0.0,5.40972709655762,0.0,4.77893209457397,0.603998422622681,0.365148365497589,0.288611769676208,0.697288453578949,3.5890052318573,151.0,1.0,0.0,0.0294627826660872,2.52724933624268,0.635595858097076,0.0580769516527653,420.029998779297,1.75920295715332,3.0,0.0,0.0387340895831585,3.41278743743896,0.061677772551775,1.22914946079254,38.689998626709,15.3234071731567,0.0,17.0,15.6604595184326,9.72190475463867,7.06467485427856,0.735702276229858,21.7670211791992,4.01208829879761,0.0,2.79323816299438,1.0,19.3246440887451,0.201184466481209
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.566487431526184,0.0,0.0,0.0,0.0791397169232368,0.0,0.312602013349533,-0.0437007546424866,0.172132596373558,2.0,0.0,0.000813454913441092,0.0,4.16666650772095,3.0,0.00331744039431214,0.0,211.321029663086,2.22222232818604,0.0,0.0,0.0,0.0,0.0,211.235198974609,0.0,1.33333337306976,0.0,27.0,0.0,211.081634521484,0.0,0.0,0.0,0.125,0.0,4.24264049530029,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,1.5,0.0,0.0,0.0,0.0,1.06066012382507,36.0,0.0,0.0,0.0,0.75,0.0,0.0286887660622597,91.0100021362305,0.0,5.0,0.0,0.0,6.08364343643188,0.0,0.0,12.8900003433228,6.35998821258545,0.0,3.0,6.33237028121948,0.0,3.33396482467651,0.0,6.33237028121948,1.84973108768463,0.0,1.02456390857697,0.0,3.16618514060974,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.31215047836304,0.0,0.0,10.1587371826172,0.0564448907971382,0.0,0.768270313739777,-0.00296586193144321,0.382261961698532,0.0,2.0,-0.0134109333157539,0.0,8.10000038146973,5.0,-0.00380472932010889,0.0,416.365631103516,3.40828394889832,1.0,0.118254981935024,0.0,-0.00809740088880062,0.0,455.863525390625,0.0,1.99111115932465,0.0327086187899113,114.0,1.3731781244278,567.701110839844,1.0,0.0,1.41421353816986,0.0833333358168602,1.49826681613922,7.56047773361206,224.225357055664,0.131445854902267,1.0,2.17455840110779,46.0,2.13370633125305,2.0,0.0,0.0,4.16961240768433,0.5,3.03412985801697,0.463156819343567,0.0,0.246155083179474,0.491504997014999,2.33534574508667,76.0,0.0,0.0,0.0,1.34171581268311,0.390184938907623,0.0277777779847383,199.029998779297,0.565641164779663,4.0,0.0,0.0480260848999023,3.96540641784668,0.0402003787457943,0.240562617778778,34.1399993896484,11.9089260101318,0.0,12.0,11.2731170654297,4.29827976226807,5.57311105728149,0.705118358135223,14.7710237503052,2.91610550880432,0.0,2.04359650611877,0.0,13.8269233703613,0.232307806611061
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0976382568478584,0.0,0.0,-0.073228694498539,0.0,0.0,0.0,0.0244095642119646,0.0,4.0,0.0,0.0,0.0,347.385314941406,1.33333337306976,0.0,0.0,0.0,0.0,0.0,296.05615234375,0.0,,0.0,9.0,0.0,204.55891418457,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,4.37358903884888,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,133.774276733398,0.0,0.0,19.9580268859863,0.0,6.46923351287842,0.577350258827209,132.774276733398,3.40168023109436,0.0,6.68076753616333,0.0,0.0,0.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,1.5402774810791,0.0,1.0,0.0,0.27516970038414,0.0,1.02061414718628,-0.162889316678047,0.20437978208065,0.0,0.0,0.111723847687244,3.0,5.14285707473755,0.0,-0.0864193812012672,0.0,355.687530517578,1.5,2.0,0.0,1.0,0.0,0.0,378.366729736328,0.0,1.1851851940155,0.0,39.0,0.0,506.468109130859,0.0,0.125,0.0,0.25,1.20710682868958,5.3284273147583,0.0,0.125,0.0,1.45710682868958,34.0,0.5,2.0,0.0,0.0,3.37132024765015,0.5,1.95710682868958,0.403014659881592,1.0,0.365569025278091,0.446163654327393,1.33210682868958,34.0,0.0,0.0417188480496407,0.125156536698341,0.5,0.0834376960992813,0.102189891040325,127.040000915527,0.0,0.0,0.0,0.0,2.38110160827637,0.0208594240248203,0.0,,15.4511604309082,0.0,4.0,16.6710758209229,0.0,4.21317529678345,1.20710682868958,16.9913463592529,2.96380305290222,0.25,2.42603993415833,0.0,5.32836771011353,0.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,1.4178307056427,0.0,0.0,11.6604595184326,0.318831235170364,0.0,0.811644434928894,-0.13157656788826,0.520403027534485,1.0,3.0,-0.0491743870079517,0.0,11.0769233703613,7.0,0.0268169119954109,0.0,593.827270507812,5.02422142028809,0.0,0.213545233011246,0.0,0.0216596145182848,0.0,652.186828613281,0.0,3.70370364189148,0.0839137211441994,270.0,0.0,816.09326171875,2.10257887840271,0.0,0.0,0.0680413842201233,1.8026887178421,9.8449354171753,450.573394775391,0.184195280075073,0.0,1.80753147602081,60.0,2.51422595977783,1.0,0.0,0.0,5.60484266281128,1.16340255737305,3.85904479026794,0.391465961933136,0.0,0.27802911400795,0.371276557445526,2.49027848243713,157.0,0.0,0.0,0.0,2.07856464385986,0.387579053640366,0.0240562614053488,285.040008544922,1.142218708992,3.0,0.0,0.0166666675359011,4.55655384063721,0.0354054644703865,0.638022303581238,77.7600021362305,16.0978755950928,0.0,15.0,14.3283681869507,9.3907413482666,6.63664054870605,1.08377695083618,19.7670211791992,3.52366209030151,0.0,2.41972279548645,3.0,17.7670211791992,0.16666667163372
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,2.00207042694092,0.0,0.0,15.1608924865723,0.169199109077454,0.0,1.31685650348663,-0.0841917917132378,0.57724392414093,0.0,2.0,0.00404110085219145,0.0,9.09090900421143,5.0,0.00722408667206764,0.0,761.375793457031,3.1640625,1.0,0.229023486375809,0.0,-0.0117917191237211,0.0,843.058532714844,0.0,2.21453285217285,0.0912318602204323,144.0,1.3731781244278,1152.40539550781,1.0,0.0,1.41421353816986,0.0833333358168602,2.20162796974182,8.48312759399414,599.794250488281,0.125,0.0,3.56146049499512,54.0,3.7814040184021,2.0,0.0,0.0,5.23425960540771,0.5,3.22385358810425,1.03398418426514,0.0,0.629570722579956,1.31968402862549,2.60283207893372,85.0,0.0,0.0417188480496407,0.0,1.44946920871735,1.09015297889709,0.0277777779847383,290.040008544922,0.643283069133759,4.0,0.0,0.15211795270443,3.96540641784668,0.0518641658127308,0.291666656732559,68.5400009155273,19.036678314209,0.0,14.0,19.8960475921631,4.29827976226807,6.57035779953003,1.71957874298096,22.0513401031494,3.96952366828918,0.288675129413605,3.17026138305664,0.0,20.670093536377,0.436886727809906
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.03517818450928,0.0,0.0,14.1627397537231,0.073395237326622,0.0,1.29377436637878,-0.00834529846906662,0.855744063854218,0.0,3.0,-0.0181333404034376,0.0,11.484375,12.0,-0.00537424627691507,0.0,813.424011230469,5.91499996185303,0.0,0.347172290086746,0.0,-0.0232508424669504,0.0,907.79736328125,0.0,3.5,0.18889881670475,408.0,0.0,1140.24304199219,0.965489387512207,0.0,0.0,0.185395404696465,1.30585181713104,10.5102252960205,713.195434570312,0.19001992046833,0.0,1.79898548126221,72.0,2.14255714416504,1.0,1.0,0.0,6.0347375869751,0.0,4.93508815765381,0.392278760671616,0.0,0.241202265024185,0.454688489437103,3.76968121528625,240.0,0.0,0.0,0.0,3.02161502838135,0.462386935949326,0.0598527938127518,466.029998779297,1.68752896785736,9.0,0.200000002980232,0.0,11.3306121826172,0.0423489958047867,1.10703253746033,41.4599990844727,16.4944458007812,0.0,18.0,17.0520210266113,10.1704950332642,8.05161476135254,0.61237245798111,21.3292026519775,4.63823175430298,0.0,3.12918663024902,0.0,19.6612949371338,0.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,2.34876751899719,0.0,0.0,23.8999347686768,0.391011476516724,0.0,1.54638803005219,-0.272973328828812,0.87148255109787,1.0,0.0,0.100071474909782,1.0,12.0714282989502,0.0,-0.01543696410954,0.0,736.0771484375,5.18559551239014,1.0,0.347991019487381,1.0,0.019749078899622,0.0,841.888000488281,0.333333343267441,2.53439998626709,0.0968829467892647,290.0,0.877205312252045,1151.95495605469,2.38110160827637,0.096225045621395,3.22147059440613,0.207336157560349,2.49289393424988,10.7151784896851,845.218017578125,0.332864671945572,0.0,4.02668571472168,66.0,5.20361995697021,1.0,2.0,2.0,5.56690359115601,0.16666667163372,4.78266382217407,1.07209658622742,0.0,0.504850447177887,1.40965557098389,3.48384523391724,145.0,2.0,0.0,0.0527046285569668,2.33338594436646,1.46473157405853,0.102627165615559,659.070007324219,1.23774707317352,0.0,0.766309440135956,0.11761175096035,0.0,0.119389027357101,0.485082000494003,83.0800018310547,17.3488788604736,2.49804949760437,20.0,16.7412128448486,1.31037068367004,8.50612354278564,0.95430064201355,22.3222961425781,4.26829099655151,0.0,3.24603772163391,1.0,24.1250953674316,0.298720806837082
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.92857146263123,0.0,0.0,0.0,0.0663592517375946,0.0,0.0,-0.0165898129343987,0.0,0.0,0.0,-0.0331796258687973,2.0,4.0,0.0,0.0165898129343987,0.0,231.67333984375,3.0,2.0,0.0,0.0,0.0,0.0,184.801040649414,0.0,4.0,0.0,10.0,0.0,111.886520385742,0.0,0.0,0.0,0.0,0.0,3.41421365737915,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,90.5161819458008,0.0,1.0,14.3053512573242,0.0,5.34213542938232,0.0,13.3053512573242,3.27746033668518,0.0,1.96396100521088,0.0,44.2580909729004,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.70443499088287,0.0,0.0,8.71275329589844,0.149364098906517,0.0,0.371153742074966,-0.0248940158635378,0.0,0.0,0.0,-0.0746820494532585,2.0,6.0,0.0,-3.46944695195361e-18,0.0,310.086273193359,3.20000004768372,2.0,0.0,1.0,0.0248940158635378,3.0,289.183959960938,0.0,3.0,0.0,31.0,0.0,263.730133056641,0.0,0.0,0.0,0.0,0.577350258827209,4.99156379699707,32.0823135375977,0.0,0.0,0.288675129413605,20.0,0.0,0.0,0.0,0.0,1.92166829109192,0.0,1.39384686946869,0.742307484149933,0.0,0.327326834201813,0.420848786830902,0.288675129413605,29.0,1.0,0.0,0.0,0.0,0.0,0.0,70.0299987792969,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,29.1382598876953,0.0,4.0,10.8552122116089,2.0,5.39324426651001,0.288675129413605,12.8069496154785,3.07471776008606,0.0,2.14031529426575,0.0,23.3289813995361,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.41479992866516,0.0,2.0,7.66418409347534,0.332309752702713,0.333333343267441,0.802116632461548,-0.144942864775658,0.504359722137451,0.0,1.0,-0.0865999087691307,2.0,7.63888883590698,6.0,0.081031359732151,0.0,466.648834228516,3.59999990463257,2.0,0.207858890295029,1.0,-0.00725120911374688,0.0,513.386840820312,0.0,2.5,0.104887083172798,173.0,0.0,542.556518554688,0.333333343267441,0.0,0.0,0.185395404696465,0.577350258827209,7.51866149902344,295.777954101562,0.19001992046833,0.0,0.676977038383484,54.0,0.786566078662872,0.0,0.0,0.0,4.52476167678833,0.0,3.11615633964539,0.174792468547821,0.0,0.185892507433891,0.175430983304977,2.23589444160461,134.0,1.0,0.0,0.0,1.68728744983673,0.175288170576096,0.0561312772333622,374.019989013672,0.877930760383606,5.0,0.0,0.0,7.72895765304565,0.0408723466098309,0.518728733062744,21.7600002288818,12.5489377975464,0.0,10.0,13.3283681869507,5.79553556442261,6.19481182098389,0.40824830532074,13.3283681869507,3.74435687065125,0.0,2.57939863204956,0.0,11.7707452774048,0.0
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%29,1.46000862121582,0.0,0.0,17.113899230957,0.214425042271614,0.0,1.08458745479584,-0.158298835158348,0.531938850879669,1.0,3.0,0.106770150363445,2.0,9.09090900421143,2.0,-0.0777667835354805,0.0,607.968994140625,4.13265323638916,1.0,0.323128581047058,2.0,0.0244564302265644,0.0,654.817016601562,0.0,2.84444451332092,0.0703119933605194,158.0,1.5,804.480102539062,1.5,0.0,0.711378633975983,0.0680413842201233,1.04670643806458,8.26758480072021,479.592437744141,0.184195280075073,0.0,2.01430463790894,50.0,2.10376572608948,0.0,0.0,0.0,4.57215070724487,0.0,2.9730658531189,0.347735911607742,0.0,0.283186197280884,0.562226474285126,2.75758361816406,103.0,0.0,0.0,0.0,1.56730246543884,0.506179809570312,0.0144337564706802,331.040008544922,1.09929239749908,1.0,0.5,0.0,1.65096366405487,0.0360260978341103,0.260491460561752,84.8099975585938,18.6221981048584,0.0,12.0,13.666618347168,4.24583578109741,7.17484521865845,0.78147441148758,19.9710292816162,3.92686486244202,0.0,2.66748070716858,1.0,16.5023097991943,0.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.3852037191391,0.0,1.0,7.83064794540405,0.1712396889925,0.0,0.853774070739746,-0.0904800891876221,0.443124085664749,0.0,3.0,-0.0292728636413813,0.0,8.10000038146973,5.0,0.0512384288012981,0.0,493.043334960938,3.40828394889832,1.0,0.219724088907242,0.0,-0.00884069968014956,0.0,535.8583984375,0.0,1.99111115932465,0.0253119710832834,116.0,2.0800838470459,677.41455078125,1.65096366405487,0.0,2.24957680702209,0.0680413842201233,1.40924251079559,7.56047773361206,275.319580078125,0.184195280075073,0.0,1.94750583171844,46.0,2.06838130950928,0.0,0.0,0.0,4.06383609771729,0.0,3.13352584838867,0.464345902204514,0.0,0.308925569057465,0.529958724975586,2.33458280563354,84.0,0.0,0.0,0.0,1.39430165290833,0.466113746166229,0.0240562614053488,351.019989013672,0.830066502094269,3.0,0.0,0.0196418557316065,1.65096366405487,0.0477660782635212,0.144337564706802,35.25,11.1344566345215,0.0,12.0,10.8303689956665,5.85380077362061,6.21764945983887,0.6910440325737,13.9965543746948,3.1390814781189,0.0,2.24540448188782,0.0,13.5500202178955,0.117851130664349
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.989272713661194,0.0,0.0,17.6776180267334,0.153768226504326,0.0,0.549440860748291,-0.0882842466235161,0.233881875872612,0.0,0.0,0.0963400676846504,2.0,12.0,0.0,-0.135909050703049,0.0,402.640899658203,6.50887584686279,2.0,0.0528659746050835,1.0,0.073542520403862,0.0,417.653106689453,0.333333343267441,5.32544374465942,0.020412415266037,217.0,1.41421353816986,473.449920654297,0.0,0.0,0.25,0.0,1.2741539478302,9.56047821044922,357.695343017578,0.0,1.0,1.91036438941956,48.0,1.83604872226715,3.0,1.0,1.0,4.56383609771729,0.721124768257141,2.83177065849304,0.257740557193756,0.0,0.163880184292793,0.270169079303741,2.19782185554504,116.0,0.0,0.0,0.0,1.03780853748322,0.210943922400475,0.0,268.079986572266,0.396574229001999,0.0,0.333333343267441,0.0176776703447104,1.0,0.0,0.136082768440247,102.690002441406,16.123348236084,2.37841415405273,13.0,14.0451154708862,0.81649661064148,6.48059940338135,0.810617208480835,17.179573059082,3.21827077865601,0.0,1.92231166362762,0.0,16.4330615997314,0.117851130664349
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.778459012508392,0.0,0.0,9.32448959350586,0.157817736268044,0.0,0.397199749946594,-0.112797528505325,0.146726533770561,0.0,0.0,0.0917201563715935,2.0,9.0,0.0,-0.083023726940155,0.0,293.121551513672,4.83950614929199,2.0,0.0,1.0,0.0258188657462597,0.0,292.02001953125,0.0,3.55555558204651,0.0,96.0,1.41421353816986,312.041687011719,0.0,0.0,0.25,0.0,1.08925569057465,7.27602100372314,170.500854492188,0.0,0.0,1.20710682868958,34.0,0.804737865924835,1.0,1.0,1.0,3.20102000236511,0.25,2.12665247917175,0.203561648726463,0.0,0.120710678398609,0.179245501756668,1.37965285778046,63.0,0.0,0.0,0.0,0.537457466125488,0.110408402979374,0.0,217.050003051758,0.0,0.0,0.0,0.0158113874495029,1.0,0.0,0.0,76.75,11.6289024353027,1.0,9.0,9.74410152435303,0.81649661064148,5.16410255432129,0.5,11.5189418792725,2.60312223434448,0.0,1.52839851379395,1.0,11.4082860946655,0.16666667163372
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,2.66039371490479,0.0,0.0,17.8269233703613,0.227519884705544,0.0,1.7396684885025,-0.0806781351566315,1.02240478992462,1.0,1.0,-0.0755513608455658,1.0,10.5155553817749,6.0,0.0758760347962379,0.0,858.290710449219,4.24489784240723,1.0,0.450016915798187,2.0,-0.0339971259236336,0.0,996.012573242188,1.0,2.02040815353394,0.23628006875515,284.0,2.60638952255249,1381.72375488281,1.31037068367004,0.078567422926426,2.44948983192444,0.383125245571136,2.41709804534912,10.1293916702271,883.114440917969,0.494860619306564,0.0,4.08954620361328,72.0,5.36087369918823,1.0,0.0,2.0,6.024827003479,0.0,5.09948778152466,1.11554861068726,0.0,0.48712956905365,1.42955577373505,4.26877164840698,161.0,1.0,0.0,0.040824830532074,2.95054340362549,1.57147467136383,0.150803759694099,659.030029296875,1.43420565128326,5.0,0.0,0.141617596149445,6.40992593765259,0.161230936646461,0.939397633075714,23.5499992370605,15.4944448471069,0.0,20.0,16.3568210601807,6.64172744750977,8.47388362884521,0.941632390022278,23.3812255859375,4.80658578872681,0.0,3.66790556907654,0.0,22.0485763549805,0.334355771541595
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,4.89977693557739,0.0,0.0,48.7376441955566,0.514551281929016,0.0,3.43097805976868,-0.298069924116135,2.27854037284851,2.0,3.0,0.0763043835759163,4.0,20.3136005401611,4.0,-0.0740996673703194,1.0,1750.42810058594,10.222222328186,6.0,1.42005097866058,1.0,-0.0252956040203571,1.0,1975.638671875,0.0,6.68244552612305,0.865180850028992,1525.0,2.4551637172699,2582.20556640625,6.06963872909546,0.0,3.82938742637634,0.136082768440247,3.09129285812378,17.5267333984375,2231.0625,0.348461717367172,0.0,4.48162126541138,116.0,5.8220682144165,0.0,2.0,0.0,10.1321659088135,0.200000002980232,7.76786422729492,1.62367284297943,0.0,0.89188665151596,2.15419459342957,5.99651432037354,531.0,2.0,0.0,0.0,4.55765247344971,2.43075942993164,0.0535190440714359,1752.07995605469,2.96308016777039,3.0,1.59817707538605,0.104443646967411,4.02204656600952,0.141539007425308,2.03636264801025,114.540000915527,40.8293952941895,0.0,33.0,32.2849731445312,11.4985065460205,15.3626708984375,1.58041763305664,46.3916473388672,9.23006629943848,0.0,7.09303569793701,2.0,47.460319519043,0.232307806611061
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.93416380882263,0.0,0.0,24.7133178710938,0.189789593219757,0.0,1.98358881473541,-0.0334065705537796,1.33353579044342,0.0,3.0,-0.104831598699093,0.0,13.9591836929321,14.0,0.0234450977295637,0.0,1242.86437988281,6.63520431518555,0.0,0.616896688938141,0.0,0.0376148112118244,0.0,1440.42468261719,0.0,3.36596059799194,0.346557676792145,722.0,0.0,1940.42651367188,4.50879764556885,0.0,0.0,0.240950956940651,2.31900024414062,13.0791397094727,1431.74328613281,0.352613568305969,0.0,3.74314045906067,98.0,5.22519826889038,1.0,1.0,0.0,8.00826644897461,0.0,6.87450885772705,0.745965301990509,0.0,0.353662729263306,0.98060119152069,5.67401075363159,329.0,0.0,0.0,0.0,4.69510936737061,1.0947870016098,0.080686129629612,747.030029296875,2.88429403305054,9.0,1.0,0.0533698499202728,13.3375387191772,0.0878422856330872,2.0200366973877,41.4599990844727,20.4944458007812,0.0,28.0,22.024450302124,16.1034393310547,10.2063150405884,0.878658592700958,29.6612949371338,6.05005502700806,0.0,4.22307348251343,0.0,30.7133178710938,0.219821989536285
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.28197705745697,0.0,0.0,5.66418409347534,0.0800809487700462,0.0,0.731555283069611,-0.0296673346310854,0.417401641607285,0.0,1.0,-0.0110159926116467,0.0,7.11111116409302,5.0,0.000553774007130414,0.0,423.320892333984,3.23966932296753,1.0,0.129875838756561,1.0,8.55612524901517e-05,0.0,451.376800537109,0.0,2.0,0.0536005049943924,88.0,1.34123075008392,533.544982910156,1.0,0.0,1.41421353816986,0.102062076330185,1.04044008255005,6.69023466110229,192.192230224609,0.0589255653321743,0.0,1.05473780632019,40.0,1.04044008255005,0.0,0.0,0.0,3.6421070098877,0.0,2.59263896942139,0.399440497159958,0.0,0.225324496626854,0.343092858791351,1.80083346366882,69.0,1.0,0.0,0.0,1.25044357776642,0.266293674707413,0.0320750139653683,289.010009765625,0.451184451580048,5.0,0.0,0.0430331490933895,6.08364343643188,0.0185185186564922,0.235702261328697,20.2299995422363,9.77446937561035,0.0,9.0,9.33209228515625,4.74510288238525,5.41131544113159,0.5,11.6641836166382,3.03490781784058,0.0,2.08665704727173,1.0,9.66418361663818,0.16666667163372
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,5.1489052772522,0.0,4.0,53.1858177185059,0.874386966228485,1.51622176170349,4.142991065979,-0.426560372114182,2.76151323318481,2.0,5.0,0.162557229399681,2.0,15.2702331542969,2.0,-0.390155106782913,0.0,1635.28662109375,5.5,1.0,1.88165390491486,6.0,0.457783937454224,0.0,2078.9736328125,0.0,2.08284020423889,1.29783916473389,999.0,0.908832609653473,3283.14013671875,21.3672943115234,0.29264360666275,2.4911732673645,0.661460280418396,4.77183055877686,15.7148141860962,3050.47338867188,1.16455733776093,0.0,9.372727394104,138.0,13.8004693984985,2.0,0.0,0.0,10.5820302963257,0.25,9.92727088928223,2.01895928382874,1.44741547107697,0.797630667686462,3.26357293128967,9.53385257720947,371.0,4.0,0.0,0.162714943289757,7.65975141525269,3.96599912643433,0.263788491487503,1175.06005859375,6.33019351959229,1.0,0.0,0.200447961688042,2.52726197242737,0.357752442359924,5.1583833694458,71.0599975585938,27.6468143463135,0.0,44.0,30.3209190368652,16.7302055358887,12.4051551818848,1.71298611164093,47.8661346435547,7.66728591918945,0.0,6.22032785415649,0.0,50.6418380737305,0.563091933727264
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,-0.09635528922081,0.0,0.0,0.0,0.031750425696373,0.0,4.0,0.0,0.0,0.0,228.361831665039,1.33333337306976,0.0,0.0,0.0,0.0,2.0,194.132553100586,0.0,,0.0,9.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,12.5561504364014,0.0,4.80909824371338,0.577350258827209,47.9866561889648,2.4432008266449,0.0,3.31373596191406,0.0,0.0,0.0
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1.90440988540649,0.0,0.0,23.4019985198975,0.464304894208908,0.0,1.25967276096344,-0.300445646047592,0.709517598152161,0.0,2.0,0.0971638187766075,0.0,12.4567470550537,0.0,0.115901544690132,0.0,792.083618164062,5.10416650772095,2.0,0.373302936553955,3.0,-0.267196416854858,0.0,919.382995605469,0.0,3.02972650527954,0.167927950620651,443.0,0.0,1258.06823730469,3.95055055618286,0.117851130664349,0.0,0.20412415266037,2.56341147422791,11.7067422866821,895.183959960938,0.446958005428314,1.0,3.68636012077332,82.0,4.55300283432007,2.0,0.0,0.0,7.25475883483887,0.5,5.33819723129272,0.555858373641968,0.666666686534882,0.355182588100433,0.679596126079559,4.48048782348633,212.0,1.0,0.0,0.0340206921100616,3.06155180931091,0.654629647731781,0.0528985671699047,385.089996337891,2.23499155044556,2.0,1.5,0.0257944501936436,1.0,0.0679118558764458,1.18882620334625,,20.4833354949951,0.536342144012451,21.0,20.2667827606201,3.99735641479492,7.9040093421936,1.41068363189697,30.0068664550781,4.27371263504028,0.0,3.02979969978333,0.0,26.1480922698975,0.25
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.995433986186981,0.0,2.0,1.0,0.423558920621872,0.5,0.11185934394598,-0.336556941270828,0.0,0.0,0.0,0.242875069379807,0.0,7.0,0.0,-0.152551680803299,0.0,111.335556030273,2.34375,0.0,0.0,0.0,0.0344540998339653,0.0,106.816329956055,0.0,2.66666674613953,0.0,44.0,0.0,121.275115966797,0.0,0.0,0.0,0.0,1.70710682868958,5.91421365737915,14.3390026092529,0.0,0.0,1.0,28.0,0.0,1.0,0.0,0.0,2.87132024765015,0.0,1.91421353816986,0.538770139217377,1.0,0.381244421005249,0.248858496546745,0.25,34.0,0.0,0.0456663854420185,0.0,0.0,0.0,0.0,183.039993286133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.3400001525879,14.9738206863403,0.0,6.0,15.5487785339355,0.0,4.89590072631836,1.20710682868958,14.4773626327515,2.30964756011963,0.25,1.70556962490082,0.0,7.32836771011353,0.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,0.0365601144731045,0.0,4.0,0.0,0.0,0.0,177.885971069336,1.33333337306976,0.0,0.0,0.0,0.0,3.0,151.20263671875,0.0,,0.0,9.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,8.85521221160889,0.0,3.97903060913086,0.577350258827209,26.1382598876953,1.96396100521088,0.0,2.22692251205444,0.0,0.0,0.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,2.47465872764587,0.0,0.0,10.6644620895386,0.0618683211505413,0.0,1.51533627510071,-0.0366798937320709,0.946504533290863,0.0,0.0,0.0339780114591122,9.0,14.0,0.0,-0.0256960652768612,0.0,615.350280761719,11.0769233703613,2.0,0.58089143037796,8.0,-0.00233474373817444,0.0,600.62890625,0.0,11.0,0.348252266645432,435.0,3.81913924217224,588.972717285156,0.0,0.0,0.0,0.0,0.492799282073975,10.6484184265137,458.259735107422,0.0,0.0,0.348461717367172,52.0,0.246399641036987,1.0,1.0,1.0,4.77696895599365,0.0,3.24740028381348,0.157735019922256,0.0,0.141421362757683,0.111535504460335,1.83080685138702,237.0,0.0,0.0,0.0,1.16957592964172,0.0788675099611282,0.0,1187.03002929688,0.738626778125763,0.0,0.0,0.0,13.1851243972778,0.0,0.459787994623184,32.6699981689453,15.4944448471069,1.0,12.0,14.2458248138428,0.0,9.66663646697998,0.288675129413605,14.0520219802856,5.85312223434448,0.0,3.93777942657471,0.0,12.9965543746948,0.0
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,5.30238199234009,1.0,2.0,56.5798225402832,0.850003778934479,0.25,4.19048261642456,-0.452351659536362,3.11902236938477,0.0,0.0,0.0671673864126205,2.0,17.4156379699707,4.0,0.0280036497861147,0.0,1848.38940429688,5.75,3.0,2.11770963668823,3.0,-0.126031562685966,0.0,2383.8544921875,0.0,2.19809699058533,1.3911064863205,1115.0,0.854574024677277,3744.2587890625,16.2191200256348,0.206930264830589,5.13514757156372,1.08718776702881,6.40712785720825,17.3863868713379,3598.466796875,2.27339005470276,0.0,11.5166835784912,142.0,18.1537322998047,2.0,0.0,1.0,11.0792541503906,0.458566069602966,10.0579414367676,2.75357437133789,1.31556057929993,1.10323464870453,4.53292608261108,8.63603973388672,356.0,3.0,0.0304290316998959,0.143905058503151,7.38221883773804,6.02814149856567,0.58327841758728,1473.08996582031,5.94660329818726,0.0,0.0,0.352926284074783,0.25,0.980404198169708,4.49699115753174,147.880004882812,29.3122978210449,0.333333343267441,49.0,30.4879398345947,6.89236164093018,13.2510347366333,2.37026929855347,47.2551765441895,7.63234901428223,0.0680413842201233,6.44536304473877,1.0,57.165340423584,0.983764111995697
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,2.04544568061829,0.0,0.0,5.77764797210693,0.0928518250584602,0.0,1.51918494701385,-0.0431623421609402,1.09478890895844,0.0,0.0,-0.00900765787810087,4.0,6.125,0.0,0.0120705673471093,1.0,418.847747802734,3.11111116409302,4.0,0.193185165524483,0.0,-0.0241726636886597,,436.269897460938,0.0,1.79999995231628,0.0500000007450581,64.0,0.0,484.657897949219,0.0,0.0,0.0,0.102062076330185,0.492799282073975,5.81999111175537,97.3266677856445,0.0721687823534012,0.0,0.594861328601837,34.0,0.492799282073975,1.0,1.0,1.0,2.91228413581848,0.0,2.30209517478943,0.182246178388596,0.0,0.100000001490116,0.280940115451813,1.59538793563843,60.0,0.0,0.0,0.0,1.10517168045044,0.315659642219543,0.136930644512177,200.039993286133,0.348461717367172,0.0,0.0,0.0,3.30192732810974,0.0612372420728207,0.144337564706802,57.9700012207031,15.6221981048584,1.0,7.0,12.585394859314,0.0,5.35584735870361,0.20412415266037,13.5577774047852,3.7470805644989,0.0,2.87243008613586,0.0,10.1100187301636,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.142857149243355,0.0,0.0,0.0,0.3345066010952,0.0,0.0,-0.111502200365067,0.0,2.0,0.0,-0.1672533005476,0.0,6.0,0.0,0.111502200365067,0.0,55.0831069946289,2.22222232818604,0.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0,3.0,0.0,29.0,0.0,53.1347694396973,1.0,0.0,0.0,0.0,1.33333337306976,5.154700756073,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,1.33333337306976,0.0539949238300323,0.0,0.0714285746216774,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.00510204071179032,0.0,0.0,0.0,0.0,12.0081768035889,0.0,4.0,7.32714033126831,0.0,2.5118579864502,0.666666686534882,11.3312282562256,1.0059289932251,0.0,0.520821630954742,0.0,10.0081768035889,0.333333343267441
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,10.6432332992554,0.0,2.0,164.513732910156,1.54294872283936,0.142857149243355,7.37206745147705,-0.630253970623016,5.23520517349243,0.0,14.0,-0.0371072590351105,0.0,49.4343185424805,26.0,-0.122197970747948,0.0,5283.80859375,19.0768928527832,0.0,3.30561685562134,0.0,-0.0319770239293575,0.0,6368.69580078125,0.0,11.0048208236694,2.21138381958008,18484.0,3.17064237594604,9619.6357421875,0.0,0.0,5.05966854095459,0.33791571855545,14.3786478042603,44.2749290466309,10090.6982421875,0.897162735462189,0.0,21.7000999450684,334.0,32.5541152954102,10.0,2.0,0.0,29.3182983398438,8.25507259368896,22.0939540863037,4.83128023147583,2.41305565834045,2.8212103843689,6.02508497238159,18.5755004882812,2704.0,0.0,0.129261121153831,0.0,15.7927083969116,7.38324213027954,0.125863581895828,5109.259765625,11.3822622299194,10.0,1.29482793807983,0.536275088787079,9.36526298522949,0.273863315582275,9.72194004058838,404.420013427734,99.0624465942383,0.0,114.0,106.065574645996,37.7282447814941,32.1336059570312,8.67250442504883,133.952713012695,19.4122619628906,1.15470051765442,15.6637554168701,4.0,148.746276855469,2.47303819656372
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.02604758739471,0.0,0.0,0.0,0.126900359988213,0.0,0.649519026279449,-0.0846203714609146,0.144337564706802,0.0,0.0,0.0128357857465744,2.0,4.16666650772095,0.0,0.00833440199494362,0.0,240.728927612305,1.63265311717987,4.0,0.0,0.0,0.0,0.0,249.101669311523,0.0,0.979591846466064,0.0,26.0,0.666666686534882,279.905395507812,0.0,0.144337564706802,1.0,0.144337564706802,0.40824830532074,4.40577745437622,0.0,0.0,0.0,0.433012694120407,26.0,0.0,0.0,0.0,0.0,2.38962864875793,0.0,1.64384686946869,0.20412415266037,0.0,0.144337564706802,0.216506347060204,1.12993609905243,29.0,1.0,0.0,0.0721687823534012,0.288675129413605,0.0,0.0721687823534012,226.020004272461,0.0,0.0,0.5,0.0,1.0,0.0,0.0,25.7800006866455,6.71997594833374,0.0,2.0,6.66474103927612,1.0,3.99156379699707,0.288675129413605,8.02472877502441,2.36180734634399,0.0,1.62993609905243,0.0,2.0,0.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.845526337623596,0.0,0.0,3.66418385505676,0.0585289783775806,0.0,0.339076846837997,-0.0320381671190262,0.0,0.0,0.0,0.0282179713249207,2.0,7.0,0.0,-0.0203725434839725,0.0,213.901000976562,4.16666650772095,4.0,0.0,0.0,-0.00507174944505095,,201.253967285156,0.0,2.66666674613953,0.0,48.0,2.30940103530884,194.227340698242,0.0,0.0,0.0,0.0,0.61237245798111,5.69867038726807,58.4854698181152,0.0,0.0,0.61237245798111,24.0,0.0,1.0,1.0,1.0,2.09077024459839,0.0,1.73205077648163,0.240824833512306,0.0,0.100000001490116,0.181649655103683,0.866025388240814,36.0,0.0,0.0,0.0,0.0,0.0,0.0,214.029998779297,0.0,0.0,0.0,0.0,0.5,0.0,0.0,32.6699981689453,8.49444484710693,1.0,6.0,7.24582433700562,0.0,4.71688890457153,0.20412415266037,7.21820688247681,2.42924332618713,0.0,1.22055470943451,0.0,6.99655437469482,0.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.28571426868439,0.0,0.0,0.0,0.134521722793579,0.0,0.0,-0.0448405742645264,0.0,2.0,0.0,-0.0672608613967896,0.0,6.0,0.0,0.0448405742645264,0.0,374.542022705078,2.22222232818604,0.0,0.0,0.0,0.0,4.0,360.666381835938,0.0,3.0,0.0,29.0,0.0,356.131713867188,1.0,0.0,0.0,0.0,1.33333337306976,5.154700756073,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,2.48803377151489,0.0,1.33333337306976,1.4578629732132,0.0,0.642857134342194,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.413265317678452,0.0,0.0,0.0,0.0,36.8510131835938,0.0,4.0,12.8069496154785,0.0,5.53557348251343,0.666666686534882,29.2324562072754,2.51778674125671,0.0,2.41960763931274,0.0,34.8510131835938,0.333333343267441
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,9.90606212615967,0.0,1.0,123.27668762207,0.904663622379303,0.0,6.68479299545288,-0.420519858598709,4.94550085067749,0.0,14.0,0.0574276857078075,0.0,43.5754089355469,27.0,0.0667069405317307,0.0,4515.97607421875,18.0926647186279,3.0,2.9638843536377,0.0,-0.0635540559887886,0.0,5351.654296875,0.0,10.9936227798462,1.63562417030334,15558.0,6.36754894256592,7820.77294921875,17.0322761535645,0.0,5.8851318359375,0.413860529661179,11.4211730957031,39.0010604858398,7567.369140625,0.846838653087616,0.0,15.9002923965454,296.0,22.8998527526855,7.0,3.0,0.0,25.87473487854,4.263108253479,19.8502044677734,4.13205909729004,0.708947658538818,2.44233775138855,4.94287729263306,15.802526473999,2639.0,0.0,0.094130240380764,0.0,13.6181535720825,6.25816869735718,0.145334750413895,5059.169921875,10.1518077850342,16.0,1.29482793807983,0.401662617921829,19.22975730896,0.269423484802246,6.96119689941406,243.429992675781,81.5679016113281,0.0,94.0,89.0658493041992,40.2944183349609,29.9956893920898,6.67361116409302,113.970138549805,18.2410659790039,0.78147441148758,14.6299867630005,2.0,120.709259033203,1.69048857688904
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.58915197849274,0.0,3.0,15.2093982696533,0.582213878631592,1.19055080413818,1.2160941362381,-0.398548871278763,0.584344267845154,1.0,0.0,0.249255999922752,1.0,10.0833330154419,0.0,-0.252439826726913,0.0,479.616424560547,4.296875,5.0,0.368961304426193,2.0,0.194190248847008,0.0,520.124084472656,0.0,3.515625,0.0523368380963802,202.0,0.94494080543518,660.572082519531,2.38110160827637,0.0,4.44007921218872,0.0680413842201233,1.25592231750488,9.13782787322998,429.277130126953,0.184195280075073,0.0,2.40841889381409,56.0,2.43677186965942,1.0,0.0,0.0,5.41302490234375,0.0,3.0808801651001,0.464261829853058,0.825481832027435,0.414266437292099,0.732688903808594,2.97274971008301,114.0,3.0,0.0,0.0,1.64266431331635,0.645101487636566,0.0226804614067078,544.039978027344,1.33633148670197,0.0,0.0,0.0,0.0,0.0546201802790165,0.291257828474045,44.7599983215332,15.0978765487671,0.0,13.0,14.3246440887451,2.30940103530884,7.57215070724487,1.18972265720367,20.9801425933838,4.05795669555664,0.0,2.92510581016541,0.0,14.9925518035889,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.43473982810974,0.0,0.0,4.33237028121948,0.0171017944812775,0.0,0.759900152683258,-0.00756432581692934,0.524786233901978,0.0,3.0,0.000468422949779779,0.0,7.11111116409302,4.0,0.00116423820145428,0.0,475.755249023438,2.72222232818604,2.0,0.148059085011482,0.0,-0.0036170668900013,0.0,513.632202148438,0.0,1.70414197444916,0.0138888889923692,84.0,2.44948983192444,646.986633300781,1.65096366405487,0.0,2.80396580696106,0.0680413842201233,1.47827804088593,6.85337114334106,175.91911315918,0.20412415266037,0.0,1.55802857875824,42.0,2.07593297958374,0.0,0.0,0.0,3.87279200553894,0.0,2.86036610603333,0.602670907974243,0.0,0.394337564706802,0.524786233901978,1.81676292419434,67.0,0.0,0.0,0.0,1.33160018920898,0.638621687889099,0.0240562614053488,328.010009765625,0.504473328590393,3.0,0.0,0.0481125228106976,1.65096366405487,0.0620014108717442,0.0680413842201233,26.0200004577637,9.35998821258545,0.0,10.0,9.16618537902832,5.85380077362061,5.80940103530884,0.760079681873322,12.3323707580566,3.02670907974243,0.0,2.36004233360291,0.0,10.498556137085,0.16666667163372
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,1.10583126544952,0.0,0.0,13.1549510955811,0.345785915851593,0.0,0.581884324550629,-0.0820218622684479,0.269578874111176,0.0,0.0,-0.132803082466125,4.0,11.0,0.0,0.080247737467289,0.0,366.863006591797,6.69421482086182,4.0,0.0865333676338196,1.0,-0.0187280792742968,,375.336242675781,0.0,5.28925609588623,0.0129099441692233,176.0,0.0,406.310699462891,0.0,0.0,0.0,0.0,0.921654641628265,8.69023418426514,290.172515869141,0.0,0.0,1.09341299533844,42.0,1.17466759681702,1.0,1.0,1.0,3.8120710849762,1.16253924369812,2.70689940452576,0.284740597009659,0.0,0.229099437594414,0.283994674682617,1.63259243965149,105.0,1.0,0.0,0.0,1.04337978363037,0.211227580904961,0.0,374.059997558594,0.402368932962418,0.0,0.0,0.0,2.40685200691223,0.0,0.0833333358168602,93.3600006103516,14.8178520202637,1.0,11.0,12.2421007156372,2.14913988113403,6.05009365081787,0.492799282073975,13.5465745925903,3.22218060493469,0.0,2.05428457260132,3.0,14.3762331008911,0.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.462910056114197,0.0,1.0,8.71275329589844,0.28129854798317,0.0,0.262445330619812,-0.241093024611473,0.0,0.0,0.0,0.153912678360939,2.0,5.0,0.0,-0.0687064453959465,0.0,156.442977905273,4.0,0.0,0.0,0.0,0.0152375204488635,2.0,131.628326416016,0.0,4.0,0.0,20.0,0.0,94.4086608886719,0.0,0.0,0.0,0.0,0.0,4.12132024765015,22.8639373779297,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0299987792969,0.0,0.0,0.0,0.0,0.5,0.0,0.0,9.22999954223633,21.1999759674072,0.0,2.0,8.56765842437744,0.0,4.09024858474731,0.0,8.86397171020508,2.18091773986816,0.0,0.858777821063995,0.0,5.90347480773926,0.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.94076257944107,0.0,0.0,14.708324432373,0.305188626050949,0.0,0.495105147361755,-0.188027054071426,0.192866832017899,0.0,0.0,0.112496584653854,3.0,11.0,0.0,-0.0670111775398254,0.0,377.940277099609,6.69421482086182,4.0,0.0640766695141792,0.0,-0.105968192219734,0.0,384.403167724609,0.0,4.44444465637207,0.0158113874495029,172.0,0.965489387512207,420.789245605469,0.0,0.0,0.333333343267441,0.0,1.06903564929962,8.69023418426514,312.366851806641,0.0,0.0,1.49162459373474,42.0,1.38388347625732,1.0,2.0,1.0,3.72296214103699,0.646330416202545,2.73259806632996,0.225358620285988,0.0,0.115432038903236,0.234326258301735,1.95284569263458,103.0,0.0,0.0,0.0,0.925528645515442,0.170290693640709,0.0,331.059997558594,0.284517794847488,0.0,0.333333343267441,0.0141421351581812,1.10520946979523,0.0,0.0833333358168602,85.4899978637695,14.4033708572388,1.41421353816986,12.0,12.2423791885376,1.31037068367004,6.2656364440918,0.402368932962418,14.017219543457,3.20918464660645,0.0,1.70274019241333,2.0,15.2938442230225,0.117851130664349
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,14.5842199325562,0.0,1.0,493.314270019531,0.318356186151505,0.0,7.79506397247314,-0.0405459180474281,4.34945487976074,0.0,12.0,-0.182170793414116,0.0,19.3263893127441,12.0,-0.0133869862183928,0.0,3610.58837890625,7.08692455291748,0.0,2.70060682296753,0.0,0.0755528509616852,0.0,4289.15673828125,0.0,3.2544379234314,1.34049153327942,1096.0,0.0,6266.685546875,22.3797340393066,0.0,0.0,0.0740740746259689,6.86149024963379,17.6353092193604,5245.12451171875,0.422748655080795,0.0,9.97192478179932,122.0,14.8875532150269,0.0,0.0,0.0,10.1545791625977,0.0,9.88047313690186,11.1241140365601,0.0,2.55701327323914,17.7992458343506,6.56309461593628,368.0,0.0,0.0,0.0,4.59918737411499,25.9881248474121,0.03125,70.1100006103516,3.18065547943115,0.0,0.0,2.12901735305786,0.0,0.319626659154892,1.79964232444763,9.22999954223633,456.355377197266,0.0,46.0,81.1909408569336,0.0,26.0478591918945,2.19666647911072,151.381881713867,13.2280530929565,0.0,11.8301153182983,0.0,537.89453125,1.20315861701965
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.906039774417877,0.0,0.0,7.57763814926147,0.35296893119812,0.0,0.445021569728851,-0.100357033312321,0.216836333274841,1.0,0.0,-0.127072513103485,4.0,10.0,0.0,0.0137762976810336,0.0,301.804840087891,7.11111116409302,3.0,0.0975546464323997,1.0,0.0797282829880714,0.0,293.374176025391,0.0,7.0,0.0353217720985413,153.0,0.0,282.123168945312,0.0,0.0,0.0,0.0,0.492799282073975,7.81999111175537,177.470901489258,0.0,0.0,0.348461717367172,36.0,0.246399641036987,2.0,1.0,0.0,3.3627552986145,0.543690204620361,2.24740028381348,0.0719958618283272,0.0,0.0645497217774391,0.0414556711912155,1.12370014190674,109.0,0.0,0.0,0.0,0.669575989246368,0.0254543796181679,0.0,271.049987792969,0.378354996442795,0.0,0.25,0.0,2.94168281555176,0.0,0.246399641036987,78.7600021362305,13.0433835983276,0.0,8.0,10.7162055969238,1.59054148197174,5.53935098648071,0.288675129413605,11.0482978820801,2.98719310760498,0.0,1.70863246917725,1.0,10.3244895935059,0.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.21125984191895,0.0,3.0,22.2203903198242,0.62253075838089,1.5,0.517270445823669,-0.606948912143707,0.284269422292709,2.0,0.0,0.545852959156036,0.0,11.0,0.0,-0.253500878810883,0.0,341.682891845703,4.79289960861206,0.0,0.146458253264427,0.0,-0.153742998838425,2.0,340.519897460938,0.0,4.44444465637207,0.0,168.0,0.5,375.244720458984,0.0,0.0,0.400000005960464,0.0,2.12078189849854,8.90577697753906,243.106704711914,0.0,0.0,1.92951393127441,46.0,1.3216780424118,1.0,0.0,0.0,4.45028877258301,0.0,3.03234791755676,0.504617691040039,1.5,0.553819298744202,0.386088639497757,1.24069023132324,94.0,0.0,0.0186432246118784,0.0,0.901047587394714,0.272350877523422,0.0,179.070007324219,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,54.5699996948242,35.1737976074219,0.0,12.0,24.6407566070557,1.0,7.6492862701416,1.33502495288849,34.3316535949707,3.57076072692871,0.176776692271233,2.79270768165588,0.0,22.4316387176514,0.0
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.562991499900818,0.0,0.0,4.21764993667603,0.158046767115593,0.0,0.185546189546585,-0.059879194945097,0.0182574186474085,0.0,0.0,-0.0158050321042538,2.0,7.0,0.0,0.0271127112209797,0.0,181.283050537109,4.16666650772095,2.0,0.0,0.0,-0.0589582063257694,0.0,171.201019287109,0.0,3.83999991416931,0.0,50.0,0.81649661064148,163.016357421875,0.0,0.0,0.0,0.0,0.492799282073975,5.69867038726807,54.1669654846191,0.0,0.0,0.40824830532074,24.0,0.20412415266037,1.0,1.0,1.0,2.30209517478943,0.200000002980232,1.47839784622192,0.157735019922256,0.0,0.141421362757683,0.085546188056469,0.696923434734344,45.0,0.0,0.0,0.0,0.20412415266037,0.0182574186474085,0.0,154.039993286133,0.0,0.0,0.0,0.0,1.0,0.0,0.0,52.9000015258789,9.26891422271729,1.0,5.0,7.57791662216187,0.0,4.16410255432129,0.288675129413605,7.38411378860474,1.96224331855774,0.0,1.18651235103607,1.0,6.38383531570435,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.534522473812103,0.0,0.0,8.71275329589844,0.0772592276334763,0.0,0.303045749664307,-0.0332078598439693,0.0,1.0,0.0,0.0113530382514,1.0,5.0,1.0,-0.0365978591144085,0.0,206.063125610352,4.0,1.0,0.0,0.0,0.0198230687528849,2.0,174.897933959961,0.0,4.0,0.0,20.0,0.0,125.042137145996,0.0,0.0,0.0,0.0,0.0,4.12132024765015,28.1061096191406,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,1.35355341434479,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,24.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0200004577637,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,20.4255065917969,0.0,2.0,7.90347480773926,0.0,4.12959432601929,0.0,6.90347480773926,2.19801902770996,0.0,1.0765768289566,0.0,5.90347480773926,0.0
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,2.40836000442505,0.0,1.0,47.0218544006348,0.501053929328918,0.0,1.47898554801941,-0.214857488870621,0.741328060626984,1.0,2.0,-0.00435157911852002,0.0,14.0625,8.0,0.0099865747615695,0.0,940.775756835938,6.66666650772095,0.0,0.363948464393616,0.0,-0.125790327787399,0.0,1042.34143066406,0.0,4.42361116409302,0.215779185295105,479.0,1.22089838981628,1326.396484375,3.71151256561279,0.0,0.962657153606415,0.0833333358168602,2.33566164970398,12.1293916702271,1006.46496582031,0.107038088142872,0.0,3.09955525398254,74.0,3.64803600311279,2.0,0.0,0.0,6.65500354766846,0.814325273036957,4.95308971405029,0.932685673236847,0.381571412086487,0.538583755493164,1.08678328990936,3.54509949684143,236.0,0.0,0.0,0.0,2.34703993797302,1.02071511745453,0.0277777779847383,385.049987792969,1.4365941286087,4.0,0.0,0.0748741030693054,3.83851957321167,0.0252291187644005,0.955023646354675,63.5999984741211,62.3559684753418,0.0,21.0,23.3131351470947,10.4897899627686,10.0226707458496,1.20719146728516,35.0723724365234,5.12492561340332,0.0,3.74247550964355,1.0,42.4919700622559,0.232307806611061
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.795167148113251,0.0,0.0,7.99655437469482,0.0672189965844154,0.0,0.439246505498886,-0.0429956614971161,0.152549713850021,2.0,0.0,0.0416407063603401,2.0,9.0,2.0,-0.0338809154927731,0.0,344.421539306641,6.125,2.0,0.0372678004205227,0.0,0.000680255121551454,,334.064422607422,0.0,4.5,0.0,102.0,3.18108296394348,333.302703857422,0.0,0.0,0.0,0.0,0.492799282073975,7.11288404464722,216.948318481445,0.0,0.0,0.679412364959717,32.0,0.492799282073975,1.0,1.0,1.0,2.85162401199341,0.0,1.9711971282959,0.156294882297516,0.0,0.100000001490116,0.162123441696167,1.3690824508667,70.0,0.0,0.0,0.0,0.696923434734344,0.0804737880825996,0.0,252.029998779297,0.144337564706802,0.0,0.0,0.0,2.94168281555176,0.0,0.0,32.6699981689453,10.4944448471069,1.0,8.0,9.24582481384277,0.0,5.28580331802368,0.20412415266037,9.21820735931396,2.64802289009094,0.0,1.53059780597687,0.0,9.32892513275146,0.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.667832374572754,0.0,0.0,6.38383531570435,0.148202463984489,0.0,0.41572168469429,-0.0514361634850502,0.048240453004837,0.0,0.0,-0.0150112127885222,1.0,8.0,0.0,0.0180034972727299,0.0,245.543685913086,3.9375,2.0,0.0,1.0,-0.0496573746204376,0.0,239.752548217773,0.0,5.0,0.0,71.0,1.0,251.288970947266,0.0,0.0,1.15470051765442,0.0,0.6910440325737,6.56891393661499,119.114356994629,0.0,0.0,0.902368903160095,30.0,0.666666686534882,1.0,1.0,1.0,3.14296913146973,0.200000002980232,1.57069683074951,0.221034348011017,0.0,0.323995530605316,0.269662320613861,0.971404492855072,54.0,1.0,0.0,0.0,0.333333343267441,0.099662408232689,0.0,233.039993286133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.9000015258789,10.2689142227173,1.0,6.0,8.5779161453247,1.0,5.03434610366821,0.696923434734344,9.71620559692383,2.38981294631958,0.0,1.77089428901672,1.0,7.55002069473267,0.0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,1.09128057956696,0.0,0.0,10.4862394332886,0.327274858951569,0.0,0.601315200328827,-0.223497062921524,0.336528807878494,1.0,0.0,0.220686107873917,2.0,8.10000038146973,0.0,-0.232845887541771,0.0,350.185882568359,3.40828394889832,1.0,0.104134857654572,1.0,0.0812979564070702,0.0,385.669128417969,0.0,1.99111115932465,0.0136930635198951,116.0,0.0,484.277954101562,0.5,0.0,0.0,0.0680413842201233,1.40924251079559,7.56047773361206,171.336288452148,0.184195280075073,0.0,1.94750583171844,46.0,2.06838130950928,2.0,2.0,1.0,4.06383609771729,0.655185341835022,3.13352584838867,0.292250484228134,0.0,0.182246178388596,0.281288683414459,2.33458280563354,84.0,0.0,0.0,0.0,1.39430165290833,0.250691950321198,0.025000000372529,135.059997558594,0.830066502094269,0.0,0.333333343267441,0.0129099441692233,1.0,0.032566886395216,0.144337564706802,82.3300018310547,13.4033708572388,1.41421353816986,12.0,12.2423791885376,2.14913988113403,5.01956462860107,0.6910440325737,16.5706844329834,2.65090656280518,0.0,1.76539707183838,1.0,15.40456199646,0.117851130664349
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.75364923477173,0.0,0.0,13.1144771575928,0.261200189590454,0.0,0.89448881149292,-0.227284252643585,0.660433828830719,0.0,2.0,0.191924899816513,0.0,11.0769233703613,6.0,-0.0961920469999313,0.0,706.278747558594,5.02422142028809,0.0,0.272253513336182,0.0,-0.00862500723451376,1.0,765.173095703125,0.0,3.70370364189148,0.112152680754662,268.0,1.46059346199036,946.469360351562,0.965489387512207,0.0,1.56827390193939,0.0833333358168602,1.99129748344421,9.8449354171753,540.240295410156,0.142258897423744,0.0,1.60202610492706,60.0,2.31512570381165,1.0,0.0,1.0,5.5829005241394,0.0,3.97861790657043,0.673308968544006,0.0,0.541565895080566,0.459647655487061,2.36276650428772,157.0,0.0,0.0,0.0,2.03083920478821,0.55603301525116,0.0277777779847383,420.040008544922,1.00364136695862,4.0,0.0,0.0456435456871986,3.30192732810974,0.0453859269618988,0.59160703420639,32.3400001525879,22.2071990966797,0.5,15.0,16.1147556304932,6.29469060897827,8.29875659942627,1.0618349313736,22.7027645111084,4.21047210693359,0.0,3.26790857315063,0.0,20.730676651001,0.235702261328697
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,1.0,3.0,0.0,0.0,0.0,91.8749542236328,2.0,0.0,0.0,0.0,0.0,2.0,64.7898406982422,0.0,0.0,0.0,4.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,5.90347480773926,0.0,2.97489356994629,0.0,8.71275329589844,1.60356748104095,0.0,0.909137308597565,0.0,0.0,0.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,1.86842572689056,2.0,0.0,19.8196353912354,0.571073532104492,0.0,1.11748695373535,-0.34615957736969,0.577647268772125,0.0,0.0,0.136004030704498,6.0,17.0,0.0,0.00148752145469189,0.0,496.886291503906,7.43801641464233,4.0,0.370777666568756,4.0,-0.1936144977808,0.0,522.906555175781,0.0,12.25,0.178276523947716,638.0,0.0,610.826477050781,0.0,0.0,0.0,0.0,1.99279928207397,13.5270977020264,474.558898925781,0.0,0.0,2.15552163124084,76.0,1.41644966602325,1.0,1.0,1.0,8.18005084991455,0.0,3.65564846992493,0.396531909704208,0.0,0.457040697336197,0.386255383491516,2.39472055435181,250.0,0.0,0.0381801761686802,0.0,1.39384686946869,0.248388692736626,0.0,512.090026855469,1.18459379673004,0.0,0.0,0.0,6.12046384811401,0.0,0.811367690563202,32.6699981689453,27.5067100524902,1.0,16.0,20.736536026001,0.0,8.81310272216797,3.32544445991516,35.7211837768555,4.85602998733521,0.70710676908493,3.47277474403381,0.0,20.8196353912354,0.0
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,3.02496814727783,0.0,2.0,35.9856605529785,0.773589551448822,0.142857149243355,1.99745404720306,-0.5117227435112,1.32508969306946,0.0,6.0,0.0887652561068535,0.0,18.3402652740479,10.0,0.190553590655327,0.0,1240.69995117188,9.33333301544189,0.0,0.720633685588837,0.0,-0.331035315990448,0.0,1438.11962890625,0.0,4.75,0.410250902175903,1119.0,2.94648861885071,1963.3369140625,5.26933193206787,0.0,2.7623987197876,0.136082768440247,2.83955383300781,15.9493827819824,1742.03283691406,0.271017521619797,0.0,4.52105855941772,106.0,6.01738595962524,2.0,2.0,0.0,8.58043003082275,0.0769230797886848,7.39518117904663,0.935856699943542,0.565685451030731,0.413617253303528,1.18002331256866,6.08401489257812,436.0,0.0,0.0,0.0,4.89532232284546,1.25627017021179,0.0481125228106976,763.059997558594,3.27899479866028,6.0,0.111111111938953,0.0582068078219891,7.4118709564209,0.0652146935462952,2.2660276889801,77.3199996948242,25.8178520202637,0.0,34.0,25.6572933197021,16.784143447876,11.9915218353271,1.0,33.100040435791,6.25348806381226,0.0,4.17943716049194,0.0,37.7642250061035,0.25
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%29,2.87000226974487,0.0,1.0,29.1673641204834,0.764472544193268,0.0,1.90305685997009,-0.429035246372223,1.16443407535553,0.0,0.0,0.161953657865524,2.0,13.4320983886719,0.0,-0.234380409121513,0.0,907.697875976562,5.32544374465942,2.0,0.610032260417938,3.0,0.157591789960861,0.0,1070.31323242188,0.0,2.55999994277954,0.29176852107048,496.0,0.0,1516.79711914062,5.9316611289978,0.078567422926426,0.0,0.326092690229416,3.43322372436523,12.5769853591919,1107.89123535156,0.601661562919617,0.0,5.33153676986694,88.0,7.08817863464355,0.0,0.0,1.0,7.34548091888428,1.24381601810455,6.39535140991211,1.15856325626373,1.24080646038055,0.55485999584198,1.46273601055145,5.02612113952637,240.0,5.0,0.0,0.0453609228134155,3.58379697799683,1.59013366699219,0.115754850208759,884.090026855469,2.41229176521301,0.0,0.5,0.111196331679821,0.200000002980232,0.145443856716156,1.35123538970947,141.300003051758,22.3122978210449,1.0,27.0,21.3220348358154,4.27112150192261,8.94528102874756,1.34810972213745,32.283260345459,5.19533109664917,0.0,3.9709734916687,4.0,35.1358375549316,0.437684178352356
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,2.45592308044434,0.0,0.0,10.5227279663086,0.157453954219818,0.0,1.44320571422577,-0.0850270092487335,0.770496428012848,0.0,0.0,-0.0320557951927185,2.0,9.09090900421143,0.0,0.0512915141880512,0.0,572.942687988281,3.59999990463257,4.0,0.393541038036346,2.0,-0.0342541374266148,0.0,638.022399902344,0.333333343267441,1.9753086566925,0.0960515365004539,148.0,2.0800838470459,841.944946289062,0.5,0.0,3.30192732810974,0.0555555559694767,2.11262774467468,8.43072128295898,361.030700683594,0.205950379371643,0.0,2.67232036590576,52.0,3.43565249443054,1.0,1.0,2.0,4.55936288833618,0.0,3.78272390365601,1.40452194213867,0.0,0.614219546318054,1.58225953578949,2.47126626968384,99.0,2.0,0.0,0.0,1.70471298694611,1.71770644187927,0.0333333350718021,566.039978027344,0.922798097133636,0.0,0.0,0.210818514227867,0.5,0.114907123148441,0.300789654254913,35.9099998474121,12.8544330596924,1.0,15.0,12.7443799972534,2.30940103530884,7.31880331039429,0.867978751659393,16.8829479217529,3.94983816146851,0.0,3.31675934791565,0.0,16.6889133453369,0.272165536880493
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.950712203979492,0.0,0.0,2.66418385505676,0.0654371082782745,0.0,0.149071201682091,0.00733331497758627,0.0,0.0,0.0,-0.0232067629694939,1.0,7.0,0.0,-0.0162322614341974,0.0,190.334350585938,3.06122446060181,2.0,0.0,2.0,-0.000612844189163297,0.0,181.968902587891,0.0,2.66666674613953,0.0,46.0,1.41421353816986,185.762710571289,0.0,0.0,1.41421353816986,0.0,1.27614235877991,5.86180734634399,33.8701324462891,0.0,1.0,0.70710676908493,26.0,0.235702261328697,2.0,0.0,0.0,2.62954902648926,0.5,1.78202176094055,0.40510755777359,0.0,0.225607335567474,0.179500222206116,0.471404522657394,36.0,1.0,0.0,0.0,0.0,0.0304290316998959,0.0,183.029998779297,0.0,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,34.1399993896484,8.90892601013184,0.0,6.0,7.27311706542969,1.0,4.54816722869873,0.569035589694977,8.77102375030518,2.31605267524719,0.0,1.54262375831604,0.0,7.49455308914185,0.235702261328697
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InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,4.31972551345825,1.0,1.0,47.9851036071777,0.378451496362686,0.0,3.20492029190063,-0.21822714805603,2.32557106018066,1.0,6.0,0.0759906694293022,0.0,17.4156379699707,14.0,-0.0209609065204859,0.0,1788.55285644531,6.95749998092651,0.0,1.33225119113922,0.0,0.00423676846548915,0.0,2205.14819335938,0.0,3.02140307426453,0.825172066688538,1164.0,0.0,3354.70263671875,6.37087631225586,0.0680413842201233,0.0,0.492833852767944,4.69902896881104,16.7338409423828,3387.58374023438,0.861536383628845,0.0,8.4784049987793,134.0,13.1987810134888,1.0,0.0,0.0,10.7621765136719,0.348119169473648,9.4680528640747,1.69828367233276,0.721124768257141,0.717335224151611,2.65164566040039,8.2356071472168,394.0,0.0,0.0255155190825462,0.0255155190825462,7.29465103149414,3.36120462417603,0.148728296160698,1129.0400390625,5.15149354934692,12.0,0.0,0.190074488520622,17.0366878509521,0.193665519356728,3.75248956680298,66.7600021362305,27.0978755950928,0.0,44.0,28.6604595184326,25.5196952819824,12.6391267776489,1.80543994903564,43.763298034668,7.52967071533203,0.0680413842201233,5.71003770828247,2.0,48.317195892334,0.611773610115051
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InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,2.06448912620544,0.0,0.0,22.2126979827881,0.306486457586288,0.0,1.3185099363327,-0.209602192044258,0.591188848018646,2.0,0.0,0.154275611042976,1.0,12.0714282989502,0.0,-0.178969472646713,0.0,745.854064941406,5.77777767181396,2.0,0.329299509525299,0.0,0.152727723121643,0.0,829.302612304688,0.0,3.96000003814697,0.137019068002701,340.0,0.755928933620453,1041.14135742188,1.19055080413818,0.117851130664349,0.635903894901276,0.151374712586403,1.76964461803436,10.5520420074463,673.388610839844,0.232307806611061,1.0,2.23134541511536,64.0,2.29900169372559,2.0,1.0,0.0,5.8127236366272,0.650697648525238,4.0417742729187,0.62237012386322,0.0,0.382312327623367,0.679357886314392,3.11289405822754,190.0,0.0,0.0,0.079056940972805,1.78974807262421,0.499705821275711,0.0748838111758232,347.079986572266,1.25572001934052,0.0,1.19055080413818,0.0263523142784834,0.16666667163372,0.0663094148039818,0.70243114233017,131.570007324219,23.89111328125,0.721124768257141,15.0,19.9418907165527,2.22550916671753,8.11455249786377,0.992799282073975,29.7742938995361,4.55452919006348,0.0,3.1928083896637,1.0,24.4680519104004,0.16666667163372
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,1.8172310590744,0.0,3.0,37.8250007629395,0.72691822052002,1.5,1.13718342781067,-0.600496709346771,0.808054089546204,0.0,0.0,0.420245885848999,6.0,14.0,0.0,-0.0550851002335548,0.0,473.231994628906,8.31999969482422,6.0,0.352955520153046,0.0,-0.495197027921677,3.0,463.309326171875,0.0,7.03999996185303,0.190254852175713,343.0,0.0,486.859802246094,0.0,0.0,0.0,0.0,1.43566012382507,10.8639612197876,508.587005615234,0.0,0.0,2.03033018112183,56.0,2.18566012382507,1.0,0.0,0.0,5.12132024765015,0.0,3.40165042877197,0.290619105100632,1.5,0.182665541768074,0.3820461332798,2.18566012382507,153.0,0.0,0.0186432246118784,0.0,1.81066012382507,0.454724550247192,0.0,443.079986572266,0.717830061912537,0.0,0.0,0.0,4.17312145233154,0.0,0.375,54.5699996948242,45.8865509033203,0.0,15.0,29.5924949645996,0.0,9.94847011566162,0.926776707172394,31.2348213195801,5.86736965179443,0.176776692271233,3.56560683250427,0.0,31.5213031768799,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,1.0,0.0,0.181732878088951,0.0,0.0,-0.0908664390444756,0.0,0.0,0.0,0.0,1.0,1.33333337306976,0.0,0.0,0.0,43.9687728881836,0.222222223877907,2.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.5299997329712,3.77446913719177,0.0,0.0,3.66418385505676,0.0,1.8224618434906,0.0,0.0,1.07735025882721,0.0,0.61237245798111,0.0,0.0,0.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.414035707712173,0.0,0.0,3.66978526115417,0.10820547491312,0.0,0.176353126764297,-0.0777033120393753,0.079056940972805,1.0,0.0,0.0275007374584675,1.0,6.0,1.0,-0.00359480432234704,0.0,248.743774414062,5.0,1.0,0.0,0.0,-0.000386507163057104,0.0,215.699356079102,0.0,5.33333349227905,0.0,35.0,1.5,169.27311706543,0.0,0.0,0.0,0.0,0.0,4.8284273147583,74.9450073242188,0.0,0.0,0.0,18.0,0.0,0.0,1.0,0.0,1.70710682868958,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,38.0,0.0,0.0,0.0,0.25,0.0,0.0,70.0199966430664,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,44.4500007629395,12.4877414703369,0.0,3.0,7.00215578079224,0.0,4.16352224349976,0.0,6.27964925765991,1.96870362758636,0.0,0.903224468231201,0.0,4.83597040176392,0.0
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,4.48233270645142,0.0,0.0,60.392936706543,0.396994560956955,0.0,3.01777005195618,-0.116567030549049,2.0588219165802,0.0,7.0,0.00232036551460624,0.0,24.638671875,18.0,-0.116598188877106,0.0,2021.43090820312,10.7448015213013,0.0,1.09027087688446,0.0,-0.033052921295166,0.0,2369.26123046875,0.25,6.75,0.655505359172821,2579.0,0.0,3345.28002929688,5.76800155639648,0.0,0.0,0.23814482986927,5.32076215744019,21.8885402679443,3185.31860351562,0.329094469547272,2.0,7.57592582702637,156.0,10.6086912155151,6.0,0.0,0.0,13.8722171783447,3.40521645545959,10.0990676879883,1.58587408065796,0.0,0.944983303546906,1.94636559486389,8.17313480377197,724.0,0.0,0.0323152802884579,0.0,6.82468318939209,2.2173900604248,0.0801875367760658,1246.11999511719,4.68100070953369,11.0,0.200000002980232,0.144504502415657,12.0717220306396,0.0944978967308998,3.2804319858551,155.089996337891,42.9889869689941,0.679617702960968,47.0,44.5499572753906,19.1076068878174,15.5090932846069,3.19487428665161,57.5307807922363,9.09359264373779,0.288675129413605,6.7988429069519,1.0,59.4565315246582,0.783269762992859