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

SMILES,VCH-5,BCUTw-1h,PolarSurfaceArea,SCH-6,KierShape2,MDEN-23,KierShape3,ATSc4,SCH-7,VCH-6,VCH-7,XLogP,MolarRefractivity,khs.dsN,FPSA-3,BCUTw-1l,Kier2,Kier3,MolecularWeight,THSA,khs.sssN,BCUTc-1h,HBA1,khs.sssCH,BCUTp-1l,SC-3,HBA2,LogP,KierShape1,FractionRotatableBonds
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,16.0009727478027,0.0,0.0,2.93877551020408,0.0,1.38271604938272,-0.00616778479889035,0.0,0.0,0.0,0.680999994277954,43.948,1.0,0.038679227232933,11.9989995956421,3.20000004768372,3.0,120.109996795654,245.332427978516,0.0,0.0421749949455261,0.0,0.0,3.80328798294067,0.288675129413605,0.0,2.8398,6.69421487603306,0.0
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%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,5.76,0.338061690330505,3.48444444444444,0.0501368045806885,0.464041620492935,0.107108667492867,0.111772589385509,1.75300002098083,64.0358,1.0,,11.9962682723999,5.76000022888184,3.48444437980652,246.182996749878,,0.0,0.277924805879593,5.0,0.0,3.43381643295288,1.44570577144623,5.0,3.4424,13.4320987654321,0.166666666666667
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%29,0.0634834766387939,15.9989767074585,117.58,0.318041384220123,7.85204081632653,1.15010142326355,5.37890625,-0.115356504917145,0.419897556304932,0.0650428757071495,0.0592920705676079,2.2260000705719,72.6864,1.0,0.0432351902127266,11.9967241287231,7.85204076766968,5.37890625,266.1519947052,514.452392578125,1.0,0.278212875127792,4.0,1.0,3.38429713249207,1.5206207036972,4.0,0.2002,16.3718820861678,0.238095238095238
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,34.9729766845703,0.0,0.12359693646431,5.32544378698225,0.0,2.56,0.0268668755888939,0.374108165502548,0.0448895953595638,0.147867605090141,4.27099990844727,76.928,0.0,0.0232380870729685,11.9985237121582,5.32544374465942,2.55999994277954,321.396991729736,529.982238769531,0.0,0.142961367964745,0.0,0.0,6.86269426345825,1.32092034816742,0.0,6.6206,13.4320987654321,0.0555555555555556
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,15.9977836608887,32.76,0.0,1.0,0.0,0.326530612244898,0.0379717871546745,0.0,0.0,0.0,-0.861999988555908,16.8258,0.0,0.0703433454036713,11.9970207214355,1.0,0.639999985694885,68.0309982299805,175.477157592773,0.0,0.10469364374876,2.0,1.0,3.65949654579163,0.20412415266037,2.0,-0.6225,3.2,0.2
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%29,0.0,15.9969263076782,82.25,0.150174587965012,5.32544378698225,0.0,2.29072315558802,-0.326041221618652,0.25716707110405,0.0445750132203102,0.0474097840487957,2.11100006103516,58.317,,0.0353563837707043,11.8500003814697,5.32544374465942,2.29072308540344,220.142994880676,298.967010498047,,0.371319651603699,5.0,0.0,4.33389711380005,1.29103946685791,5.0,1.2522,13.4320987654321,0.111111111111111
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%29,0.0544331036508083,16.0000019073486,130.47,0.287457466125488,6.43786982248521,0.512992799282074,3.99583766909469,0.37240868806839,0.474854648113251,0.0568648241460323,0.0589754469692707,1.18900001049042,60.2638,1.0,,11.9962682723999,6.43787002563477,3.99583768844604,244.121994972229,,0.0,0.277987837791443,6.0,0.0,3.36992383003235,1.44570577144623,6.0,2.2374,14.409972299169,0.210526315789474
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%29,0.0,15.9987058639526,82.25,0.0481125228106976,4.02216066481994,0.0,1.77514792899408,-0.339137047529221,0.212378948926926,0.0125000001862645,0.0339611135423183,1.42299997806549,42.921,2.0,0.028369665145874,11.9962921142578,4.02216053009033,1.77514791488647,172.098996162415,306.135467529297,0.0,0.371286273002625,5.0,0.0,4.25452661514282,1.22130084037781,5.0,0.7106,11.0769230769231,0.153846153846154
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,15.9949169158936,49.28,0.102062076330185,3.11111111111111,1.15470051765442,1.8,0.0311528146266937,0.0721687823534012,0.0559016987681389,0.025000000372529,-0.642000019550323,26.4268,1.0,0.0373480170965195,11.8999996185303,3.11111116409302,1.79999995231628,106.063998222351,302.63916015625,1.0,0.124045446515083,3.0,0.0,3.20346641540527,0.20412415266037,3.0,0.0539,6.125,0.125
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,34.9688529968262,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00937795545905828,0.20412415266037,0.0240562614053488,0.0550550147891045,0.409000009298325,40.2768,0.0,0.0491460934281349,11.9935512542725,2.72222232818604,1.70414197444916,135.532997131348,320.409454345703,0.0,0.0744823962450027,2.0,0.0,5.80192375183105,0.760079681873322,2.0,1.5044,7.11111111111111,0.0
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,16.0168170928955,32.67,0.102062076330185,5.61224489795918,1.0,4.0,-0.020195335149765,0.0721687823534012,0.0320750139653683,0.0226804614067078,1.39699995517731,48.571,1.0,0.0335410684347153,11.9989995956421,5.61224508285522,4.0,152.111996650696,403.946624755859,1.0,0.173580422997475,3.0,0.0,3.18645310401917,0.492799282073975,3.0,1.8423,10.0833333333333,0.333333333333333
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,31.9753112792969,62.68,0.368499606847763,5.17479191438763,0.0,2.65927977839335,-0.176460549235344,0.840221405029297,0.133306607604027,0.261664479970932,-2.98799991607666,72.5092,2.0,0.0484579876065254,11.9989995956421,17.40234375,10.3834991455078,339.993993759155,660.654907226562,0.0,0.315759271383286,4.0,0.0,6.27501201629639,8.41408634185791,4.0,3.4588,14.409972299169,0.157894736842105
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%2C15-18H2,0.0,15.9959259033203,138.22,0.148148149251938,5.32525951557093,0.0,2.2032,-0.111594177782536,0.510129749774933,0.0572916679084301,0.13378694653511,-1.60000002384186,77.3986,0.0,0.0656425207853317,11.8999996185303,5.32525968551636,2.20320010185242,256.17999458313,416.599578857422,0.0,0.248650923371315,6.0,0.0,5.89768743515015,1.77215361595154,6.0,0.790800000000001,14.9173553719008,0.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.039283711463213,126.904472351074,38.69,0.151374712586403,3.40828402366864,0.0,1.99111111111111,0.088327907025814,0.267528623342514,0.050458237528801,0.108646027743816,0.722000002861023,45.1808,0.0,0.0378152318298817,11.9963550567627,3.40828394889832,1.99111115932465,246.966996192932,269.60693359375,0.0,0.170067086815834,3.0,3.0,4.20426750183105,0.70412415266037,3.0,0.5437,8.1,0.2
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0441941730678082,15.9959230422974,43.37,0.37359693646431,5.17479191438763,0.0,2.4,0.0136532988399267,0.619346439838409,0.153896108269691,0.218667790293694,1.75199997425079,71.211,0.0,0.0380838811397552,11.8500003814697,5.17479181289673,2.40000009536743,226.169994354248,387.2265625,1.0,0.227203205227852,2.0,0.0,4.40842008590698,1.29794895648956,3.0,3.1085,13.005,0.1
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,15.9979391098022,52.6,0.0833333358168602,15.7889273356401,0.0,10.0535395597858,-0.035453774034977,0.096225045621395,0.0277777779847383,0.0277777779847383,7.65399980545044,113.619,0.0,0.0307781230658293,11.8900003433228,15.7889270782471,10.053539276123,352.259990692139,727.253967285156,0.0,0.295188248157501,4.0,2.0,5.07698106765747,1.15181839466095,4.0,6.43300000000001,26.0357142857143,0.571428571428571
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%29,0.144337564706802,31.9720726013184,105.2,0.234708055853844,4.68,0.0,2.5344,-0.00813751015812159,0.359116762876511,0.172115340828896,0.193159401416779,-0.528999984264374,59.7725,0.0,0.0589109323918819,11.8500003814697,4.67999982833862,2.53439998626709,196.193998336792,390.255981445312,0.0,0.119251184165478,4.0,2.0,5.46138477325439,0.826132595539093,5.0,1.6779,10.5155555555556,0.133333333333333
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%29,0.0360843911767006,31.9720726013184,96.31,0.315235257148743,8.13148283418554,0.0,4.0656,-0.0712273344397545,0.642931520938873,0.113149493932724,0.189652025699615,-0.0810000002384186,93.1562,0.0,0.0408507436513901,11.8900003433228,8.13148307800293,4.06559991836548,326.271994590759,556.706970214844,0.0,0.144396513700485,5.0,1.0,4.86896228790283,1.67072820663452,5.0,3.7654,18.7810650887574,0.192307692307692
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,34.9693794250488,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38199996948242,11.828,0.0,0.0499071180820465,11.999472618103,2.0,0.0,66.4619979858398,171.505767822266,0.0,0.222844421863556,0.0,0.0,2.91849851608276,0.0,0.0,1.1522,3.0,0.0
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%2C2H3,0.0721687823534012,15.995924949646,40.46,0.459775775671005,5.25,0.0,2.11111111111111,0.00659458059817553,1.06862235069275,0.347061187028885,0.712453961372375,3.49300003051758,86.5066,0.0,0.0437849499285221,11.8900003433228,5.25,2.11111116409302,272.217992782593,494.365631103516,0.0,0.131191223859787,2.0,3.0,5.04074144363403,2.3372950553894,2.0,3.6126,15.5232,0.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,34.9739570617676,0.0,0.0,1.75,0.0,2.22222222222222,0.109680347144604,0.0,0.0,0.0,3.88199996948242,40.58,0.0,0.0,11.998706817627,1.75,2.22222232818604,236.739994049072,305.882202148438,0.0,0.357137441635132,0.0,0.0,8.03598403930664,2.5,0.0,3.7268,8.0,0.142857142857143
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,16.0169315338135,72.8,0.0,5.76,1.0,7.0,-0.0204417463392019,0.0,0.0,0.0,-0.377000004053116,33.3525,1.0,0.0396923571825027,11.9989995956421,5.76000022888184,7.0,136.065997123718,244.59489440918,1.0,0.25894421339035,4.0,0.0,3.1184720993042,0.696923434734344,5.0,-0.8703,10.0,0.555555555555556
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,15.9982585906982,40.46,0.0833333358168602,2.52,0.0,1.48760330578512,0.0249763056635857,0.16666667163372,0.0277777779847383,0.0248451996594667,1.08299994468689,29.7716,,0.0677900314331055,11.9963550567627,2.51999998092651,1.48760330677032,104.063997268677,195.154006958008,,0.126760989427567,2.0,0.0,4.70625352859497,0.471404522657394,2.0,1.0978,6.125,0.0
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%2C1-5H3,0.127240225672722,16.0008068084717,97.5,0.383276641368866,9.66686496133254,0.0,4.95074380165289,0.0220991708338261,0.594116032123566,0.225366085767746,0.301487296819687,0.90499997138977,98.5425,0.0,0.0332755111157894,11.996150970459,9.66686534881592,4.95074367523193,350.220991134644,540.663146972656,1.0,0.29699581861496,6.0,4.0,4.9495849609375,2.46021509170532,6.0,1.3419,23.280612244898,0.321428571428571
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%2C1-2H3,0.0441941730678082,15.9959239959717,37.38,0.363402307033539,6.01171875,0.0,2.72,-0.106043800711632,0.623909473419189,0.150477677583694,0.222629010677338,2.67700004577637,78.525,0.0,0.0314273536205292,11.8999996185303,6.01171875,2.72000002861023,250.191993713379,451.043853759766,1.0,0.211797565221786,3.0,0.0,4.90061712265015,1.48877549171448,3.0,3.1572,14.9173553719008,0.136363636363636
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,15.9949178695679,20.23,0.185395404696465,4.48148148148148,0.0,2.26843100189036,-0.00100874260533601,0.190371423959732,0.0598527938127518,0.0423489958047867,2.57100009918213,53.5428,,0.0561859980225563,11.8500003814697,4.48148155212402,2.26843094825745,160.130995750427,351.009399414062,,0.0926062166690826,1.0,0.0,5.38322877883911,0.538451671600342,1.0,3.0592,9.55102040816327,0.0714285714285714
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,34.9693794250488,12.89,0.102062076330185,3.11111111111111,0.0,1.8,-0.046887319535017,0.0721687823534012,0.0248451996594667,0.0175682101398706,0.377000004053116,33.794,0.0,0.0355733260512352,11.9985628128052,3.11111116409302,1.79999995231628,121.525997161865,297.9599609375,0.0,0.117882013320923,1.0,0.0,5.51820087432861,0.20412415266037,1.0,1.8204,6.125,0.125
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%29,0.108260184526443,31.972677230835,158.84,0.454530030488968,5.41311134235172,1.19055080413818,2.49215792320173,-0.21305239200592,0.808083415031433,0.20024074614048,0.313969641923904,-0.757000029087067,66.605,0.0,0.0751915723085403,11.9984607696533,5.41311120986938,2.49215793609619,270.208996772766,417.135528564453,1.0,0.147440418601036,7.0,6.0,4.31329727172852,1.50166130065918,8.0,-0.8317,13.9591836734694,0.0952380952380952
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0456435456871986,16.0061416625977,58.97,0.201184466481209,2.52,1.0,1.25,-0.156677961349487,0.16666667163372,0.0390463136136532,0.0166666675359011,-0.323000013828278,21.6292,1.0,0.0383393242955208,11.9888429641724,2.51999998092651,1.25,112.043997764587,216.231979370117,1.0,0.428372502326965,5.0,0.0,3.06512117385864,0.402368932962418,5.0,0.0579,6.125,0.125
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,31.972677230835,62.65,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.742999970912933,22.3867,0.0,0.0389539785683155,11.9986572265625,1.33333337306976,,70.0960006713867,219.042373657227,0.0,0.109367303550243,2.0,0.0,5.37799692153931,0.577350258827209,2.0,0.9134,4.0,0.0
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%2C1-2H3,0.0,14.0050954818726,50.74,0.151374712586403,6.25,0.0,3.72889417360285,-0.000611513911280781,0.326454192399979,0.0518340393900871,0.0889038145542145,2.45900011062622,70.9464,2.0,0.0380522720515728,11.8500003814697,6.25,3.72889423370361,210.174995422363,500.347686767578,0.0,0.119769714772701,3.0,0.0,5.85982513427734,1.07789754867554,3.0,4.301,13.4320987654321,0.111111111111111
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,15.9969234466553,58.97,0.0,8.59171597633136,1.0,6.12244897959184,-0.166394397616386,0.0,0.0,0.0,2.22900009155273,49.048,1.0,0.0294071510434151,11.8900003433228,8.59171581268311,6.12244892120361,172.098996162415,395.221252441406,1.0,0.362645000219345,5.0,0.0,3.36892461776733,0.402368932962418,5.0,2.3165,13.0,0.666666666666667
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,15.9949178695679,45.56,0.102062076330185,4.0,1.41421353816986,2.28571428571429,-0.0721288770437241,0.0589255653321743,0.0248451996594667,0.0111111113801599,-0.446999996900558,38.435,1.0,0.0327297039330006,11.9885530471802,4.0,2.28571438789368,130.085997581482,397.664031982422,1.0,0.13090854883194,4.0,0.0,3.29023146629333,0.402368932962418,4.0,1.1992,8.1,0.2
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.175606653094292,15.9999399185181,78.13,0.661460280418396,5.5,0.0,2.08284023668639,-0.369152694940567,1.16455733776093,0.285692662000656,0.383012443780899,0.754999995231628,79.6988,0.0,0.0419348329305649,11.8999996185303,5.5,2.08284020423889,300.180992126465,566.459289550781,0.0,0.272886484861374,5.0,5.0,4.98340892791748,1.71298611164093,6.0,2.1272,15.2702331961591,0.037037037037037
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,15.9959173202515,40.46,0.0833333358168602,2.52,0.0,1.8,-0.00383768999017775,0.16666667163372,0.0277777779847383,0.0248451996594667,0.653999984264374,29.7716,0.0,0.0685865804553032,11.8500003814697,2.51999998092651,1.79999995231628,104.063997268677,184.703002929688,0.0,0.120624952018261,2.0,0.0,4.62259387969971,0.577350258827209,2.0,1.0978,6.125,0.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,14.0060987472534,104.08,0.136082768440247,5.10416666666667,0.0,2.83111111111111,0.0145832905545831,0.350732952356339,0.0481125228106976,0.0796118155121803,-0.582000017166138,69.5276,0.0,0.0598325952887535,11.8500003814697,5.10416650772095,2.83111119270325,200.159996032715,406.454437255859,0.0,0.151954084634781,4.0,0.0,5.88872241973877,1.27614235877991,4.0,1.6824,12.4567474048443,0.0588235294117647
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,15.9982576370239,53.31,0.0,2.25,0.0,4.0,-0.0428490415215492,0.0,0.0,0.0,0.497000008821487,17.3645,0.0,0.0659554451704025,11.9966878890991,2.25,4.0,70.0269985198975,155.502395629883,0.0,0.294618487358093,3.0,0.0,3.80779671669006,0.40824830532074,3.0,0.1256,5.0,0.25
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,15.9949169158936,32.67,0.102062076330185,3.11111111111111,1.0,1.8,-0.0211913622915745,0.0721687823534012,0.079056940972805,0.0353553406894207,0.818000018596649,28.9992,1.0,0.0274417325854301,11.8999996185303,3.11111116409302,1.79999995231628,104.067997932434,322.386016845703,1.0,0.0973048061132431,3.0,0.0,3.21393537521362,0.20412415266037,3.0,1.0916,6.125,0.125
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,34.970157623291,51.38,0.0883883461356163,5.77777777777778,0.5,3.27272727272727,-0.089303694665432,0.139419376850128,0.0484365150332451,0.0414355918765068,0.834999978542328,56.6374,0.0,0.0421960763633251,11.9985513687134,5.77777767181396,3.27272725105286,245.968996047974,417.061492919922,1.0,0.32890847325325,4.0,0.0,4.2667441368103,0.946923434734344,4.0,2.2128,12.0714285714286,0.357142857142857
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,16.016996383667,116.88,0.0,4.7603305785124,1.0,4.48,0.00625451374799013,0.0,0.0,0.0,-0.767000019550323,28.55,1.0,0.0750725120306015,11.9989995956421,4.76033067703247,4.48000001907349,142.049997329712,137.332107543945,1.0,0.275792300701141,6.0,0.0,3.24147057533264,0.90824830532074,7.0,-1.7875,10.0,0.444444444444444
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,15.9969253540039,54.37,0.188411757349968,4.59183673469388,0.0,1.86555621653778,-0.0590866655111313,0.416858673095703,0.0674590393900871,0.11022587865591,0.708999991416931,61.4138,0.0,0.0496798157691956,11.8999996185303,4.59183692932129,1.86555624008179,216.150994300842,308.061492919922,0.0,0.250395834445953,3.0,0.0,5.48431921005249,1.13996183872223,3.0,2.1676,12.0554016620499,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.039283711463213,16.0007247924805,33.37,0.102062076330185,2.34375,0.0,1.18518518518519,0.107042357325554,0.102062076330185,0.0277777779847383,0.0124225998297334,0.382999986410141,24.6308,0.0,,11.9939661026001,2.34375,1.1851851940155,92.0529975891113,,0.0,0.169376835227013,1.0,0.0,3.99474692344666,0.20412415266037,2.0,0.7719,5.14285714285714,0.142857142857143
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,15.9982595443726,76.75,0.0,3.06122448979592,1.0,2.66666666666667,-0.0974544435739517,0.0,0.0,0.0,-0.149000003933907,23.9135,1.0,0.0536886006593704,11.9966869354248,3.06122446060181,2.66666674613953,98.0409984588623,173.23876953125,1.0,0.25370928645134,5.0,0.0,3.05924677848816,0.569035589694977,5.0,0.0924,7.0,0.333333333333333
InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.367607325315475,30.973762512207,35.91,1.28617906570435,2.5679012345679,0.0,0.897959183673469,-0.347378015518188,2.73115706443787,0.90119993686676,1.61390435695648,0.188999995589256,49.4511,0.0,0.0296720340847969,11.8900003433228,2.56790113449097,1.22222220897675,197.092997550964,400.000152587891,3.0,0.27582386136055,4.0,3.0,4.74305486679077,1.65688526630402,4.0,1.0205,9.2421875,0.1875
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,15.9982633590698,70.5,0.136082768440247,6.43786982248521,0.0,3.32179930795848,0.0924159958958626,0.310875236988068,0.0481125228106976,0.0714758932590485,0.882000029087067,73.8068,0.0,0.0546862035989761,11.9961957931519,6.43787002563477,3.32179927825928,228.165994644165,462.673736572266,0.0,0.094812586903572,4.0,0.0,4.9990086555481,1.13807117938995,4.0,2.5352,14.409972299169,0.157894736842105
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,15.9949159622192,9.23,0.0,1.63265306122449,0.0,5.33333333333333,0.0154554387554526,0.0,0.0,0.0,1.32000005245209,26.762,0.0,0.0304397791624069,11.8900003433228,1.63265311717987,5.33333349227905,76.0539979934692,272.369567871094,0.0,0.13202939927578,1.0,0.0,4.65437078475952,1.56066012382507,1.0,1.4313,6.0,0.2
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,12.1100368499756,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,1.84800004959106,20.488,0.0,0.0254078172147274,11.8900003433228,1.33333337306976,,48.0439987182617,259.706756591797,0.0,0.048163253813982,0.0,0.0,5.170485496521,0.577350258827209,0.0,1.5824,4.0,0.0
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,15.9987049102783,85.52,0.0,11.2276543209877,1.41421353816986,6.29250891795482,-0.0298642683774233,0.0,0.0,0.0,-0.633000016212463,113.6921,2.0,0.036894403398037,11.9963998794556,6.69421482086182,4.44444465637207,385.264989852905,361.454010009766,1.0,0.236346185207367,3.0,0.0,3.34167456626892,0.402368932962418,5.0,3.2934,24.638671875,0.25
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,15.9987049102783,85.49,0.0,6.69421487603306,1.41421353816986,4.44444444444444,-0.0298642683774233,0.0,0.0,0.0,-0.633000016212463,40.1916,2.0,0.0482139587402344,11.9963998794556,6.69421482086182,4.44444465637207,150.072997093201,244.627349853516,1.0,0.236346185207367,6.0,0.0,3.34167456626892,0.402368932962418,6.0,-0.104,11.0,0.5
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,15.9982604980469,18.46,0.0680413842201233,5.671875,0.0,3.0,0.15249215066433,0.144337564706802,0.0240562614053488,0.0366521999239922,2.54399991035461,53.447,0.0,0.0419102534651756,11.9962329864502,5.671875,3.0,164.118995666504,423.417907714844,0.0,0.106572493910789,2.0,0.0,4.86938667297363,0.537457466125488,2.0,2.4323,11.0769230769231,0.307692307692308
InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0,15.9959239959717,45.82,0.234708055853844,4.77685950413223,0.0,1.9192003331945,-0.0115081313997507,0.556452393531799,0.0865562632679939,0.171763509511948,6.95699977874756,78.968,0.0,0.0289503876119852,11.8500003814697,4.77685928344727,1.91920030117035,238.180994033813,514.6240234375,0.0,0.162157222628593,2.0,0.0,3.94892573356628,1.327721118927,0.0,5.0154,12.7190082644628,0.0454545454545455
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0793816149234772,15.9999418258667,78.13,0.522165536880493,6.02055164954029,0.0,2.33333333333333,-0.480904787778854,1.01781952381134,0.166238144040108,0.245645403862,1.65199995040894,85.5888,0.0,0.0516677685081959,11.8999996185303,6.02055168151855,2.33333325386047,312.19199180603,582.509033203125,0.0,0.260079950094223,5.0,2.0,5.18460464477539,1.70031785964966,6.0,3.0064,16.1938775510204,0.0357142857142857
InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,16.0168724060059,65.34,0.0,4.79289940828402,2.0,2.84444444444444,-0.023014223203063,0.0,0.0,0.0,-0.153999999165535,34.9134,2.0,0.0274730417877436,11.9989995956421,4.79289960861206,2.84444451332092,148.080997467041,358.461242675781,2.0,0.173792064189911,6.0,0.0,3.29763245582581,0.40824830532074,6.0,0.2327,9.09090909090909,0.181818181818182
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,15.9979295730591,106.62,0.102062076330185,8.16326530612245,0.0,6.47933884297521,-0.103510238230228,0.0589255653321743,0.0320750139653683,0.0185185186564922,2.32599997520447,61.798,0.0,0.0607352890074253,11.8500003814697,8.16326522827148,6.47933864593506,224.130994796753,283.159606933594,0.0,0.276499420404434,6.0,1.0,4.29689455032349,1.14982986450195,6.0,1.789,15.0588235294118,0.411764705882353
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,34.9698524475098,55.05,0.151374712586403,6.43786982248521,0.0,3.99583766909469,0.0108154136687517,0.291233360767365,0.0518340393900871,0.0881382301449776,4.76300001144409,71.8,0.0,0.0261617004871368,11.8500003814697,6.43787002563477,3.99583768844604,277.041993141174,549.054443359375,0.0,0.219878777861595,3.0,0.0,3.56416296958923,1.39516818523407,1.0,5.2171,14.409972299169,0.157894736842105
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,15.9982614517212,76.75,0.0,6.69421487603306,1.0,5.28925619834711,-0.0830141082406044,0.0,0.0,0.0,1.76999998092651,42.3815,1.0,0.046171747148037,11.9963550567627,6.69421482086182,5.28925609588623,146.084997177124,298.518188476562,1.0,0.253987193107605,5.0,0.0,3.35397243499756,0.5,5.0,1.6528,11.0,0.6
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,15.9982604980469,67.77,0.0883883461356163,4.296875,0.0,2.77777777777778,0.00916536804288626,0.125,0.0883883461356163,0.125,1.39100003242493,45.7176,0.0,0.0462884530425072,11.9962692260742,4.296875,2.77777767181396,154.103996276855,273.029266357422,0.0,0.279297709465027,1.0,0.0,4.12540102005005,1.11535501480103,2.0,-0.6812,10.0833333333333,0.25
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,15.9977855682373,26.3,0.151374712586403,3.1640625,0.0,1.6,-0.0294161457568407,0.282117545604706,0.0532932952046394,0.0708615332841873,0.76800000667572,40.398,0.0,0.0508715733885765,11.9967565536499,3.1640625,1.60000002384186,140.096996307373,277.593078613281,0.0,0.266850382089615,2.0,0.0,4.12385606765747,0.622008442878723,2.0,1.5382,7.63888888888889,0.0
InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,15.9949188232422,32.59,0.185395404696465,6.07438016528926,0.0,3.76923076923077,-0.00085377017967403,0.165963649749756,0.0598527938127518,0.0423489958047867,2.74399995803833,67.2758,1.0,0.0470606684684753,11.8500003814697,6.07438039779663,3.76923084259033,198.159995079041,482.021484375,0.0,0.137399479746819,2.0,0.0,4.73535633087158,0.945705771446228,2.0,3.9615,12.4567474048443,0.117647058823529
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,34.9688529968262,89.75,0.0680413842201233,6.07438016528926,0.0,4.81663516068053,-0.34142929315567,0.164266422390938,0.020833333954215,0.0433563962578773,0.544000029563904,60.8114,1.0,0.0326629541814327,11.9530153274536,6.07438039779663,4.81663513183594,227.593996047974,461.203277587891,0.0,0.306596636772156,5.0,2.0,4.4922046661377,1.90403020381927,5.0,1.09278,14.0625,0.1875
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.079056940972805,31.9720726013184,125.0,0.234708055853844,5.55765595463138,0.288675129413605,3.02972651605232,-0.0191033855080605,0.323895931243896,0.106834717094898,0.114541046321392,2.20499992370605,64.1821,0.0,0.0501857027411461,11.9989995956421,5.55765581130981,3.02972650527954,228.191997528076,431.576751708984,0.0,0.191225305199623,5.0,2.0,3.58039736747742,1.03745746612549,4.0,2.5271,12.4567474048443,0.176470588235294
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,16.0174407958984,165.15,0.0,8.18685121107266,0.0,10.2857142857143,0.00772737246006727,0.0,0.0,0.0,0.976000010967255,44.263,0.0,0.0348900444805622,11.9989995956421,8.18685150146484,10.2857141494751,222.044995307922,422.764953613281,0.0,0.286354571580887,9.0,1.0,2.76168203353882,1.42886900901794,0.0,0.5495,15.0,0.571428571428571
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%29,0.0,31.97438621521,204.42,0.416666656732559,18.2975156226185,0.0,11.52,-0.0123328743502498,0.483413755893707,0.143186122179031,0.182125136256218,0.791000008583069,191.9459,0.0,0.034309558570385,11.9989995956421,18.2975158691406,11.5200004577637,712.612988471985,1206.52038574219,2.0,0.315474957227707,7.0,1.0,6.05255746841431,6.21711492538452,10.0,7.0693,42.1487603305785,0.236363636363636
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,78.91943359375,0.0,0.0,3.2,0.0,3.0,-0.00328892027027905,0.0,0.0,0.0,3.0550000667572,37.229,0.0,0.0182696804404259,11.9988794326782,3.20000004768372,3.0,231.293996810913,312.607696533203,0.0,0.102133847773075,0.0,1.0,6.09799766540527,0.288675129413605,0.0,2.3836,6.0,0.4
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,16.0168724060059,65.34,0.0833333358168602,4.0,2.30940103530884,2.28571428571429,-0.100789979100227,0.117851130664349,0.0500000007450581,0.0447213612496853,-0.017000000923872,30.0464,2.0,0.0277287382632494,11.9989995956421,4.0,2.28571438789368,136.069997787476,341.895812988281,2.0,0.1746636480093,6.0,0.0,3.22278666496277,0.40824830532074,6.0,0.1902,8.1,0.2
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,0.0,15.9979286193848,74.6,0.17311979830265,4.83555555555556,0.0,1.98347107438017,-0.104478187859058,0.462436646223068,0.0637375190854073,0.116054050624371,0.206000000238419,63.0786,0.0,0.0559087693691254,11.8999996185303,4.83555555343628,1.98347103595734,232.149993896484,292.246032714844,0.0,0.252414166927338,4.0,0.0,5.49807024002075,1.35069239139557,4.0,1.8732,13.005,0.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,19.0001316070557,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.08800005912781,11.305,0.0,0.0424613542854786,11.9978256225586,2.0,0.0,43.019998550415,152.387893676758,0.0,0.116314359009266,0.0,0.0,2.7268283367157,0.0,0.0,1.0994,3.0,0.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.079056940972805,16.0059261322021,20.31,0.201184466481209,2.52,0.0,1.25,-0.0361551567912102,0.16666667163372,0.0779184103012085,0.0509087592363358,0.282999992370605,28.9242,0.0,0.0350881107151508,11.9886980056763,2.51999998092651,1.25,102.071997642517,279.514892578125,1.0,0.284700840711594,2.0,0.0,4.43168687820435,0.402368932962418,2.0,0.6902,6.125,0.125
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0883883461356163,31.9733581542969,79.93,0.315641134977341,2.56,0.0,1.2409972299169,-0.00359984207898378,0.398271471261978,0.248425260186195,0.27322855591774,1.20200002193451,46.872,0.0,0.0378949902951717,11.9985752105713,2.55999994277954,1.24099719524384,162.218000411987,335.716766357422,0.0,0.147934168577194,2.0,1.0,7.1883978843689,0.622008442878723,3.0,2.585,6.69421487603306,0.0
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,0.0,34.9739608764648,54.57,0.0,10.6875,0.0,7.55555555555556,0.154575809836388,0.0,0.0,0.0,4.01100015640259,86.5455,0.0,0.0431457199156284,11.9985370635986,10.6875,7.55555534362793,415.786991119385,594.933776855469,0.0,0.455063730478287,4.0,3.0,4.36599159240723,1.5391491651535,4.0,4.6829,20.0,0.631578947368421
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%2C1-3H3,0.0,15.9999551773071,78.9,0.0,25.1036734693878,0.0,23.5102040816327,0.157544001936913,0.0,0.0,0.0,9.63399982452393,131.926,0.0,0.0258431695401669,11.8900003433228,25.1036739349365,23.5102043151855,420.290988922119,833.716247558594,0.0,0.263991564512253,6.0,1.0,4.43016862869263,1.07014954090118,6.0,7.06610000000001,33.0,0.8125
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,14.0040874481201,52.04,0.16666667163372,5.36507936507936,0.0,3.5,0.00160848628729582,0.284517794847488,0.0555555559694767,0.0713587254285812,0.924000024795532,64.5148,0.0,0.0536118410527706,11.8500003814697,5.36507940292358,3.5,184.156995773315,455.231872558594,0.0,0.0998508855700493,2.0,0.0,5.58554124832153,0.98559856414795,2.0,2.4418,11.484375,0.125
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,16.0168724060059,52.9,0.0,5.76,1.0,5.53086419753086,0.0171087086200714,0.0,0.0,0.0,0.090999998152256,39.2458,1.0,0.0329204872250557,11.9989995956421,5.76000022888184,5.53086423873901,132.077997207642,318.112091064453,1.0,0.174011617898941,4.0,1.0,3.35624957084656,0.61237245798111,4.0,0.5366,10.0,0.555555555555556
InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.0721687823534012,15.9969301223755,57.53,0.453541606664658,5.49728395061728,0.0,2.26420138115393,-0.082124724984169,1.1479287147522,0.401619553565979,0.942852556705475,5.11899995803833,93.4526,0.0,0.0431801825761795,11.8900003433228,5.49728393554688,2.26420140266418,300.2279920578,429.510009765625,0.0,0.160987168550491,3.0,4.0,4.88134479522705,3.19566488265991,3.0,4.401,17.4156378600823,0.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,34.9688529968262,106.47,0.136082768440247,8.02222222222222,0.0,5.28979591836735,-0.148052766919136,0.348461717367172,0.0535190440714359,0.141539007425308,1.17999994754791,81.1542,1.0,0.0366927608847618,11.8900003433228,8.0222225189209,5.28979587554932,309.692995071411,460.402862548828,0.0,0.269032299518585,4.0,2.0,4.30402994155884,1.69999074935913,5.0,1.7543,17.3553719008264,0.181818181818182
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,14.0040864944458,24.06,0.20412415266037,5.77777777777778,0.0,3.59183673469388,-0.00110895384568721,0.144337564706802,0.0641500279307365,0.0320750139653683,2.37599992752075,60.1294,0.0,0.0421653464436531,11.8500003814697,5.77777767181396,3.59183669090271,172.14599609375,412.543731689453,0.0,0.098812185227871,2.0,0.0,6.54538106918335,0.40824830532074,2.0,3.1256,10.5155555555556,0.2
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0279508493840694,14.0040884017944,30.95,0.378179311752319,4.3491124260355,0.0,1.76454293628809,0.00149461149703711,0.731359124183655,0.136147990822792,0.220315843820572,2.05100011825562,69.5304,0.0,0.0391954369843006,11.8500003814697,4.34911251068115,1.76454293727875,196.167995452881,459.930633544922,0.0,0.148732721805573,1.0,0.0,5.90457057952881,0.969088971614838,2.0,3.3966,11.1111111111111,0.0555555555555556
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.102062076330185,15.9974174499512,9.23,0.0,1.44,0.0,0.64,0.0,0.0,0.0,0.0,0.526000022888184,20.053,0.0,0.0356970131397247,11.9969358444214,1.44000005722046,0.639999985694885,64.0429983139038,255.99739074707,0.0,0.0694901272654533,1.0,0.0,4.99268484115601,0.0,1.0,0.7968,3.2,0.0
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,16.0009727478027,32.59,0.0,2.25,0.0,4.0,-0.00618324382230639,0.0,0.0,0.0,0.428000003099442,20.5695,1.0,0.0577584430575371,11.9989995956421,2.25,4.0,66.0389986038208,208.887435913086,0.0,0.0393531024456024,2.0,0.0,3.64514303207397,0.40824830532074,2.0,0.8564,5.0,0.0
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,,73.46,0.0,2.25,0.0,4.0,0.0252034142613411,0.0,0.0,0.0,-0.968999981880188,19.0511,0.0,0.0510131791234016,,2.25,4.0,72.0229988098145,213.768127441406,0.0,,2.0,0.0,,0.40824830532074,0.0,-1.0143,5.0,0.25
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,16.0168743133545,65.26,0.0,9.55102040816327,1.41421353816986,7.04,-0.123417653143406,0.0,0.0,0.0,2.3529999256134,57.2478,2.0,0.0331658534705639,11.9989995956421,9.55102062225342,7.03999996185303,182.11799621582,413.812896728516,1.0,0.236313298344612,5.0,0.0,3.45978689193726,0.402368932962418,5.0,2.484,14.0,0.615384615384615
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,15.996922492981,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,0.00350089464336634,0.175366476178169,0.0240562614053488,0.0354054644703865,1.11899995803833,41.3412,0.0,0.0514527298510075,11.8500003814697,3.59999990463257,2.21453285217285,148.076996803284,263.210906982422,0.0,0.256013810634613,4.0,0.0,3.57342195510864,0.971404492855072,2.0,1.4058,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,15.9979314804077,79.96,0.175925925374031,5.65289256198347,0.0,2.390625,-0.0187786258757114,0.422030478715897,0.0642361119389534,0.12639494240284,3.65100002288818,73.308,0.0,0.0252295304089785,11.8500003814697,5.65289258956909,2.390625,258.167993545532,700.202453613281,0.0,0.228846684098244,4.0,0.0,4.09287118911743,1.58440625667572,2.0,3.2018,14.9173553719008,0.0454545454545455
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,31.9720726013184,94.56,0.16666667163372,5.32544378698225,0.0,3.0625,0.00279146619141102,0.25,0.0555555559694767,0.0802477896213531,-0.99099999666214,67.2048,0.0,0.0477287136018276,11.8500003814697,5.32544374465942,3.0625,236.210996627808,403.948425292969,0.0,0.206726923584938,4.0,0.0,5.74297857284546,1.77670896053314,4.0,2.7646,13.4320987654321,0.111111111111111
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,15.9979419708252,20.23,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800999999046326,21.9718,0.0,0.0325346887111664,11.9964618682861,1.0,,64.0429983139038,252.501098632812,0.0,0.0826524198055267,1.0,0.0,4.57643604278564,2.0,1.0,0.7772,5.0,0.0
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%29,0.122409038245678,31.9720726013184,139.73,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.171102777123451,0.435857951641083,0.123244717717171,0.120738692581654,1.38399994373322,48.8434,0.0,0.0570211596786976,11.9989995956421,4.24489784240723,2.34319519996643,208.157998085022,361.178039550781,0.0,0.277925908565521,4.0,1.0,3.43675518035889,1.12200844287872,4.0,1.6421,10.5155555555556,0.133333333333333
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%29,0.0372678004205227,34.9688529968262,71.36,0.38864454627037,8.34714003944773,0.0,4.13527945888216,-0.00458543980494142,0.748911738395691,0.177121207118034,0.298699021339417,1.4539999961853,93.805,0.0,0.0409215465188026,11.8500003814697,8.34714031219482,4.13527965545654,341.664991378784,599.863403320312,1.0,0.259658724069595,3.0,2.0,4.19433736801147,1.97197377681732,5.0,2.5926,19.7530864197531,0.185185185185185
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%2C1-2H3,0.0,14.0040893554688,52.04,0.136082768440247,5.76,0.0,3.48444444444444,-0.00644512753933668,0.368390560150146,0.0481125228106976,0.109910994768143,1.28600001335144,73.9888,0.0,0.0416624136269093,11.8500003814697,5.76000022888184,3.48444437980652,208.178995132446,445.166015625,0.0,0.107152797281742,2.0,0.0,5.90482807159424,1.35105729103088,2.0,3.0586,13.4320987654321,0.111111111111111
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%29,0.0340206921100616,31.9720726013184,140.24,0.293633610010147,11.0394808004327,0.0,7.5712,-0.0776382759213448,0.5838942527771,0.0920459628105164,0.169249266386032,0.456000000238419,115.3806,1.0,0.0420073419809341,11.9961462020874,11.0394811630249,7.57119989395142,386.330993652344,660.240783691406,0.0,0.150195389986038,5.0,2.0,5.59582328796387,2.81377935409546,6.0,2.3136,23.6586888657648,0.258064516129032
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0416666679084301,14.0050926208496,55.43,0.350916475057602,3.7856,0.0,1.64571428571429,-0.0541762560606003,0.691662490367889,0.163430035114288,0.286269396543503,0.953999996185303,60.7471,0.0,0.053213682025671,11.8999996185303,3.78559994697571,1.6457142829895,186.152996063232,397.396850585938,0.0,0.0990799516439438,1.0,3.0,5.6653847694397,1.10490465164185,1.0,2.4371,10.1730103806228,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,14.0095205307007,30.33,0.16666667163372,7.31985731272295,0.0,4.25,0.0107605876401067,0.19245009124279,0.0555555559694767,0.0526229776442051,2.47399997711182,87.4687,0.0,0.0375653170049191,11.9933195114136,7.31985712051392,4.25,246.20799446106,577.32470703125,2.0,0.0691192895174026,3.0,0.0,6.01162242889404,1.52578341960907,3.0,3.2348,16.3718820861678,0.19047619047619
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,16.0168704986572,49.74,0.0,3.9375,1.0,5.0,0.0175745915621519,0.0,0.0,0.0,-0.628000020980835,29.106,1.0,0.0272131413221359,11.9989995956421,3.9375,5.0,108.055997848511,306.290740966797,1.0,0.173635452985764,4.0,0.0,3.08642506599426,0.696923434734344,4.0,0.1886,8.0,0.428571428571429
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,14.0030784606934,26.02,0.0555555559694767,2.93877551020408,0.0,1.75,-0.00885003712028265,0.222222223877907,0.020833333954215,0.0745281279087067,1.28900003433228,45.0654,0.0,0.0317346081137657,11.8500003814697,2.93877553939819,1.75,122.105997085571,354.082153320312,0.0,0.106902748346329,1.0,0.0,6.11449337005615,0.952529728412628,1.0,2.194,8.1,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0441941730678082,14.1031160354614,68.32,0.144337564706802,1.63265306122449,0.0,0.979591836734694,-0.0119623141363263,0.0,0.0220970865339041,0.0,0.347000002861023,18.7931,0.0,0.0899671390652657,11.9989995956421,1.63265311717987,0.979591846466064,80.0499992370605,230.564193725586,0.0,0.159928798675537,2.0,0.0,4.82612133026123,0.288675129413605,2.0,-0.7827,4.16666666666667,0.0
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%2C7H2,0.0,14.014349937439,45.82,0.102062076330185,4.3491124260355,0.0,1.96604938271605,0.0748677253723145,0.0721687823534012,0.0248451996594667,0.0124225998297334,-0.400000005960464,63.506,0.0,0.0616317167878151,11.9885540008545,3.11111116409302,1.79999995231628,202.147994995117,232.228561401367,0.0,0.172560930252075,2.0,0.0,4.05721569061279,0.20412415266037,0.0,3.6892,11.1111111111111,0.0555555555555556
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,34.9720077514648,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.86400008201599,26.143,0.0,0.0172165986150503,11.999472618103,1.0,,153.822996139526,285.407409667969,0.0,0.399312883615494,0.0,0.0,6.91758489608765,2.0,0.0,2.5529,5.0,0.0
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%29,0.0288675129413605,,145.87,0.219821989536285,5.55765595463138,0.81649661064148,4.42361111111111,0.208081766963005,0.322104275226593,0.0621898733079433,0.0674257501959801,-1.21200001239777,50.7175,0.0,0.0475170984864235,,5.55765581130981,4.42361116409302,241.054996490479,270.699127197266,0.0,,5.0,0.0,,2.4018611907959,6.0,1.6086,14.0625,0.3125
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.0,14.0095186233521,27.96,0.16666667163372,6.9632,0.365148365497589,4.56599286563615,-0.00216462020762265,0.249296993017197,0.0555555559694767,0.0650455802679062,3.51500010490417,76.124,2.0,0.0308750607073307,11.9933423995972,6.96320009231567,4.56599283218384,222.185995101929,590.517517089844,1.0,0.0874139219522476,3.0,0.0,5.97079133987427,1.1969233751297,3.0,4.4764,14.409972299169,0.157894736842105
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,16.0169982910156,91.64,0.0680413842201233,4.48148148148148,0.0,2.72108843537415,-0.00685753207653761,0.146608799695969,0.0240562614053488,0.0455728359520435,2.68199992179871,48.823,,0.0197377298027277,11.9989995956421,4.48148155212402,2.72108840942383,176.086996078491,393.0615234375,,0.175847336649895,4.0,0.0,3.59882807731628,1.20511829853058,0.0,2.8578,11.0769230769231,0.153846153846154
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0,15.9987077713013,77.3,0.0680413842201233,6.25,0.0,5.0176,0.0168394390493631,0.155437618494034,0.0240562614053488,0.0416575223207474,0.46900001168251,67.6688,0.0,0.0583895929157734,11.9962062835693,6.25,5.01760005950928,218.146994590759,400.840026855469,0.0,0.0966725125908852,3.0,1.0,4.50109481811523,2.36539793014526,3.0,0.279800000000001,15.0588235294118,0.294117647058824
InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,34.9693794250488,12.53,0.0,1.0,0.0,0.326530612244898,0.0275864638388157,0.0,0.0,0.0,0.611999988555908,20.46,0.0,0.0443583391606808,11.9986352920532,1.0,0.639999985694885,87.4849977493286,330.974975585938,0.0,0.119368709623814,1.0,1.0,4.68374300003052,0.20412415266037,1.0,0.624,3.2,0.2
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%29,0.182574182748795,16.010555267334,373.94,0.420313686132431,33.2376543209877,2.99563217163086,17.3600968847432,1.33364951610565,0.987238585948944,0.252492874860764,0.409390330314636,1.51999998092651,313.7822,4.0,,11.9960718154907,33.2376556396484,17.3600959777832,1168.74997329712,,6.0,0.281885534524918,27.0,19.0,5.48221683502197,8.23192310333252,28.0,2.05439999999999,77.353515625,0.0833333333333333
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,3.9375,0.0,2.8125,-0.0154998060315847,0.0,0.0,0.0,1.442999958992,33.532,0.0,0.0185564942657948,11.9989995956421,3.9375,2.8125,106.059997558594,346.704071044922,0.0,0.170788168907166,2.0,1.0,3.46347570419312,0.5,0.0,1.9749,8.0,0.428571428571429
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,16.0168704986572,38.66,0.0,4.16666666666667,0.0,6.0,-0.0186936315149069,0.0,0.0,0.0,1.92999994754791,26.585,1.0,0.0335396826267242,11.9989995956421,4.16666650772095,6.0,94.0489978790283,305.902008056641,0.0,0.229499146342278,3.0,1.0,2.50732326507568,0.40824830532074,1.0,1.3404,7.0,0.5
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%2C1-2H3,0.0,15.9949207305908,53.42,0.16666667163372,8.44444444444444,0.80820620059967,5.05785123966942,-0.0683171004056931,0.249296993017197,0.0758903026580811,0.0660036280751228,3.03699994087219,81.715,2.0,0.034320455044508,11.8999996185303,8.44444465637207,5.05785131454468,252.191994667053,574.303405761719,1.0,0.138562694191933,4.0,0.0,4.17220067977905,1.03025674819946,4.0,3.5816,16.3718820861678,0.238095238095238
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,15.9959239959717,30.21,0.151374712586403,3.1640625,0.0,1.6,-0.00545046851038933,0.286596477031708,0.0518340393900871,0.0656057596206665,2.06800007820129,42.484,0.0,0.0443980284035206,11.8500003814697,7.69526624679565,4.5,140.096996307373,566.49365234375,0.0,0.102096647024155,1.0,0.0,4.87375020980835,1.03025674819946,2.0,1.793,7.63888888888889,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,34.9729766845703,20.23,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0553342513740063,0.222222223877907,0.015625,0.0955731347203255,3.61999988555908,53.1568,,0.0349247679114342,11.9985628128052,3.3950617313385,1.5625,265.329993247986,404.503295898438,,0.171827271580696,1.0,0.0,6.18343162536621,1.15470051765442,1.0,4.6592,10.0833333333333,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,12.1502704620361,0.0,0.307846754789352,4.75,0.0,1.82082644628099,0.0,0.675262272357941,0.111542902886868,0.208587795495987,5.95599985122681,87.652,0.0,0.0346421413123608,11.8500003814697,4.75,1.82082641124725,240.219993591309,473.053253173828,0.0,0.148047715425491,0.0,0.0,7.21006488800049,1.16105437278748,0.0,5.7372,12.5347222222222,0.0
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,31.9733581542969,83.27,0.0555555559694767,3.6,1.0,1.97530864197531,-0.0600733235478401,0.205950379371643,0.129099443554878,0.445033371448517,1.8289999961853,48.9822,1.0,0.0205419715493917,11.9985847473145,3.59999990463257,1.9753086566925,180.213000297546,358.642669677734,1.0,0.0962210297584534,5.0,3.0,4.00485706329346,0.896162390708923,5.0,2.4257,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,12.1101551055908,0.0,0.0833333358168602,3.40828402366864,0.0,2.28571428571429,0.001416519517079,0.131445854902267,0.0589255653321743,0.0883883461356163,3.72900009155273,45.912,0.0,0.0278005301952362,11.8900003433228,3.40828394889832,2.28571438789368,120.109996795654,386.711883544922,0.0,0.0513339079916477,0.0,1.0,6.18956470489502,0.788675129413605,0.0,3.3089,8.1,0.1
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,12.0714285714286,1.0,11.9289940828402,-0.0256960652768612,0.0,0.0,0.0,5.05800008773804,65.652,1.0,0.0248324573040009,11.9989995956421,12.0714282989502,11.928994178772,188.144995689392,579.041748046875,1.0,0.173600748181343,3.0,0.0,3.14548277854919,0.288675129413605,3.0,4.1304,15.0,0.785714285714286
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,31.9730739593506,172.62,0.181443691253662,8.859375,0.0,5.43751795461074,-0.146365493535995,0.469878643751144,0.0661547183990479,0.158829405903816,-0.305999994277954,103.2505,1.0,0.0279539786279202,11.8500003814697,8.859375,5.43751811981201,420.338994026184,714.744995117188,0.0,0.299098193645477,7.0,0.0,6.09752416610718,4.316565990448,9.0,3.6541,23.6586888657648,0.129032258064516
InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.142258897423744,16.006893157959,106.87,0.457630306482315,8.02469135802469,0.0,4.02472453641494,0.249525681138039,0.705784499645233,0.182282716035843,0.24728998541832,0.0799999982118607,92.4687,0.0,0.034221462905407,11.9884271621704,8.02469158172607,4.30221223831177,354.20899105072,460.350311279297,1.0,0.297695606946945,7.0,3.0,5.12828254699707,3.06601619720459,7.0,0.372800000000001,21.7027348394768,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,4.83950617283951,0.0,3.55555555555556,-0.0075646466575563,0.0,0.0,0.0,2.0699999332428,37.827,0.0,0.0202389992773533,11.9989995956421,4.83950614929199,3.55555558204651,118.070997238159,348.616973876953,0.0,0.190624639391899,2.0,0.0,3.63411474227905,0.5,0.0,2.4902,9.0,0.375
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,34.9729766845703,9.23,0.0370370373129845,4.02216066481994,0.0,1.77514792899408,-0.00238782679662108,0.211374327540398,0.015625,0.0949643030762672,3.94099998474121,58.044,0.0,0.0232744496315718,11.9985513687134,4.02216053009033,1.77514791488647,277.340992927551,403.966552734375,0.0,0.172318279743195,1.0,0.0,5.45521450042725,1.09833323955536,1.0,4.9622,11.0769230769231,0.0769230769230769
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,78.9233703613281,54.57,0.0,10.6875,0.0,9.5625,-0.225339785218239,0.0,0.0,0.0,5.55000019073486,104.9895,0.0,0.0365833006799221,11.9988422393799,10.6875,9.5625,682.492992401123,701.250549316406,0.0,0.454091250896454,4.0,3.0,4.27224493026733,1.79280209541321,4.0,5.6195,20.0,0.631578947368421
InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.144337564706802,31.9720706939697,85.75,0.201184466481209,4.0,0.0,2.6508875739645,0.104608587920666,0.142258897423744,0.216506347060204,0.104443646967411,1.39199995994568,41.5945,1.0,0.0577629804611206,11.9964008331299,4.0,2.65088748931885,150.14199924469,287.073486328125,0.0,0.163906037807465,4.0,2.0,4.01960706710815,0.492799282073975,5.0,1.3647,8.1,0.2
InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.0721687823534012,16.0060291290283,37.3,0.428855359554291,4.74687705456936,0.0,1.92627824019025,0.00141182879451662,0.974374115467072,0.327493518590927,0.701946496963501,3.03500008583069,82.7168,0.0,0.0314736180007458,11.9884271621704,4.74687719345093,1.92627823352814,260.206993103027,426.625030517578,0.0,0.223419904708862,2.0,4.0,5.22660779953003,2.39445400238037,2.0,3.8792,14.5833333333333,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,14.0092802047729,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.0151079334318638,0.20412415266037,0.0240562614053488,0.0518340393900871,0.0130000002682209,40.0038,0.0,0.0540853552520275,11.9935121536255,2.72222232818604,1.70414197444916,112.090997695923,294.887359619141,0.0,0.0511917434632778,2.0,0.0,5.62202215194702,0.760079681873322,2.0,1.1594,7.11111111111111,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,15.9977836608887,18.46,0.125,2.22222222222222,0.0,1.33333333333333,0.181732878088951,0.0,0.0416666679084301,0.0,-0.379999995231628,21.638,0.0,0.0487087555229664,11.9969358444214,2.22222232818604,1.33333337306976,80.0419979095459,204.203659057617,0.0,0.0921870470046997,2.0,0.0,5.14009809494019,0.0,2.0,0.0332,4.16666666666667,0.0
InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,18.998405456543,32.59,0.16666667163372,6.25,0.0,4.0,-0.00164225057233125,0.23848395049572,0.0555555559694767,0.0506993904709816,1.80499994754791,67.2338,1.0,0.0371652580797672,11.8500003814697,6.25,4.0,217.157994270325,401.307647705078,0.0,0.137534394860268,2.0,0.0,4.0443320274353,1.23438096046448,2.0,4.1006,13.4320987654321,0.111111111111111
InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,15.9949178695679,32.67,0.102062076330185,4.0,1.0,2.28571428571429,-0.0200254693627357,0.0589255653321743,0.0320750139653683,0.0143443830311298,0.620999991893768,40.64,1.0,0.0307677891105413,11.8500003814697,4.0,2.28571438789368,128.089997291565,387.295654296875,1.0,0.0992481783032417,3.0,0.0,3.33191919326782,0.402368932962418,3.0,1.8042,8.1,0.2
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%29,0.069376029074192,15.9989347457886,124.22,0.411866188049316,5.76,1.33748066425323,3.48444444444444,0.116700418293476,0.523541152477264,0.0809129029512405,0.0591005310416222,0.880999982357025,52.2612,2.0,0.0574642196297646,11.8999996185303,5.76000022888184,3.48444437980652,232.110995292664,349.262390136719,1.0,0.34438556432724,7.0,0.0,3.3716356754303,1.39516818523407,6.0,0.8105,13.4320987654321,0.166666666666667
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,31.9720726013184,50.93,0.70710676908493,1.83673469387755,0.0,0.587695133149679,-0.274789959192276,2.00969266891479,1.13841998577118,3.33132171630859,0.759999990463257,42.5706,0.0,0.0341254360973835,11.9945430755615,1.83673465251923,0.87791496515274,177.128000259399,392.221221923828,3.0,0.121336556971073,4.0,0.0,6.52089977264404,1.02923774719238,4.0,0.622,6.50887573964497,0.230769230769231
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%29,0.0952579379081726,31.9720726013184,145.57,0.287457466125488,5.76,0.504717230796814,3.48444444444444,0.153337508440018,0.464041620492935,0.0902296081185341,0.106034249067307,1.28699994087219,61.8308,2.0,0.0510121583938599,11.9962921142578,5.76000022888184,3.48444437980652,248.178997039795,467.89892578125,0.0,0.277969568967819,6.0,0.0,3.45917582511902,1.44570577144623,6.0,2.8374,13.4320987654321,0.166666666666667
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%2C17H2,0.0,15.9959239959717,52.32,0.185395404696465,8.3232,0.0,5.12,-0.101462237536907,0.203614637255669,0.0598527938127518,0.0484449155628681,3.10800004005432,76.6129,0.0,0.0467521473765373,11.8500003814697,8.32320022583008,5.11999988555908,238.180994033813,464.954345703125,0.0,0.295127302408218,3.0,0.0,4.8484673500061,0.811611413955688,3.0,3.139,15.39,0.25
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,16.0169315338135,55.05,0.0833333358168602,4.13265306122449,0.0,2.21453287197232,0.00772737246006727,0.107038088142872,0.0277777779847383,0.0237628296017647,2.23900008201599,41.816,0.0,0.0348900444805622,11.9989995956421,8.18685150146484,10.2857141494751,146.080996513367,422.764953613281,0.0,0.189124897122383,3.0,1.0,3.60853624343872,0.636082768440247,1.0,2.1266,9.09090909090909,0.181818181818182
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,18.998405456543,32.67,0.0833333358168602,4.13265306122449,1.0,2.5,-0.023359015583992,0.131445854902267,0.0277777779847383,0.0229216124862432,0.526000022888184,40.598,1.0,0.0290476866066456,11.8500003814697,4.13265323638916,2.5,147.087996482849,294.155670166016,1.0,0.123638525605202,3.0,0.0,3.33049559593201,0.6910440325737,3.0,1.9433,9.09090909090909,0.181818181818182
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%29,0.0,31.9753112792969,397.28,0.368499606847763,17.40234375,0.0,10.3834990593926,-0.176460549235344,0.840221405029297,0.133306607604027,0.261664479970932,-2.98799991607666,195.8148,2.0,0.0452291667461395,11.9989995956421,17.40234375,10.3834991455078,820.647989273071,703.15380859375,0.0,0.315759271383286,16.0,0.0,6.27501201629639,8.41408634185791,20.0,5.75040000000001,45.5253963988175,0.147540983606557
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,31.972677230835,88.67,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.0670000016689301,20.9001,0.0,0.0662929937243462,11.9993934631348,1.33333337306976,,72.0920009613037,201.293426513672,0.0,0.169874057173729,3.0,0.0,5.29424524307251,0.577350258827209,3.0,-0.1903,4.0,0.0
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%29,0.150193259119987,78.9183349609375,122.9,0.824619114398956,11.3126101586284,1.01408660411835,4.74542758279783,0.133059337735176,1.92423570156097,0.379350036382675,0.698858499526978,3.38199996948242,160.3826,1.0,0.0358218960464001,11.9942388534546,11.3126106262207,4.74542760848999,614.28598690033,853.40966796875,2.0,0.285049259662628,8.0,5.0,5.73564863204956,4.4553074836731,8.0,4.06100000000001,31.5918367346939,0.102040816326531
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.125307783484459,31.9720726013184,100.09,0.219416096806526,4.02216066481994,0.200000002980232,2.08333333333333,0.140568628907204,0.389442652463913,0.0778684094548225,0.0824442580342293,1.74300003051758,48.638,0.0,0.0359554179012775,11.9885187149048,4.02216053009033,2.08333325386047,192.154997825623,404.211395263672,0.0,0.277896583080292,3.0,1.0,3.41803908348083,0.833333313465118,3.0,2.8345,9.55102040816327,0.142857142857143
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0353553406894207,16.0061416625977,82.33,0.260491460561752,2.72222222222222,1.41421353816986,1.46938775510204,-0.225979670882225,0.300349175930023,0.0460565350949764,0.0264359842985868,-0.976999998092651,22.9322,2.0,0.0440964922308922,11.9888429641724,2.72222232818604,1.4693877696991,126.05099773407,192.062728881836,1.0,0.413482546806335,6.0,0.0,3.16333985328674,0.6910440325737,6.0,-0.5666,7.11111111111111,0.111111111111111
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,15.9949178695679,32.67,0.0,4.7603305785124,1.0,3.11111111111111,-0.0211227033287287,0.0,0.0,0.0,1.74500000476837,38.2332,1.0,0.0258482582867146,11.8999996185303,4.76033067703247,3.11111116409302,128.089997291565,377.758728027344,1.0,0.097317636013031,3.0,0.0,3.34996628761292,0.20412415266037,3.0,1.8718,8.1,0.1
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,19.0020332336426,0.0,0.0,1.63265306122449,0.0,5.33333333333333,0.112854935228825,0.0,0.0,0.0,2.26300001144409,12.03,0.0,0.0439442284405231,11.9978256225586,1.63265311717987,5.33333349227905,100.013996124268,226.987075805664,0.0,0.436948537826538,0.0,0.0,2.44442057609558,1.56066012382507,0.0,1.5182,6.0,0.2
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%2C1-2H3,0.0,15.9959239959717,44.48,0.151374712586403,7.69526627218935,0.0,4.5,-0.00545046851038933,0.286596477031708,0.0518340393900871,0.0656057596206665,2.06800007820129,79.3284,0.0,0.0443980284035206,11.8500003814697,7.69526624679565,4.5,238.180994033813,566.49365234375,0.0,0.102096647024155,3.0,0.0,4.87375020980835,1.03025674819946,3.0,3.4564,15.39,0.2
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%2C1H3,0.0,15.9959230422974,60.16,0.175925925374031,4.83555555555556,0.0,1.98347107438017,-0.0419346615672112,0.445511013269424,0.0642361119389534,0.129106134176254,0.479000002145767,68.8984,0.0,0.0372312068939209,11.9933423995972,4.83555555343628,1.98347103595734,226.169994354248,370.088806152344,0.0,0.19644983112812,3.0,0.0,5.59734344482422,1.33241188526154,3.0,2.3526,13.005,0.0
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,34.970157623291,0.0,0.16666667163372,4.68,0.0,2.75,-2.13390758290188e-05,0.262891709804535,0.0555555559694767,0.0907718539237976,2.96199989318848,61.898,0.0,0.0276620797812939,11.9985237121582,4.67999982833862,2.75,215.037994384766,448.724578857422,0.0,0.121443696320057,0.0,0.0,6.30665922164917,0.910683631896973,0.0,4.6604,10.5155555555556,0.0666666666666667
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,16.0059261322021,20.31,0.0,3.9375,0.0,2.8125,-0.0183780789375305,0.0,0.0,0.0,0.698000013828278,33.602,0.0,0.024898724630475,11.9886980056763,3.9375,2.8125,102.071997642517,340.897766113281,1.0,0.278118669986725,2.0,0.0,4.32838153839111,0.5,2.0,0.8747,8.0,0.428571428571429
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,16.0060234069824,37.3,0.0,4.0,0.0,4.0,-0.0898998230695724,0.0,0.0,0.0,-0.0439999997615814,17.8328,0.0,0.0634371489286423,11.9888439178467,4.0,4.0,68.0309982299805,177.228469848633,0.0,0.228288814425468,2.0,0.0,3.27396249771118,0.0,2.0,0.257,5.0,0.25
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%2C6H2,0.0912870913743973,15.9949188232422,45.56,0.253436774015427,4.48148148148148,1.0,2.08333333333333,-0.054858572781086,0.286596477031708,0.111313574016094,0.10412809252739,0.165000006556511,46.4932,1.0,0.0321351885795593,11.9884614944458,4.48148155212402,2.08333325386047,166.118996620178,378.296234130859,1.0,0.0949476137757301,4.0,1.0,3.50734829902649,0.469416111707687,4.0,1.8378,9.55102040816327,0.142857142857143
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,16.0169334411621,114.37,0.0,4.7603305785124,2.37841415405273,4.48,-0.145895257592201,0.0,0.0,0.0,-0.790000021457672,33.5824,1.0,0.0370309688150883,11.9989995956421,4.76033067703247,4.48000001907349,142.053997993469,290.715942382812,1.0,0.237160116434097,7.0,0.0,3.15979909896851,0.879652798175812,5.0,-0.1611,10.0,0.444444444444444
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0430331490933895,14.0089263916016,56.94,0.37359693646431,3.53875236294896,1.0,1.546875,-0.0481136068701744,0.648104131221771,0.219020053744316,0.315344512462616,0.861999988555908,52.9034,0.0,0.0512381680309772,11.9944229125977,3.53875231742859,1.546875,176.137996673584,397.844543457031,1.0,0.109640255570412,2.0,3.0,5.55966711044312,0.894173979759216,3.0,1.2951,9.2421875,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,34.9688529968262,26.02,0.0833333358168602,2.52,0.0,1.8,-0.0010634494246915,0.16666667163372,0.0277777779847383,0.0475345477461815,0.901000022888184,35.8644,,0.0469085648655891,11.8500003814697,2.51999998092651,1.79999995231628,121.525997161865,330.909484863281,,0.111129604279995,1.0,0.0,5.52943229675293,0.577350258827209,1.0,1.9222,6.125,0.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,15.9949216842651,13.67,0.287457466125488,12.0,0.0,6.76,0.134300261735916,0.22488921880722,0.0919278040528297,0.0573041327297688,6.34200000762939,120.8397,0.0,0.0380934104323387,11.9932527542114,12.0,6.76000022888184,342.291991233826,764.865051269531,1.0,0.0761179253458977,1.0,0.0,5.54172658920288,1.35956633090973,1.0,4.579,22.68,0.266666666666667
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,16.016996383667,85.95,0.0833333358168602,4.296875,0.0,2.77777777777778,0.0082709826529026,0.096225045621395,0.0277777779847383,0.0263114888221025,1.91999995708466,40.281,0.0,0.0453014113008976,11.9989995956421,4.296875,2.77777767181396,162.079996109009,236.92057800293,0.0,0.266848087310791,3.0,0.0,3.52197456359863,1.0,2.0,0.4815,10.0833333333333,0.166666666666667
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,15.9979419708252,44.08,0.0,2.25,0.0,4.0,-0.00116690469440073,0.0,0.0,0.0,0.617999970912933,20.5525,0.0,0.0664771348237991,11.9965486526489,2.25,4.0,66.0389986038208,223.405136108398,0.0,0.179498732089996,2.0,0.0,4.28852653503418,0.40824830532074,2.0,0.7077,5.0,0.25
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,16.0168170928955,32.67,0.0833333358168602,3.2396694214876,1.0,1.70414201183432,-0.0169413592666388,0.142258897423744,0.0645497217774391,0.0934172347187996,1.27799999713898,33.5942,1.0,0.0241135749965906,11.9989995956421,3.23966932296753,1.70414197444916,116.078997612,339.218414306641,1.0,0.173909738659859,3.0,1.0,3.34796524047852,0.402368932962418,3.0,1.4801,7.11111111111111,0.111111111111111
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,16.0059242248535,17.07,0.0,4.0,0.0,4.0,0.0135728493332863,0.0,0.0,0.0,0.816999971866608,20.878,0.0,0.0376202277839184,11.988787651062,4.0,4.0,64.0429983139038,233.523712158203,0.0,0.22631847858429,1.0,0.0,3.37411117553711,0.0,1.0,0.7614,5.0,0.25
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%29,0.0456435456871986,15.9949207305908,79.06,0.283505767583847,7.51300728407908,1.88988161087036,3.50459707950243,-0.0286766160279512,0.469534516334534,0.102765679359436,0.146612524986267,1.74800002574921,78.8254,0.0,0.0502805076539516,11.8500003814697,7.51300716400146,3.50459718704224,266.198994636536,547.626708984375,1.0,0.163799896836281,4.0,3.0,4.85898208618164,0.946699976921082,5.0,1.7829,15.8790170132325,0.217391304347826
InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.117851130664349,31.9720726013184,48.81,0.20412415266037,7.55555555555556,0.63245552778244,4.89795918367347,0.0686743706464767,0.117851130664349,0.108178533613682,0.04837891086936,1.11800003051758,79.4177,0.0,0.0380680821835995,11.9883604049683,7.55555534362793,4.89795923233032,242.241996765137,516.706420898438,2.0,0.109193965792656,2.0,0.0,5.79819917678833,0.945705771446228,3.0,1.2942,14.409972299169,0.315789473684211
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,18.998405456543,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.0157875139266253,0.0,0.0,0.0,0.479000002145767,28.8315,1.0,0.052269134670496,11.9989995956421,4.83950614929199,3.55555558204651,129.049997329712,187.930511474609,1.0,0.233528703451157,5.0,0.0,3.18545818328857,0.5,5.0,0.4321,9.0,0.5
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,34.9729804992676,0.0,0.16666667163372,6.18549346016647,0.0,3.98615916955017,0.012772997841239,0.262891709804535,0.0555555559694767,0.095069095492363,4.05600023269653,85.037,0.0,0.0180052202194929,11.9985179901123,6.18549346923828,3.98615908622742,345.418991088867,800.648498535156,0.0,0.306619226932526,0.0,1.0,6.19721698760986,2.37293410301208,0.0,6.4955,15.39,0.15
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,15.9979333877563,108.2,0.136082768440247,7.1358024691358,0.872871577739716,5.12,0.321773022413254,0.368390560150146,0.0500000007450581,0.0781284347176552,-1.40199995040894,59.5068,2.0,0.0625545755028725,11.994402885437,7.13580226898193,5.11999988555908,252.144994735718,318.850402832031,2.0,0.283178865909576,6.0,0.0,4.39067077636719,1.56294882297516,6.0,-1.8507,15.39,0.2
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,31.9720726013184,84.42,0.0833333358168602,6.80529300567108,1.0,5.0176,-0.00254242424853146,0.125,0.0277777779847383,0.0518641658127308,-0.549000024795532,62.786,1.0,0.0270076207816601,11.9989995956421,6.80529308319092,5.01760005950928,244.186996459961,560.290771484375,1.0,0.297354847192764,6.0,0.0,3.18716621398926,1.77216470241547,6.0,2.3943,15.0588235294118,0.352941176470588
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,31.9735279083252,172.62,0.184249803423882,8.859375,0.0,5.25777777777778,0.0686078891158104,0.438664078712463,0.0666533038020134,0.149838209152222,-0.305999994277954,103.472,1.0,0.0360491201281548,11.9989995956421,8.859375,5.25777769088745,420.338994026184,574.226745605469,0.0,0.315589606761932,7.0,0.0,5.8050422668457,4.23710632324219,9.0,3.9196,23.6586888657648,0.129032258064516
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0416666679084301,16.0029983520508,118.98,0.492096543312073,14.6319444444444,0.333333343267441,6.43681025275899,0.250449061393738,1.11555051803589,0.277948379516602,0.577194035053253,2.32800006866455,159.4301,0.0,0.0430046617984772,11.8999996185303,14.6319446563721,6.43681001663208,568.367985725403,736.251586914062,1.0,0.293956637382507,9.0,8.0,4.87895727157593,2.90588569641113,9.0,4.3232,33.884214910454,0.204081632653061
InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,15.9959211349487,58.71,0.151374712586403,4.02216066481994,0.333333343267441,1.92,-0.031903263181448,0.24254684150219,0.0455728359520435,0.0585863515734673,2.7039999961853,50.565,0.0,0.0337507426738739,11.8500003814697,4.02216053009033,1.91999995708466,168.110996246338,383.356964111328,0.0,0.210926845669746,3.0,0.0,3.77670311927795,0.772165536880493,1.0,2.6662,9.55102040816327,0.0714285714285714
InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0527046285569668,16.0169353485107,100.23,0.207336157560349,6.07438016528926,3.39886260032654,3.02972651605232,-0.0859729424118996,0.325655966997147,0.102627165615559,0.118362203240395,-0.568000018596649,55.2945,2.0,0.0266882460564375,11.9989995956421,6.07438039779663,3.02972650527954,216.115996360779,477.296783447266,3.0,0.244878560304642,8.0,2.0,3.36930584907532,1.14675068855286,9.0,0.2911,14.0625,0.3125
InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,0.03125,15.9959230422974,49.66,0.396968424320221,5.17479191438763,0.0,2.4,0.000485346652567387,0.71921294927597,0.136760577559471,0.194826200604439,1.26800000667572,70.7083,1.0,0.0393527820706367,11.8500003814697,5.17479181289673,2.40000009536743,226.169994354248,364.721618652344,0.0,0.19425031542778,3.0,0.0,4.79007482528687,1.34915363788605,3.0,3.5059,13.005,0.05
InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,31.9720726013184,107.7,0.16666667163372,8.39273356401384,0.0,5.5,0.00239838822744787,0.201184466481209,0.0555555559694767,0.0730179771780968,-0.245000004768372,89.1756,2.0,0.0435719341039658,11.9961776733398,8.39273357391357,5.5,316.252994537354,436.578216552734,0.0,0.206789791584015,6.0,0.0,4.76491069793701,2.42410349845886,6.0,4.816,19.3263888888889,0.166666666666667
InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,15.0588235294118,1.0,15.0,-0.0256960652768612,0.0,0.0,0.0,6.7649998664856,79.503,1.0,0.0261978451162577,11.9989995956421,15.0588235855103,15.0,224.177994728088,625.566467285156,1.0,0.173629969358444,3.0,0.0,3.14575481414795,0.288675129413605,3.0,5.3007,18.0,0.823529411764706
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,16.0169315338135,96.98,0.0,4.83950617283951,1.0,3.55555555555556,-0.0194794684648514,0.0,0.0,0.0,-0.857999980449677,29.9423,1.0,0.0648353025317192,11.9989995956421,4.83950614929199,3.55555558204651,126.05099773407,216.383148193359,1.0,0.233517661690712,6.0,0.0,3.2210738658905,0.5,6.0,-0.5451,9.0,0.5
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,12.1500682830811,0.0,0.102062076330185,2.34375,0.0,1.5,-1.5397899915115e-05,0.102062076330185,0.0320750139653683,0.0320750139653683,2.47399997711182,31.179,,0.0306804925203323,11.8500003814697,2.34375,1.5,84.076997756958,345.859283447266,,0.0899037942290306,0.0,0.0,5.76818132400513,0.288675129413605,0.0,1.995,5.14285714285714,0.0
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%2C1-4H3,0.0,16.0066528320312,94.34,0.0,9.46745562130178,0.0,5.51770095793419,0.0978848561644554,0.0,0.0,0.0,1.02699995040894,92.9477,0.0,0.0311541389673948,11.9884271621704,9.46745586395264,5.51770114898682,338.209991455078,509.094299316406,1.0,0.294287651777267,6.0,2.0,5.13697290420532,2.53575944900513,6.0,1.1616,22.2908093278464,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,15.9949159622192,41.11,,2.25,1.0,4.0,0.00920144189149141,,,,0.23199999332428,20.071,1.0,0.0381837747991085,11.9938325881958,2.25,4.0,68.0349988937378,347.608459472656,0.0,0.125091403722763,2.0,0.0,3.32837200164795,,2.0,0.7317,5.0,0.0
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,34.970157623291,43.37,0.0833333358168602,9.8336483931947,0.0,6.81656804733728,0.125722497701645,0.107038088142872,0.0277777779847383,0.0320644564926624,3.21099996566772,78.7265,0.0,0.0436110831797123,11.9985179901123,9.83364868164062,6.81656789779663,285.064992904663,461.967834472656,1.0,0.258930623531342,2.0,0.0,3.77535319328308,0.945705771446228,3.0,2.0432,17.0526315789474,0.473684210526316
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%29,0.0684653222560883,31.9720726013184,106.39,0.287457466125488,5.55765595463138,1.5,3.02972651605232,-0.151890367269516,0.397697448730469,0.137453347444534,0.165573254227638,1.67499995231628,62.9018,2.0,0.0445051863789558,11.9962682723999,5.55765581130981,3.02972650527954,228.191997528076,373.665405273438,1.0,0.259288936853409,6.0,0.0,3.32342195510864,1.00886201858521,7.0,2.455,12.4567474048443,0.176470588235294
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0645497217774391,31.972677230835,56.62,0.235702261328697,1.85185185185185,0.5,0.96,-0.0210218951106071,0.117851130664349,0.151152268052101,0.0866025388240814,-0.0450000017881393,30.46,0.0,0.0494871474802494,11.9985370635986,1.85185182094574,0.959999978542328,108.125,325.617919921875,1.0,0.14726722240448,2.0,1.0,6.20124530792236,0.471404522657394,3.0,0.7088,5.14285714285714,0.0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,15.995922088623,41.82,0.151374712586403,5.36507936507936,0.0,2.76543209876543,-0.0879223123192787,0.251375645399094,0.0518340393900871,0.0675251036882401,2.29200005531311,60.5638,1.0,0.041706096380949,11.8500003814697,5.36507940292358,2.76543211936951,190.136995315552,397.837921142578,0.0,0.283342331647873,3.0,0.0,4.77080821990967,0.75809121131897,3.0,2.7624,11.484375,0.125
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,78.9185180664062,38.69,0.0,2.56,0.0,1.2409972299169,0.0,0.0,0.0,0.0,1.72500002384186,34.2298,0.0,0.0267200320959091,11.9989070892334,2.0,0.0,132.073996543884,227.379013061523,0.0,0.0745517313480377,3.0,0.0,5.45749759674072,0.0,3.0,1.1209,6.69421487603306,0.0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,34.9688529968262,0.0,0.102062076330185,2.34375,0.0,1.5,-0.000310150673612952,0.102062076330185,0.0320750139653683,0.0363696478307247,1.60399997234344,31.452,,0.0303737428039312,11.8500003814697,2.34375,1.5,107.518997192383,305.505401611328,,0.101906009018421,0.0,0.0,5.88618183135986,0.288675129413605,0.0,2.34,5.14285714285714,0.0
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%29,0.246399641036987,31.9742660522461,220.4,0.367851138114929,8.44444444444444,0.0,5.7315296566077,0.00632217526435852,0.308222562074661,0.284187465906143,0.277662605047226,-0.250999987125397,86.6239,0.0,0.0598057955503464,11.9985609054565,8.44444465637207,5.731529712677,316.356000900269,524.523742675781,0.0,0.14423705637455,9.0,4.0,5.40211343765259,1.21886551380157,11.0,1.2275,16.3718820861678,0.380952380952381
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,31.9720706939697,93.07,0.0,5.76,0.0,5.53086419753086,0.0223692487925291,0.0,0.0,0.0,-1.49500000476837,42.1196,0.0,0.0403892807662487,11.9963550567627,5.76000022888184,5.53086423873901,150.137998580933,263.029907226562,0.0,0.295259267091751,2.0,1.0,4.083909034729,0.569035589694977,3.0,-1.51,10.0,0.555555555555556
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%29,0.0,31.9730758666992,300.12,0.427491962909698,18.0697278911565,0.0,10.5024005486968,-0.193650022149086,0.787201344966888,0.147771224379539,0.211281001567841,1.7610000371933,193.9072,5.0,0.0399847440421581,11.8500003814697,18.0697269439697,10.5024003982544,710.563988685608,1011.57415771484,0.0,0.298490583896637,14.0,0.0,5.68001699447632,5.53934621810913,16.0,8.5472,41.6288088642659,0.157894736842105
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%29,0.0322748608887196,15.9959297180176,79.87,0.417703211307526,11.1111111111111,1.4633172750473,6.84297520661157,-0.06329395622015,0.490369111299515,0.176365107297897,0.154757931828499,1.05599999427795,98.3364,1.0,0.0510068982839584,11.8999996185303,11.1111106872559,6.84297513961792,330.241992950439,690.268188476562,2.0,0.165755107998848,4.0,1.0,4.3419451713562,1.21886551380157,5.0,1.7483,20.7270408163265,0.285714285714286
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,31.973072052002,82.33,0.20412415266037,5.915,0.0,3.5,0.335050463676453,0.131094351410866,0.0912870913743973,0.0787234753370285,0.188999995589256,60.5334,0.0,0.0380038656294346,11.8999996185303,5.91499996185303,3.5,232.244998931885,396.79931640625,2.0,0.148180171847343,6.0,0.0,5.98605394363403,0.606493055820465,6.0,0.4597,11.484375,0.1875
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,12.1100559234619,0.0,0.0,2.25,0.0,4.0,-7.99172357801581e-06,0.0,0.0,0.0,2.34800004959106,25.011,0.0,0.0297233257442713,11.8900003433228,2.25,4.0,60.0549983978271,330.000122070312,0.0,0.0612239465117455,0.0,0.0,5.24886846542358,0.40824830532074,0.0,1.7485,5.0,0.25
InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.127240225672722,16.0008010864258,97.5,0.383276641368866,6.06375,0.0,2.80612244897959,-0.0446508452296257,0.594116032123566,0.225366085767746,0.301487296819687,0.0179999992251396,78.0545,0.0,0.0428452081978321,11.9961776733398,6.06374979019165,2.80612254142761,302.176992416382,416.970458984375,1.0,0.296647399663925,6.0,3.0,5.16755723953247,2.87230467796326,6.0,-0.240499999999999,17.8112,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,14.0030784606934,26.02,0.0555555559694767,2.93877551020408,0.0,1.75,0.000671955232974142,0.222222223877907,0.020833333954215,0.0745281279087067,1.5,45.0654,0.0,0.0348951853811741,11.8900003433228,2.93877553939819,1.75,122.105997085571,338.340362548828,0.0,0.0673320740461349,1.0,0.0,5.95733261108398,0.942809045314789,1.0,2.194,8.1,0.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,16.0060234069824,26.3,0.0,3.2,0.0,5.33333333333333,-0.0115832202136517,0.0,0.0,0.0,0.694000005722046,21.963,0.0,0.0379710532724857,11.988787651062,3.20000004768372,5.33333349227905,80.0419979095459,271.535034179688,0.0,0.336067348718643,2.0,0.0,3.58210253715515,0.40824830532074,2.0,0.693,6.0,0.4
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,16.0007858276367,124.83,0.0,6.45333333333333,0.0,8.33333333333333,0.63241720199585,0.0,0.0,0.0,-1.79100000858307,34.7782,0.0,0.0756580680608749,11.9963550567627,6.45333337783813,8.33333301544189,182.066995620728,90.5170059204102,1.0,0.292727530002594,3.0,0.0,3.88559365272522,1.42886900901794,6.0,-6.879,13.0,0.5
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0430331490933895,14.0089273452759,56.94,0.348110347986221,3.7856,1.0,1.64571428571429,-0.0502743944525719,0.713029801845551,0.20159113407135,0.365496009588242,1.15900003910065,57.6404,0.0,0.0438681244850159,11.994402885437,3.78559994697571,1.6457142829895,188.148996353149,378.118011474609,1.0,0.109662301838398,2.0,4.0,5.57931518554688,1.09929239749908,3.0,1.6035,10.1730103806228,0.0
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,19.0004081726074,32.67,0.0,4.0,1.0,5.53086419753086,0.0863198786973953,0.0,0.0,0.0,1.57299995422363,29.097,1.0,0.0176396463066339,11.9989995956421,4.0,5.53086423873901,149.050995826721,322.173034667969,1.0,0.40356320142746,3.0,0.0,3.09465622901917,1.76478433609009,3.0,1.552,10.0,0.444444444444444
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,15.9987049102783,75.96,0.0,5.625,1.0,7.90123456790123,0.0491924658417702,0.0,0.0,0.0,-0.247999995946884,38.6783,1.0,0.05313391238451,11.9963550567627,5.625,7.90123462677002,148.076996803284,225.167343139648,1.0,0.279163718223572,4.0,0.0,3.73891568183899,1.10517168045044,5.0,-1.0504,11.0,0.4
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0559016987681389,19.001256942749,113.04,0.16666667163372,9.20918367346939,1.21644043922424,9.58579881656805,0.115501619875431,0.165963649749756,0.0645284727215767,0.0581285208463669,1.34500002861023,70.3366,1.0,0.0443929992616177,11.9974336624146,9.20918369293213,9.58579921722412,289.155993461609,449.654510498047,1.0,0.422291845083237,5.0,0.0,3.13346838951111,2.66583180427551,6.0,1.5092,19.047619047619,0.428571428571429
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,34.9710578918457,20.23,0.0555555559694767,2.93877551020408,0.0,1.75,-0.0263081453740597,0.222222223877907,0.020833333954215,0.0801852867007256,2.46600008010864,43.1368,,0.0367430001497269,11.9985628128052,2.93877553939819,1.75,194.423995018005,306.240386962891,,0.150100141763687,1.0,0.0,5.6944317817688,0.952529728412628,1.0,3.3524,8.1,0.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0416666679084301,15.9977836608887,26.3,0.0,1.0,0.0,0.444444444444444,-0.0431030578911304,0.0,0.0,0.0,-0.138999998569489,15.576,0.0,0.0701478123664856,11.9970207214355,1.0,0.444444447755814,68.0309982299805,142.621109008789,0.0,0.263769000768661,2.0,0.0,3.26224732398987,0.288675129413605,2.0,-0.0667,3.2,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0416666679084301,14.0050926208496,55.43,0.361111104488373,3.7856,0.0,1.64571428571429,-0.041881013661623,0.667927622795105,0.160207107663155,0.256880134344101,1.28199994564056,60.7471,0.0,0.0455288849771023,11.8500003814697,3.78559994697571,1.6457142829895,186.152996063232,387.651123046875,0.0,0.110833071172237,1.0,3.0,5.82257175445557,1.07690334320068,1.0,2.4371,10.1730103806228,0.0
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.0279508493840694,15.995924949646,77.54,0.451723903417587,5.080078125,0.0,2.49215792320173,0.0194474253803492,0.84148120880127,0.14139948785305,0.20923838019371,1.80200004577637,66.6002,1.0,0.0426312126219273,11.9989995956421,5.080078125,2.49215793609619,242.172994613647,395.136505126953,0.0,0.186427906155586,5.0,0.0,4.56927442550659,2.02133393287659,5.0,1.327,13.9591836734694,0.0476190476190476
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.0721687823534012,15.9989414215088,94.83,0.42502373456955,6.25,0.0,2.48601989116157,0.0700110420584679,1.11664521694183,0.33823236823082,0.772049725055695,1.02100002765656,95.0484,0.0,0.0464386381208897,11.8999996185303,6.25,2.48601984977722,332.225991249084,405.650970458984,0.0,0.19003514945507,5.0,4.0,4.53787565231323,3.17036509513855,5.0,1.5576,19.3222354340071,0.0689655172413793
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%29,0.102062076330185,31.9720726013184,118.68,0.274971663951874,5.78,0.400000005960464,2.88,-0.0291728228330612,0.544827580451965,0.148484319448471,0.181132480502129,3.32699990272522,68.9229,0.0,0.0468985363841057,11.9962186813354,5.78000020980835,2.88000011444092,266.216996192932,445.469604492188,0.0,0.209605023264885,5.0,0.0,4.10147190093994,1.3717850446701,4.0,3.182,13.9591836734694,0.0952380952380952
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%2C7-10H2,0.102062076330185,31.9720726013184,112.31,0.377033710479736,7.70914127423823,1.06365919113159,3.75887573964497,0.108117580413818,0.580272614955902,0.182595908641815,0.181140303611755,3.39000010490417,91.5052,0.0,0.0404641032218933,11.9943323135376,7.70914125442505,3.75887584686279,328.267994880676,734.107421875,1.0,0.209620893001556,6.0,0.0,4.11079978942871,1.43883216381073,5.0,3.6913,17.4156378600823,0.111111111111111
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,15.9982576370239,67.77,0.0,2.25,0.0,4.0,0.049066536128521,0.0,0.0,0.0,-3.34999990463257,15.5826,0.0,0.0641298294067383,11.9966878890991,2.25,4.0,70.0269985198975,133.906097412109,0.0,0.292110592126846,1.0,0.0,3.3654956817627,0.40824830532074,2.0,-3.0218,5.0,0.25
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0288675129413605,15.9959201812744,63.64,0.248005643486977,2.93877551020408,0.81649661064148,1.55017301038062,0.0779091194272041,0.318447262048721,0.0706449747085571,0.0652283281087875,0.834999978542328,36.767,0.0,0.0363070294260979,11.993597984314,2.93877553939819,1.55017304420471,134.073997497559,307.287536621094,0.0,0.23879100382328,3.0,0.0,3.56071877479553,0.897568464279175,2.0,1.1599,8.1,0.1
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,0.937809228897095,34.9789161682129,0.0,3.41489005088806,2.22222222222222,0.0,0.473372781065089,-0.516125321388245,10.5035638809204,3.85983943939209,12.4850835800171,5.97900009155273,92.452,0.0,0.00107384938746691,11.9985313415527,2.22222232818604,0.473372787237167,510.092987060547,464.132476806641,0.0,0.226789236068726,0.0,1.0,9.5758123397827,4.779700756073,0.0,5.8616,13.44,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,16.0168151855469,32.67,0.0,2.25,1.0,4.0,-0.0309791192412376,0.0,0.0,0.0,-0.275000005960464,19.482,1.0,0.0286515969783068,11.9989995956421,2.25,4.0,68.0349988937378,281.120910644531,1.0,0.173324480652809,3.0,0.0,2.82572150230408,0.40824830532074,3.0,0.2294,5.0,0.25
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,30.973762512207,36.6,0.0,3.6,0.0,1.97530864197531,-0.39861935377121,0.0,0.0,0.0,-0.560999989509583,48.6675,0.0,0.0284951366484165,11.9935503005981,3.59999990463257,1.9753086566925,161.059998512268,414.45166015625,3.0,0.273273646831512,4.0,0.0,4.56174325942993,1.46225047111511,4.0,0.7793,11.0,0.3
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%29,0.0589255653321743,16.0059280395508,99.73,0.151374712586403,5.0242214532872,1.59054148197174,3.32409972299169,-0.118189662694931,0.243120849132538,0.0558150969445705,0.0539997443556786,-1.98099994659424,45.3086,2.0,0.0575626194477081,11.988697052002,5.02422142028809,3.32409977912903,172.106997489929,363.756011962891,1.0,0.29493373632431,6.0,2.0,4.4594988822937,1.04433107376099,6.0,0.0689000000000001,11.0769230769231,0.230769230769231
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%2C1-2H3,0.0721687823534012,34.969856262207,104.14,0.508357048034668,14.6319444444444,0.0,6.95155709342561,0.226067692041397,1.22368335723877,0.366010159254074,0.80411422252655,4.6230001449585,171.9546,0.0,0.0311182681471109,11.8999996185303,14.6319446563721,6.95155715942383,601.291984558105,968.106994628906,1.0,0.261738836765289,7.0,4.0,4.55031681060791,3.996497631073,7.0,5.41540000000001,35.3107638888889,0.270833333333333
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,34.9720077514648,47.58,0.0370370373129845,4.68,0.0,2.02040816326531,-0.168950691819191,0.200526431202888,0.015625,0.0864933356642723,2.40599989891052,55.912,0.0,0.0404105894267559,11.9985437393188,4.67999982833862,2.02040815353394,265.913993835449,358.513031005859,0.0,0.162714838981628,2.0,0.0,4.90178108215332,1.04196584224701,2.0,4.04356,12.0714285714286,0.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,16.0169315338135,73.13,0.0,5.625,1.0,6.4,0.0711429193615913,0.0,0.0,0.0,-0.773000001907349,40.7296,1.0,0.0392620712518692,11.9989995956421,5.625,6.40000009536743,148.076996803284,300.808929443359,1.0,0.173882409930229,5.0,2.0,3.36466026306152,1.0206207036972,5.0,-0.2686,11.0,0.5
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%2C4-5H2,0.0625,15.995922088623,45.82,0.315235257148743,3.7856,0.0,1.55555555555556,-0.00350326765328646,0.563661098480225,0.148308381438255,0.219811335206032,4.86499977111816,60.178,0.0,0.0277709923684597,11.8500003814697,3.78559994697571,1.55555558204651,190.136995315552,459.908813476562,0.0,0.162112727761269,2.0,1.0,3.88489055633545,1.04994332790375,0.0,3.3698,10.1730103806228,0.0588235294117647
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,34.9693794250488,85.49,0.0,7.63888888888889,1.41421353816986,5.32544378698225,3.78514705516864e-05,0.0,0.0,0.0,-0.291000008583069,45.2376,2.0,0.052713505923748,11.9985771179199,7.63888883590698,5.32544374465942,185.525996208191,313.242065429688,1.0,0.236419677734375,6.0,0.0,3.394291639328,0.402368932962418,6.0,0.1149,12.0,0.545454545454545
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,15.9982585906982,53.31,0.0,3.2,0.0,5.33333333333333,-0.0234279092401266,0.0,0.0,0.0,0.9200000166893,21.9815,0.0,0.0523997507989407,11.9965486526489,3.20000004768372,5.33333349227905,82.0379981994629,166.99299621582,0.0,0.294877767562866,3.0,0.0,3.96614265441895,0.40824830532074,3.0,0.5157,6.0,0.4
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,15.9974174499512,12.53,0.0,1.0,0.0,0.326530612244898,-0.000477831112220883,0.0,0.0,0.0,0.628000020980835,20.031,0.0,0.0346237756311893,11.9969358444214,1.0,0.639999985694885,64.0429983139038,264.776397705078,0.0,0.0952931940555573,1.0,1.0,4.48481035232544,0.20412415266037,1.0,0.7952,3.2,0.2
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%29,0.144337564706802,34.970157623291,63.68,0.23814482986927,9.27392257121987,0.0,5.04166666666667,0.271440804004669,0.378629595041275,0.124648496508598,0.174257785081863,2.28600001335144,96.5842,1.0,0.0333917364478111,11.9985103607178,9.27392292022705,5.04166650772095,363.114991188049,552.393493652344,0.0,0.277164787054062,4.0,3.0,5.00184106826782,1.54731369018555,4.0,4.3926,19.7530864197531,0.185185185185185
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,16.0168724060059,61.69,0.0833333358168602,4.0,0.0,2.28571428571429,-0.00091782386880368,0.117851130664349,0.0277777779847383,0.0263114888221025,0.319999992847443,37.3062,1.0,0.0531482957303524,11.9989995956421,4.0,2.28571438789368,132.077997207642,322.294036865234,0.0,0.130157008767128,4.0,0.0,3.33899903297424,0.40824830532074,4.0,1.8856,8.1,0.2
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,15.9977855682373,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0549362823367119,0.0721687823534012,0.0304290316998959,0.0136082759127021,0.449000000953674,25.3732,1.0,0.0390107072889805,11.9969358444214,3.11111116409302,1.79999995231628,108.055997848511,286.702514648438,1.0,0.115471802651882,4.0,0.0,3.03827881813049,0.20412415266037,4.0,0.4091,6.125,0.125
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.0625,12.1502876281738,0.0,0.406472027301788,5.0,0.0,1.92627824019025,0.000320661813020706,0.912756025791168,0.181236639618874,0.351989060640335,6.13399982452393,91.105,0.0,0.0254583191126585,11.8500003814697,5.0,1.92627823352814,252.230993270874,719.952026367188,0.0,0.127383857965469,0.0,0.0,6.62159824371338,1.36056053638458,0.0,5.5532,13.44,0.0
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,16.0168724060059,62.1,0.0833333358168602,4.88888888888889,0.894427180290222,2.77777777777778,-0.0244550108909607,0.107038088142872,0.0277777779847383,0.0248451996594667,0.275000005960464,46.095,2.0,0.0297446418553591,11.9989995956421,4.88888883590698,2.77777767181396,158.095996856689,442.01318359375,1.0,0.130207613110542,5.0,0.0,3.34645557403564,0.606493055820465,5.0,2.2021,10.0833333333333,0.25
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0,15.9959239959717,43.17,0.803452134132385,3.74609781477627,0.0,1.41964689904934,0.191740557551384,1.49169266223907,0.312860637903214,0.475481152534485,0.744000017642975,53.1826,0.0,0.0438384227454662,11.8999996185303,3.74609780311584,1.86555624008179,218.150995254517,397.309753417969,3.0,0.216424211859703,5.0,0.0,5.47773933410645,1.28645730018616,5.0,-1.0058,10.88,0.15
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,15.9959182739258,26.3,0.0,5.76,0.0,7.0,-0.0329196527600288,0.0,0.0,0.0,2.18600010871887,40.611,0.0,0.0306748561561108,11.8900003433228,5.76000022888184,7.0,128.085996627808,301.252655029297,0.0,0.262033939361572,2.0,1.0,4.29299449920654,0.696923434734344,2.0,1.7617,10.0,0.555555555555556
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,6.40582726326743,0.338061690330505,4.25,0.298081129789352,0.464041620492935,0.107108667492867,0.111772589385509,2.45199990272522,64.4168,1.0,,11.9974594116211,6.40582704544067,4.25,303.17699432373,,0.0,0.475094169378281,5.0,0.0,3.3925347328186,2.60760712623596,5.0,3.9848,16.3718820861678,0.19047619047619
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0372678004205227,34.9710578918457,62.68,0.347716152667999,4.3491124260355,0.0,2.48828125,-0.0228299684822559,0.615596115589142,0.184332758188248,0.278502225875854,2.26799988746643,62.8682,0.0,0.0278821159154177,11.9985370635986,4.34911251068115,2.48828125,292.5299949646,389.196624755859,1.0,0.356682658195496,4.0,2.0,5.94171857833862,2.35380864143372,4.0,2.8514,12.4567474048443,0.117647058823529
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,15.9979410171509,20.23,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0759999975562096,12.7598,0.0,0.0475662089884281,11.9966878890991,2.0,0.0,40.0209989547729,152.22053527832,0.0,0.0669408664107323,1.0,0.0,3.31247305870056,0.0,1.0,-0.00140000000000001,3.0,0.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.127240225672722,16.0066509246826,97.5,0.383276641368866,7.935,0.0,3.70408163265306,0.0416607372462749,0.594116032123566,0.225366085767746,0.301487296819687,0.137999996542931,87.1925,0.0,0.042987123131752,11.9884386062622,7.93499994277954,3.70408153533936,326.198991775513,377.097351074219,1.0,0.360632508993149,6.0,2.0,4.92150735855103,2.11449432373047,6.0,0.2374,19.7530864197531,0.037037037037037
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,14.0040864944458,52.04,0.16666667163372,4.68,0.0,2.75,-0.000353586976416409,0.262891709804535,0.0555555559694767,0.0598527938127518,0.824000000953674,60.7028,0.0,0.0531852059066296,11.8500003814697,4.67999982833862,2.75,172.14599609375,462.454681396484,0.0,0.102058783173561,2.0,0.0,5.60770702362061,0.910683631896973,2.0,2.518,10.5155555555556,0.0666666666666667
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,31.9753131866455,437.74,0.33791571855545,17.8752,0.0,10.52734375,-0.193183839321136,0.937020421028137,0.125863581895828,0.275738030672073,-2.71399998664856,199.1444,2.0,0.0591919235885143,11.9989995956421,17.8752002716064,10.52734375,852.645988464355,674.701416015625,0.0,0.315780818462372,18.0,0.0,5.71229553222656,8.81057643890381,22.0,5.1616,47.4784580498866,0.142857142857143
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,14.0051031112671,75.89,0.25,7.71349862258953,0.0,4.30839002267574,-0.000790099904406816,0.394337564706802,0.0833333358168602,0.087630569934845,1.83599996566772,93.7375,0.0,0.0592137537896633,11.8500003814697,7.71349859237671,4.30839014053345,270.22999382019,574.37841796875,0.0,0.102252848446369,3.0,0.0,5.68897008895874,1.47713649272919,3.0,3.7987,16.84375,0.0833333333333333
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.125,15.9949159622192,32.59,0.102062076330185,2.34375,0.0,1.18518518518519,-0.00680893799290061,0.102062076330185,0.0559016987681389,0.025000000372529,0.593999981880188,27.6895,1.0,0.0531889572739601,11.8999996185303,2.34375,1.1851851940155,90.0609979629517,249.439453125,0.0,0.0718577355146408,2.0,0.0,3.92024755477905,0.20412415266037,2.0,1.3906,5.14285714285714,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,15.9949188232422,61.27,0.16666667163372,5.36507936507936,0.0,3.5,-0.00412372127175331,0.284517794847488,0.0555555559694767,0.054755475372076,0.757000029087067,61.7828,0.0,0.0564813949167728,11.8500003814697,5.36507940292358,3.5,188.144995689392,426.892517089844,0.0,0.114693038165569,3.0,0.0,5.53635358810425,0.98559856414795,3.0,2.6433,11.484375,0.125
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%2C1H3,0.0255155190825462,15.995922088623,48.39,0.361111104488373,4.3491124260355,0.0,1.86121256391527,0.0094079002737999,0.651655793190002,0.107536673545837,0.147457033395767,1.4539999961853,64.6844,0.0,0.0425371453166008,11.8500003814697,4.34911251068115,1.86121261119843,202.147994995117,461.004547119141,0.0,0.135807350277901,2.0,0.0,4.99670886993408,1.00786781311035,3.0,3.1768,11.1111111111111,0.0555555555555556
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,15.9949188232422,32.67,0.20412415266037,5.915,1.0,2.98224852071006,-0.0115553196519613,0.117851130664349,0.0641500279307365,0.0286887660622597,1.51699995994568,60.818,1.0,0.0360860973596573,11.8500003814697,5.91499996185303,2.98224854469299,188.144995689392,503.319213867188,1.0,0.0995872169733047,3.0,0.0,3.80658984184265,0.469416111707687,2.0,3.5061,11.484375,0.1875
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,14.0040845870972,52.04,0.136082768440247,3.39506172839506,0.0,1.5625,0.00240391958504915,0.310875236988068,0.0481125228106976,0.0796118155121803,0.129999995231628,52.7728,0.0,0.0517256855964661,11.8500003814697,3.3950617313385,1.5625,148.123996734619,335.122314453125,0.0,0.126750335097313,2.0,0.0,6.12990617752075,0.743570029735565,2.0,2.0042,8.59171597633136,0.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,16.0009727478027,32.59,0.0,3.2,0.0,3.0,-0.00616778479889035,0.0,0.0,0.0,0.680999994277954,25.1865,1.0,0.0515446625649929,11.9989995956421,3.20000004768372,3.0,78.0499982833862,254.286407470703,0.0,0.0421749949455261,2.0,0.0,3.80328798294067,0.288675129413605,2.0,1.2465,6.0,0.2
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%2C1-4H3,0.0,15.9949197769165,23.55,0.16666667163372,7.31985731272295,0.0,4.25,0.0119398981332779,0.19245009124279,0.0555555559694767,0.0526229776442051,2.06800007820129,84.9705,0.0,0.0285517275333405,11.9933195114136,7.31985712051392,4.25,248.199994087219,673.03369140625,2.0,0.192921474575996,3.0,0.0,5.53189325332642,1.52578341960907,3.0,3.0496,16.3718820861678,0.19047619047619
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,16.0059242248535,17.07,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333999991416931,11.738,0.0,0.037675678730011,11.9889106750488,2.0,0.0,40.0209989547729,144.635101318359,0.0,0.203633710741997,1.0,0.0,2.80404543876648,0.0,1.0,0.2052,3.0,0.0
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0430331490933895,14.0089263916016,0.0,0.37359693646431,1.0,1.0,0.0,-0.0481136068701744,0.648104131221771,0.219020053744316,0.315344512462616,0.861999988555908,21.219,0.0,0.0512381680309772,11.9944229125977,3.53875231742859,1.546875,113.925996780396,397.844543457031,1.0,0.109640255570412,0.0,3.0,5.55966711044312,0.894173979759216,0.0,2.1072,5.0,0.0
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,16.0168724060059,52.9,0.0,9.09090909090909,1.0,7.43801652892562,-0.0127619644626975,0.0,0.0,0.0,1.08200001716614,48.5958,1.0,0.0332340449094772,11.9989995956421,9.09090900421143,7.43801641464233,156.099996566772,469.248840332031,1.0,0.173760071396828,4.0,0.0,3.39210867881775,0.20412415266037,4.0,1.5424,12.0,0.727272727272727
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,15.9949188232422,53.16,0.0833333358168602,7.35,0.0,5.26446280991736,0.006625821813941,0.107038088142872,0.0277777779847383,0.0335307456552982,1.24899995326996,64.9436,0.0,0.0399674773216248,11.8900003433228,7.34999990463257,5.26446294784546,202.151995658875,480.269897460938,0.0,0.231248423457146,4.0,1.0,4.97613048553467,1.01474142074585,4.0,1.0488,14.0625,0.375
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,14.0030784606934,3.24,0.102062076330185,3.2396694214876,0.0,2.0,0.00376169686205685,0.0589255653321743,0.0320750139653683,0.0143443830311298,1.56099998950958,40.769,,0.0367424301803112,11.8500003814697,3.23966932296753,2.0,110.094997406006,331.128051757812,,0.098161906003952,1.0,0.0,5.90784358978271,0.5,1.0,1.7526,7.11111111111111,0.111111111111111
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0510310381650925,15.9989681243896,52.58,0.264777004718781,4.3491124260355,0.0,1.86121256391527,0.19925431907177,0.499433964490891,0.0985360145568848,0.138155624270439,0.837999999523163,58.808,0.0,0.037626463919878,11.996711730957,4.34911251068115,1.86121261119843,208.127994537354,362.993316650391,0.0,0.266964972019196,2.0,0.0,4.2405104637146,1.03025674819946,4.0,2.5478,11.1111111111111,0.0555555555555556
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,15.9982604980469,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.10156112164259,0.0,0.0,0.0,0.465999990701675,33.0535,1.0,0.0479898639023304,11.9964609146118,4.83950614929199,3.55555558204651,122.062997817993,223.435943603516,1.0,0.254269123077393,5.0,0.0,3.31612133979797,0.5,5.0,0.6486,9.0,0.5
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,16.0169315338135,58.97,0.0,5.76,1.0,3.70247933884298,-0.165701419115067,0.0,0.0,0.0,0.732999980449677,35.197,1.0,0.0331576466560364,11.9989995956421,5.76000022888184,3.70247936248779,136.065997123718,496.955200195312,1.0,0.362631142139435,5.0,0.0,3.20642113685608,0.402368932962418,5.0,1.1462,10.0,0.555555555555556
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.113077633082867,31.9720726013184,124.48,0.287457466125488,6.43786982248521,0.458566069602966,3.99583766909469,0.211335301399231,0.474854648113251,0.111281804740429,0.113859154284,3.02099990844727,71.0437,1.0,,11.8900003433228,6.43787002563477,3.99583768844604,256.201996803284,,0.0,0.277918189764023,5.0,0.0,3.43521189689636,1.44570577144623,5.0,3.6422,14.409972299169,0.210526315789474
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.0,34.9688529968262,119.25,0.202978551387787,9.87128177393186,0.0,5.3890306122449,-0.0242920722812414,0.422605067491531,0.0709505453705788,0.132178902626038,2.51600003242493,100.4916,1.0,0.0418549664318562,11.9966526031494,9.87128162384033,5.38903045654297,385.673990249634,449.181060791016,0.0,0.312695205211639,6.0,2.0,4.46844434738159,2.27563285827637,7.0,1.8128,22.68,0.166666666666667
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,16.0169315338135,73.13,0.0,4.83950617283951,1.0,4.5,0.0158358979970217,0.0,0.0,0.0,-1.65600001811981,31.5176,1.0,0.0533652864396572,11.9989995956421,4.83950614929199,4.5,124.054997444153,232.514297485352,1.0,0.173623979091644,5.0,1.0,3.11078596115112,0.577350258827209,5.0,-1.0472,9.0,0.5
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0279508493840694,14.0147838592529,70.35,0.381648242473602,4.03292181069959,0.877205312252045,1.76454293628809,0.0310797151178122,0.715386986732483,0.107306219637394,0.158119574189186,1.47300004959106,60.9574,0.0,0.0470089204609394,11.9884147644043,4.03292179107666,1.76454293727875,202.155996322632,372.134857177734,1.0,0.164086848497391,3.0,0.0,5.75795888900757,1.29174244403839,4.0,1.2375,11.1111111111111,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,78.91943359375,40.46,0.0,3.92,0.0,2.0,-0.313291847705841,0.0,0.0,0.0,1.20200002193451,44.1926,0.0,0.0455376207828522,11.9988565444946,3.92000007629395,2.0,251.860996246338,254.347076416016,0.0,0.0948595255613327,2.0,0.0,5.10343742370605,0.70710676908493,2.0,0.7472,9.0,0.5
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.102062076330185,31.9720726013184,143.54,0.274971663951874,9.27392257121987,1.06365919113159,4.6464,0.124416038393974,0.521347045898438,0.136952355504036,0.158318534493446,2.37199997901917,98.0576,0.0,0.0443695709109306,11.9989995956421,9.27392292022705,4.646399974823,344.266994476318,507.875823974609,1.0,0.209699988365173,7.0,0.0,4.09605979919434,1.43883216381073,6.0,2.5807,19.7530864197531,0.259259259259259
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%29,0.0634834766387939,16.0169982910156,124.63,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.292658805847168,0.435857951641083,0.0643191561102867,0.060931321233511,1.59899997711182,43.2324,0.0,,11.9989995956421,4.24489784240723,2.34319519996643,192.089996337891,,0.0,0.277996480464935,4.0,1.0,3.3565993309021,1.12200844287872,4.0,1.1736,10.5155555555556,0.133333333333333
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%29,0.0840206891298294,16.0170001983643,107.15,0.352559179067612,5.55765595463138,1.33748066425323,3.25,0.205719798803329,0.385379761457443,0.0795777291059494,0.0529007539153099,1.52999997138977,51.7322,2.0,,11.9989995956421,5.55765581130981,3.25,216.111995697021,,1.0,0.278241068124771,6.0,0.0,3.3496081829071,1.10649311542511,5.0,0.648,12.4567474048443,0.176470588235294
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%2C2-5H3,0.0,16.0068950653076,100.41,0.0,11.0394808004327,0.0,6.49108367626886,0.22231836616993,0.0,0.0,0.0,1.22800004482269,102.4009,0.0,0.0304360445588827,11.9884052276611,11.0394811630249,6.49108362197876,378.230990409851,524.887512207031,1.0,0.295939773321152,7.0,2.0,4.2905216217041,2.7260901927948,7.0,1.5084,25.2622222222222,0.1
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,14.0499544143677,23.79,0.0,3.0,0.0,4.0,-0.00327045749872923,0.0,0.0,0.0,0.319999992847443,15.81,0.0,0.0378320887684822,11.9530916213989,3.0,4.0,50.0399990081787,214.438507080078,0.0,0.312460422515869,1.0,0.0,3.51580190658569,0.0,1.0,0.69598,4.0,0.0
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,34.9693794250488,0.0,0.0,2.25,0.0,4.0,-0.000162440846906975,0.0,0.0,0.0,1.68900001049042,25.19,0.0,0.0293876323848963,11.9985990524292,2.25,4.0,83.496997833252,356.175018310547,0.0,0.114273779094219,0.0,0.0,5.42349481582642,0.40824830532074,0.0,1.9249,5.0,0.25
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%29,0.159020692110062,31.9720726013184,126.84,0.321975260972977,4.24489795918367,0.200000002980232,2.34319526627219,0.132507562637329,0.435857951641083,0.159856364130974,0.137766435742378,1.60199999809265,51.0484,0.0,,11.9989995956421,4.24489784240723,2.34319519996643,206.161997795105,,0.0,0.277895539999008,3.0,1.0,3.41176962852478,1.12200844287872,3.0,2.2471,10.5155555555556,0.133333333333333
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,15.9949169158936,35.25,0.0833333358168602,3.2396694214876,0.0,1.70414201183432,0.0456021428108215,0.142258897423744,0.0277777779847383,0.027377737686038,0.564000010490417,37.4064,0.0,0.0525689758360386,11.9935121536255,3.23966932296753,1.70414197444916,114.082997322083,338.9150390625,0.0,0.092901661992073,2.0,0.0,4.79683923721313,0.402368932962418,2.0,1.2774,7.11111111111111,0.111111111111111
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%2C1-6H2,0.0,16.000804901123,169.77,0.0680413842201233,9.9039780521262,3.57165241241455,5.0,-1.50678479671478,0.117851130664349,0.0111803403124213,0.0149999996647239,-3.11100006103516,69.7788,0.0,0.0756566002964973,11.9962682723999,9.90397834777832,5.0,288.134994506836,282.674987792969,3.0,0.215169817209244,12.0,0.0,4.46432781219482,1.0,12.0,-4.0104,19.047619047619,0.428571428571429
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%29,0.0,16.0060291290283,74.05,0.151374712586403,7.85204081632653,0.0,5.37890625,0.0260024257004261,0.302046418190002,0.0518340393900871,0.0709469616413116,1.78699994087219,80.8015,2.0,0.0430611222982407,11.9884796142578,7.85204076766968,5.37890625,254.183994293213,481.873260498047,0.0,0.282760590314865,5.0,0.0,4.72460412979126,1.50754058361053,5.0,3.1476,16.3718820861678,0.142857142857143
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,13.0666666666667,1.0,13.0,-0.0256960652768612,0.0,0.0,0.0,5.6269998550415,70.269,1.0,0.0236781220883131,11.9989995956421,13.0666666030884,13.0,200.155995368958,616.957946777344,1.0,0.173610404133797,3.0,0.0,3.14563846588135,0.288675129413605,3.0,4.5205,16.0,0.8
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,34.9701538085938,0.0,0.0,3.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,1.74000000953674,21.44,0.0,0.0285963863134384,11.998706817627,3.0,4.0,94.9279975891113,301.220977783203,0.0,0.110870480537415,0.0,0.0,5.09803342819214,0.0,0.0,1.464,4.0,0.333333333333333
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%2C1-3H3,0.0,15.9989309310913,83.83,0.0925925895571709,5.17479191438763,0.0,2.28435455086258,-0.401315569877625,0.35532808303833,0.0352668538689613,0.113163016736507,2.54999995231628,62.7916,0.0,0.0434347689151764,11.8900003433228,5.17479181289673,2.28435444831848,236.137993812561,297.292663574219,0.0,0.203970283269882,5.0,2.0,5.10836315155029,1.69714093208313,5.0,1.721,14.409972299169,0.0
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,0.0,15.9999971389771,94.83,0.16573129594326,5.080078125,0.0,2.08601177003169,-0.101228602230549,0.453905135393143,0.0614449754357338,0.116451077163219,0.976000010967255,64.7434,0.0,0.0520426519215107,11.9961957931519,5.080078125,2.08601188659668,248.148993492126,283.069122314453,0.0,0.198165521025658,5.0,0.0,5.21570014953613,1.54314255714417,5.0,1.5788,13.9591836734694,0.0
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%29,0.0279508493840694,14.0060968399048,57.46,0.39694020152092,3.7856,0.63245552778244,1.55555555555556,-0.0541943870484829,0.666987478733063,0.114389039576054,0.155846387147903,1.74300003051758,58.4254,0.0,0.0474828742444515,11.8500003814697,3.78559994697571,1.55555558204651,188.148996353149,391.862274169922,1.0,0.158499091863632,2.0,0.0,5.75915718078613,1.00306725502014,3.0,1.5341,10.1730103806228,0.0
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,15.9949207305908,29.8,0.185395404696465,9.20918367346939,0.63245552778244,5.9504132231405,0.0527611821889877,0.176776692271233,0.0526229776442051,0.0420931950211525,1.04499995708466,88.0927,0.0,0.0408083014190197,11.9883184432983,9.20918369293213,5.9504132270813,262.206994056702,604.466064453125,2.0,0.109253264963627,3.0,0.0,4.75959014892578,1.14982986450195,3.0,1.2413,17.3553719008264,0.318181818181818
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,34.9720077514648,0.0,0.136082768440247,5.10416666666667,0.0,2.83111111111111,-0.0354336723685265,0.350732952356339,0.0481125228106976,0.133165210485458,3.69400000572205,71.918,0.0,0.0169702991843224,11.9985237121582,5.10416650772095,2.83111119270325,285.943992614746,596.659057617188,0.0,0.129345774650574,0.0,0.0,6.36515235900879,1.32092034816742,0.0,5.9672,12.4567474048443,0.0588235294117647
InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.127240225672722,16.0066509246826,97.5,0.383276641368866,7.935,0.0,3.70408163265306,0.0275149717926979,0.594116032123566,0.225366085767746,0.301487296819687,0.5,87.2165,0.0,0.0442014746367931,11.9884386062622,7.93499994277954,3.70408153533936,326.198991775513,426.52880859375,1.0,0.360350370407104,6.0,3.0,4.87631988525391,2.11449432373047,6.0,0.317300000000001,19.7530864197531,0.037037037037037
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,15.9949169158936,32.67,0.102062076330185,3.11111111111111,1.0,1.8,-0.0205103885382414,0.0721687823534012,0.0527046285569668,0.0235702265053988,0.501999974250793,28.9052,1.0,0.0321743711829185,11.8999996185303,3.11111116409302,1.79999995231628,104.067997932434,312.837860107422,1.0,0.0997780188918114,3.0,0.0,3.23502898216248,0.20412415266037,3.0,0.8676,6.125,0.125
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0,34.9688529968262,35.53,0.16666667163372,7.51300728407908,0.0,4.73338203067933,0.163060948252678,0.23848395049572,0.0555555559694767,0.0706150457262993,2.96399998664856,83.611,0.0,0.0340381897985935,11.8500003814697,7.51300716400146,4.73338222503662,287.636992454529,580.36083984375,0.0,0.293601423501968,3.0,0.0,4.57387161254883,2.08073353767395,3.0,4.3374,17.3553719008264,0.227272727272727
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,15.9949178695679,68.01,0.102062076330185,4.0,0.0,2.28571428571429,0.0307378731667995,0.0589255653321743,0.0248451996594667,0.0124225998297334,-1.71599996089935,35.8906,0.0,0.0604942925274372,11.8500003814697,4.0,2.28571438789368,130.085997581482,261.792816162109,0.0,0.244296982884407,4.0,0.0,4.60374212265015,0.402368932962418,4.0,-0.3149,8.1,0.2
InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0,31.9730758666992,140.65,0.416666656732559,18.5562130177515,0.0,11.2753019575177,0.011536018922925,0.489859610795975,0.138888895511627,0.173610210418701,2.83800005912781,196.6482,0.0,0.0365304090082645,11.9932041168213,18.5562133789062,11.2753019332886,670.577987670898,1178.11828613281,2.0,0.296151638031006,6.0,0.0,6.05090713500977,5.20675182342529,8.0,8.3504,41.1694101508916,0.222222222222222
InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.127240225672722,16.0009498596191,122.49,0.498593986034393,7.78799351000541,0.0,3.68,-0.00929171871393919,0.846446871757507,0.277311682701111,0.393492609262466,-1.13999998569489,89.6208,0.0,,11.9943132400513,7.78799343109131,3.6800000667572,342.197991371155,,0.0,0.296488493680954,7.0,3.0,4.8781156539917,2.73552751541138,7.0,0.136600000000001,20.7270408163265,0.0357142857142857
InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,31.9743843078613,238.2,0.25,10.285,0.0,6.02770083102493,0.112716481089592,0.534966230392456,0.0902777761220932,0.179156795144081,-1.82099997997284,118.6129,1.0,0.054332111030817,11.9989995956421,10.2849998474121,6.02770090103149,524.424993515015,511.098907470703,0.0,0.315462589263916,9.0,0.0,5.59167242050171,5.5665111541748,12.0,4.2066,28.0193905817175,0.131578947368421
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,15.9974184036255,12.53,0.268728733062744,2.31952662721893,0.0,0.996539792387543,0.000579445681069046,0.294627815485001,0.087630569934845,0.0826685503125191,1.00499999523163,35.135,0.0,0.0424577817320824,11.9967775344849,2.31952667236328,1.27999997138977,112.086997032166,291.929321289062,0.0,0.106728918850422,1.0,1.0,5.11977910995483,0.333333343267441,1.0,1.7579,5.76,0.1
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,34.9693794250488,69.19,0.0680413842201233,5.77777777777778,0.0,4.38781163434903,-0.39618182182312,0.164266422390938,0.0180421955883503,0.0365953594446182,2.18400001525879,54.7514,2.0,0.0363335162401199,11.9985437393188,5.77777767181396,4.3878116607666,201.575996398926,438.720794677734,0.0,0.209974110126495,3.0,2.0,5.2450704574585,1.10517168045044,3.0,0.6209,12.0714285714286,0.142857142857143
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,78.91943359375,80.92,0.0,5.61224489795918,0.0,3.515625,0.00106764759402722,0.0,0.0,0.0,-0.272000014781952,51.6152,0.0,0.050634328275919,11.9988508224487,5.61224508285522,3.515625,295.869995117188,256.482788085938,0.0,0.11297070235014,4.0,4.0,5.58353137969971,0.856304705142975,4.0,-0.7802,12.0,0.454545454545455
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,15.9959182739258,29.46,0.0833333358168602,3.2396694214876,0.0,2.0,-0.00613918621093035,0.142258897423744,0.0277777779847383,0.0237628296017647,0.975000023841858,34.6588,,0.0582509748637676,11.8500003814697,3.23966932296753,2.0,116.074996948242,268.207733154297,,0.120789863169193,2.0,0.0,4.66280746459961,0.492799282073975,2.0,1.4008,7.11111111111111,0.111111111111111
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.0,34.9688529968262,53.31,0.185395404696465,7.31985731272295,0.0,3.81440443213296,-0.0358856171369553,0.176031038165092,0.0598527938127518,0.0614234358072281,3.01500010490417,78.9475,0.0,0.0570504851639271,11.8500003814697,7.31985712051392,3.81440448760986,273.633993148804,446.561828613281,0.0,0.277588784694672,3.0,0.0,4.82572317123413,1.50997591018677,3.0,3.7262,16.3718820861678,0.19047619047619
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,34.9693794250488,0.0,0.0,2.25,0.0,4.0,-0.00710728205740452,0.0,0.0,0.0,1.71300005912781,25.284,0.0,0.0231354143470526,11.9985990524292,2.25,4.0,83.496997833252,353.682800292969,0.0,0.0883190557360649,0.0,0.0,5.41268491744995,0.40824830532074,0.0,2.1489,5.0,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,16.0168170928955,32.67,0.0,8.1,1.0,6.4,-0.0211941730231047,0.0,0.0,0.0,2.42499995231628,47.184,1.0,0.0236642304807901,11.9989995956421,8.10000038146973,6.40000009536743,140.10099697113,417.011901855469,1.0,0.173747673630714,3.0,0.0,3.38467359542847,0.20412415266037,3.0,2.57,11.0,0.7
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,15.9987010955811,49.69,0.0,6.0,0.0,6.0,0.228310003876686,0.0,0.0,0.0,-1.39800000190735,24.9906,0.0,0.0620382353663445,11.9964618682861,6.0,6.0,96.040997505188,196.900787353516,0.0,0.0921628996729851,3.0,0.0,3.68357276916504,0.0,3.0,-1.0124,7.0,0.666666666666667
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,15.9959192276001,52.82,0.0833333358168602,4.13265306122449,,3.26530612244898,-0.00854060240089893,0.142258897423744,0.0277777779847383,0.0248451996594667,0.61599999666214,43.5046,,0.0503811128437519,11.8500003814697,4.13265323638916,3.26530623435974,142.09299659729,270.611511230469,,0.137440055608749,3.0,0.0,4.69335746765137,0.901047587394714,3.0,2.0001,9.09090909090909,0.0909090909090909
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%29,0.0,34.9693794250488,85.49,0.0,6.45333333333333,1.41421353816986,5.33333333333333,-0.127821713685989,0.0,0.0,0.0,0.270999997854233,49.5606,2.0,0.0303425043821335,11.9985628128052,6.45333337783813,5.33333349227905,197.536995887756,378.747100830078,1.0,0.238308697938919,6.0,2.0,3.60582327842712,1.11336660385132,6.0,0.8494,13.0,0.416666666666667
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%29,0.0,15.9982614517212,41.82,0.0833333358168602,5.671875,0.0,4.1522491349481,-0.00526176439598203,0.117851130664349,0.0277777779847383,0.0237628296017647,1.36000001430511,53.0088,1.0,0.0427496656775475,11.9962491989136,5.671875,4.15224933624268,166.114995956421,366.512969970703,0.0,0.161129385232925,3.0,0.0,4.70232963562012,0.81649661064148,3.0,2.6932,11.0769230769231,0.230769230769231
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%29,0.0,34.9688529968262,85.89,0.136082768440247,6.62993572084481,0.0,3.85484830458061,-0.082136370241642,0.311449229717255,0.0767608880996704,0.2112747579813,1.42700004577637,75.9972,0.0,0.0267020892351866,11.9961957931519,6.62993574142456,3.85484838485718,313.67699432373,407.021148681641,1.0,0.311654657125473,4.0,2.0,4.62834453582764,2.48182725906372,5.0,2.3888,17.3553719008264,0.136363636363636
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,15.9982614517212,67.77,0.0,11.0769230769231,0.0,13.0909090909091,-0.00447875773534179,0.0,0.0,0.0,2.89299988746643,57.1356,0.0,0.0436411909759045,11.9962329864502,11.0769233703613,13.0909090042114,178.125995635986,377.879333496094,0.0,0.278729856014252,1.0,0.0,3.72104740142822,0.40824830532074,2.0,0.489099999999999,14.0,0.769230769230769
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,14.0050954818726,27.96,0.185395404696465,6.80529300567108,0.365148365497589,4.30178326474623,-0.00840331241488457,0.179206877946854,0.0598527938127518,0.0391895808279514,3.12299990653992,71.387,2.0,0.0355253666639328,11.8500003814697,6.80529308319092,4.30178308486938,210.174995422363,519.48681640625,1.0,0.103802911937237,3.0,0.0,5.974524974823,0.90824830532074,3.0,4.168,13.4320987654321,0.166666666666667
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%29,0.0544331036508083,16.0170707702637,118.11,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.301262348890305,0.435857951641083,0.0515597760677338,0.0492051392793655,0.672999978065491,42.4868,0.0,0.0411126278340816,11.9989995956421,4.24489784240723,2.34319519996643,194.08199596405,382.982269287109,0.0,0.335358798503876,5.0,0.0,3.33990859985352,1.12200844287872,5.0,1.4666,10.5155555555556,0.133333333333333
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,14.0092792510986,52.04,0.0833333358168602,2.52,0.0,1.48760330578512,0.007046930026263,0.16666667163372,0.0277777779847383,0.0320750139653683,-0.167999997735023,35.2668,0.0,0.0606510154902935,11.9935512542725,2.51999998092651,1.48760330677032,100.079998016357,275.081848144531,0.0,0.0639757141470909,2.0,0.0,5.67403602600098,0.471404522657394,2.0,0.851,6.125,0.0
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0,15.9959268569946,30.74,0.20412415266037,10.518626734843,0.0,5.51770095793419,0.00131367926951498,0.102062076330185,0.0641500279307365,0.0320750139653683,4.98299980163574,108.5327,0.0,0.0351010300219059,11.8500003814697,10.518627166748,5.51770114898682,322.257991790771,588.305419921875,1.0,0.258716732263565,2.0,2.0,4.36907863616943,1.86007499694824,2.0,3.2375,22.2908093278464,0.333333333333333
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,15.9982604980469,76.75,0.0,4.7603305785124,1.0,4.48,-0.0836131647229195,0.0,0.0,0.0,0.92900002002716,37.6945,1.0,0.0480007752776146,11.9963998794556,4.76033067703247,4.48000001907349,134.073997497559,258.850708007812,1.0,0.253991484642029,5.0,1.0,3.37362122535706,0.90824830532074,5.0,1.1186,10.0,0.444444444444444
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.039283711463213,16.0007247924805,30.21,0.102062076330185,2.34375,0.0,1.18518518518519,0.13036136329174,0.102062076330185,0.0226804614067078,0.00925925932824612,1.057000041008,24.0955,0.0,,11.9939661026001,2.34375,1.1851851940155,92.0529975891113,,0.0,0.203258097171783,1.0,0.0,3.51624727249146,0.20412415266037,2.0,1.0921,5.14285714285714,0.142857142857143
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.0,34.9698524475098,71.01,0.0833333358168602,9.03125,0.0,5.87755102040816,0.148728415369987,0.107038088142872,0.0277777779847383,0.0320644564926624,-0.565999984741211,78.3026,0.0,0.0410231575369835,11.9962062835693,9.03125,5.87755107879639,287.06099319458,442.120269775391,1.0,0.295597225427628,2.0,1.0,4.10146331787109,1.10649311542511,3.0,-0.1265,17.0526315789474,0.421052631578947
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,15.9949169158936,17.07,0.0589255653321743,2.56,0.0,2.28571428571429,0.0151210743933916,0.235702261328697,0.0360843911767006,0.122984565794468,1.98199999332428,41.779,0.0,0.0240851305425167,11.8999996185303,2.55999994277954,2.28571438789368,124.097996711731,305.713958740234,0.0,0.155949324369431,1.0,0.0,4.75880908966064,1.78445708751678,1.0,2.3218,8.1,0.0
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%29,0.0,31.9735279083252,176.11,0.168957859277725,9.0944,0.0,5.50676378772112,-0.113961592316628,0.491633713245392,0.0629317909479141,0.171208724379539,2.15599989891052,106.4566,2.0,0.028481749817729,11.9989995956421,9.09440040588379,5.50676393508911,432.34999370575,923.857360839844,0.0,0.317825496196747,7.0,0.0,6.39494514465332,4.49929523468018,9.0,5.8558,24.638671875,0.125
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0729166641831398,34.9739608764648,80.26,0.588782012462616,4.01388888888889,0.0,1.36979785969084,-0.171507894992828,2.0444324016571,0.54183828830719,1.89923989772797,1.2849999666214,68.704,0.0,0.0449371449649334,11.9985370635986,4.01388883590698,1.36979782581329,384.812990188599,329.476196289062,0.0,0.267359584569931,2.0,2.0,5.2109375,3.01980042457581,4.0,0.5641,15.39,0.1
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,15.9982614517212,76.75,0.0,7.63888888888889,1.0,6.25,-0.0830141082406044,0.0,0.0,0.0,2.33899998664856,46.9985,1.0,0.0331656634807587,11.996319770813,7.63888883590698,6.25,158.095996856689,352.129852294922,1.0,0.253991901874542,5.0,0.0,3.36379647254944,0.5,5.0,2.0429,12.0,0.636363636363636
InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,15.9992923736572,133.03,0.0,8.18685121107266,1.41421353816986,6.9757785467128,-0.0804552808403969,0.0,0.0,0.0,-3.08800005912781,52.2264,2.0,0.0422940589487553,11.996319770813,8.18685150146484,6.97577857971191,204.100996017456,341.302398681641,1.0,0.295271992683411,6.0,1.0,3.21732497215271,1.04044008255005,7.0,-2.3458,15.0,0.5
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,,32.67,0.122617043554783,4.10763888888889,1.0,1.96875,0.00809386279433966,0.297409504652023,0.0439152084290981,0.100574560463428,1.06299996376038,59.2462,1.0,0.0289455521851778,,4.10763883590698,1.96875,188.144995689392,443.642608642578,0.0,,3.0,0.0,,1.67619574069977,3.0,3.4349,11.484375,0.0625
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,14.0030794143677,26.02,0.151374712586403,3.1640625,0.0,1.6,-0.000175877154106274,0.282117545604706,0.0518340393900871,0.0737416818737984,1.67700004577637,48.3604,0.0,0.0483482964336872,11.8500003814697,3.1640625,1.60000002384186,134.116996765137,346.363311767578,0.0,0.123880438506603,1.0,0.0,5.73497915267944,0.622008442878723,1.0,2.422,7.63888888888889,0.0
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0628882050514221,15.9969272613525,76.26,0.411054402589798,4.93827160493827,0.577350258827209,2.29072315558802,0.150061786174774,0.671273171901703,0.104837149381638,0.120751820504665,2.58500003814697,61.716,1.0,0.0399310328066349,11.9884147644043,4.93827152252197,2.29072308540344,222.138995170593,416.168304443359,0.0,0.27791365981102,3.0,0.0,3.42927932739258,1.10549890995026,3.0,3.0257,12.0554016620499,0.105263157894737
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%2C1-5H3,0.0833333358168602,34.969856262207,29.54,0.47696790099144,15.48,0.0,7.84765625,0.133353546261787,1.06582605838776,0.399425983428955,0.893241763114929,4.80000019073486,186.725,0.0,0.0235660206526518,11.8999996185303,15.4799995422363,7.84765625,585.339984893799,1275.22436523438,1.0,0.262490808963776,3.0,5.0,4.8863673210144,3.69371318817139,3.0,10.4663,35.3107638888889,0.291666666666667
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,16.0016536712646,163.25,0.0,8.99173553719008,1.41421353816986,5.68047337278106,-0.0366232059895992,0.0,0.0,0.0,-3.41100001335144,58.58,2.0,0.056425679475069,11.9962921142578,8.99173545837402,5.68047332763672,250.101994514465,250.015655517578,1.0,0.236468508839607,10.0,4.0,3.26925539970398,1.25867366790771,10.0,-2.8439,18.0,0.470588235294118
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%2C1-2H3,0.0294627826660872,15.9989385604858,46.15,0.222222223877907,12.3688888888889,0.0,7.42439737034332,0.398305952548981,0.312285453081131,0.0548540242016315,0.0733043998479843,3.28099989891052,92.762,0.0,0.0312488134950399,11.8900003433228,12.3688888549805,7.42439746856689,308.203991889954,809.144348144531,0.0,0.15946426987648,5.0,0.0,5.0154275894165,0.666666686534882,5.0,3.7177,20.3136,0.52
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.111803397536278,15.9949169158936,32.67,0.102062076330185,2.34375,1.0,1.18518518518519,-0.0246056914329529,0.102062076330185,0.0500000007450581,0.020412415266037,0.46000000834465,24.3822,1.0,0.0266413781791925,11.8999996185303,2.34375,1.1851851940155,92.0569982528687,325.267242431641,1.0,0.097747191786766,3.0,0.0,3.12324786186218,0.20412415266037,3.0,0.7015,5.14285714285714,0.142857142857143
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,15.9977855682373,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0417371280491352,0.0721687823534012,0.0456435456871986,0.020412415266037,0.564999997615814,25.4672,1.0,0.0330044999718666,11.9969358444214,3.11111116409302,1.79999995231628,108.055997848511,290.378967285156,1.0,0.0981993824243546,4.0,0.0,3.01718497276306,0.20412415266037,4.0,0.6331,6.125,0.125
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,15.9949188232422,32.67,0.0,9.2421875,1.0,6.9757785467128,-0.0211942940950394,0.0,0.0,0.0,4.59000015258789,61.3182,1.0,0.0260013211518526,11.8999996185303,9.2421875,6.97577857971191,188.144995689392,466.399749755859,1.0,0.097393698990345,3.0,0.0,3.46332454681396,0.20412415266037,3.0,3.8223,13.0666666666667,0.0666666666666667
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%2C4-5H2,0.0,19.0038166046143,81.65,0.0,7.26643598615917,1.0,4.11032990805841,0.00148752145469189,0.0,0.0,0.0,4.00699996948242,70.2988,1.0,0.0154005419462919,11.9974756240845,7.43801641464233,12.25,294.179993629456,471.264282226562,1.0,0.410350888967514,5.0,0.0,3.11112141609192,3.32544445991516,7.0,0.735799999999999,16.84375,0.208333333333333
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0340206921100616,16.0169982910156,127.43,0.151374712586403,5.77777777777778,0.365148365497589,4.38781163434903,0.24694661796093,0.243120849132538,0.0348563715815544,0.0299908090382814,2.30399990081787,48.6152,1.0,0.0511392243206501,11.9989995956421,5.77777767181396,4.3878116607666,192.089996337891,411.273712158203,0.0,0.278227478265762,6.0,0.0,3.3362238407135,1.11237239837646,5.0,1.1273,12.0714285714286,0.285714285714286
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%2C1-2H3,0.0,16.0168743133545,52.98,0.157617628574371,6.43786982248521,1.0,3.32179930795848,0.0449223928153515,0.241395398974419,0.0654083490371704,0.114277958869934,1.36800003051758,64.4639,1.0,0.0297937579452991,11.9989995956421,6.43787002563477,3.32179927825928,230.161994934082,439.200347900391,2.0,0.23428700864315,5.0,2.0,3.4320969581604,1.145756483078,5.0,1.7786,14.409972299169,0.157894736842105
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%29,0.0,30.973762512207,162.81,0.0,8.203125,0.0,5.55149744338934,-0.310027956962585,0.0,0.0,0.0,3.35999989509583,77.1466,0.0,0.0266701802611351,11.8900003433228,11.1111106872559,9.67901229858398,296.157994270325,500.948913574219,0.0,0.453915268182755,9.0,0.0,3.51460242271423,0.926776707172394,8.0,2.7788,18.3402646502836,0.173913043478261
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,34.970157623291,52.04,0.136082768440247,5.10416666666667,0.0,2.83111111111111,0.0187403708696365,0.350732952356339,0.0481125228106976,0.106388509273529,1.55599999427795,70.7228,0.0,0.0397206619381905,11.9985237121582,5.10416650772095,2.83111119270325,243.05199432373,433.977935791016,0.0,0.136612713336945,2.0,0.0,6.11198806762695,1.27614235877991,2.0,3.8248,12.4567474048443,0.0588235294117647
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,16.0168704986572,45.82,0.0833333358168602,3.40828402366864,0.0,2.28571428571429,-0.0142387691885233,0.131445854902267,0.0277777779847383,0.0402003787457943,3.21700000762939,40.001,0.0,0.0244629736989737,11.9989995956421,3.40828394889832,2.28571438789368,130.081996917725,389.209075927734,0.0,0.175347775220871,2.0,0.0,3.5094678401947,0.788675129413605,0.0,2.4264,8.1,0.1
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.941946685314178,34.9799118041992,0.0,3.5625,2.33333333333333,0.0,0.478710002519526,-0.694082379341125,11.3125,4.06130933761597,13.5892601013184,6.35799980163574,97.546,0.0,0.00365295610390604,11.9985313415527,2.33333325386047,0.478709995746613,545.545986175537,494.913940429688,0.0,0.228884190320969,0.0,0.0,9.8203125,5.0,0.0,6.223,14.3520710059172,0.0
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%29,0.0,15.9969272613525,75.02,0.113402299582958,5.32544378698225,0.5,2.56,-0.407505929470062,0.314383894205093,0.0414556711912155,0.0965318158268929,0.381000012159348,61.431,0.0,0.0372889302670956,11.988395690918,5.32544374465942,2.55999994277954,220.142994880676,337.94091796875,1.0,0.27084031701088,3.0,1.0,4.37377738952637,1.3893735408783,5.0,0.0883,13.4320987654321,0.111111111111111
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%29,0.113077633082867,31.9720726013184,138.14,0.287457466125488,4.88842975206612,0.338061690330505,2.57142857142857,0.155019819736481,0.499262422323227,0.111281804740429,0.119003258645535,0.989000022411346,56.4481,0.0,,11.9989995956421,4.88842964172363,2.57142853736877,220.168997764587,,0.0,0.277917504310608,5.0,0.0,3.40932416915894,1.03745746612549,5.0,2.1201,11.484375,0.1875
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,15.9959173202515,26.3,0.0,4.16666666666667,0.0,3.84,-0.0217447988688946,0.0,0.0,0.0,0.955999970436096,26.83,0.0,0.0377846173942089,11.789999961853,4.16666650772095,3.83999991416931,92.0529975891113,245.697937011719,0.0,0.285360097885132,2.0,0.0,3.96330833435059,0.288675129413605,2.0,0.7355,7.0,0.5
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,34.9701538085938,4.44,0.0,5.14285714285714,0.0,5.0,0.141528129577637,0.0,0.0,0.0,1.59300005435944,40.1947,0.0,0.0286842081695795,11.9985771179199,5.14285707473755,5.0,144.96799659729,429.329681396484,1.0,0.105477936565876,0.0,0.0,5.33647203445435,0.288675129413605,0.0,-0.0213,8.0,0.571428571428571
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,16.0169315338135,73.13,0.0,6.125,1.0,4.5,0.0912355184555054,0.0,0.0,0.0,-1.692999958992,31.5396,1.0,0.0671634078025818,11.9989995956421,6.125,4.5,124.054997444153,235.665115356445,1.0,0.17384572327137,5.0,0.0,3.20545434951782,0.20412415266037,5.0,-1.0456,9.0,0.625
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%29,0.0,16.0093593597412,301.45,0.0,27.5625,0.0,24.1229672532858,0.176066890358925,0.0,0.0,0.0,1.73099994659424,170.6585,0.0,0.0344424545764923,11.9961042404175,27.5625,24.1229667663574,662.365983009338,728.848327636719,0.0,0.283436745405197,11.0,10.0,3.94511389732361,4.36735963821411,15.0,-3.49139999999999,50.0,0.63265306122449
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,16.0169315338135,73.13,0.0,6.69421487603306,1.0,5.28925619834711,0.0156038934364915,0.0,0.0,0.0,-1.04100000858307,40.6576,1.0,0.0482224375009537,11.9989995956421,6.69421482086182,5.28925609588623,148.076996803284,299.289733886719,1.0,0.17403319478035,5.0,1.0,3.3711256980896,0.492799282073975,5.0,-0.491,11.0,0.6
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%2C1-3H3,0.0721687823534012,15.9969301223755,43.37,0.428855359554291,6.02055164954029,0.0,2.64412070759625,0.00770367262884974,0.957115232944489,0.327493518590927,0.699958086013794,3.77500009536743,92.264,0.0,0.0308657139539719,11.8999996185303,6.02055168151855,2.64412069320679,300.2279920578,526.335510253906,0.0,0.258329272270203,3.0,4.0,4.0418062210083,2.71815133094788,3.0,4.45,17.4156378600823,0.0740740740740741
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,34.9720077514648,18.46,0.16666667163372,4.83555555555556,0.0,2.4,-0.067031167447567,0.536491930484772,0.0520833320915699,0.152568072080612,4.15999984741211,73.072,0.0,,11.9985237121582,4.83555555343628,2.40000009536743,317.94199180603,,0.0,0.168600007891655,2.0,0.0,6.6611008644104,1.60947573184967,2.0,6.1982,13.005,0.0
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,78.91943359375,60.16,0.16573129594326,5.080078125,0.0,2.08601177003169,-0.0514332093298435,0.453905135393143,0.0614449754357338,0.17352993786335,1.80400002002716,79.5614,0.0,0.0327612943947315,11.9988346099854,5.080078125,2.08601188659668,373.966993331909,460.073425292969,0.0,0.197130918502808,3.0,0.0,6.01527261734009,1.54314255714417,3.0,3.5692,13.9591836734694,0.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,31.972677230835,84.81,0.0833333358168602,2.52,0.0,1.8,-0.108617559075356,0.16666667163372,0.0166666675359011,0.0298142395913601,-0.27700001001358,30.9488,0.0,0.0650400593876839,11.9985370635986,2.51999998092651,1.79999995231628,124.123999595642,209.230728149414,0.0,0.22392526268959,4.0,0.0,4.76155948638916,0.577350258827209,4.0,0.4709,6.125,0.0
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%29,0.0,34.9688529968262,155.41,0.0453609228134155,8.44444444444444,1.41421353816986,4.49632653061224,0.164539396762848,0.200232788920403,0.0261891391128302,0.0653670728206635,-1.57200002670288,67.052,2.0,0.0594947524368763,11.9962682723999,8.44444465637207,4.4963264465332,297.565993309021,333.381561279297,1.0,0.236936092376709,10.0,5.0,3.55236673355103,1.32572078704834,10.0,-2.0775,18.05,0.3
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,16.0059242248535,17.07,0.0,6.0,0.0,6.0,-0.0030517578125,0.0,0.0,0.0,1.5110000371933,30.018,0.0,0.0439439825713634,11.9886989593506,6.0,6.0,88.0649976730347,327.736358642578,0.0,0.22660993039608,1.0,0.0,3.51526832580566,0.0,1.0,1.3176,7.0,0.333333333333333
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,16.0168170928955,56.46,0.0,4.16666666666667,1.0,2.66666666666667,-0.0777772441506386,0.0,0.0,0.0,-0.0560000017285347,23.788,1.0,0.0289584454149008,11.9989995956421,4.16666650772095,2.66666674613953,94.0529985427856,200.114807128906,1.0,0.232184827327728,4.0,0.0,3.0316948890686,0.20412415266037,4.0,0.47078,7.0,0.333333333333333
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,16.0168151855469,32.67,0.0,3.2,1.0,3.0,-0.0252580642700195,0.0,0.0,0.0,0.148000001907349,24.099,1.0,0.0237661246210337,11.9989995956421,3.20000004768372,3.0,80.0459985733032,288.270172119141,1.0,0.173511236906052,3.0,0.0,2.98603677749634,0.288675129413605,3.0,0.6195,6.0,0.4
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%29,0.231455028057098,34.9698524475098,49.36,0.534517824649811,4.83555555555556,0.0,2.96296296296296,0.15294186770916,0.611966192722321,0.363080412149429,0.332137167453766,2.25799989700317,68.6375,0.0,0.0414521731436253,11.9885129928589,4.83555555343628,3.32179927825928,275.045992851257,517.322570800781,0.0,0.361884593963623,2.0,1.0,4.24156522750854,2.87827062606812,3.0,2.2551,14.409972299169,0.210526315789474
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0255155190825462,15.9949178695679,39.16,0.37359693646431,3.53875236294896,0.0,1.546875,-0.0224783755838871,0.648104131221771,0.110759600996971,0.144879311323166,1.21399998664856,58.1324,0.0,0.0460417680442333,11.8500003814697,3.53875231742859,1.546875,174.13799571991,376.611907958984,0.0,0.135666489601135,1.0,0.0,5.70482206344604,0.894173979759216,2.0,3.1682,9.2421875,0.0
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,16.0168704986572,49.06,0.0,2.22222222222222,0.0,3.0,-0.0542560070753098,0.0,0.0,0.0,0.0769999995827675,22.849,0.0,0.024427680298686,11.9989995956421,2.22222232818604,3.0,84.0339984893799,273.42138671875,1.0,0.2341438382864,3.0,0.0,3.06007313728333,0.666666686534882,1.0,0.2629,6.0,0.2
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%2C1-4H3,0.0,34.9693794250488,63.97,0.0833333358168602,9.20918367346939,0.0,7.705112960761,0.0938657894730568,0.100592233240604,0.0277777779847383,0.0252291187644005,2.3840000629425,86.1335,0.0,0.0369315817952156,11.9985160827637,9.20918369293213,7.70511293411255,311.680994033813,631.25732421875,0.0,0.305258810520172,4.0,1.0,5.29558801651001,2.29183745384216,4.0,4.4678,19.047619047619,0.428571428571429
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%2C1-3H3,0.0,15.9949197769165,26.56,0.20412415266037,7.85204081632653,0.16666667163372,4.49632653061224,0.245501697063446,0.102062076330185,0.0569202154874802,0.0284601077437401,0.94599997997284,82.8967,0.0,0.039161179214716,11.9883184432983,7.85204076766968,4.4963264465332,248.199994087219,518.588134765625,1.0,0.132808655500412,2.0,0.0,5.64162874221802,1.3896895647049,2.0,1.5062,16.3718820861678,0.285714285714286
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,16.0061435699463,82.33,0.0,6.50887573964497,1.41421353816986,5.32544378698225,-0.0458924546837807,0.0,0.0,0.0,-0.623000025749207,43.7868,2.0,0.0370120257139206,11.9886980056763,6.50887584686279,5.32544374465942,162.083996772766,283.298950195312,1.0,0.236933574080467,6.0,0.0,3.35900282859802,0.810617208480835,6.0,0.4927,12.0,0.454545454545455
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0304290316998959,15.9969272613525,95.27,0.334369868040085,6.25,1.0,3.72889417360285,-0.00092504604253918,0.334931492805481,0.0887164399027824,0.0786565616726875,0.681999981403351,60.1683,0.0,0.0574995838105679,11.8500003814697,6.25,3.72889423370361,222.138995170593,310.464050292969,1.0,0.194254517555237,4.0,2.0,4.78477048873901,1.15082406997681,6.0,1.5889,13.4320987654321,0.222222222222222
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,34.9701538085938,0.0,0.0,3.0,0.0,4.0,0.0043382914736867,0.0,0.0,0.0,1.98599994182587,19.482,0.0,0.0294340029358864,11.998706817627,3.0,4.0,94.9279975891113,323.579528808594,0.0,0.128251567482948,0.0,0.0,4.83736896514893,0.0,0.0,1.3824,4.0,0.0
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%2B1,0.0,31.9735298156738,137.41,0.435395419597626,17.4798273597298,0.0,10.5217391304348,0.0136310057714581,0.452560126781464,0.143186122179031,0.163336232304573,2.68099999427795,182.3212,0.0,0.0414487607777119,11.9989995956421,17.4798278808594,10.5217390060425,632.548988342285,1017.04296875,1.0,0.315372914075851,5.0,0.0,6.05072832107544,4.70675182342529,7.0,8.2844,38.2360630526721,0.215686274509804
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,31.9743843078613,238.2,0.252291202545166,10.285,0.0,6.02770083102493,-0.154966369271278,0.527537286281586,0.0907095670700073,0.17900425195694,-1.82099997997284,119.2899,1.0,0.0470031797885895,11.9989995956421,10.2849998474121,6.02770090103149,524.424993515015,586.128356933594,0.0,0.31914010643959,9.0,0.0,6.34986352920532,5.54823064804077,12.0,4.1754,28.0193905817175,0.131578947368421
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,34.970157623291,51.38,0.0721687823534012,5.77777777777778,0.5,3.27272727272727,-0.114247798919678,0.174230858683586,0.0433229357004166,0.0699819251894951,0.834999978542328,56.9714,0.0,0.0398747213184834,11.9985513687134,5.77777767181396,3.27272725105286,245.968996047974,409.435241699219,1.0,0.328908264636993,4.0,0.0,4.2667441368103,0.946923434734344,4.0,1.8219,12.0714285714286,0.357142857142857
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0294627826660872,15.9959192276001,18.46,0.234708055853844,3.80622837370242,0.0,1.8595041322314,0.0111519182100892,0.310301214456558,0.0580769516527653,0.0647992268204689,2.47099995613098,46.466,0.0,0.0498832836747169,11.8500003814697,3.80622839927673,1.85950410366058,152.107995986938,385.074554443359,0.0,0.206222757697105,2.0,0.0,5.35444307327271,0.537457466125488,2.0,2.1438,8.59171597633136,0.153846153846154
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.0,16.0169315338135,115.1,0.0,7.1358024691358,1.0,3.98615916955017,-0.0194794684648514,0.0,0.0,0.0,-0.857999980449677,61.4452,1.0,0.06575046479702,11.9989995956421,4.83950614929199,3.55555558204651,256.132994651794,201.80290222168,1.0,0.233517661690712,7.0,0.0,3.2210738658905,0.5,6.0,0.6506,15.39,0.25
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,14.0090999603271,26.02,0.0833333358168602,2.52,0.0,1.48760330578512,-0.00265463534742594,0.16666667163372,0.0277777779847383,0.0438152849674225,0.716000020503998,35.5914,0.0,0.0422722026705742,11.9935121536255,2.51999998092651,1.48760330677032,98.0839977264404,292.395690917969,0.0,0.0497513934969902,1.0,0.0,5.71616888046265,0.471404522657394,1.0,1.5772,6.125,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0912870913743973,15.9959182739258,52.9,0.201184466481209,2.52,1.0,1.48760330578512,-0.0157069284468889,0.16666667163372,0.0816496610641479,0.0349240861833096,-0.569999992847443,25.772,1.0,0.0417916476726532,11.8999996185303,2.51999998092651,1.48760330677032,108.055997848511,266.733947753906,1.0,0.160603642463684,4.0,1.0,3.15265345573425,0.492799282073975,4.0,-0.3277,6.125,0.125
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,16.0169982910156,93.36,0.0,6.50887573964497,1.0,6.25,0.0700886100530624,0.0,0.0,0.0,-1.90499997138977,42.1414,1.0,0.0494470410048962,11.9989995956421,6.50887584686279,6.25,164.075996398926,260.245849609375,1.0,0.17390438914299,6.0,2.0,3.37953472137451,0.901047587394714,6.0,-1.2962,12.0,0.545454545454545
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0441941730678082,15.9949188232422,32.59,0.37359693646431,4.93827160493827,0.0,2.41975308641975,0.00584734976291656,0.628175258636475,0.153896108269691,0.218667790293694,2.59800004959106,70.0818,1.0,0.0407920219004154,11.8500003814697,4.93827152252197,2.419753074646,210.170994758606,444.389251708984,0.0,0.137473955750465,2.0,0.0,4.78504514694214,1.21787130832672,2.0,3.8657,12.0554016620499,0.0526315789473684
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,15.9979333877563,52.6,0.185395404696465,10.78,0.0,6.42804967129291,-0.0427294597029686,0.168393835425377,0.0598527938127518,0.050458237528801,3.38800001144409,87.194,0.0,0.0351836234331131,11.8500003814697,10.7799997329712,6.42804956436157,292.204992294312,586.199768066406,0.0,0.295319974422455,4.0,0.0,4.92710399627686,0.947694182395935,4.0,4.0005,19.3263888888889,0.375
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,12.1500825881958,0.0,0.102062076330185,3.11111111111111,0.0,1.8,-4.63812102680095e-05,0.0721687823534012,0.0320750139653683,0.0226804614067078,2.93799996376038,35.82,,0.0316998735070229,11.8500003814697,3.11111116409302,1.79999995231628,96.0879974365234,333.645782470703,,0.0900528952479362,0.0,0.0,5.44758939743042,0.20412415266037,0.0,2.249,6.125,0.125
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,16.0168170928955,29.43,0.0833333358168602,3.2396694214876,0.0,1.70414201183432,-0.00345851643942297,0.142258897423744,0.0277777779847383,0.0402003787457943,1.07299995422363,36.634,1.0,0.0282225497066975,11.9989995956421,3.23966932296753,1.70414197444916,114.082997322083,305.341461181641,0.0,0.130331009626389,2.0,0.0,3.45618033409119,0.402368932962418,2.0,2.3929,7.11111111111111,0.111111111111111
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,12.2100191116333,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,1.9559999704361,20.394,0.0,0.0326462909579277,11.789999961853,3.0,4.0,48.0439987182617,305.127868652344,0.0,0.12646709382534,0.0,0.0,4.8872218132019,0.0,0.0,1.3584,4.0,0.333333333333333
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%2C2-3H3,0.0721687823534012,16.0061473846436,43.37,0.438638031482697,6.55785123966942,0.0,2.74934911242604,-0.00518210418522358,1.03485023975372,0.368305385112762,0.773914039134979,3.98399996757507,95.423,0.0,0.0326336435973644,11.988395690918,6.55785131454468,2.74934911727905,312.238991737366,528.461120605469,0.0,0.333123087882996,3.0,4.0,4.34051609039307,2.56876659393311,3.0,4.0633,18.3673469387755,0.0714285714285714
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,34.9688529968262,35.25,0.16666667163372,5.36507936507936,0.0,3.5,-0.0063239554874599,0.284517794847488,0.0555555559694767,0.0702150091528893,1.82599997520447,62.3804,0.0,0.0433186143636703,11.8500003814697,5.36507940292358,3.5,209.5909948349,446.854278564453,0.0,0.118355363607407,2.0,0.0,5.53903722763062,0.98559856414795,2.0,3.7145,11.484375,0.125
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,34.9701538085938,0.0,0.0,1.85185185185185,0.0,2.66666666666667,0.126409858465195,0.0,0.0,0.0,2.81800007820129,21.549,0.0,0.0297325942665339,11.998706817627,1.85185182094574,2.66666674613953,151.921995162964,267.288970947266,0.0,0.429661273956299,0.0,1.0,3.45525002479553,1.65470051765442,0.0,2.3524,7.0,0.166666666666667
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%29,0.0441941730678082,19.001256942749,29.1,0.37359693646431,5.65289256198347,0.0,3.12244897959184,0.215412691235542,0.628175258636475,0.153896108269691,0.219937637448311,2.99499988555908,69.3687,0.0,0.0407183766365051,11.9974021911621,5.65289258956909,3.12244892120361,267.164992332458,495.453186035156,0.0,0.484786361455917,2.0,0.0,3.26874136924744,2.37977266311646,2.0,3.7586,14.9173553719008,0.136363636363636
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,16.0168685913086,45.82,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.34799998998642,15.086,0.0,0.0267611555755138,11.9999990463257,1.33333337306976,,58.015998840332,206.345825195312,0.0,0.166402727365494,2.0,0.0,2.50187182426453,0.577350258827209,0.0,0.4161,4.0,0.0
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%2C1-3H3,0.0793816149234772,16.0025634765625,96.59,0.499485075473785,7.6018325697626,0.0,2.92590027700831,-0.32501631975174,1.02427113056183,0.160224080085754,0.251238137483597,2.13199996948242,98.6928,0.0,0.0522484332323074,11.996150970459,7.60183238983154,2.92590022087097,368.211990356445,650.450561523438,0.0,0.203467860817909,7.0,2.0,5.01822757720947,1.97248339653015,8.0,3.0236,19.93359375,0.09375
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%2C7H2,0.0,15.9949188232422,45.56,0.185395404696465,5.18559556786704,1.0,2.5344,-0.0514110624790192,0.165963649749756,0.0893949195742607,0.0754867568612099,0.523000001907349,51.1102,1.0,0.0320383310317993,11.9884376525879,5.18559551239014,2.53439998626709,178.129996299744,421.545562744141,1.0,0.0949622839689255,4.0,1.0,3.59803557395935,0.469416111707687,4.0,2.2279,10.5155555555556,0.133333333333333
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,15.996922492981,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,-0.0120617337524891,0.175366476178169,0.0240562614053488,0.0354054644703865,1.11899995803833,41.3412,0.0,0.0512455850839615,11.8500003814697,3.59999990463257,2.21453285217285,148.076996803284,340.515838623047,0.0,0.260217815637589,4.0,0.0,3.55406260490417,0.971404492855072,2.0,1.4058,9.09090909090909,0.0909090909090909
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%29,0.0,31.9720726013184,149.03,0.253436774015427,10.3469387755102,0.0,6.49750096116878,-0.258172333240509,0.32819864153862,0.0766792371869087,0.0830052196979523,0.386000007390976,100.5129,1.0,0.0562010183930397,11.9883060455322,10.3469390869141,6.49750089645386,384.287993431091,462.120513916016,0.0,0.294418752193451,8.0,0.0,4.3900671005249,2.51230525970459,9.0,1.5463,22.68,0.2
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,14.0050859451294,27.96,0.102062076330185,4.79289940828402,1.41421353816986,3.78698224852071,-0.0525638051331043,0.0721687823534012,0.0320750139653683,0.0143443830311298,0.5,44.645,2.0,0.0340815372765064,11.8500003814697,4.79289960861206,3.78698229789734,138.108997344971,426.927673339844,1.0,0.103595890104771,3.0,0.0,5.39664840698242,0.61237245798111,3.0,2.2469,9.09090909090909,0.181818181818182
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,0.0,16.0068874359131,131.36,0.168957859277725,6.48148148148148,0.0,3.16534777176177,-0.146527543663979,0.533011436462402,0.0618999414145947,0.11434417963028,0.0280000008642673,76.244,0.0,,11.9884796142578,6.48148155212402,3.16534781455994,292.157992362976,,0.0,0.256984502077103,6.0,2.0,4.92051410675049,1.96120929718018,7.0,1.988,16.84375,0.0416666666666667
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.941946685314178,34.9779205322266,17.07,3.57286286354065,2.22222222222222,0.0,0.45,-0.709297060966492,10.947527885437,3.82886695861816,11.9094018936157,3.7260000705719,88.116,0.0,0.0128073124215007,11.9985313415527,2.22222232818604,0.449999988079071,490.638987541199,470.344207763672,0.0,0.227750346064568,1.0,0.0,7.08480787277222,4.49102544784546,1.0,4.6182,13.44,0.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,,87.28,0.206930264830589,7.92,0.577350258827209,4.15879017013232,-0.0303812120109797,0.435882389545441,0.0726673752069473,0.118647456169128,6.9210000038147,90.6437,1.0,0.0305842217057943,,7.92000007629395,4.15879011154175,294.204993247986,514.002380371094,0.0,,5.0,0.0,,1.59929239749908,3.0,3.8385,17.8112,0.12
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%29,0.0,15.9987077713013,49.36,0.0680413842201233,6.9632,0.0,5.26748971193416,0.010251346975565,0.184195280075073,0.0240562614053488,0.0579334497451782,2.58999991416931,70.1195,0.0,0.0406854413449764,11.9961862564087,6.96320009231567,5.26748991012573,228.161993980408,462.134063720703,0.0,0.284284740686417,2.0,0.0,4.34328508377075,2.03019595146179,3.0,2.2385,16.0555555555556,0.333333333333333
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%2C15H2,0.0,15.9959230422974,60.16,0.188411757349968,4.59183673469388,0.0,1.96,0.00671388627961278,0.421664476394653,0.0674590393900871,0.114565081894398,0.298000007867813,64.1614,0.0,0.0424547903239727,11.8500003814697,4.59183692932129,1.96000003814697,214.158994674683,376.082946777344,0.0,0.195505529642105,3.0,0.0,5.52396297454834,1.21790635585785,3.0,2.0442,12.0554016620499,0.0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,12.1500968933105,0.0,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00050750479567796,0.20412415266037,0.0240562614053488,0.0721687823534012,3.25799989700317,40.653,,0.027949308976531,11.8500003814697,2.72222232818604,1.70414197444916,108.098997116089,335.285125732422,,0.0986799597740173,0.0,0.0,6.00395488739014,0.760079681873322,0.0,2.6118,7.11111111111111,0.0
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%29,0.0,34.9693794250488,85.49,0.0,7.40816326530612,1.41421353816986,6.12244897959184,-0.0110470522195101,0.0,0.0,0.0,0.168999999761581,49.8326,2.0,0.0372983366250992,11.9985628128052,7.40816307067871,6.12244892120361,197.536995887756,301.627044677734,1.0,0.236433953046799,6.0,1.0,3.47288584709167,0.810617208480835,6.0,0.5034,13.0,0.5
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%2C5-6H2,0.0510310381650925,16.0007972717285,110.38,0.410886287689209,5.25,0.0,2.25921521997622,0.176053449511528,1.04570031166077,0.20584724843502,0.373236387968063,0.753000020980835,75.535,0.0,0.0722543895244598,11.9961776733398,5.25,2.25921511650085,288.169992446899,256.508728027344,0.0,0.13341398537159,6.0,1.0,5.07128524780273,2.37328267097473,6.0,1.3205,15.5232,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,78.9185180664062,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.73599994182587,19.468,0.0,0.0196399986743927,11.9989070892334,2.0,0.0,103.925998687744,221.862640380859,0.0,0.0830138474702835,0.0,0.0,5.42599678039551,0.0,0.0,1.4012,3.0,0.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,15.9949159622192,68.2,0.102062076330185,7.43801652892562,0.0,5.0176,-0.00100534723605961,0.102062076330185,0.102062076330185,0.0456435456871986,1.3289999961853,61.788,0.0,0.0437921099364758,11.8999996185303,2.34375,1.5,224.130994796753,259.636047363281,0.0,0.0621933601796627,6.0,1.0,4.66637229919434,0.288675129413605,6.0,2.5858,15.0588235294118,0.352941176470588
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0680413842201233,15.9974174499512,13.14,0.0,1.44,0.0,0.64,0.0,0.0,0.0,0.0,0.757000029087067,18.708,0.0,0.0432119369506836,11.9969358444214,1.44000005722046,0.639999985694885,64.0429983139038,245.597381591797,0.0,0.0796170309185982,0.0,0.0,5.1578631401062,0.0,1.0,1.2796,3.2,0.0
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%29,0.0294627826660872,15.9989337921143,80.59,0.267583131790161,5.41311134235172,0.0,2.3801652892562,-0.372177600860596,0.465643167495728,0.0843168050050735,0.150603219866753,1.74300003051758,65.022,0.0,0.0425956025719643,11.8500003814697,5.41311120986938,2.38016533851624,250.144993782043,414.411407470703,0.0,0.274925321340561,4.0,1.0,4.42032718658447,1.43403172492981,6.0,0.113599999999999,13.9591836734694,0.0952380952380952
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,14.0094022750854,90.38,0.170103460550308,6.07438016528926,0.0,3.76923076923077,-0.0144907310605049,0.256364077329636,0.0737416818737984,0.0778678804636002,1.38499999046326,61.6778,2.0,0.0512962974607944,11.994402885437,6.07438039779663,3.76923084259033,202.155996322632,485.051177978516,0.0,0.112328507006168,4.0,2.0,5.40272903442383,0.89516818523407,4.0,2.4918,12.4567474048443,0.117647058823529
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0559016987681389,31.972677230835,63.19,0.144337564706802,1.63265306122449,0.0,0.979591836734694,-0.00447946460917592,0.0,0.0750000029802322,0.0,0.122000001370907,23.9281,1.0,0.040359053760767,11.9985771179199,1.63265311717987,0.979591846466064,96.1140003204346,250.952117919922,0.0,0.174878552556038,3.0,0.0,6.56010770797729,0.288675129413605,3.0,-0.3602,4.16666666666667,0.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,16.0169315338135,96.98,0.0,5.76,1.0,4.48,-0.111065544188023,0.0,0.0,0.0,-0.5,34.5593,1.0,0.0804210901260376,11.9989995956421,5.76000022888184,4.48000001907349,138.061997413635,213.940505981445,1.0,0.233444109559059,6.0,0.0,3.28581094741821,0.5,6.0,-0.155,10.0,0.555555555555556
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,34.9729766845703,0.0,0.0,4.0,0.0,3.11111111111111,0.000172497937455773,0.0,0.0,0.0,4.05600023269653,48.991,0.0,0.0168527290225029,11.9985771179199,4.0,3.11111116409302,237.319993972778,398.754821777344,0.0,0.212491437792778,0.0,0.0,7.09878921508789,1.05156683921814,0.0,4.581,10.0,0.111111111111111
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,16.0169315338135,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,-0.0702929496765137,0.175366476178169,0.0240562614053488,0.0354054644703865,1.54799997806549,41.3412,,0.0511014051735401,11.9989995956421,3.59999990463257,2.21453285217285,148.076996803284,285.321624755859,,0.190449684858322,4.0,0.0,3.59796929359436,0.993793487548828,2.0,1.4058,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,16.0168151855469,56.46,0.0,3.2,1.0,3.0,-0.091814711689949,0.0,0.0,0.0,-0.479000002145767,19.171,1.0,0.0355829559266567,11.9989995956421,3.20000004768372,3.0,82.0419988632202,166.812118530273,1.0,0.231914266943932,4.0,0.0,2.87155532836914,0.288675129413605,4.0,0.0806800000000001,6.0,0.2
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,31.9720706939697,54.4,0.0,3.06122448979592,0.5,2.66666666666667,-0.0897039845585823,0.0,0.0,0.0,1.06099998950958,36.032,1.0,0.0351126082241535,11.9936571121216,3.06122446060181,2.66666674613953,108.125,313.390197753906,1.0,0.134554773569107,3.0,0.0,5.53799533843994,0.569035589694977,3.0,0.4636,7.0,0.166666666666667
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%29,0.102062076330185,31.9720726013184,135.33,0.274971663951874,7.71349862258953,0.536342144012451,3.92561983471074,0.042565830051899,0.528555750846863,0.150389090180397,0.188246607780457,2.60400009155273,85.7445,1.0,0.0484900325536728,11.9989995956421,7.71349859237671,3.92561984062195,304.245995521545,542.199523925781,0.0,0.209645688533783,5.0,1.0,4.09755420684814,1.30274939537048,4.0,2.6158,16.84375,0.166666666666667
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,30.973762512207,54.57,0.0,11.1111111111111,0.0,9.679012345679,-0.310027956962585,0.0,0.0,0.0,3.35999989509583,70.1865,0.0,0.0235626623034477,11.8900003433228,11.1111106872559,9.67901229858398,239.10199546814,704.228759765625,0.0,0.453915268182755,4.0,0.0,3.51460242271423,0.926776707172394,4.0,4.5446,17.0,0.75
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%2C1H3,0.0,15.9949207305908,45.56,0.234708055853844,8.203125,0.63245552778244,4.30839002267574,-0.0160179641097784,0.358413755893707,0.0741894543170929,0.0870464593172073,1.53699994087219,91.311,1.0,0.0361070483922958,11.8500003814697,8.203125,4.30839014053345,274.217993736267,580.254211425781,1.0,0.103269316256046,4.0,0.0,3.3787534236908,1.07590913772583,4.0,4.5228,16.84375,0.166666666666667
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,34.9693794250488,0.0,0.0,1.63265306122449,0.0,5.33333333333333,0.0759299248456955,0.0,0.0,0.0,2.40000009536743,16.775,0.0,0.0349056795239449,11.998706817627,1.63265311717987,5.33333349227905,116.468996047974,246.666397094727,0.0,0.407668083906174,0.0,0.0,2.96624994277954,1.56066012382507,0.0,1.7875,6.0,0.2
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,15.9959182739258,45.82,0.102062076330185,3.2396694214876,0.0,2.0,-0.0120759401470423,0.0589255653321743,0.0320750139653683,0.0143443830311298,2.89400005340576,35.264,,0.0315356403589249,11.8500003814697,3.23966932296753,2.0,118.070997238159,329.852386474609,,0.248806267976761,2.0,0.0,3.49059367179871,0.5,0.0,2.118,7.11111111111111,0.111111111111111
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%2C1-3H3,0.0,15.9969253540039,77.3,0.0680413842201233,5.55765595463138,0.0,5.26446280991736,0.0604919455945492,0.175366476178169,0.0240562614053488,0.0354054644703865,0.814999997615814,63.4108,0.0,0.0491941906511784,11.8500003814697,5.55765581130981,5.26446294784546,206.135994911194,323.889984130859,0.0,0.182741731405258,3.0,1.0,5.00037097930908,2.54037928581238,3.0,0.4931,14.0625,0.25
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.125,31.9720706939697,113.7,0.185892507433891,2.72222222222222,0.333333343267441,1.70414201183432,-0.0702171847224236,0.20412415266037,0.118401698768139,0.0735943987965584,0.790000021457672,33.3464,0.0,0.0506347939372063,11.9989995956421,2.72222232818604,1.70414197444916,142.118999481201,315.630828857422,0.0,0.179632470011711,3.0,1.0,3.90688014030457,0.788675129413605,2.0,0.9871,7.11111111111111,0.111111111111111
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,15.9959182739258,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0658413767814636,0.0721687823534012,0.0456435456871986,0.020412415266037,-0.446000009775162,25.9672,1.0,0.035612590610981,11.8999996185303,3.11111116409302,1.79999995231628,108.055997848511,285.720336914062,1.0,0.154758095741272,4.0,0.0,3.16474747657776,0.20412415266037,4.0,-0.0621,6.125,0.125
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0510310381650925,15.9949169158936,13.14,0.25,2.31952662721893,0.0,0.996539792387543,0.00477154599502683,0.294627815485001,0.0867033451795578,0.0820131227374077,1.067999958992,36.214,,0.035451665520668,11.8500003814697,2.31952667236328,0.996539771556854,112.086997032166,366.625335693359,,0.115795120596886,0.0,0.0,6.25058889389038,0.333333343267441,1.0,2.4328,5.76,0.0
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,15.9949159622192,32.67,0.0,6.125,0.0,4.5,0.0695609524846077,0.0,0.0,0.0,-0.755999982357025,37.95,0.0,0.056438323110342,11.9937324523926,4.0,4.0,116.078997612,285.799072265625,0.0,0.0591981932520866,3.0,0.0,4.16186857223511,0.0,3.0,1.7898,9.0,0.625
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,14.0092868804932,6.48,0.16666667163372,7.1358024691358,0.0,4.5,0.0100406864657998,0.214076176285744,0.0555555559694767,0.0641289129853249,4.94899988174438,84.344,0.0,0.0320114493370056,11.9933195114136,7.13580226898193,4.5,232.200994491577,585.7060546875,2.0,0.0487739816308022,2.0,0.0,5.9936785697937,1.40824830532074,2.0,3.4094,15.39,0.2
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%2C6H2,0.0912870913743973,15.995922088623,58.13,0.234708055853844,4.68,0.894427180290222,2.34319526627219,-0.0507097020745277,0.359116762876511,0.13458089530468,0.137203335762024,0.300999999046326,49.7922,1.0,0.0319348983466625,11.9944458007812,4.67999982833862,2.34319519996643,182.11799621582,435.538543701172,1.0,0.087752528488636,4.0,1.0,3.55583953857422,0.75809121131897,4.0,1.0762,10.5155555555556,0.133333333333333
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%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,5.55765595463138,0.338061690330505,3.02972651605232,0.015651723369956,0.474854648113251,0.107108667492867,0.114507332444191,1.51699995994568,59.4188,1.0,,11.9989995956421,5.55765581130981,3.02972650527954,234.171997070312,,0.0,0.277933925390244,5.0,0.0,3.40983009338379,1.03745746612549,5.0,3.0523,12.4567474048443,0.176470588235294
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,34.9693794250488,9.23,0.0,3.0,0.0,4.0,-0.0217280369251966,0.0,0.0,0.0,0.426999986171722,17.729,0.0,0.038648247718811,11.998706817627,3.0,4.0,75.4739980697632,210.427276611328,0.0,0.183878690004349,1.0,0.0,4.20024538040161,0.0,1.0,0.8291,4.0,0.333333333333333
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,16.0169315338135,66.81,0.0,5.625,1.0,6.4,0.0788701996207237,0.0,0.0,0.0,-0.981000006198883,38.73,1.0,0.0256362520158291,11.9989995956421,5.625,6.40000009536743,148.076996803284,292.823364257812,1.0,0.174220487475395,5.0,0.0,3.34587550163269,1.0206207036972,5.0,0.1478,11.0,0.5
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,34.9701538085938,40.13,0.0,2.22222222222222,0.0,3.0,0.100744463503361,0.0,0.0,0.0,0.570999979972839,21.1875,0.0,0.0521081425249577,11.998706817627,2.22222232818604,3.0,126.925996780396,152.189483642578,0.0,0.304435521364212,1.0,1.0,4.07099580764771,0.666666686534882,2.0,-0.46,6.0,0.2
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0294627826660872,15.9959192276001,18.46,0.234708055853844,3.80622837370242,0.0,1.8595041322314,0.00869257375597954,0.310301214456558,0.0580769516527653,0.0647992268204689,2.64800000190735,46.56,0.0,0.0422663278877735,11.8500003814697,3.80622839927673,1.85950410366058,152.107995986938,392.678375244141,0.0,0.206126391887665,2.0,0.0,5.32294368743896,0.537457466125488,2.0,2.3678,8.59171597633136,0.153846153846154
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,15.9949178695679,61.27,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.0269944109022617,0.184195280075073,0.0240562614053488,0.0375987067818642,0.0719999969005585,41.8188,0.0,0.0608456023037434,11.9935121536255,3.40828394889832,1.99111115932465,128.089997291565,320.871856689453,0.0,0.0930308029055595,3.0,0.0,4.83090114593506,0.6910440325737,3.0,0.8596,8.1,0.1
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,34.970157623291,52.04,0.136082768440247,5.76,0.0,3.48444444444444,0.0321035832166672,0.368390560150146,0.0481125228106976,0.116352938115597,1.65600001811981,74.5348,0.0,0.0443307347595692,11.9985208511353,5.76000022888184,3.48444437980652,255.062994003296,476.159790039062,0.0,0.136348307132721,2.0,0.0,6.08218145370483,1.35105729103088,2.0,3.7486,13.4320987654321,0.111111111111111
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,15.9982604980469,76.75,0.0,5.76,1.0,4.48,-0.083014041185379,0.0,0.0,0.0,1.20099997520447,37.7645,1.0,0.0346117354929447,11.9963998794556,5.76000022888184,4.48000001907349,134.073997497559,277.451629638672,1.0,0.25398251414299,5.0,0.0,3.3343243598938,0.5,5.0,1.2627,10.0,0.555555555555556
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,15.9949169158936,35.25,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.00743920495733619,0.184195280075073,0.0240562614053488,0.0477660782635212,0.745000004768372,42.1434,0.0,0.0445498377084732,11.8500003814697,3.40828394889832,1.99111115932465,126.093997001648,370.041320800781,0.0,0.121193401515484,2.0,0.0,4.77324533462524,0.675528645515442,2.0,1.5858,8.1,0.1
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,34.9688529968262,35.53,0.0833333358168602,6.07438016528926,0.0,4.42361111111111,0.168839812278748,0.142258897423744,0.0277777779847383,0.0428372696042061,2.39499998092651,62.792,0.0,0.0257137361913919,11.8500003814697,6.07438039779663,4.42361116409302,227.581994056702,598.225646972656,0.0,0.293838292360306,3.0,0.0,4.72073125839233,1.74740028381348,3.0,3.0605,14.0625,0.3125
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,16.0168170928955,32.67,0.0,10.0833333333333,1.0,8.33333333333333,-0.0211942940950394,0.0,0.0,0.0,3.56299996376038,56.418,1.0,0.0235267356038094,11.9989995956421,10.0833330154419,8.33333301544189,164.122996330261,455.310607910156,1.0,0.173766374588013,3.0,0.0,3.42441630363464,0.20412415266037,3.0,3.3502,13.0,0.75
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,34.9688529968262,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00374627718701959,0.20412415266037,0.0240562614053488,0.0550550147891045,0.409000009298325,40.2768,0.0,0.0519517660140991,11.8500003814697,2.72222232818604,1.70414197444916,135.532997131348,316.246185302734,0.0,0.160536900162697,2.0,0.0,5.66568040847778,0.760079681873322,2.0,1.5044,7.11111111111111,0.0
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,15.9959182739258,40.46,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,0.0323517434298992,0.20412415266037,0.0240562614053488,0.0455728359520435,1.47500002384186,34.5086,0.0,0.0519113466143608,11.8500003814697,2.72222232818604,1.70414197444916,116.074996948242,206.639663696289,0.0,0.200962215662003,2.0,0.0,4.79039001464844,0.760079681873322,2.0,1.4062,7.11111111111111,0.0
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,30.973762512207,69.67,0.0,3.2,0.0,3.0,-0.193221598863602,0.0,0.0,0.0,-0.741999983787537,21.6245,0.0,,11.9966878890991,3.20000004768372,3.0,102.992999076843,,0.0,0.425083577632904,3.0,0.0,1.94624650478363,0.288675129413605,3.0,0.9366,6.0,0.4
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%29,0.0279508493840694,14.0061006546021,57.46,0.438349395990372,4.93827160493827,0.81649661064148,2.29072315558802,-0.0433683693408966,0.597037613391876,0.121272623538971,0.122438780963421,2.82200002670288,66.3554,0.0,0.0479791983962059,11.8500003814697,4.93827152252197,2.29072308540344,212.17099571228,371.238647460938,1.0,0.157773166894913,2.0,0.0,5.66262340545654,1.06423509120941,3.0,2.0479,12.0554016620499,0.0526315789473684
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,16.0168704986572,52.9,0.0,6.125,1.0,4.5,0.0263093709945679,0.0,0.0,0.0,-0.368999987840652,34.6508,1.0,0.0446624085307121,11.9989995956421,6.125,4.5,120.066997528076,289.431488037109,1.0,0.173993423581123,4.0,0.0,3.27668023109436,0.20412415266037,4.0,0.1481,9.0,0.625
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,15.9974164962769,12.53,0.0,0.48,0.0,0.16,0.0,0.0,0.0,0.0,0.270000010728836,15.414,0.0,0.0363871417939663,11.9970207214355,0.479999989271164,0.444444447755814,52.0319986343384,186.350967407227,0.0,0.0949969589710236,1.0,1.0,4.17043542861938,0.288675129413605,1.0,0.4051,2.25,0.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,16.0169982910156,103.57,0.0,6.50887573964497,0.0,6.25,0.0928576365113258,0.0,0.0,0.0,-2.04999995231628,42.283,1.0,0.0435290448367596,11.9989995956421,6.50887584686279,6.25,164.075996398926,442.489105224609,0.0,0.214266538619995,5.0,2.0,3.1327109336853,0.879652798175812,5.0,-2.4155,12.0,0.545454545454545
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%2C1H3,0.0,16.0168743133545,65.79,0.102062076330185,7.30246913580247,0.755928933620453,5.04,-0.0698045045137405,0.0589255653321743,0.0248451996594667,0.0143443830311298,-0.563000023365021,56.8558,1.0,0.0381892435252666,11.9989995956421,7.30246925354004,5.03999996185303,194.128995895386,437.878265380859,1.0,0.173620998859406,5.0,1.0,3.1620991230011,0.6910440325737,5.0,1.5084,13.0666666666667,0.4
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,15.9959182739258,66.24,0.0833333358168602,2.52,0.0,1.8,-0.158524662256241,0.16666667163372,0.0166666675359011,0.01490711979568,-0.90200001001358,25.3616,0.0,0.0846425294876099,11.9886379241943,2.51999998092651,1.79999995231628,108.055997848511,120.973403930664,0.0,0.312512814998627,4.0,0.0,4.31948900222778,0.577350258827209,4.0,-0.1122,6.125,0.0
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%29,0.0748455226421356,15.9992933273315,107.15,0.411866188049316,5.76,1.33748066425323,3.48444444444444,0.213913664221764,0.523541152477264,0.112196035683155,0.0852115377783775,2.05599999427795,56.3272,2.0,0.043050155043602,11.9962682723999,5.76000022888184,3.48444437980652,228.122995376587,383.190185546875,1.0,0.278264135122299,6.0,1.0,3.37423920631409,1.39516818523407,5.0,1.0365,13.4320987654321,0.166666666666667
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0,34.9688529968262,13.67,0.20412415266037,9.9039780521262,0.0,6.328125,0.203186631202698,0.144337564706802,0.0641500279307365,0.0357750318944454,3.43700003623962,90.2287,0.0,0.0360332168638706,11.8500003814697,9.90397834777832,6.328125,281.656992912292,546.049499511719,1.0,0.0910941958427429,1.0,1.0,5.62158155441284,0.810617208480835,1.0,2.7778,17.3553719008264,0.363636363636364
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,14.0040864944458,24.72,0.20412415266037,5.77777777777778,0.0,3.59183673469388,-0.00281815812923014,0.144337564706802,0.0641500279307365,0.0286887660622597,2.79999995231628,57.06,2.0,0.0400858521461487,11.8500003814697,5.77777767181396,3.59183669090271,172.14599609375,434.946258544922,0.0,0.103722363710403,2.0,0.0,6.50909948348999,0.40824830532074,2.0,4.102,10.5155555555556,0.133333333333333
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,0.0,34.9739570617676,0.0,0.111111111938953,5.55102040816327,0.0,2.65927977839335,0.019843515008688,0.397483348846436,0.0416666679084301,0.162570014595985,4.84800004959106,81.938,0.0,0.0177547316998243,11.9985237121582,5.55102062225342,2.65927982330322,356.849990844727,501.810150146484,0.0,0.150863498449326,0.0,0.0,6.86943340301514,1.51337039470673,0.0,7.274,14.409972299169,0.0526315789473684
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,34.9701538085938,0.0,0.0,5.0,0.0,5.33333333333333,0.0264205373823643,0.0,0.0,0.0,1.94000005722046,30.58,0.0,0.0326782763004303,11.9985990524292,5.0,5.33333349227905,118.949996948242,386.349609375,0.0,0.110591277480125,0.0,0.0,5.28791189193726,0.0,0.0,2.0202,6.0,0.4
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%29,0.0416666679084301,14.0050935745239,55.43,0.33052721619606,4.03292181069959,0.0,1.67521367521368,-0.0591857060790062,0.722711324691772,0.151780605316162,0.310428500175476,1.24699997901917,65.4841,0.0,0.0495998375117779,11.8999996185303,4.03292179107666,1.67521369457245,198.163995742798,450.542449951172,0.0,0.0992720574140549,1.0,4.0,5.97975826263428,1.21379792690277,1.0,2.7455,11.1111111111111,0.0
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,14.0099649429321,118.92,0.0680413842201233,2.72222222222222,0.0,2.0,-0.228743344545364,0.20412415266037,0.015625,0.0234375,1.6710000038147,27.0582,0.0,0.0907414108514786,11.9947319030762,2.72222232818604,2.0,120.074998855591,186.250961303711,0.0,0.183416426181793,3.0,0.0,5.31381273269653,0.866025388240814,3.0,-1.8906,7.11111111111111,0.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,78.9185180664062,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.72500002384186,19.124,0.0,0.0267200320959091,11.9989070892334,2.0,0.0,103.925998687744,227.379013061523,0.0,0.0745517313480377,0.0,0.0,5.45749759674072,0.0,0.0,1.5248,3.0,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,34.9693794250488,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.54900002479553,16.05,0.0,0.0303369630128145,11.998706817627,2.0,0.0,59.4749984741211,221.852035522461,0.0,0.0834903791546822,0.0,0.0,4.77382135391235,0.0,0.0,1.3687,3.0,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,12.1500539779663,0.0,0.125,2.22222222222222,0.0,1.33333333333333,0.0,0.0,0.0370370373129845,0.0,2.08200001716614,26.442,,0.0392755679786205,11.8500003814697,2.22222232818604,1.33333337306976,72.0659980773926,281.622711181641,,0.0882962495088577,0.0,0.0,6.09337520599365,0.0,0.0,1.6866,4.16666666666667,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.173800349235535,16.0060234069824,26.3,0.433012694120407,1.2396694214876,0.0,0.666666666666667,-0.0572047531604767,0.144337564706802,0.131094351410866,0.0294627826660872,0.354999989271164,24.74,0.0,0.0489888489246368,11.9887399673462,1.23966944217682,0.666666686534882,92.0529975891113,198.523590087891,0.0,0.34212663769722,2.0,0.0,3.86969661712646,1.2546010017395,2.0,0.5694,5.14285714285714,0.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,16.0169315338135,73.13,0.0,5.76,1.0,5.53086419753086,0.0811028182506561,0.0,0.0,0.0,-1.23300004005432,36.1346,1.0,0.0498506836593151,11.9989995956421,5.76000022888184,5.53086423873901,136.065997123718,250.193649291992,1.0,0.173864006996155,5.0,1.0,3.28509926795959,0.61237245798111,5.0,-0.6571,10.0,0.555555555555556
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%2C1-4H3,0.0,15.9969310760498,40.46,0.224656850099564,6.31065759637188,0.0,2.82333333333333,-0.232138082385063,0.607585906982422,0.0768057405948639,0.170689880847931,3.75,96.988,0.0,,11.9932918548584,6.3106575012207,2.82333326339722,302.223992347717,,1.0,0.154548421502113,3.0,0.0,5.28758859634399,2.55581068992615,4.0,3.8845,17.4156378600823,0.037037037037037
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,15.9979419708252,44.08,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.32600000500679,16.0295,0.0,0.0555683076381683,11.9966878890991,1.33333337306976,,54.0279989242554,163.740005493164,0.0,0.153052613139153,2.0,0.0,3.88754177093506,0.577350258827209,2.0,0.5416,4.0,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,34.9739570617676,0.0,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0473261401057243,0.222222223877907,0.015625,0.106302507221699,4.27799987792969,56.502,0.0,0.013631041161716,11.9985628128052,3.3950617313385,1.5625,284.783992767334,384.243408203125,0.0,0.167216703295708,0.0,0.0,7.47172689437866,1.15470051765442,0.0,5.607,10.0833333333333,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,34.9701538085938,0.0,0.0833333358168602,2.52,0.0,1.8,-0.00136178592219949,0.16666667163372,0.0277777779847383,0.0629940778017044,1.97000002861023,36.462,0.0,0.0286854058504105,11.9985628128052,2.51999998092651,1.79999995231628,142.971996307373,349.296936035156,0.0,0.120973698794842,0.0,0.0,6.00330066680908,0.577350258827209,0.0,2.9934,6.125,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,19.0020332336426,0.0,0.0,2.22222222222222,0.0,3.0,0.111502200365067,0.0,0.0,0.0,1.182000041008,11.458,0.0,0.0881241708993912,11.9978256225586,2.22222232818604,3.0,100.013996124268,202.449340820312,0.0,0.357081592082977,0.0,0.0,2.65272426605225,0.666666686534882,0.0,1.991,6.0,0.0
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%2C1-6H3,0.0,15.9959259033203,26.3,0.0589255653321743,10.87109375,0.0,8.79238754325259,-0.0149074355140328,0.218443363904953,0.0441941730678082,0.158098042011261,6.89799976348877,102.759,0.0,0.0359596572816372,11.8900003433228,10.87109375,8.79238796234131,296.239992141724,660.289611816406,0.0,0.258701413869858,2.0,0.0,3.79320883750916,2.38962864875793,2.0,6.0811,22.0416666666667,0.291666666666667
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%2C1-2H3,0.0,15.9959239959717,40.46,0.16666667163372,7.85204081632653,0.0,4.25,-0.00503200432285666,0.262891709804535,0.0555555559694767,0.0526229776442051,4.05200004577637,83.6096,0.0,0.03434794023633,11.8500003814697,7.85204076766968,4.25,248.195993423462,668.426879882812,0.0,0.108995750546455,2.0,0.0,4.86094284057617,1.18284916877747,2.0,4.8286,16.3718820861678,0.19047619047619
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0294627826660872,34.9710578918457,46.53,0.281063169240952,3.1640625,0.0,1.6,-0.34016889333725,0.462506860494614,0.0756222903728485,0.106373578310013,0.917999982833862,40.4718,0.0,0.040636207908392,11.9985771179199,3.1640625,1.60000002384186,214.410994529724,224.47346496582,0.0,0.313847154378891,3.0,2.0,4.66787052154541,1.10829901695251,3.0,1.1582,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,15.9959211349487,49.74,0.102062076330185,4.88888888888889,1.0,2.77777777777778,-0.0894711911678314,0.0589255653321743,0.0320750139653683,0.0160375069826841,0.777999997138977,44.3305,1.0,0.0292291045188904,11.8500003814697,4.88888883590698,2.77777767181396,156.099996566772,364.356231689453,1.0,0.255537241697311,4.0,0.0,3.29201984405518,0.594819009304047,4.0,1.44,10.0833333333333,0.25
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%2C1-2H3,0.0,14.0040884017944,52.04,0.136082768440247,5.10416666666667,0.0,2.83111111111111,-0.00530712259933352,0.350732952356339,0.0481125228106976,0.0999465584754944,1.18599998950958,70.1768,0.0,0.0418046899139881,11.8500003814697,5.10416650772095,2.83111119270325,196.167995452881,458.761749267578,0.0,0.109306521713734,2.0,0.0,5.93190622329712,1.27614235877991,2.0,3.1348,12.4567474048443,0.0588235294117647
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0340206921100616,16.0169334411621,84.74,0.20412415266037,5.10416666666667,0.400000005960464,3.02972651605232,0.265766769647598,0.446958005428314,0.0466586165130138,0.071328766644001,2.51799988746643,58.03,0.0,,11.9989995956421,5.10416650772095,3.02972650527954,210.127995491028,,0.0,0.277969419956207,4.0,0.0,3.38606548309326,1.41068363189697,3.0,2.7848,12.4567474048443,0.117647058823529
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.127240225672722,16.0016689300537,106.73,0.383276641368866,10.08,0.0,5.25777777777778,-0.0712261125445366,0.594116032123566,0.225366085767746,0.301487296819687,0.513999998569489,104.7925,0.0,0.0341244488954544,11.9961462020874,10.0799999237061,5.25777769088745,378.230990409851,546.23291015625,1.0,0.299705773591995,7.0,3.0,4.9506516456604,3.27943897247314,7.0,1.1109,25.2622222222222,0.333333333333333
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,34.9693794250488,60.63,0.0,6.50887573964497,0.0,5.32544378698225,-0.0232883598655462,0.0,0.0,0.0,2.74499988555908,62.97,0.0,0.0234984718263149,11.9985437393188,6.50887584686279,5.32544374465942,209.681999206543,430.564300537109,1.0,0.104249462485313,3.0,0.0,6.17049980163574,0.810617208480835,3.0,3.0988,12.0,0.545454545454545
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,16.0168743133545,62.63,0.102062076330185,7.30246913580247,0.755928933620453,5.04,-0.0802186280488968,0.0589255653321743,0.0248451996594667,0.0124225998297334,-0.542999982833862,56.2265,1.0,0.0319624543190002,11.9989995956421,7.30246925354004,5.03999996185303,194.128995895386,514.912170410156,1.0,0.173576682806015,5.0,0.0,3.15974450111389,0.6910440325737,5.0,1.6577,13.0666666666667,0.4
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,0.071288488805294,16.0171546936035,114.53,0.485744595527649,8.39273356401384,1.02598559856415,4.98866213151927,0.475537300109863,0.586881160736084,0.138733416795731,0.113020822405815,1.02499997615814,75.8811,1.0,,11.9989995956421,8.39273357391357,4.9886622428894,308.164993286133,,2.0,0.360451966524124,7.0,1.0,3.35176467895508,1.51474142074585,6.0,1.2879,17.8112,0.2
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,12.1500825881958,0.0,0.102062076330185,3.11111111111111,0.0,1.8,0.0,0.0721687823534012,0.0320750139653683,0.0185185186564922,2.93700003623962,36.533,0.0,0.0353855267167091,11.8500003814697,3.11111116409302,1.79999995231628,96.0879974365234,362.872436523438,0.0,0.0922131165862083,0.0,0.0,5.47908926010132,0.20412415266037,0.0,2.3296,6.125,0.125
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,31.9720706939697,63.19,0.0,5.14285714285714,0.0,5.0,-0.0414497964084148,0.0,0.0,0.0,1.17799997329712,40.6387,1.0,0.031409852206707,11.8900003433228,5.14285707473755,5.0,120.135999679565,376.469268798828,0.0,0.132672294974327,3.0,0.0,5.28474187850952,0.288675129413605,3.0,0.9016,8.0,0.428571428571429
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,15.9982604980469,76.75,0.0,3.9375,1.0,2.8125,-0.0823924243450165,0.0,0.0,0.0,0.273999989032745,28.5305,1.0,0.0458922423422337,11.9965486526489,3.9375,2.8125,110.051998138428,253.710479736328,1.0,0.253964155912399,5.0,0.0,3.21643424034119,0.5,5.0,0.4825,8.0,0.428571428571429
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.0360843911767006,31.97483253479,87.08,0.343013048171997,6.40582726326743,0.0,3.12244897959184,-0.0616745948791504,0.538794755935669,0.105281695723534,0.139730125665665,-0.702000021934509,78.3442,0.0,0.0461142808198929,11.9989995956421,6.40582704544067,3.12244892120361,274.239995956421,437.195648193359,0.0,0.157524526119232,4.0,1.0,5.33178615570068,1.30274939537048,4.0,3.2366,14.9173553719008,0.136363636363636
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,16.0168704986572,52.9,0.0,5.14285714285714,1.0,5.0,-0.0688305199146271,0.0,0.0,0.0,-0.625999987125397,30.1278,1.0,0.0434174202382565,11.9989995956421,5.14285707473755,5.0,108.055997848511,292.545104980469,1.0,0.173539713025093,4.0,0.0,3.08091640472412,0.288675129413605,4.0,-0.018,8.0,0.571428571428571
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,30.973762512207,57.81,0.102062076330185,4.296875,0.0,2.25,-0.214201137423515,0.0510310381650925,0.0456435456871986,0.0306339431554079,-1.04700005054474,41.7967,0.0,0.0452269017696381,11.8999996185303,4.296875,2.25,181.042997360229,316.812774658203,1.0,0.390082091093063,5.0,0.0,3.62099266052246,0.946923434734344,5.0,0.6574,10.0833333333333,0.25
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%29,0.113077633082867,31.9720726013184,144.71,0.287457466125488,6.25,0.458566069602966,3.48444444444444,0.266496360301971,0.474854648113251,0.111281804740429,0.113859154284,2.51999998092651,63.3815,1.0,0.0358944348990917,11.9989995956421,6.25,3.48444437980652,248.178997039795,357.782409667969,0.0,0.277929544448853,6.0,0.0,3.41172909736633,1.03745746612549,6.0,2.7477,13.4320987654321,0.222222222222222
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%29,0.0,15.9982614517212,65.34,0.0833333358168602,5.671875,0.0,4.1522491349481,-0.00546349631622434,0.117851130664349,0.0277777779847383,0.0252291187644005,1.57599997520447,51.5892,0.0,0.0579005293548107,11.9962682723999,5.671875,4.15224933624268,168.110996246338,306.513519287109,0.0,0.232839614152908,4.0,0.0,4.61833667755127,0.81649661064148,4.0,1.99,11.0769230769231,0.307692307692308
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%2C1-3H3,0.0867033451795578,16.0008125305176,93.06,0.605919063091278,8.29369797859691,0.0,3.22222222222222,0.0683135539293289,1.60370373725891,0.384256362915039,0.926156997680664,2.48300004005432,117.4836,0.0,0.0305023100227118,11.9961252212524,8.29369831085205,3.22222232818604,408.279989242554,674.353149414062,0.0,0.193178728222847,6.0,6.0,4.6903076171875,3.29683494567871,6.0,3.1069,23.7283950617284,0.138888888888889
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%29,0.0,16.0061473846436,49.36,0.234708055853844,7.48611111111111,0.0,4.15879017013232,0.148508116602898,0.349584937095642,0.106586590409279,0.147498190402985,4.16200017929077,88.0655,0.0,0.0384433791041374,11.9884157180786,7.48611116409302,4.15879011154175,288.216992378235,493.437042236328,0.0,0.361901521682739,2.0,1.0,4.24600172042847,2.14877486228943,3.0,3.0621,17.8112,0.16
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,31.9720726013184,77.34,0.16666667163372,5.36507936507936,0.0,3.5,-0.00263429433107376,0.284517794847488,0.0555555559694767,0.100116394460201,0.731000006198883,65.8318,0.0,0.0495934709906578,11.8500003814697,5.36507940292358,3.5,204.212997436523,445.544952392578,0.0,0.105317510664463,3.0,0.0,5.69485330581665,0.98559856414795,3.0,3.0022,11.484375,0.125
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0294627826660872,15.996922492981,38.69,0.234708055853844,4.02216066481994,0.0,1.92,0.0217187218368053,0.301472395658493,0.0580769516527653,0.061677772551775,0.847000002861023,47.7218,0.0,0.0576347075402737,11.8500003814697,4.02216053009033,1.91999995708466,168.106995582581,336.140319824219,0.0,0.207053765654564,3.0,1.0,5.37238645553589,0.735702276229858,3.0,1.6347,9.55102040816327,0.142857142857143
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,14.0030765533447,12.89,0.125,2.22222222222222,0.0,1.33333333333333,0.00331744039431214,0.0,0.0286887660622597,0.0,-0.0410000011324883,24.237,0.0,0.0394014231860638,11.8500003814697,2.22222232818604,1.33333337306976,74.0619983673096,291.095306396484,0.0,0.145878687500954,1.0,0.0,5.71635961532593,0.0,1.0,1.0816,4.16666666666667,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,15.9959192276001,45.82,0.0833333358168602,3.40828402366864,0.0,1.99111111111111,-0.00380472932010889,0.131445854902267,0.0277777779847383,0.0402003787457943,3.00600004196167,40.001,0.0,0.0262950044125319,11.8900003433228,3.40828394889832,1.99111115932465,130.081996917725,317.913970947266,0.0,0.16107976436615,2.0,0.0,3.64778113365173,0.705118358135223,0.0,2.4264,8.1,0.1
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,78.9204025268555,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,3.08800005912781,30.569,0.0,0.0105100683867931,11.9998188018799,1.33333337306976,,251.722997665405,240.12043762207,0.0,0.243977874517441,0.0,1.0,8.25382423400879,0.577350258827209,0.0,2.4547,4.0,0.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.125156536698341,31.9720706939697,51.75,0.25,1.5,0.0,1.18518518518519,-0.0864193812012672,0.125,0.102189891040325,0.0208594240248203,-0.78600001335144,24.4,0.0,0.0484242029488087,11.9970207214355,1.5,1.1851851940155,116.096999168396,270.287078857422,0.0,0.267782419919968,3.0,0.0,5.98199987411499,1.20710682868958,3.0,0.8173,5.14285714285714,0.0
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%29,0.0,15.9979238510132,80.59,0.0680413842201233,5.0242214532872,0.0,3.7037037037037,0.0268169119954109,0.184195280075073,0.0240562614053488,0.0354054644703865,0.888000011444092,44.4991,0.0,0.0715005472302437,11.8500003814697,5.02422142028809,3.70370364189148,172.094995498657,174.863311767578,0.0,0.283392518758774,3.0,0.0,3.89729380607605,1.08377695083618,4.0,-0.1391,11.0769230769231,0.153846153846154
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,31.9748306274414,68.54,0.0833333358168602,3.1640625,0.0,2.21453287197232,0.00722408667206764,0.125,0.0277777779847383,0.0518641658127308,-0.377999991178513,42.5964,0.0,0.0388854183256626,11.9989995956421,3.1640625,2.21453285217285,162.148998260498,252.593017578125,0.0,0.322031021118164,3.0,0.0,6.84830188751221,1.71957874298096,3.0,1.7232,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,15.9949188232422,41.46,0.185395404696465,5.915,0.0,3.5,-0.00537424627691507,0.19001992046833,0.0598527938127518,0.0423489958047867,1.54799997806549,61.6217,1.0,0.0324571207165718,11.8500003814697,5.91499996185303,3.5,188.144995689392,450.202301025391,0.0,0.107915632426739,3.0,0.0,3.40496802330017,0.61237245798111,2.0,3.8281,11.484375,0.1875
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%29,0.0527046285569668,16.0168743133545,83.08,0.207336157560349,5.18559556786704,2.49804949760437,2.5344,-0.01543696410954,0.332864671945572,0.102627165615559,0.119389027357101,0.00999999977648258,52.4958,2.0,0.045834481716156,11.9989995956421,5.18559551239014,2.53439998626709,186.109996795654,325.636871337891,2.0,0.174828320741653,6.0,2.0,3.43913173675537,0.95430064201355,7.0,0.4721,12.0714285714286,0.214285714285714
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,78.91943359375,0.0,0.0,3.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,2.41599988937378,27.588,0.0,0.0230293441563845,11.9989070892334,3.0,4.0,183.829998016357,314.330444335938,0.0,0.0982715487480164,0.0,0.0,6.54528713226318,0.0,0.0,1.7762,4.0,0.333333333333333
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,34.9710578918457,0.0,0.0,3.2,0.0,3.0,-3.46944695195361e-18,0.0,0.0,0.0,2.37899994850159,31.081,0.0,0.0187640897929668,11.9986352920532,3.20000004768372,3.0,142.391996383667,279.460510253906,0.0,0.114917285740376,0.0,1.0,5.65861177444458,0.288675129413605,0.0,2.0714,6.0,0.4
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,15.9977855682373,21.76,0.185395404696465,3.6,0.0,1.97530864197531,0.081031359732151,0.19001992046833,0.0561312772333622,0.0408723466098309,0.903999984264374,41.677,0.0,0.0416921898722649,11.9967565536499,3.59999990463257,2.5,140.096996307373,391.045715332031,0.0,0.10557546466589,2.0,1.0,4.68258380889893,0.40824830532074,2.0,1.4642,7.63888888888889,0.25
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%29,0.0,31.972677230835,84.81,0.0680413842201233,4.13265306122449,0.0,2.84444444444444,-0.0777667835354805,0.184195280075073,0.0144337564706802,0.0360260978341103,0.88400000333786,44.9438,0.0,0.0486375279724598,11.9984836578369,4.13265323638916,2.84444451332092,160.156998634338,345.802276611328,0.0,0.224180117249489,4.0,0.0,5.03663396835327,0.78147441148758,4.0,1.4234,9.09090909090909,0.181818181818182
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,15.9949169158936,35.25,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.0512384288012981,0.184195280075073,0.0240562614053488,0.0477660782635212,0.955999970436096,42.1434,0.0,0.0472224876284599,11.9934787750244,3.40828394889832,1.99111115932465,126.093997001648,340.713409423828,0.0,0.0929321274161339,2.0,0.0,4.83613586425781,0.6910440325737,2.0,1.5858,8.1,0.1
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,16.0169334411621,114.37,0.0,6.50887573964497,2.37841415405273,5.32544378698225,-0.135909050703049,0.0,0.0,0.0,1.25399994850159,42.8164,1.0,0.0344476774334908,11.9989995956421,6.50887584686279,5.32544374465942,166.0759973526,345.329467773438,1.0,0.237175405025482,7.0,0.0,3.21959161758423,0.810617208480835,5.0,0.6191,12.0,0.545454545454545
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,15.9982604980469,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.083023726940155,0.0,0.0,0.0,0.632000029087067,33.1475,1.0,0.0438454188406467,11.9964609146118,4.83950614929199,3.55555558204651,122.062997817993,276.975372314453,1.0,0.253977745771408,5.0,0.0,3.29502773284912,0.5,5.0,0.8726,9.0,0.5
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.040824830532074,15.9949188232422,26.93,0.383125245571136,4.24489795918367,0.0,2.02040816326531,0.0758760347962379,0.494860619306564,0.150803759694099,0.161230936646461,0.361000001430511,55.747,0.0,0.0347478538751602,11.9934062957764,4.24489784240723,2.02040815353394,176.133996009827,383.826232910156,2.0,0.222497880458832,1.0,1.0,4.99629163742065,0.941632390022278,3.0,1.4844,10.5155555555556,0.0666666666666667
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%29,0.0,34.9688529968262,119.16,0.136082768440247,10.2222222222222,0.0,6.68244575936884,-0.0740996673703194,0.348461717367172,0.0535190440714359,0.141539007425308,0.679000020027161,97.4773,2.0,0.0402016267180443,11.8900003433228,10.222222328186,6.68244552612305,347.721994400024,524.569091796875,0.0,0.145626917481422,6.0,2.0,3.98049855232239,1.58041763305664,6.0,2.9532,20.3136,0.24
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,0.0,15.9949197769165,41.46,0.240950956940651,6.63520408163265,0.0,3.36596055514974,0.0234450977295637,0.352613568305969,0.080686129629612,0.0878422856330872,2.65599989891052,77.0847,1.0,0.0479690991342068,11.8500003814697,6.63520431518555,3.36596059799194,236.188994407654,485.605651855469,0.0,0.205900654196739,3.0,0.0,5.22161436080933,0.878658592700958,3.0,3.0987,13.9591836734694,0.0952380952380952
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,15.9949169158936,20.23,0.102062076330185,3.2396694214876,0.0,2.0,0.000553774007130414,0.0589255653321743,0.0320750139653683,0.0185185186564922,1.11899995803833,37.0758,0.0,0.045083861798048,11.8500003814697,3.23966932296753,2.0,112.086997032166,285.856750488281,0.0,0.0912720337510109,1.0,1.0,4.90233945846558,0.5,1.0,1.7399,7.11111111111111,0.111111111111111
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%2C1H3,0.162714943289757,15.9999399185181,74.97,0.661460280418396,5.5,0.0,2.08284023668639,-0.382040768861771,1.16455733776093,0.263788491487503,0.357752442359924,0.456000000238419,79.0695,0.0,0.0400000289082527,11.8999996185303,5.5,2.08284020423889,300.180992126465,620.427856445312,0.0,0.277479946613312,5.0,4.0,4.87101793289185,1.71298611164093,6.0,2.2765,15.2702331961591,0.037037037037037
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,78.9185180664062,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,2.41199994087219,24.421,0.0,0.010586915537715,11.9998188018799,1.33333337306976,,162.820997238159,232.009658813477,0.0,0.27433830499649,0.0,1.0,6.52099990844727,0.577350258827209,0.0,2.1425,4.0,0.0
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%29,0.0340206921100616,16.0169353485107,151.13,0.20412415266037,5.10416666666667,0.536342144012451,3.02972651605232,0.115901544690132,0.446958005428314,0.0528985671699047,0.0679118558764458,1.74699997901917,51.1718,0.0,,11.9989995956421,5.10416650772095,3.02972650527954,216.115996360779,,0.0,0.277953714132309,5.0,1.0,3.398029088974,1.41068363189697,4.0,0.3882,12.4567474048443,0.117647058823529
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,30.973762512207,45.34,0.0,2.34375,0.0,2.66666666666667,-0.152551680803299,0.0,0.0,0.0,-0.214000001549721,27.5485,0.0,0.038615595549345,11.9965486526489,2.34375,2.66666674613953,115.003998756409,229.842819213867,0.0,0.313103824853897,3.0,0.0,2.7684953212738,1.20710682868958,3.0,1.1021,7.0,0.333333333333333
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,34.9710578918457,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,2.07399988174438,21.347,0.0,0.0110182128846645,11.9994735717773,1.33333337306976,,118.369997024536,228.677963256836,0.0,0.286561369895935,0.0,1.0,5.93843698501587,0.577350258827209,0.0,1.9864,4.0,0.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,11.0769230769231,1.0,11.0,-0.0256960652768612,0.0,0.0,0.0,4.48899984359741,61.035,1.0,0.0235079638659954,11.9989995956421,11.0769233703613,11.0,176.133996009827,461.254302978516,1.0,0.173591181635857,3.0,0.0,3.14517140388489,0.288675129413605,3.0,3.7403,14.0,0.769230769230769
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%29,0.143905058503151,15.9989433288574,142.55,1.08718776702881,5.75,0.333333343267441,2.07428571428571,0.0280036497861147,2.27339005470276,0.58327841758728,0.980404198169708,-0.252000004053116,77.0717,0.0,0.0562360621988773,11.9943437576294,5.75,2.19809699058533,316.187993049622,337.981781005859,1.0,0.275514304637909,8.0,3.0,4.43083429336548,2.37026929855347,8.0,-0.7562,17.4156378600823,0.148148148148148
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,31.9720706939697,57.97,0.102062076330185,3.11111111111111,1.0,1.8,0.0120705673471093,0.0721687823534012,0.136930644512177,0.0612372420728207,0.714999973773956,32.4732,1.0,0.027466643601656,11.8999996185303,3.11111116409302,1.79999995231628,124.123999595642,323.238494873047,1.0,0.121190242469311,4.0,0.0,3.32324814796448,0.20412415266037,4.0,0.6545,6.125,0.125
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,34.9739570617676,0.0,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0746820494532585,0.222222223877907,0.0370370373129845,0.251976311206818,3.83400011062622,57.846,0.0,0.0111308004707098,11.9985628128052,3.3950617313385,1.5625,284.783992767334,377.83935546875,0.0,0.146525427699089,0.0,6.0,7.54407739639282,1.15470051765442,0.0,3.6444,10.0833333333333,0.0
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%29,0.0,31.9750823974609,415.74,0.33791571855545,19.076893502499,0.0,11.0048209366391,-0.122197970747948,0.897162735462189,0.125863581895828,0.273863315582275,-2.9300000667572,208.9188,2.0,0.0485594645142555,11.9961042404175,19.0768928527832,11.0048208236694,876.667987823486,1072.89929199219,0.0,0.30017551779747,18.0,0.0,5.21805763244629,8.67250442504883,22.0,5.7676,49.4343195266272,0.169230769230769
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0333333350718021,14.0143480300903,28.68,0.144337564706802,1.63265306122449,0.0,0.979591836734694,0.00833440199494362,0.0,0.0333333350718021,0.0,0.535000026226044,23.3247,0.0,0.041966401040554,11.9886379241943,1.63265311717987,0.979591846466064,76.0579986572266,265.553253173828,0.0,0.189372673630714,1.0,0.0,5.00773763656616,0.288675129413605,1.0,0.7181,4.16666666666667,0.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,16.0168151855469,32.67,0.0,4.16666666666667,1.0,2.66666666666667,-0.0203725434839725,0.0,0.0,0.0,0.570999979972839,28.716,1.0,0.0243726875633001,11.9989995956421,4.16666650772095,2.66666674613953,92.0569982528687,300.897033691406,1.0,0.173698246479034,3.0,0.0,3.14579558372498,0.20412415266037,3.0,1.0096,7.0,0.5
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,34.9720077514648,0.0,0.0,2.22222222222222,0.0,3.0,0.0448405742645264,0.0,0.0,0.0,3.02600002288818,30.438,0.0,0.00851734355092049,11.998706817627,2.22222232818604,3.0,165.833995819092,261.145935058594,0.0,0.246189966797829,0.0,0.0,6.75458335876465,0.666666686534882,0.0,3.0682,6.0,0.0
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%29,0.0,31.9740791320801,249.09,0.413860529661179,18.092665067542,0.0,10.9936224489796,0.0667069405317307,0.846838653087616,0.145334750413895,0.269423484802246,1.63100004196167,197.6645,3.0,0.0389901734888554,11.8500003814697,18.0926647186279,10.9936227798462,756.625988006592,1117.06335449219,0.0,0.302706837654114,12.0,0.0,5.56814384460449,6.67361116409302,14.0,9.9246,43.575409365125,0.169491525423729
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,15.9989643096924,44.76,0.0680413842201233,4.296875,0.0,3.515625,-0.252439826726913,0.184195280075073,0.0226804614067078,0.0546201802790165,1.24000000953674,41.265,0.0,0.0346099175512791,11.9967775344849,4.296875,3.515625,160.083995819092,364.152740478516,0.0,0.260687798261642,4.0,3.0,3.8557140827179,1.18972265720367,4.0,1.047,10.0833333333333,0.166666666666667
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,14.0030784606934,26.02,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,0.00116423820145428,0.20412415266037,0.0240562614053488,0.0620014108717442,1.10800004005432,40.3284,0.0,0.0383920110762119,11.8500003814697,2.72222232818604,1.70414197444916,110.094997406006,308.165588378906,0.0,0.139932289719582,1.0,0.0,5.87873315811157,0.760079681873322,1.0,1.8856,7.11111111111111,0.0
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,16.016996383667,93.36,0.0,6.69421487603306,1.0,5.28925619834711,0.080247737467289,0.0,0.0,0.0,-2.36500000953674,37.5464,1.0,0.057802177965641,11.9989995956421,6.69421482086182,5.28925609588623,152.06499671936,233.405975341797,1.0,0.173885747790337,6.0,1.0,3.29998850822449,0.492799282073975,6.0,-1.6847,11.0,0.6
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,34.9701538085938,9.23,0.0,4.0,0.0,4.0,-0.0687064453959465,0.0,0.0,0.0,0.833999991416931,22.525,0.0,0.0509390272200108,11.998706817627,4.0,4.0,110.926997184753,309.703399658203,0.0,0.186238631606102,1.0,0.0,4.77278184890747,0.0,1.0,1.3956,5.0,0.5
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,16.0169315338135,85.49,0.0,6.69421487603306,1.41421353816986,4.44444444444444,-0.0670111775398254,0.0,0.0,0.0,-0.633000016212463,40.1916,2.0,0.0503643453121185,11.9989995956421,6.69421482086182,4.44444465637207,150.072997093201,253.47200012207,1.0,0.236371263861656,6.0,0.0,3.34048342704773,0.402368932962418,6.0,-0.104,11.0,0.5
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%2922,0.0,78.927360534668,9.23,0.0740740746259689,7.08692476260044,0.0,3.25443786982249,-0.0133869862183928,0.422748655080795,0.03125,0.319626659154892,9.27099990844727,129.958,0.0,0.0114755108952522,11.9988374710083,7.08692455291748,3.2544379234314,959.17098903656,683.843688964844,0.0,0.155495092272758,1.0,0.0,9.58401584625244,2.19666647911072,1.0,11.1039,19.3263888888889,0.0833333333333333
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,16.0169315338135,83.34,0.0,7.11111111111111,0.0,7.0,0.0137762976810336,0.0,0.0,0.0,-1.74500000476837,36.2982,1.0,0.0516450852155685,11.9989995956421,7.11111116409302,7.0,136.065997123718,261.287536621094,0.0,0.287198930978775,4.0,0.0,2.96630382537842,0.288675129413605,4.0,-1.7748,10.0,0.666666666666667
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,34.970157623291,54.57,0.0,4.79289940828402,0.0,4.44444444444444,-0.253500878810883,0.0,0.0,0.0,1.20700001716614,42.4985,0.0,0.0418074950575829,11.9985990524292,4.79289960861206,4.44444465637207,213.919996261597,355.269653320312,0.0,0.457887351512909,4.0,0.0,3.13474416732788,1.33502495288849,4.0,2.6804,11.0,0.4
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,16.0168704986572,52.9,0.0,4.16666666666667,1.0,3.84,0.0271127112209797,0.0,0.0,0.0,-0.984000027179718,25.5108,1.0,0.0482502207159996,11.9989995956421,4.16666650772095,3.83999991416931,96.0449981689453,248.57926940918,1.0,0.173584669828415,4.0,0.0,3.01596093177795,0.288675129413605,4.0,-0.4081,7.0,0.5
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,34.9701538085938,0.0,0.0,4.0,0.0,4.0,-0.0365978591144085,0.0,0.0,0.0,2.09899997711182,25.713,0.0,0.0289225392043591,11.9986352920532,4.0,4.0,106.938997268677,314.33740234375,0.0,0.087548516690731,0.0,0.0,5.25948715209961,0.0,0.0,1.9777,5.0,0.25
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%29,0.0,78.9183349609375,66.43,0.0833333358168602,6.66666666666667,0.0,4.42361111111111,0.0099865747615695,0.107038088142872,0.0277777779847383,0.0252291187644005,1.22800004482269,60.028,0.0,0.0434497259557247,11.9962329864502,6.66666650772095,4.42361116409302,276.020994186401,303.046508789062,0.0,0.304283171892166,3.0,0.0,4.26273488998413,1.20719146728516,4.0,0.906599999999999,14.0625,0.25
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,16.0168170928955,32.67,0.0,6.125,1.0,4.5,-0.0338809154927731,0.0,0.0,0.0,0.9549999833107,37.762,1.0,0.030296616256237,11.9989995956421,6.125,4.5,116.078997612,394.46044921875,1.0,0.174141317605972,3.0,0.0,3.34783816337585,0.20412415266037,3.0,1.3418,9.0,0.625
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,16.0168704986572,52.9,0.0,3.9375,1.0,5.0,0.0180034972727299,0.0,0.0,0.0,-0.523999989032745,30.1058,1.0,0.0404242090880871,11.9989995956421,3.9375,5.0,108.055997848511,291.959228515625,1.0,0.173602670431137,4.0,1.0,3.09585380554199,0.696923434734344,4.0,-0.0196,8.0,0.428571428571429
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,16.0061435699463,82.33,0.0680413842201233,3.40828402366864,1.41421353816986,1.99111111111111,-0.232845887541771,0.184195280075073,0.025000000372529,0.032566886395216,-0.819000005722046,27.5492,2.0,0.0423211492598057,11.9887866973877,3.40828394889832,1.99111115932465,138.061997413635,221.305267333984,1.0,0.413053452968597,6.0,0.0,3.23154306411743,0.6910440325737,6.0,-0.1765,8.1,0.1
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%29,0.0,34.9688529968262,32.34,0.0833333358168602,5.0242214532872,0.5,3.7037037037037,-0.0961920469999313,0.142258897423744,0.0277777779847383,0.0453859269618988,0.754000008106232,54.1577,0.0,0.0343231186270714,11.8500003814697,5.02422142028809,3.70370364189148,187.564995765686,429.988220214844,1.0,0.278573483228683,3.0,0.0,4.76735353469849,1.0618349313736,3.0,2.4335,11.0769230769231,0.230769230769231
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,34.9701538085938,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.51900005340576,16.573,0.0,0.0378138162195683,11.9994735717773,2.0,0.0,82.9169979095459,271.755065917969,0.0,0.185354650020599,0.0,0.0,4.95766448974609,0.0,0.0,1.4215,3.0,0.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,19.0038166046143,32.67,0.0,7.43801652892562,1.0,12.25,0.00148752145469189,0.0,0.0,0.0,4.00699996948242,47.946,1.0,0.0156656056642532,11.9974756240845,7.43801641464233,12.25,254.088992118835,482.636840820312,1.0,0.410350888967514,3.0,0.0,3.11112141609192,3.32544445991516,3.0,3.6548,17.0,0.5625
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%2C1-2H3,0.0,15.9992961883545,77.32,0.136082768440247,9.33333333333333,0.0,4.75,0.190553590655327,0.271017521619797,0.0481125228106976,0.0652146935462952,5.04400014877319,80.545,2.0,0.0668963193893433,11.9961776733398,9.33333301544189,4.75,284.18599319458,380.367248535156,0.0,0.338548570871353,6.0,0.0,3.39343595504761,1.0,6.0,3.3054,18.3402646502836,0.217391304347826
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0453609228134155,16.0,144.71,0.326092690229416,5.32544378698225,1.0,2.56,-0.234380409121513,0.601661562919617,0.115754850208759,0.145443856716156,-1.72200000286102,50.5509,0.0,0.0807278156280518,11.9962921142578,5.32544374465942,2.55999994277954,232.110995292664,286.434814453125,1.0,0.17237862944603,8.0,5.0,4.30835771560669,1.34810972213745,9.0,-2.9253,13.4320987654321,0.111111111111111
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,16.0168170928955,37.11,0.0555555559694767,3.6,1.0,1.97530864197531,0.0512915141880512,0.205950379371643,0.0333333350718021,0.114907123148441,0.517000019550323,40.5781,1.0,0.0221986621618271,11.9989995956421,3.59999990463257,1.9753086566925,142.096997261047,442.638366699219,2.0,0.173829406499863,3.0,2.0,3.37713432312012,0.867978751659393,3.0,0.7822,9.09090909090909,0.0909090909090909
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,3.06122448979592,0.0,2.66666666666667,-0.0162322614341974,0.0,0.0,0.0,1.08500003814697,28.915,0.0,0.0176333822309971,11.9989995956421,3.06122446060181,2.66666674613953,94.0489978790283,288.591796875,0.0,0.170593649148941,2.0,1.0,3.30446767807007,0.569035589694977,0.0,1.5848,7.0,0.333333333333333
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0288675129413605,15.9959259033203,40.62,0.451859205961227,8.39273356401384,0.0,3.81944444444444,-0.0513858273625374,0.63146436214447,0.137000188231468,0.149133294820786,2.36999988555908,84.4714,0.0,0.032870389521122,11.8500003814697,8.39273357391357,3.81944441795349,288.220993041992,559.991455078125,2.0,0.234621196985245,4.0,1.0,5.30177450180054,1.07653844356537,4.0,3.9178,17.8112,0.2
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,0.0255155190825462,15.9979343414307,66.76,0.492833852767944,6.9575,0.0,3.02140309155767,-0.0209609065204859,0.861536383628845,0.148728296160698,0.193665519356728,1.61300003528595,87.9531,0.0,0.0579624436795712,11.8500003814697,6.95749998092651,3.02140307426453,304.215991973877,425.093383789062,0.0,0.295191198587418,4.0,0.0,4.90078210830688,1.80543994903564,4.0,3.5601,17.4156378600823,0.0740740740740741
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.113077633082867,31.9720726013184,115.36,0.287457466125488,5.76,1.24957597255707,3.48444444444444,0.246934324502945,0.464041620492935,0.111281804740429,0.113859154284,1.76800000667572,65.9477,0.0,,11.9989995956421,5.76000022888184,3.48444437980652,244.190997123718,,1.0,0.277926117181778,5.0,0.0,3.41429138183594,1.44570577144623,5.0,2.723,13.4320987654321,0.222222222222222
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.117354027926922,15.9977836608887,26.3,0.16666667163372,1.25,0.0,0.75,-0.0263363141566515,0.0,0.0340206921100616,0.0,0.321000009775162,20.171,0.0,0.028713945299387,11.9969358444214,1.25,0.75,80.0419979095459,202.759078979492,0.0,0.281163245439529,2.0,1.0,3.4194347858429,0.577350258827209,2.0,0.3218,4.16666666666667,0.0
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,16.0168724060059,49.74,0.0,5.76,1.0,5.53086419753086,0.0163557380437851,0.0,0.0,0.0,-0.0130000002682209,38.246,1.0,0.0312242060899734,11.9989995956421,5.76000022888184,5.53086423873901,132.077997207642,333.683532714844,1.0,0.17405204474926,4.0,0.0,3.34685683250427,0.61237245798111,4.0,0.7448,10.0,0.555555555555556
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0733043998479843,16.0016937255859,116.18,0.234708055853844,6.43786982248521,0.0,3.75,0.0113497218117118,0.339345902204514,0.0544982254505157,0.0521887913346291,2.62199997901917,64.4645,0.0,,11.9937677383423,6.43787002563477,3.75,240.129994392395,,0.0,0.27817490696907,4.0,0.0,3.41343760490417,1.34020686149597,4.0,3.3799,14.409972299169,0.210526315789474
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,16.0168724060059,52.9,0.102062076330185,5.77777777777778,1.0,3.27272727272727,0.0253563448786736,0.0589255653321743,0.0320750139653683,0.0185185186564922,0.671000003814697,54.4218,1.0,0.0376082137227058,11.9989995956421,5.77777767181396,3.27272725105286,180.121995925903,431.379119873047,1.0,0.17385445535183,4.0,2.0,3.37545418739319,0.787269115447998,4.0,1.7217,12.0714285714286,0.285714285714286
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,15.9979257583618,91.64,0.0680413842201233,4.48148148148148,0.0,2.47933884297521,0.00485660415142775,0.146608799695969,0.0240562614053488,0.0455728359520435,2.68199992179871,48.823,0.0,0.019685348495841,11.8900003433228,4.48148155212402,2.47933888435364,176.086996078491,356.922698974609,0.0,0.164609462022781,4.0,0.0,3.71671867370605,1.13128232955933,0.0,2.8578,11.0769230769231,0.153846153846154
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,14.003077507019,26.02,0.102062076330185,2.34375,0.0,1.5,-0.000180991701199673,0.102062076330185,0.0320750139653683,0.0185185186564922,0.535000026226044,30.8544,,0.0443611964583397,11.8500003814697,2.34375,1.5,86.072998046875,354.074310302734,,0.0978959873318672,1.0,0.0,5.40718269348145,0.288675129413605,1.0,1.2688,5.14285714285714,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0456435456871986,16.0169315338135,81.07,0.253436774015427,4.296875,0.0,2.49307479224377,0.0242553763091564,0.244929805397987,0.0735306888818741,0.0750136449933052,1.20899999141693,46.2284,0.0,0.043402586132288,11.9989995956421,4.296875,2.49307489395142,160.087996482849,482.202117919922,0.0,0.175470590591431,4.0,0.0,3.57327485084534,1.46423423290253,2.0,1.7088,10.0833333333333,0.166666666666667
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,15.9989681243896,43.52,0.25,5.10416666666667,0.0,2.83111111111111,0.11322183907032,0.353553384542465,0.0758903026580811,0.0782360136508942,0.569999992847443,56.912,0.0,0.0493148937821388,11.996711730957,5.10416650772095,3.76923084259033,208.127994537354,467.506134033203,0.0,0.107248842716217,4.0,2.0,4.70726680755615,0.81649661064148,4.0,1.2418,11.1111111111111,0.333333333333333
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%29,0.079056940972805,31.9720726013184,131.57,0.151374712586403,5.77777777777778,0.721124768257141,3.96,-0.178969472646713,0.232307806611061,0.0748838111758232,0.0663094148039818,1.09899997711182,55.1635,1.0,0.0449089035391808,11.9989995956421,5.77777767181396,3.96000003814697,208.157998085022,384.117828369141,0.0,0.228400766849518,6.0,0.0,3.9799542427063,0.992799282073975,5.0,1.9203,12.0714285714286,0.285714285714286
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,34.9710578918457,54.57,0.0,8.32,0.0,7.04,-0.0550851002335548,0.0,0.0,0.0,1.60500001907349,57.6225,0.0,0.037578247487545,11.9985628128052,8.31999969482422,7.03999996185303,273.394994735718,429.921752929688,0.0,0.4540795981884,4.0,0.0,3.52768158912659,0.926776707172394,4.0,2.8607,14.0,0.692307692307692
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,15.9974164962769,12.53,0.0,0.222222222222222,0.0,0.0,0.0,0.0,0.0,0.0,-0.189999997615814,10.819,0.0,0.0498680770397186,11.997163772583,0.222222223877907,0.0,40.0209989547729,215.068954467773,0.0,0.0920329913496971,1.0,0.0,3.54168629646301,0.0,1.0,0.0166,1.33333333333333,0.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,31.9742794036865,44.45,0.0,5.0,0.0,5.33333333333333,-0.00359480432234704,0.0,0.0,0.0,1.72099995613098,30.09,1.0,0.0428480468690395,11.9971828460693,5.0,5.33333349227905,94.1180000305176,374.056427001953,0.0,0.278419822454453,2.0,0.0,5.09762191772461,0.0,2.0,1.2752,6.0,0.4
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%29,0.0,,181.28,0.23814482986927,10.7448015122873,0.679617702960968,6.75,-0.116598188877106,0.329094469547272,0.0801875367760658,0.0944978967308998,6.52899980545044,111.5428,0.0,0.0304906964302063,,10.7448015213013,6.75,416.285992622375,657.295593261719,0.0,,8.0,0.0,,3.19487428665161,3.0,6.0215,24.638671875,0.21875