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path: root/cv/data/csv/RAT_all_pc.csv
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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,12.0,0.0,0.0,0.22842188179493,11.8999996185303,0.0,0.0,39.6492881774902,0.533291578292847,102.617469787598,38.8624114990234,0.138346612453461,30.918098449707,0.0,-161.563171386719,232.149993896484,0.366812855005264,-19.8963890075684,0.206000000238419,0.0,-0.0878835543990135,16.0331611633301,4.83555555343628,10.0,2.0,-0.104478187859058,1.98347103595734,0.376543611288071,4.0,0.0,0.467020779848099,117.110366821289,4.0,0.0,0.297287732362747,-0.735287666320801,13.005,292.246032714844,0.17311979830265,74.6,0.0,0.252414166927338,0.462436646223068,3.02830338478088,3.76783084869385,0.0,0.0545892007648945,-0.090550146996975,4.83555555555556,0.0,7.07157707214355,6.0,63.0786,2.55999994277954,1.98347107438017,0.532979190349579,0.00471140025183558,1.8732,0.0,18.0,0.0,1.15068924427032,14.3172817230225,10.1118154525757,0.0,0.265571653842926,0.0,0.83913403749466,0.500499069690704,5.23861265182495,8.45495223999023,100.0,15.9979286193848,0.0637375190854073,0.0559087693691254,0.0,0.123337551951408,3.45582246780396,218.916625976562,176.505325317383,0.116054050624371,0.623456418514252,5.49807024002075,21.0978755950928,0.0,1.35069239139557
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.752966582775116,11.9978256225586,0.0,0.0,0.0,0.0,16.2855339050293,0.0,0.329684108495712,46.5238800048828,0.0,-4.65725564956665,43.019998550415,0.0702685862779617,-2.71954798698425,1.08800005912781,0.0,-0.0280794370919466,0.0,2.0,0.0,0.0,0.0,0.0,0.257475614547729,0.0,0.0,0.386654019355774,25.8336048126221,0.0,0.0,0.256138145923615,-0.110573381185532,3.0,152.387893676758,0.0,0.0,0.0,0.116314359009266,0.0,0.0,0.0,0.0,2.70160560589261e-10,-0.0645679831504822,2.0,1.0,0.0,0.0,11.305,1.57000005245209,0.0,0.613345980644226,1.42802200620018e-10,1.0994,0.0,2.0,0.0,0.0,0.0,3.85553574562073,0.0,0.325149148702621,0.0,0.175401628017426,0.0,0.0,1.27671766281128,6.0,19.0001316070557,0.0,0.0424613542854786,0.0,0.0,0.0,79.3527984619141,52.8415870666504,0.0,0.742524385452271,2.7268283367157,4.50204420089722,0.0,0.0
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InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,10.0,0.0,0.0,0.370110929012299,11.9985752105713,0.0,0.0,18.011510848999,0.0833333358168602,58.1651153564453,11.1755409240723,0.180335879325867,11.401068687439,0.0,-41.8950843811035,162.218000411987,0.0788777470588684,-6.25174808502197,1.20200002193451,0.0,-0.0670983344316483,5.24148273468018,2.55999994277954,6.0,1.0,-0.00359984207898378,1.24099719524384,0.0320153273642063,2.0,0.0,0.483563423156738,62.1192359924316,3.0,0.096225045621395,0.27400153875351,-0.348300397396088,6.69421487603306,335.716766357422,0.315641134977341,79.93,1.0,0.147934168577194,0.398271471261978,2.80100440979004,1.23289024829865,0.0,0.412713348865509,-0.0519747398793697,2.56,0.0,2.06390786170959,4.0,46.872,1.89999997615814,1.2409972299169,0.516436576843262,0.0588605664670467,2.585,0.0,7.0,1.0,1.08230459690094,1.88988161087036,11.6328220367432,0.0,0.242470726370811,0.0883883461356163,0.3719781935215,0.723287105560303,2.23297476768494,4.89886426925659,52.0,31.9733581542969,0.248425260186195,0.0378949902951717,0.0,0.0510310381650925,1.11094164848328,167.70964050293,11.1035661697388,0.27322855591774,0.967984676361084,7.1883978843689,22.6154937744141,0.0,0.622008442878723
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%2C1-6H2,0.0,0.176776692271233,0.0,0.133162572979927,11.9985370635986,6.0,0.631578947368421,68.7642059326172,0.0,258.650329589844,98.7882614135742,0.21916376054287,-96.6757049560547,1.5,-537.002014160156,415.786991119385,0.877433478832245,-46.1507148742676,4.01100015640259,0.0,-0.591778993606567,6.15591335296631,10.6875,0.0,4.0,0.154575809836388,7.55555534362793,0.115367449820042,4.0,3.0,0.571875631809235,193.633911132812,4.0,0.0,0.0952161699533463,-1.18731093406677,20.0,594.933776855469,0.0,54.57,3.0,0.455063730478287,0.0,4.35024881362915,2.70314264297485,0.0,1.26029360294342,-0.102039180696011,10.6875,6.0,4.35466432571411,0.0,86.5455,1.24000000953674,7.55555555555556,0.428124368190765,0.106035798788071,4.6829,0.0,5.0,0.0,1.27636277675629,0.75,8.77903747558594,0.0,0.433675974607468,0.0,0.888858914375305,0.5362189412117,2.79787707328796,5.47077798843384,86.0,34.9739608764648,0.0,0.0431457199156284,3.0,0.0,1.20710682868958,384.598266601562,77.5870132446289,0.0,0.884632527828217,4.36599159240723,75.0248107910156,0.0,1.5391491651535
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%2C1-3H3,0.0,0.0,0.0,0.11566773802042,11.8900003433228,20.0,0.8125,40.2019500732422,0.0,174.004501342773,41.423755645752,0.0968223810195923,591.436279296875,2.3459746837616,-470.613433837891,420.290988922119,0.829734861850739,-33.8281936645508,9.63399982452393,0.0,-0.474552631378174,14.6694717407227,25.1036739349365,0.0,6.0,0.157544001936913,23.5102043151855,0.127556651830673,6.0,19.0,0.19054539501667,739.187377929688,6.0,0.0,0.417756944894791,-0.515349984169006,33.0,833.716247558594,0.0,78.9,1.0,0.263991564512253,0.0,5.61190223693848,1.59381365776062,0.0,1.17554044723511,-0.0370439067482948,25.1036734693878,0.0,1.94752335548401,0.0,131.926,3.76999998092651,23.5102040816327,0.809454619884491,0.0255800783634186,7.06610000000001,0.0,3.0,0.0,0.39750462770462,1.60789358615875,8.73419570922852,1.19216275215149,0.0840773433446884,0.0,2.18925476074219,0.294627815485001,4.08136224746704,40.9159660339355,134.0,15.9999551773071,0.0,0.0258431695401669,3.0,0.0,2.70396375656128,182.087219238281,121.894508361816,0.0,0.872443318367004,4.43016862869263,37.6468124389648,0.0,1.07014954090118
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InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,0.0,0.0,0.43388843536377,11.9989995956421,7.0,0.727272727272727,12.6610174179077,0.0,69.2365036010742,11.6610174179077,0.229960754513741,256.648101806641,0.0,-63.1434898376465,156.099996566772,0.142045959830284,-10.4641056060791,1.08200001716614,1.0,-0.0646494701504707,0.0,9.09090900421143,0.0,2.0,-0.0127619644626975,7.43801641464233,0.100966826081276,4.0,4.0,0.254144132137299,203.193542480469,4.0,0.0,0.335023134946823,-0.231778740882874,12.0,469.248840332031,0.0,52.9,0.0,0.173760071396828,0.0,1.70959281921387,0.492799282073975,1.0,0.805763959884644,-0.0384102463722229,9.09090909090909,0.0,0.594861328601837,0.0,48.5958,1.89999997615814,7.43801652892562,0.745855867862701,0.0697030276060104,1.5424,0.0,3.0,0.0,0.182246178388596,0.0,7.86904382705688,0.0,0.150266140699387,0.0,0.680218398571014,0.100000001490116,1.12993609905243,9.01712226867676,44.0,16.0168724060059,0.0,0.0332340449094772,0.0,0.0,0.696923434734344,132.650115966797,52.699462890625,0.0,0.899033188819885,3.39210867881775,14.2689142227173,1.0,0.20412415266037
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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%2C7-10H2,16.0,0.0,0.0,0.192262098193169,11.9989995956421,5.0,0.259259259259259,52.4374351501465,0.441638320684433,164.346755981445,48.5167007446289,0.10226733237505,101.397743225098,0.0,-337.130828857422,344.266994476318,0.480923444032669,-28.7631225585938,2.37199997901917,1.06365919113159,-0.236131325364113,16.6691360473633,9.27392292022705,7.0,5.0,0.124416038393974,4.646399974823,0.189026013016701,7.0,1.0,0.419044256210327,227.847503662109,6.0,0.117851130664349,0.196428060531616,-0.859601616859436,19.7530864197531,507.875823974609,0.274971663951874,143.54,0.0,0.209699988365173,0.521347045898438,4.64748382568359,3.68395328521729,1.0,1.32610285282135,-0.073338970541954,9.27392257121987,0.0,5.71374607086182,4.0,98.0576,2.23000001907349,4.6464,0.580955743789673,0.0761017799377441,2.5807,0.142857149243355,18.0,2.0,1.58810973167419,6.07259321212769,11.6569814682007,0.0,0.328660815954208,0.102062076330185,1.19173693656921,0.720680296421051,6.05354070663452,10.3722410202026,128.0,31.9720726013184,0.136952355504036,0.0443695709109306,0.0,0.11977531015873,4.52721548080444,262.428192138672,118.378326416016,0.158318534493446,0.81097400188446,4.09605979919434,35.6655807495117,0.0,1.43883216381073
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%29,10.0,0.0,0.0,,11.9989995956421,0.0,0.133333333333333,21.0640640258789,0.25,,17.7090358734131,,,0.942809045314789,,192.089996337891,0.493952929973602,,1.59899997711182,0.365148365497589,-0.286350935697556,3.69772696495056,4.24489784240723,0.0,4.0,0.292658805847168,2.34319519996643,,4.0,3.0,,,4.0,0.235702261328697,,,10.5155555555556,,0.321975260972977,124.63,1.0,0.277996480464935,0.435857951641083,1.60345101356506,2.28916168212891,0.0,,,4.24489795918367,0.0,2.90863704681396,2.0,43.2324,1.24000000953674,2.34319526627219,,,1.1736,0.0,8.0,2.0,0.443629264831543,2.52506470680237,8.17551708221436,0.0,,0.0634834766387939,,0.267970412969589,2.46063017845154,,72.0,16.0169982910156,0.0643191561102867,,1.0,0.0226729940623045,1.74958980083466,,,0.060931321233511,,3.3565993309021,18.5378284454346,0.0,1.12200844287872
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InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,6.0,0.288675129413605,0.0,0.204955026507378,11.9985160827637,3.0,0.428571428571429,37.040454864502,0.433012694120407,195.135162353516,35.0936393737793,0.182491928339005,227.037551879883,1.10520946979523,-326.335357666016,311.680994033813,0.528229415416718,-40.1328201293945,2.3840000629425,0.0,-0.349520891904831,7.09485530853271,9.20918369293213,5.0,3.0,0.0938657894730568,7.70511293411255,0.156597524881363,4.0,1.0,0.348331242799759,365.064849853516,4.0,0.0,0.289813637733459,-0.582533657550812,19.047619047619,631.25732421875,0.0833333358168602,63.97,1.0,0.305258810520172,0.100592233240604,3.33365607261658,3.03647613525391,0.0,1.59195244312286,-0.0716401636600494,9.20918367346939,1.0,3.69977879524231,4.0,86.1335,2.45000004768372,7.705112960761,0.651668787002563,0.0869766622781754,4.4678,0.0,7.0,0.0,1.62727224826813,0.793700516223907,9.65967178344727,3.03957056999207,0.193271800875664,0.0,1.08982181549072,1.62704074382782,3.04027652740479,13.1737651824951,98.0,34.9693794250488,0.0277777779847383,0.0369315817952156,3.0,0.25,1.9871152639389,260.713775634766,117.207778930664,0.0252291187644005,0.84340250492096,5.29558801651001,37.9383811950684,0.0,2.29183745384216
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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%2B1,11.0,0.0,0.0,0.190218016505241,11.8500003814697,2.0,0.222222222222222,24.4324111938477,0.164266422390938,90.0590896606445,22.5710258483887,0.114248722791672,86.5990982055664,0.63245552778244,-172.715545654297,222.138995170593,0.340355277061462,-21.0778617858887,0.681999981403351,1.0,-0.151437699794769,8.36483192443848,6.25,5.0,4.0,-0.00092504604253918,3.72889423370361,0.339305967092514,4.0,2.0,0.407854855060577,130.752517700195,6.0,0.096225045621395,0.192536443471909,-0.782185077667236,13.4320987654321,310.464050292969,0.334369868040085,95.27,2.0,0.194254517555237,0.334931492805481,2.61842560768127,2.04312229156494,1.0,1.19040632247925,-0.0954563096165657,6.25,0.0,3.19735455513,5.0,60.1683,2.00999999046326,3.72889417360285,0.592145144939423,0.125139579176903,1.5889,0.0,6.0,1.0,0.805393815040588,2.24957680702209,9.4895658493042,0.0,0.284811824560165,0.0304290316998959,1.13561737537384,0.454462468624115,3.52555847167969,5.61291313171387,84.0,15.9969272613525,0.0887164399027824,0.0574995838105679,1.0,0.0565128102898598,1.85798621177673,191.653427124023,159.44189453125,0.0786565616726875,0.660694003105164,4.78477048873901,20.4033718109131,0.0,1.15082406997681
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InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,12.0,0.0,0.0,0.305756390094757,11.8500003814697,0.0,0.125,23.5642127990723,0.0,98.5079727172852,14.7821063995361,0.122446238994598,74.518798828125,0.0,-99.8383865356445,209.5909948349,0.158145248889923,-11.3568086624146,1.82599997520447,0.0,-0.0615888610482216,12.3619976043701,5.36507940292358,12.0,1.0,-0.0063239554874599,3.5,0.0742326080799103,2.0,0.0,0.422808080911636,134.477096557617,2.0,0.0,0.361607253551483,-0.428518384695053,11.484375,446.854278564453,0.16666667163372,35.25,0.0,0.118355363607407,0.284517794847488,2.18141603469849,1.62954914569855,0.0,1.03748369216919,-0.0487447939813137,5.36507936507936,1.0,1.96420383453369,8.0,62.3804,2.45000004768372,3.5,0.577191889286041,0.0851042419672012,3.7145,0.0,14.0,0.0,0.554505228996277,1.53261888027191,8.57056617736816,0.0,0.099419429898262,0.0,0.584987282752991,0.421290040016174,3.21497464179993,9.94125938415527,74.0,34.9688529968262,0.0555555559694767,0.0433186143636703,1.0,0.0,1.65425360202789,204.083236694336,35.8309860229492,0.0702150091528893,0.925767421722412,5.53903722763062,23.8472099304199,0.0,0.98559856414795
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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%2C5-6H2,12.0,0.144337564706802,0.0,0.163337752223015,11.9961776733398,2.0,0.0,52.0792541503906,0.767676472663879,113.000854492188,42.7558479309082,0.0923461243510246,105.752662658691,1.12116694450378,-266.752746582031,288.169992446899,0.488663256168365,-31.7367763519287,0.753000020980835,0.0,-0.118472687900066,18.8937854766846,5.25,9.0,1.0,0.176053449511528,2.25921511650085,0.517118513584137,6.0,1.0,0.40045952796936,169.177124023438,6.0,0.0680413842201233,0.20734603703022,-0.945335149765015,15.5232,256.508728027344,0.410886287689209,110.38,1.0,0.13341398537159,1.04570031166077,4.49941635131836,5.791907787323,0.0,1.17681121826172,-0.112470775842667,5.25,0.0,9.40066242218018,4.0,75.535,2.55999994277954,2.25921521997622,0.59954047203064,0.0932498946785927,1.3205,0.0,9.0,1.0,2.13801145553589,12.7888317108154,11.6300706863403,0.0,0.296955406665802,0.0510310381650925,1.41529083251953,1.08019459247589,6.97484397888184,7.69559288024902,130.0,16.0007972717285,0.20584724843502,0.0722543895244598,1.0,0.216936945915222,5.46465110778809,212.725799560547,274.695556640625,0.373236387968063,0.482881516218185,5.07128524780273,26.6468143463135,0.0,2.37328267097473
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.74269026517868,11.9989070892334,1.0,0.0,0.0,0.0,19.3309383392334,0.0,0.234540984034538,47.6022300720215,0.0,-3.73633122444153,103.925998687744,0.0293095912784338,-2.62962055206299,1.73599994182587,0.0,-0.0118375355377793,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.392721384763718,29.8920955657959,0.0,0.0,0.155502557754517,-0.0759061574935913,3.0,221.862640380859,0.0,0.0,0.0,0.0830138474702835,0.0,0.0,0.0,0.0,0.395960748195648,-0.0534225665032864,2.0,1.0,0.0,0.0,19.468,1.57000005245209,0.0,0.60727858543396,0.175651431083679,1.4012,0.0,0.0,0.0,0.0,0.0,6.99242544174194,0.0,0.283678501844406,0.0,0.117376305162907,0.0,0.0,1.21880102157593,6.0,78.9185180664062,0.0,0.0196399986743927,0.0,0.0,0.0,87.1302032470703,0.0,0.0,1.0,5.42599678039551,46.2580909729004,0.0,0.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,6.0,0.0,0.0,0.653121173381805,11.8999996185303,5.0,0.352941176470588,5.66418409347534,0.0,18.3534736633301,1.33209192752838,0.349662035703659,213.368530273438,0.0,-11.0289421081543,224.130994796753,0.0754449218511581,-4.50882720947266,1.3289999961853,0.0,-0.023737970739603,3.04182171821594,2.34375,0.0,1.0,-0.00100534723605961,1.5,0.203509643673897,6.0,6.0,0.172722682356834,87.9063034057617,6.0,0.0,0.112110964953899,-0.103792257606983,15.0588235294118,259.636047363281,0.102062076330185,68.2,1.0,0.0621933601796627,0.102062076330185,1.57469546794891,0.40824830532074,0.0,0.626948177814484,-0.042432114481926,7.43801652892562,0.0,0.433012694120407,0.0,61.788,2.00999999046326,5.0176,0.827277302742004,0.139091998338699,2.5858,0.0,0.0,0.0,0.182574182748795,0.0,7.02427101135254,0.0,0.378093391656876,0.0,0.497126251459122,0.129099443554878,0.901047587394714,2.17625546455383,78.0,15.9949159622192,0.102062076330185,0.0437921099364758,0.0,0.0,0.20412415266037,56.303295135498,66.3390808105469,0.0456435456871986,0.796490371227264,4.66637229919434,7.77446889877319,0.0,0.288675129413605
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,0.0,0.0,0.838823616504669,11.9969358444214,2.0,0.0,0.0,0.0,12.4938106536865,0.0,0.210752800107002,182.867965698242,0.0,-5.25845193862915,64.0429983139038,0.147537589073181,-2.98101687431335,0.757000029087067,0.0,-0.0772636160254478,0.0,1.44000005722046,1.0,1.0,0.0,0.639999985694885,0.10381542891264,0.0,1.0,0.16635750234127,62.6083641052246,1.0,0.176776692271233,0.142797142267227,-0.0700173079967499,3.2,245.597381591797,0.0,13.14,0.0,0.0796170309185982,0.0,0.594819009304047,0.0,0.0,0.28740856051445,-0.0396928153932095,1.44,0.0,0.0,0.0,18.708,1.78999996185303,0.64,0.833642482757568,0.0915016606450081,1.2796,0.0,3.0,1.0,0.0,0.0,5.96626329421997,0.0,0.384768813848495,0.0680413842201233,0.35086727142334,0.0,0.0,1.64504504203796,20.0,15.9974174499512,0.0,0.0432119369506836,1.0,0.0,0.0,45.589900970459,28.4503860473633,0.0,0.89618456363678,5.1578631401062,5.77446889877319,0.0,0.0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,11.0,0.0,1.0,0.180604815483093,11.8500003814697,2.0,0.0952380952380952,37.649845123291,0.500147879123688,174.480072021484,36.2536315917969,0.141862466931343,14.6838617324829,0.889682471752167,-338.019470214844,250.144993782043,0.780692458152771,-31.3336715698242,1.74300003051758,0.0,-0.361610144376755,13.104603767395,5.41311120986938,6.0,3.0,-0.372177600860596,2.38016533851624,0.307138800621033,4.0,0.0,0.487724900245667,183.262725830078,6.0,0.117851130664349,0.185630485415459,-0.944867253303528,13.9591836734694,414.411407470703,0.267583131790161,80.59,1.0,0.274925321340561,0.465643167495728,3.96054220199585,3.77826809883118,0.0,1.3678195476532,-0.0875871479511261,5.41311134235172,0.0,6.12174844741821,2.0,65.022,2.23000001907349,2.3801652892562,0.512275099754333,0.101254522800446,0.113599999999999,0.0,12.0,2.0,1.52322900295258,8.85754203796387,10.3457908630371,1.56385934352875,0.317904829978943,0.0294627826660872,0.992428183555603,0.631383061408997,5.03627824783325,7.84641695022583,104.0,15.9989337921143,0.0843168050050735,0.0425956025719643,2.0,0.134253546595573,3.9440438747406,291.716094970703,183.704635620117,0.150603219866753,0.692861199378967,4.42032718658447,23.2323341369629,0.0,1.43403172492981
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%29,12.0,0.0,0.0,0.212946712970734,11.994402885437,2.0,0.117647058823529,22.7141990661621,0.117851130664349,107.519187927246,16.2432613372803,0.127654105424881,152.136596679688,0.0,-158.355911254883,202.155996322632,0.208152368664742,-14.513710975647,1.38499999046326,0.0,-0.0563267841935158,7.89757919311523,6.07438039779663,6.0,5.0,-0.0144907310605049,3.76923084259033,0.111608773469925,4.0,3.0,0.360677778720856,190.583984375,4.0,0.0,0.36967208981514,-0.531211793422699,12.4567474048443,485.051177978516,0.170103460550308,90.38,2.0,0.112328507006168,0.256364077329636,2.52325201034546,1.79343962669373,0.0,0.681352257728577,-0.0486868731677532,6.07438016528926,0.0,2.44252419471741,5.0,61.6778,2.11999988555908,3.76923076923077,0.639322221279144,0.0473911799490452,2.4918,0.0,8.0,1.0,0.627356469631195,2.18224716186523,9.29199504852295,0.0,0.126379355788231,0.0,0.941603660583496,0.36455824971199,3.06923675537109,11.8788623809814,78.0,14.0094022750854,0.0737416818737984,0.0512962974607944,0.0,0.0304290316998959,1.78118598461151,196.925827026367,60.9370803833008,0.0778678804636002,0.888391196727753,5.40272903442383,17.7999401092529,2.0,0.89516818523407
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InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,0.0,0.0,0.320731967687607,11.9989995956421,3.0,0.555555555555556,12.7403774261475,0.16666667163372,49.7517547607422,10.8779554367065,0.189187541604042,120.54857635498,0.0,-61.374210357666,138.061997413635,0.243824675679207,-12.7773017883301,-0.5,1.0,-0.13923205435276,1.04004192352295,5.76000022888184,0.0,4.0,-0.111065544188023,4.48000001907349,0.439099103212357,6.0,1.0,0.341975212097168,95.7317581176758,6.0,0.0,0.162079408764839,-0.421863675117493,10.0,213.940505981445,0.0,96.98,0.0,0.233444109559059,0.0,0.871079981327057,1.08925569057465,1.0,0.872966587543488,-0.0878264605998993,5.76,0.0,1.17258894443512,0.0,34.5593,1.24000000953674,4.48,0.658024787902832,0.144748404622078,-0.155,0.0,6.0,0.0,0.203561648726463,0.0,7.44894599914551,0.0,0.305812388658524,0.0,0.811745226383209,0.120710678398609,0.642228543758392,3.31362581253052,38.0,16.0169315338135,0.0,0.0804210901260376,0.0,0.0158113874495029,0.380039840936661,130.437210083008,167.482498168945,0.0,0.560900926589966,3.28581094741821,13.4033708572388,1.0,0.5
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InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.359306991100311,11.9985990524292,2.0,0.4,6.90347480773926,0.0,66.7826156616211,5.90347480773926,0.142974570393562,40.6387901306152,0.0,-31.4038352966309,118.949996948242,0.0981695801019669,-10.2943706512451,1.94000005722046,0.0,-0.0503204874694347,0.0,5.0,2.0,0.0,0.0264205373823643,5.33333349227905,0.0,0.0,0.0,0.447406709194183,82.4833984375,0.0,0.0,0.321181833744049,-0.210388392210007,6.0,386.349609375,0.0,0.0,0.0,0.110591277480125,0.0,0.701189160346985,0.0,0.0,0.413771331310272,-0.0689666047692299,5.0,2.0,0.0,0.0,30.58,1.67999994754791,5.33333333333333,0.552593290805817,0.085891030728817,2.0202,0.0,2.0,0.0,0.0,0.0,7.25531339645386,0.0,0.152533188462257,0.0,0.259851306676865,0.0,0.25,3.66881418228149,18.0,34.9701538085938,0.0,0.0326782763004303,0.0,0.0,0.0,172.855407714844,0.0,0.0,1.0,5.28791189193726,21.4255065917969,0.0,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,15.0,0.0,0.0,0.244077041745186,11.8999996185303,0.0,0.0,29.8280372619629,0.451980829238892,63.9621086120605,24.7170867919922,0.156769096851349,239.456283569336,0.0,-76.7138290405273,198.163995742798,0.133231282234192,-8.83778762817383,1.24699997901917,0.0,-0.0559592358767986,8.77423095703125,4.03292179107666,5.0,3.0,-0.0591857060790062,1.67521369457245,0.0932945758104324,1.0,2.0,0.259050101041794,182.94807434082,1.0,0.078567422926426,0.18904735147953,-0.310695290565491,11.1111111111111,450.542449951172,0.33052721619606,55.43,4.0,0.0992720574140549,0.722711324691772,3.9448356628418,3.29127097129822,0.0,1.12879943847656,-0.0357935316860676,4.03292181069959,0.0,5.60223436355591,4.0,65.4841,2.55999994277954,1.67521367521368,0.740949869155884,0.117091961205006,2.7455,0.0,7.0,2.0,1.81319415569305,10.8793230056763,11.0772953033447,5.373779296875,0.297511577606201,0.0416666679084301,0.888668417930603,0.753454327583313,4.66413497924805,5.64338636398315,90.0,14.0050935745239,0.151780605316162,0.0495998375117779,0.0,0.217503532767296,3.25181150436401,128.722137451172,46.3581275939941,0.310428500175476,0.906705439090729,5.97975826263428,17.079963684082,0.0,1.21379792690277
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,6.0,0.0,0.0,0.190814688801765,11.9947319030762,0.0,0.0,10.4956674575806,0.0,53.351879119873,8.15992832183838,0.129911124706268,30.3297863006592,0.0,-77.7859878540039,120.074998855591,0.224194183945656,-14.0905065536499,1.6710000038147,0.0,-0.219010308384895,0.0,2.72222232818604,0.0,6.0,-0.228743344545364,2.0,0.455680519342422,3.0,0.0,0.455680519342422,63.7298851013184,3.0,0.0,0.151378333568573,-0.664373219013214,7.11111111111111,186.250961303711,0.0680413842201233,118.92,0.0,0.183416426181793,0.20412415266037,0.75,1.0,0.0,0.0638981759548187,-0.120347574353218,2.72222222222222,0.0,1.99578189849854,0.0,27.0582,1.12999999523163,2.0,0.5443195104599,0.0114081194624305,-1.8906,0.0,9.0,1.0,0.1875,1.5,7.61092185974121,0.0,0.453420788049698,0.0,0.7936070561409,0.1875,0.98559856414795,2.99755430221558,42.0,14.0099649429321,0.015625,0.0907414108514786,0.0,0.0,0.696923434734344,155.921173095703,155.921173095703,0.0234375,0.5443195104599,5.31381273269653,11.1599283218384,0.0,0.866025388240814
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.561984598636627,11.9989070892334,0.0,0.0,0.0,0.0,25.2006893157959,0.0,0.394191086292267,5.71661853790283,0.0,-4.91772985458374,103.925998687744,0.0164902284741402,-2.631178855896,1.72500002384186,0.0,-0.00670298840850592,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.487429320812225,26.5005283355713,0.0,0.0,0.237280771136284,-0.0951182544231415,3.0,227.379013061523,0.0,0.0,0.0,0.0745517313480377,0.0,0.0,0.0,0.0,7.54822759851947e-10,-0.0508920066058636,2.0,1.0,0.0,0.0,19.124,1.57000005245209,0.0,0.512570679187775,3.4449515462498e-10,1.5248,0.0,2.0,0.0,0.0,0.0,7.02517175674438,0.0,0.350292295217514,0.0,0.100024409592152,0.0,0.0,1.42357349395752,6.0,78.9185180664062,0.0,0.0267200320959091,0.0,0.0,0.0,110.831199645996,0.0,0.0,1.0,5.45749759674072,46.2580909729004,0.0,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.631549954414368,11.998706817627,0.0,0.0,0.0,0.0,22.9742393493652,0.0,0.369666755199432,14.7388801574707,0.0,-5.07593107223511,59.4749984741211,0.0278811901807785,-2.87800717353821,1.54900002479553,0.0,-0.0112892696633935,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.466782182455063,26.2440891265869,0.0,0.0,0.244198799133301,-0.103130906820297,3.0,221.852035522461,0.0,0.0,0.0,0.0834903791546822,0.0,0.0,0.0,0.0,3.47518680499093e-10,-0.0584742985665798,2.0,1.0,0.0,0.0,16.05,1.57000005245209,0.0,0.533217787742615,1.66731642381457e-10,1.3687,0.0,2.0,0.0,0.0,0.0,5.86817216873169,0.0,0.341068267822266,0.0,0.11780920624733,0.0,0.0,1.37341105937958,6.0,34.9693794250488,0.0,0.0303369630128145,0.0,0.0,0.0,103.556579589844,0.0,0.0,1.0,4.77382135391235,10.7127532958984,0.0,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,0.0,0.0,0.16666667163372,11.8500003814697,0.0,0.0,3.0,0.0,28.8726940155029,0.0,0.16666667163372,76.5774993896484,0.0,-10.6987447738647,72.0659980773926,0.0,-1.78312420845032,2.08200001716614,0.0,0.0,0.0,2.22222232818604,6.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.364042401313782,50.4386558532715,0.0,0.0,0.125002101063728,-0.134895518422127,4.16666666666667,281.622711181641,0.125,0.0,0.0,0.0882962495088577,0.0,0.666666686534882,0.0,,2.61154387004581e-09,-0.0224825851619244,2.22222222222222,0.0,0.0,6.0,26.442,2.11999988555908,1.33333333333333,0.635957598686218,6.43662290134017e-10,1.6866,0.0,6.0,0.0,0.0,0.0,6.39342927932739,0.0,0.499997198581696,0.0,0.235653400421143,0.0,0.75,2.02867126464844,24.0,12.1500539779663,0.0370370373129845,0.0392755679786205,,0.0,0.0,102.522605895996,0.0,0.0,1.0,6.09337520599365,6.0,,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,0.20412415266037,0.0,0.464630216360092,11.9887399673462,1.0,0.0,6.66045999526978,0.492799282073975,29.7335872650146,0.0,0.398696184158325,127.25114440918,0.5,-20.0967273712158,92.0529975891113,0.272739320993423,-7.65434789657593,0.354999989271164,0.0,-0.153966680169106,0.5,1.23966944217682,0.0,2.0,-0.0572047531604767,0.666666686534882,0.37106055021286,2.0,0.0,0.29842883348465,69.9001770019531,2.0,0.433012694120407,0.04209228977561,-0.201705977320671,5.14285714285714,198.523590087891,0.433012694120407,26.3,0.0,0.34212663769722,0.144337564706802,1.11669290065765,2.42532134056091,0.0,1.02827954292297,-0.0768248364329338,1.2396694214876,0.0,1.35882472991943,0.0,24.74,1.78999996185303,0.666666666666667,0.70157116651535,0.260661840438843,0.5694,0.0,3.0,1.0,0.923733294010162,0.0,7.74800300598145,1.0,0.349881768226624,0.173800349235535,0.474187105894089,0.998773455619812,0.288675129413605,1.53635847568512,36.0,16.0060234069824,0.131094351410866,0.0489888489246368,1.0,0.100592233240604,0.0,94.1985092163086,117.124580383301,0.0294627826660872,0.62893944978714,3.86969661712646,8.54893779754639,0.0,1.2546010017395
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.354784846305847,11.9989995956421,3.0,0.555555555555556,11.2696714401245,0.0,34.8101959228516,11.6014852523804,0.189088404178619,141.406890869141,0.0,-38.6908493041992,136.065997123718,0.240894138813019,-9.1244068145752,-1.23300004005432,1.0,-0.0702354088425636,1.31037068367004,5.76000022888184,0.0,3.0,0.0811028182506561,5.53086423873901,0.272415608167648,5.0,1.0,0.294388383626938,83.4356307983398,5.0,0.0,0.231247559189796,-0.327206909656525,10.0,250.193649291992,0.0,73.13,1.0,0.173864006996155,0.0,0.948556900024414,0.702015101909637,1.0,0.98827624320984,-0.0771647244691849,5.76,0.0,1.05889523029327,0.0,36.1346,1.46000003814697,5.53086419753086,0.705611646175385,0.150866135954857,-0.6571,0.0,3.0,0.0,0.250920206308365,0.0,7.44613599777222,1.0,0.207470461726189,0.0,0.784273445606232,0.28257417678833,0.891010880470276,4.20333385467529,38.0,16.0169315338135,0.0,0.0498506836593151,0.0,0.0,0.235702261328697,101.231010437012,93.6752548217773,0.0,0.727584421634674,3.28509926795959,13.0433835983276,1.0,0.61237245798111
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%2C1-4H3,16.0,0.25,0.0,,11.9932918548584,0.0,0.037037037037037,52.3180313110352,0.546985328197479,,53.0325355529785,,,0.40824830532074,,302.223992347717,0.557066082954407,,3.75,0.0,-0.210522040724754,17.2723503112793,6.3106575012207,3.0,2.0,-0.232138082385063,2.82333326339722,,3.0,9.0,,,4.0,0.0,,,17.4156378600823,,0.224656850099564,40.46,0.0,0.154548421502113,0.607585906982422,4.58276700973511,5.20828104019165,1.0,,,6.31065759637188,0.0,9.3944845199585,5.0,96.988,3.22000002861023,2.82333333333333,,,3.8845,0.0,19.0,2.0,2.07414174079895,13.1870088577271,11.7661056518555,7.42786931991577,,0.0,,1.33647608757019,7.78535461425781,,138.0,15.9969310760498,0.0768057405948639,,2.0,0.168203353881836,5.75079965591431,,,0.170689880847931,,5.28758859634399,26.6833953857422,0.0,2.55581068992615
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.552041709423065,11.9966878890991,0.0,0.0,0.0,0.0,25.9413108825684,0.0,0.346942931413651,58.7239761352539,0.0,-16.3820686340332,54.0279989242554,0.0965122357010841,-5.90520286560059,0.32600000500679,0.0,-0.0441818237304688,0.0,1.33333337306976,0.0,2.0,0.0,,0.367858350276947,2.0,0.0,0.38664385676384,41.1522445678711,2.0,0.0,0.258601933717728,-0.244167566299438,4.0,163.740005493164,0.0,44.08,0.0,0.153052613139153,0.0,0.0,0.0,0.0,0.174712151288986,-0.0880144611001015,1.33333333333333,0.0,0.0,0.0,16.0295,1.46000003814697,0.0,0.613356113433838,0.0597062893211842,0.5416,0.0,3.0,0.0,0.0,0.0,5.17695713043213,1.0,0.262157827615738,0.0,0.387337535619736,0.111803397536278,0.0,1.98435688018799,12.0,15.9979419708252,0.0,0.0555683076381683,0.0,0.0,0.0,100.150131225586,95.2842254638672,0.0,0.632141649723053,3.88754177093506,5.13445711135864,0.0,0.577350258827209
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,0.0,0.0,0.16666667163372,11.9985628128052,0.0,0.0,90.6973724365234,0.666666686534882,131.619705200195,69.986946105957,0.16666667163372,-300.841583251953,0.0,-99.1886749267578,284.783992767334,0.189304560422897,-16.5314464569092,4.27799987792969,0.0,-3.46944695195361e-18,0.0,3.3950617313385,6.0,0.0,-0.0473261401057243,1.5625,0.0,0.0,0.0,0.891472697257996,16.0233001708984,0.0,0.0,0.125001788139343,-0.671814262866974,10.0833333333333,384.243408203125,0.0370370373129845,0.0,0.0,0.167216703295708,0.222222223877907,4.0044116973877,3.64273452758789,0.0,2.39395490098104e-08,-0.111969038844109,3.39506172839506,6.0,4.97606754302979,0.0,56.502,1.46000003814697,1.5625,0.108527325093746,4.21100443404043e-09,5.607,0.0,6.0,0.0,2.77899146080017,9.1254653930664,11.3837738037109,0.0,0.499997615814209,0.0,0.0817862451076508,0.85042005777359,1.65868926048279,2.84251236915588,60.0,34.9739570617676,0.015625,0.013631041161716,0.0,0.482142865657806,0.829344630241394,342.542510986328,0.0,0.106302507221699,1.0,7.47172689437866,58.2765197753906,0.0,1.15470051765442
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.0,0.0,0.0,0.324440598487854,11.9985628128052,0.0,0.0,14.8069496154785,0.0,69.4618835449219,5.90347480773926,0.180951297283173,-48.4270629882812,0.0,-27.9192733764648,142.971996307373,0.0509229935705662,-7.14490652084351,1.97000002861023,0.0,-0.0152897946536541,5.65685415267944,2.51999998092651,6.0,0.0,-0.00136178592219949,1.79999995231628,0.0,0.0,0.0,0.569320738315582,52.5464630126953,0.0,0.0,0.167725935578346,-0.228830844163895,6.125,349.296936035156,0.0833333358168602,0.0,0.0,0.120973698794842,0.16666667163372,1.30749583244324,0.81649661064148,0.0,1.97357907794071e-09,-0.0585607998073101,2.52,2.0,0.760079681873322,4.0,36.462,1.89999997615814,1.8,0.430679231882095,4.28324070655961e-10,2.9934,0.0,6.0,0.0,0.436435788869858,0.333333343267441,8.44905281066895,0.0,0.443032085895538,0.0,0.173105746507645,0.377964466810226,1.30473780632019,2.56632828712463,36.0,34.9701538085938,0.0277777779847383,0.0286854058504105,0.0,0.0,0.333333343267441,198.861999511719,0.0,0.0629940778017044,1.0,6.00330066680908,23.4255065917969,0.0,0.577350258827209
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.25,11.9978256225586,0.0,0.0,10.0081768035889,0.333333343267441,55.6802139282227,0.0,0.5,-129.865844726562,0.0,-37.1854133605957,100.013996124268,0.3345066010952,-9.29635334014893,1.182000041008,0.0,-0.111502200365067,0.0,2.22222232818604,0.0,0.0,0.111502200365067,3.0,0.263908445835114,0.0,0.0,0.736091554164886,19.9628410339355,0.0,0.0,0.246391490101814,-0.491590589284897,6.0,202.449340820312,0.0,0.0,0.0,0.357081592082977,0.0,0.142857149243355,1.33333337306976,0.0,1.21216148230019e-10,-0.122897647321224,2.22222222222222,4.0,0.0,0.0,11.458,1.24000000953674,3.0,0.263908445835114,5.22452220375058e-11,1.991,0.0,2.0,0.0,0.0539949238300323,1.0,3.66421484947205,0.0,0.338144659996033,0.0,0.176248341798782,0.0714285746216774,0.0,1.53559601306915,22.0,19.0020332336426,0.0,0.0881241708993912,0.0,0.00510204071179032,0.0,202.449340820312,72.5834884643555,0.0,0.736091554164886,2.65272426605225,12.0081768035889,0.0,0.666666686534882
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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%2C1-2H3,12.0,0.0,0.0,0.266177982091904,11.8500003814697,2.0,0.19047619047619,31.3283672332764,0.191638320684433,310.551208496094,28.6641845703125,0.160849094390869,31.101390838623,0.0,-420.479217529297,248.195993423462,0.112795472145081,-34.4900932312012,4.05200004577637,0.0,-0.0354328788816929,21.1690063476562,7.85204076766968,10.0,0.0,-0.00503200432285666,4.25,0.168421223759651,2.0,2.0,0.480653643608093,335.550659179688,2.0,0.0,0.251952439546585,-0.65079402923584,16.3718820861678,668.426879882812,0.16666667163372,40.46,0.0,0.108995750546455,0.262891709804535,3.50291633605957,2.7227041721344,0.0,1.66789269447327,-0.0533818192780018,7.85204081632653,0.0,4.2030177116394,8.0,83.6096,3.22000002861023,4.25,0.519346356391907,0.0732695460319519,4.8286,0.0,16.0,0.0,1.16005635261536,5.00828838348389,11.5337781906128,3.15561699867249,0.257460534572601,0.0,0.703183054924011,0.492514550685883,4.36243915557861,15.2351207733154,98.0,15.9959239959717,0.0555555559694767,0.03434794023633,0.0,0.090175561606884,2.51379179954529,386.351623535156,135.37776184082,0.0526229776442051,0.83157879114151,4.86094284057617,21.5489387512207,0.0,1.18284916877747
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InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,6.0,0.0,0.0,0.347589910030365,11.8500003814697,0.0,0.25,17.7124824523926,0.232307806611061,76.1924057006836,13.4354858398438,0.325604110956192,33.7169380187988,0.0,-59.7861671447754,156.099996566772,0.184992045164108,-9.54517841339111,0.777999997138977,1.0,-0.0959643051028252,4.74510288238525,4.88888883590698,5.0,2.0,-0.0894711911678314,2.77777767181396,0.106065802276134,4.0,0.0,0.458638370037079,89.9349975585938,4.0,0.0,0.277052342891693,-0.359881430864334,10.0833333333333,364.356231689453,0.102062076330185,49.74,0.0,0.255537241697311,0.0589255653321743,1.43712949752808,1.70677959918976,1.0,0.952025532722473,-0.0574569776654243,4.88888888888889,0.0,2.14343500137329,5.0,44.3305,1.89999997615814,2.77777777777778,0.541361629962921,0.125328525900841,1.44,0.0,11.0,0.0,0.417923778295517,1.0,8.73950672149658,0.81649661064148,0.17193503677845,0.0,0.424792170524597,0.228976875543594,1.67180705070496,5.33815479278564,54.0,15.9959211349487,0.0320750139653683,0.0292291045188904,0.0,0.0356269292533398,0.749133408069611,186.935180664062,43.231071472168,0.0160375069826841,0.893934190273285,3.29201984405518,14.2689142227173,1.0,0.594819009304047
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%2C1-2H3,12.0,0.0,0.0,0.281612873077393,11.8500003814697,0.0,0.0588235294117647,24.9971122741699,0.416666656732559,73.8314361572266,16.3323707580566,0.115643985569477,199.265258789062,0.0,-79.2354125976562,196.167995452881,0.0316393189132214,-8.03087139129639,1.18599998950958,0.0,-0.0131299579516053,15.0080585479736,5.10416650772095,8.0,2.0,-0.00530712259933352,2.83111119270325,0.0762097388505936,2.0,0.0,0.299373716115952,172.788177490234,2.0,0.0,0.349742949008942,-0.321285933256149,12.4567474048443,458.761749267578,0.136082768440247,52.04,0.0,0.109306521713734,0.350732952356339,2.87293410301208,3.11453151702881,0.0,0.592006385326385,-0.0325637981295586,5.10416666666667,0.0,3.48781371116638,6.0,70.1768,2.77999997138977,2.83111111111111,0.700626254081726,0.0398733392357826,3.1348,0.0,14.0,0.0,1.2087961435318,5.26933193206787,10.0765161514282,3.78969693183899,0.160469397902489,0.0,0.751907587051392,0.622008442878723,3.39886808395386,11.8726501464844,82.0,14.0040884017944,0.0481125228106976,0.0418046899139881,0.0,0.124002821743488,2.18593811988831,148.671417236328,37.8463745117188,0.0999465584754944,0.923790276050568,5.93190622329712,16.7199764251709,0.0,1.27614235877991
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,11.0,0.0,0.0,,11.9989995956421,0.0,0.117647058823529,25.3171653747559,0.25,,22.1558494567871,,,0.666666686534882,,210.127995491028,0.378622680902481,,2.51799988746643,0.400000005960464,-0.181241571903229,6.12046384811401,5.10416650772095,0.0,2.0,0.265766769647598,3.02972650527954,,4.0,6.0,,,3.0,0.117851130664349,,,12.4567474048443,,0.20412415266037,84.74,0.0,0.277969419956207,0.446958005428314,1.97442638874054,2.56341147422791,0.0,,,5.10416666666667,0.0,3.68636012077332,3.0,58.03,1.89999997615814,3.02972651605232,,,2.7848,0.0,14.0,2.0,0.610212504863739,3.95055055618286,8.9415111541748,3.41278743743896,,0.0340206921100616,,0.457096874713898,3.06155180931091,,82.0,16.0169334411621,0.0466586165130138,,0.0,0.0205692183226347,2.23499155044556,,,0.071328766644001,,3.38606548309326,19.4033718109131,0.0,1.41068363189697
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InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.333333343267441,11.9998188018799,0.0,0.0,0.0,0.0,51.4020462036133,0.0,0.701427280902863,-185.918792724609,0.0,-15.2944927215576,251.722997665405,0.0976382568478584,-5.09816455841064,3.08800005912781,0.0,-0.073228694498539,0.0,1.33333337306976,0.0,0.0,0.0,,0.00313343852758408,0.0,0.0,0.885923504829407,6.61881732940674,0.0,0.0,0.0195721369236708,-0.263603329658508,4.0,240.12043762207,0.0,0.0,1.0,0.243977874517441,0.0,0.0,0.0,0.0,0.628560483455658,-0.0878677815198898,1.33333333333333,3.0,0.0,0.0,30.569,1.24000000953674,0.0,0.114076510071754,0.281174510717392,2.4547,0.0,0.0,0.0,0.0,0.0,11.954273223877,0.0,0.359395980834961,0.0,0.0339430533349514,4.37358903884888,0.0,0.803498089313507,12.0,78.9204025268555,0.0,0.0105100683867931,0.0,0.0,0.0,213.397003173828,0.754767656326294,0.0,0.996866583824158,8.25382423400879,133.774276733398,0.0,0.577350258827209
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,0.25,0.0,0.397013247013092,11.9970207214355,3.0,0.0,5.32836771011353,0.0,39.5512008666992,0.0,0.394151657819748,75.0266876220703,1.0,-26.8683433532715,116.096999168396,0.27516970038414,-8.21819972991943,-0.78600001335144,0.0,-0.162889316678047,0.0,1.5,0.0,3.0,-0.0864193812012672,1.1851851940155,0.158654049038887,3.0,1.0,0.383228957653046,63.6539421081543,3.0,0.125,0.127958714962006,-0.260339170694351,5.14285714285714,270.287078857422,0.25,51.75,0.0,0.267782419919968,0.125,1.5402774810791,1.20710682868958,0.0,0.606747031211853,-0.0796297490596771,1.5,0.0,1.45710682868958,0.0,24.4,1.35000002384186,1.18518518518519,0.616771042346954,0.160072103142738,0.8173,0.0,4.0,1.0,0.403014659881592,0.0,8.31650638580322,0.0,0.335982948541641,0.125156536698341,0.418991476297379,0.365569025278091,0.5,1.91018354892731,34.0,31.9720706939697,0.102189891040325,0.0484242029488087,1.0,0.0,0.0,123.114440917969,50.9684944152832,0.0208594240248203,0.841345965862274,5.98199987411499,15.4511604309082,0.0,1.20710682868958
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%29,6.0,0.0,1.0,0.241906017065048,11.8500003814697,0.0,0.153846153846154,17.7670211791992,0.16666667163372,88.2889404296875,11.6604595184326,0.191587507724762,2.98331046104431,0.0,-130.570266723633,172.094995498657,0.318831235170364,-21.1053848266602,0.888000011444092,0.0,-0.13157656788826,9.3907413482666,5.02422142028809,7.0,2.0,0.0268169119954109,3.70370364189148,0.5853431224823,3.0,0.0,0.496462821960449,89.5470199584961,4.0,0.0,0.331361144781113,-0.734217405319214,11.0769230769231,174.863311767578,0.0680413842201233,80.59,0.0,0.283392518758774,0.184195280075073,1.4178307056427,1.8026887178421,0.0,0.203523576259613,-0.118678942322731,5.0242214532872,0.0,1.80753147602081,3.0,44.4991,2.00999999046326,3.7037037037037,0.503537178039551,0.0207265019416809,-0.1391,0.0,13.0,0.0,0.391465961933136,2.10257887840271,8.88825702667236,0.0,0.204125300049782,0.0,0.744679689407349,0.27802911400795,2.07856464385986,7.61155605316162,60.0,15.9979238510132,0.0240562614053488,0.0715005472302437,0.0,0.0166666675359011,1.142218708992,209.361358642578,246.842712402344,0.0354054644703865,0.4146568775177,3.89729380607605,16.0978755950928,0.0,1.08377695083618
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,6.0,0.288675129413605,0.0,0.241771131753922,11.9989995956421,0.0,0.0909090909090909,20.670093536377,0.436886727809906,52.6253433227539,15.1608924865723,0.256616741418839,40.488452911377,0.0,-48.9237937927246,162.148998260498,0.169199109077454,-7.72793197631836,-0.377999991178513,0.0,-0.0841917917132378,4.29827976226807,3.1640625,5.0,3.0,0.00722408667206764,2.21453285217285,0.268480032682419,3.0,0.0,0.441371858119965,66.60595703125,3.0,0.0,0.158806651830673,-0.41032674908638,9.09090909090909,252.593017578125,0.0833333358168602,68.54,0.0,0.322031021118164,0.125,2.00207042694092,2.20162796974182,0.0,0.570628762245178,-0.0648146197199821,3.1640625,0.0,3.56146049499512,4.0,42.5964,1.78999996185303,2.21453287197232,0.558628141880035,0.0819332599639893,1.7232,0.0,10.0,0.0,1.03398418426514,1.0,11.1936283111572,1.41421353816986,0.37299120426178,0.0,0.519335448741913,0.629570722579956,1.44946920871735,3.79620885848999,54.0,31.9748306274414,0.0277777779847383,0.0388854183256626,0.0,0.15211795270443,0.643283069133759,152.405197143555,92.7058486938477,0.0518641658127308,0.731519997119904,6.84830188751221,19.036678314209,0.0,1.71957874298096
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,12.0,0.0,0.0,0.30444672703743,11.8500003814697,0.0,0.1875,19.6612949371338,0.0,106.867317199707,14.1627397537231,0.157541796565056,-6.57617139816284,0.0,-90.8352813720703,188.144995689392,0.073395237326622,-7.56691741943359,1.54799997806549,0.0,-0.00834529846906662,10.1704950332642,5.91499996185303,12.0,1.0,-0.00537424627691507,3.5,0.0192483607679605,3.0,0.0,0.507162988185883,103.848602294922,2.0,0.0,0.368084758520126,-0.431079357862473,11.484375,450.202301025391,0.185395404696465,41.46,0.0,0.107915632426739,0.19001992046833,2.03517818450928,1.30585181713104,0.0,0.00014905072748661,-0.0359105169773102,5.915,0.0,1.79898548126221,9.0,61.6217,2.45000004768372,3.5,0.492837011814117,1.1898117918463e-05,3.8281,0.0,15.0,0.0,0.392278760671616,0.965489387512207,9.02811431884766,0.0,0.175875082612038,0.0,0.418902546167374,0.241202265024185,3.02161502838135,10.3238716125488,72.0,15.9949188232422,0.0598527938127518,0.0324571207165718,0.0,0.0,1.68752896785736,232.807098388672,8.83572959899902,0.0423489958047867,0.980751633644104,3.40496802330017,16.4944458007812,1.0,0.61237245798111
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%29,5.0,0.0,0.0,0.236307725310326,11.9989995956421,1.0,0.214285714285714,24.1250953674316,0.298720806837082,42.6346969604492,23.8999347686768,0.14925642311573,188.35595703125,0.0,-62.6047134399414,186.109996795654,0.391011476516724,-9.01694774627686,0.00999999977648258,2.49804949760437,-0.272973328828812,1.31037068367004,5.18559551239014,0.0,5.0,-0.01543696410954,2.53439998626709,0.187935069203377,6.0,1.0,0.265141367912292,118.165168762207,7.0,0.096225045621395,0.132925391197205,-0.389333128929138,12.0714285714286,325.636871337891,0.207336157560349,83.08,2.0,0.174828320741653,0.332864671945572,2.34876751899719,2.49289393424988,2.0,1.67461180686951,-0.0560755953192711,5.18559556786704,0.0,4.02668571472168,0.0,52.4958,1.46000003814697,2.5344,0.734858632087708,0.213669911026955,0.4721,0.333333343267441,3.0,1.0,1.07209658622742,2.38110160827637,10.0260066986084,3.22147059440613,0.275762915611267,0.0527046285569668,1.0790650844574,0.504850447177887,2.33338594436646,4.00150775909424,66.0,16.0168743133545,0.102627165615559,0.045834481716156,0.0,0.11761175096035,1.23774707317352,106.321311950684,75.3616943359375,0.119389027357101,0.812064945697784,3.43913173675537,17.3488788604736,2.0,0.95430064201355
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.5,11.9989070892334,2.0,0.333333333333333,44.2580909729004,0.0,50.5879287719727,0.0,0.168603703379631,-7.54692363739014,0.0,-14.3487567901611,183.829998016357,0.0663592517375946,-7.17437839508057,2.41599988937378,0.0,-0.0165898129343987,0.0,3.0,0.0,0.0,0.0165898129343987,4.0,0.0,0.0,0.0,0.512004733085632,48.2157020568848,0.0,0.0,0.157914578914642,-0.145225003361702,4.0,314.330444335938,0.0,0.0,0.0,0.0982715487480164,0.0,1.92857146263123,0.0,0.0,0.400551557540894,-0.072612501680851,3.0,2.0,0.0,0.0,27.588,1.46000003814697,4.0,0.487995237112045,0.153470501303673,1.7762,0.0,0.0,0.0,0.0,0.0,8.54524803161621,0.0,0.30264338850975,0.0,0.138414934277534,0.0,0.0,1.41951978206635,10.0,78.91943359375,0.0,0.0230293441563845,0.0,0.0,0.0,160.938690185547,0.0,0.0,1.0,6.54528713226318,90.5161819458008,0.0,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.336679548025131,11.9986352920532,2.0,0.4,23.3289813995361,0.0,50.9726676940918,8.71275329589844,0.192337721586227,-85.3328552246094,0.0,-25.9300098419189,142.391996383667,0.149364098906517,-8.64684391021729,2.37899994850159,0.0,-0.0248940158635378,2.0,3.20000004768372,0.0,0.0,-3.46944695195361e-18,3.0,0.0,0.0,1.0,0.65267425775528,27.1255054473877,0.0,0.0,0.140863060951233,-0.332018136978149,6.0,279.460510253906,0.0,0.0,1.0,0.114917285740376,0.0,1.70443499088287,0.577350258827209,0.0,0.718979716300964,-0.110717616975307,3.2,3.0,0.288675129413605,0.0,31.081,1.46000003814697,3.0,0.34732574224472,0.208796977996826,2.0714,0.0,0.0,0.0,0.742307484149933,0.0,9.03900241851807,0.0,0.270052284002304,0.0,0.17668604850769,0.327326834201813,0.0,1.79455101490021,20.0,34.9710578918457,0.0,0.0187640897929668,0.0,0.0,0.0,182.396682739258,0.0,0.0,1.0,5.65861177444458,29.1382598876953,0.0,0.288675129413605
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,6.0,0.0,0.0,0.386612564325333,11.9967565536499,2.0,0.25,11.7707452774048,0.0,69.9944229125977,7.66418409347534,0.109954178333282,121.354217529297,0.0,-66.9856185913086,140.096996307373,0.332309752702713,-10.4463882446289,0.903999984264374,0.0,-0.144942864775658,5.79553556442261,3.59999990463257,6.0,1.0,0.081031359732151,2.5,0.110685914754868,2.0,1.0,0.362008452415466,123.355827331543,2.0,0.0,0.362386077642441,-0.346447020769119,7.63888888888889,391.045715332031,0.185395404696465,21.76,1.0,0.10557546466589,0.19001992046833,1.41479992866516,0.577350258827209,0.0,0.354832738637924,-0.0540283173322678,3.6,0.0,0.676977038383484,5.0,41.677,2.23000001907349,1.97530864197531,0.637991547584534,0.0364718064665794,1.4642,0.0,7.0,1.0,0.174792468547821,0.333333343267441,7.82463312149048,0.0,0.147013425827026,0.0,0.61056661605835,0.185892507433891,1.68728744983673,7.94384002685547,54.0,15.9977855682373,0.0561312772333622,0.0416921898722649,2.0,0.0,0.877930760383606,159.180938720703,48.6703796386719,0.0408723466098309,0.88931405544281,4.68258380889893,12.5489377975464,0.0,0.40824830532074
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%29,6.0,0.0,0.0,0.344647526741028,11.9984836578369,2.0,0.181818181818182,16.5023097991943,0.0,69.8618469238281,17.113899230957,0.219496220350266,124.416862487793,0.0,-69.8497467041016,160.156998634338,0.214425042271614,-14.3778381347656,0.88400000333786,0.0,-0.158298835158348,4.24583578109741,4.13265323638916,2.0,2.0,-0.0777667835354805,2.84444451332092,0.216127142310143,4.0,2.0,0.358984440565109,124.747833251953,4.0,0.0,0.321448922157288,-0.358922243118286,9.09090909090909,345.802276611328,0.0680413842201233,84.81,0.0,0.224180117249489,0.184195280075073,1.46000862121582,1.04670643806458,0.0,0.438045114278793,-0.0738803893327713,4.13265306122449,0.0,2.01430463790894,1.0,44.9438,1.78999996185303,2.84444444444444,0.641015529632568,0.0472290441393852,1.4234,0.0,7.0,1.0,0.347735911607742,1.5,9.25635623931885,0.711378633975983,0.190839037299156,0.0,0.640904545783997,0.283186197280884,1.56730246543884,7.06684923171997,50.0,31.972677230835,0.0144337564706802,0.0486375279724598,0.0,0.0,1.09929239749908,158.364501953125,95.3435974121094,0.0360260978341103,0.783872842788696,5.03663396835327,18.6221981048584,0.0,0.78147441148758
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,0.0,0.0,0.402958989143372,11.9934787750244,0.0,0.1,13.5500202178955,0.117851130664349,29.3526477813721,7.83064794540405,0.144185394048691,215.710586547852,0.0,-25.2803325653076,126.093997001648,0.1712396889925,-4.58465147018433,0.955999970436096,0.0,-0.0904800891876221,5.85380077362061,3.40828394889832,5.0,1.0,0.0512384288012981,1.99111115932465,0.0867269858717918,2.0,0.0,0.210896834731102,109.827476501465,2.0,0.0,0.27151358127594,-0.181637525558472,8.1,340.713409423828,0.0680413842201233,35.25,0.0,0.0929321274161339,0.184195280075073,1.3852037191391,1.40924251079559,0.0,0.170238509774208,-0.0329404175281525,3.40828402366864,0.0,1.94750583171844,3.0,42.1434,2.11999988555908,1.99111111111111,0.789103150367737,0.0205920934677124,1.5858,0.0,8.0,0.0,0.464345902204514,1.65096366405487,8.20251178741455,2.24957680702209,0.284056484699249,0.0,0.679624915122986,0.308925569057465,1.39430165290833,5.74859428405762,46.0,15.9949169158936,0.0240562614053488,0.0472224876284599,1.0,0.0196418557316065,0.830066502094269,78.6789703369141,32.3551063537598,0.0477660782635212,0.91327303647995,4.83613586425781,11.1344566345215,0.0,0.6910440325737
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,0.0,0.0,0.293269574642181,11.9989995956421,2.0,0.545454545454545,16.4330615997314,0.117851130664349,63.2508430480957,17.6776180267334,0.206829950213432,30.8389530181885,0.0,-59.4654502868652,166.0759973526,0.153768226504326,-8.825927734375,1.25399994850159,2.37841415405273,-0.0882842466235161,0.81649661064148,6.50887584686279,0.0,3.0,-0.135909050703049,5.32544374465942,0.0702561810612679,7.0,1.0,0.458485543727875,74.7051773071289,5.0,0.0,0.19732429087162,-0.431046426296234,12.0,345.329467773438,0.0,114.37,0.0,0.237175405025482,0.0,0.989272713661194,1.2741539478302,1.0,0.78548151254654,-0.0639763846993446,6.50887573964497,0.0,1.91036438941956,0.0,42.8164,1.01999998092651,5.32544378698225,0.541514456272125,0.108383268117905,0.6191,0.333333343267441,9.0,0.0,0.257740557193756,0.0,7.97563409805298,0.25,0.295184344053268,0.0,0.509106278419495,0.163880184292793,1.03780853748322,4.32249927520752,48.0,16.0169334411621,0.0,0.0344476774334908,0.0,0.0176776703447104,0.396574229001999,170.292678833008,26.0948543548584,0.0,0.929743826389313,3.21959161758423,16.123348236084,1.0,0.810617208480835
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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%29,12.0,0.0,0.0,0.168481737375259,11.8900003433228,4.0,0.24,47.460319519043,0.232307806611061,173.258087158203,48.7376441955566,0.0937473028898239,156.851150512695,0.0,-405.000427246094,347.721994400024,0.514551281929016,-35.7948303222656,0.679000020027161,0.0,-0.298069924116135,11.4985065460205,10.222222328186,4.0,6.0,-0.0740996673703194,6.68244552612305,0.219719916582108,6.0,1.0,0.383344411849976,278.706451416016,6.0,0.0,0.272352665662766,-0.89608895778656,20.3136,524.569091796875,0.136082768440247,119.16,2.0,0.145626917481422,0.348461717367172,4.89977693557739,3.09129285812378,0.0,2.40550589561462,-0.0791983157396317,10.2222222222222,1.0,4.48162126541138,3.0,97.4773,2.33999991416931,6.68244575936884,0.616655588150024,0.134882971644402,2.9532,0.0,9.0,1.0,1.62367284297943,6.06963872909546,11.7244691848755,3.82938742637634,0.168646797537804,0.0,1.44146680831909,0.89188665151596,4.55765247344971,12.4208650588989,116.0,34.9688529968262,0.0535190440714359,0.0402016267180443,0.0,0.104443646967411,2.96308016777039,257.715972900391,147.713973999023,0.141539007425308,0.780280113220215,3.98049855232239,40.8293952941895,2.0,1.58041763305664
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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%2C1H3,11.0,0.0,0.0,0.182227268815041,11.8999996185303,2.0,0.037037037037037,50.6418380737305,0.563091933727264,176.977005004883,53.1858177185059,0.145022705197334,370.789733886719,1.44741547107697,-338.495727539062,300.180992126465,0.814444422721863,-46.3641700744629,0.456000000238419,0.0,-0.39625871181488,16.7302055358887,5.5,6.0,3.0,-0.382040768861771,2.08284020423889,0.232668340206146,5.0,2.0,0.270707666873932,476.779907226562,6.0,0.29264360666275,0.153898119926453,-0.517769992351532,15.2702331961591,620.427856445312,0.661460280418396,74.97,4.0,0.277479946613312,1.16455733776093,5.1489052772522,4.77183055877686,0.0,1.81240737438202,-0.0709195882081985,5.5,0.0,9.372727394104,1.0,79.0695,2.67000007629395,2.08284023668639,0.729292333126068,0.115636572241783,2.2765,0.0,11.0,3.0,2.01895928382874,21.3672943115234,11.0983476638794,2.4911732673645,0.345832616090775,0.162714943289757,1.3948837518692,0.797630667686462,7.65975141525269,8.44055843353271,138.0,15.9999399185181,0.263788491487503,0.0400000289082527,4.0,0.200447961688042,6.33019351959229,218.881317138672,188.124526977539,0.357752442359924,0.767331659793854,4.87101793289185,27.6468143463135,0.0,1.71298611164093
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InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,12.0,0.0,0.0,0.239429712295532,11.9988374710083,0.0,0.0833333333333333,537.89453125,1.20315861701965,417.690124511719,493.314270019531,0.100675337016582,-532.602722167969,0.0,-527.82470703125,959.17098903656,0.318356186151505,-40.4288864135742,9.27099990844727,0.0,-0.0405459180474281,0.0,7.08692455291748,12.0,0.0,-0.0133869862183928,3.2544379234314,0.00269963592290878,1.0,0.0,0.888367235660553,52.4872055053711,1.0,0.0,0.304758071899414,-1.12260770797729,19.3263888888889,683.843688964844,0.0740740746259689,9.23,0.0,0.155495092272758,0.422748655080795,14.5842199325562,6.86149024963379,0.0,1.47851359844208,-0.0859864577651024,7.08692476260044,10.0,9.97192478179932,0.0,129.958,1.57000005245209,3.25443786982249,0.111632786691189,0.115556113421917,11.1039,0.0,13.0,0.0,11.1241140365601,22.3797340393066,14.6164236068726,0.0,0.144766464829445,0.0,0.141067579388618,2.55701327323914,4.59918737411499,9.4640007019043,122.0,78.927360534668,0.03125,0.0114755108952522,1.0,2.12901735305786,3.18065547943115,609.148742675781,1.85112619400024,0.319626659154892,0.997300386428833,9.58401584625244,456.355377197266,0.0,2.19666647911072
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InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,0.0,0.0,0.243063971400261,11.9989995956421,2.0,0.625,9.32892513275146,0.0,62.6319580078125,7.99655437469482,0.0909933969378471,76.9028549194336,0.0,-40.0465393066406,116.078997612,0.0672189965844154,-6.7794189453125,0.9549999833107,1.0,-0.0429956614971161,0.0,6.125,2.0,1.0,-0.0338809154927731,4.5,0.0,3.0,0.0,0.402521461248398,92.9670944213867,3.0,0.0,0.300186216831207,-0.257370054721832,9.0,394.46044921875,0.0,32.67,0.0,0.174141317605972,0.0,0.795167148113251,0.492799282073975,1.0,0.632895112037659,-0.0435697957873344,6.125,0.0,0.679412364959717,0.0,37.762,1.78999996185303,4.5,0.59747850894928,0.0901511237025261,1.3418,0.0,3.0,0.0,0.156294882297516,0.0,7.69400882720947,0.0,0.176267236471176,0.0,0.382024556398392,0.100000001490116,0.696923434734344,5.15002155303955,32.0,16.0168170928955,0.0,0.030296616256237,0.0,0.0,0.144337564706802,158.778793334961,0.0,0.0,1.0,3.34783816337585,10.4944448471069,1.0,0.20412415266037
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,0.0,0.0,0.541738331317902,11.9989995956421,1.0,0.428571428571429,7.55002069473267,0.0,31.3403701782227,6.38383531570435,0.290908664464951,153.867309570312,0.0,-22.6419658660889,108.055997848511,0.148202463984489,-5.14867210388184,-0.523999989032745,1.0,-0.0514361634850502,1.0,3.9375,0.0,2.0,0.0180034972727299,5.0,0.138378903269768,4.0,1.0,0.272955775260925,83.4781188964844,4.0,0.0,0.166647776961327,-0.197197914123535,8.0,291.959228515625,0.0,52.9,1.0,0.173602670431137,0.0,0.667832374572754,0.6910440325737,1.0,0.845628023147583,-0.0448418408632278,3.9375,0.0,0.902368903160095,0.0,30.1058,1.46000003814697,5.0,0.727044224739075,0.170285448431969,-0.0196,0.0,3.0,0.0,0.221034348011017,0.0,6.88876247406006,1.15470051765442,0.274184167385101,0.0,0.525255799293518,0.323995530605316,0.333333343267441,2.75873279571533,30.0,16.0168704986572,0.0,0.0404242090880871,0.0,0.0,0.0,92.4907302856445,46.8895225524902,0.0,0.861621081829071,3.09585380554199,10.2689142227173,1.0,0.696923434734344
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,0.0,0.0,0.353954076766968,11.9887866973877,2.0,0.1,15.40456199646,0.117851130664349,50.9704170227051,10.4862394332886,0.35262069106102,27.7367534637451,0.0,-50.0891380310059,138.061997413635,0.327274858951569,-11.3774337768555,-0.819000005722046,1.41421353816986,-0.223497062921524,2.14913988113403,3.40828394889832,0.0,4.0,-0.232845887541771,1.99111115932465,0.336318820714951,6.0,1.0,0.458409577608109,60.2192687988281,6.0,0.0,0.225830540060997,-0.450483649969101,8.1,221.305267333984,0.0680413842201233,82.33,0.0,0.413053452968597,0.184195280075073,1.09128057956696,1.40924251079559,1.0,0.279268801212311,-0.102324545383453,3.40828402366864,0.0,1.94750583171844,0.0,27.5492,1.24000000953674,1.99111111111111,0.541590452194214,0.0553091652691364,-0.1765,0.0,8.0,1.0,0.292250484228134,0.5,7.13620710372925,0.0,0.310250103473663,0.0,0.532226324081421,0.182246178388596,1.39430165290833,3.20343828201294,46.0,16.0061435699463,0.025000000372529,0.0423211492598057,0.0,0.0129099441692233,0.830066502094269,152.857208251953,112.145904541016,0.032566886395216,0.663681149482727,3.23154306411743,13.4033708572388,2.0,0.6910440325737
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%29,6.0,0.0,0.0,0.259276390075684,11.8500003814697,0.0,0.230769230769231,20.730676651001,0.235702261328697,94.9239501953125,13.1144771575928,0.276717275381088,78.661735534668,0.0,-95.5456085205078,187.564995765686,0.261200189590454,-10.6829595565796,0.754000008106232,0.5,-0.227284252643585,6.29469060897827,5.02422142028809,6.0,3.0,-0.0961920469999313,3.70370364189148,0.0982127338647842,3.0,0.0,0.417513847351074,132.431259155273,3.0,0.0,0.355572611093521,-0.420248180627823,11.0769230769231,429.988220214844,0.0833333358168602,32.34,0.0,0.278573483228683,0.142258897423744,1.75364923477173,1.99129748344421,1.0,0.460446149110794,-0.0469879694283009,5.0242214532872,1.0,1.60202610492706,4.0,54.1577,2.00999999046326,3.7037037037037,0.582486152648926,0.0412738174200058,2.4335,0.0,10.0,0.0,0.673308968544006,0.965489387512207,8.87401103973389,1.56827390193939,0.151296019554138,0.0,0.586300909519196,0.541565895080566,2.03083920478821,9.00760173797607,60.0,34.9688529968262,0.0277777779847383,0.0343231186270714,0.0,0.0456435456871986,1.00364136695862,199.078033447266,46.8295783996582,0.0453859269618988,0.901787281036377,4.76735353469849,22.2071990966797,0.0,1.0618349313736
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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%2C1-2H3,12.0,0.0,0.0,0.185992956161499,11.9961776733398,0.0,0.217391304347826,37.7642250061035,0.25,137.304077148438,35.9856605529785,0.181154012680054,151.608459472656,0.565685451030731,-255.75129699707,284.18599319458,0.773589551448822,-26.2203998565674,5.04400014877319,0.0,-0.5117227435112,16.784143447876,9.33333301544189,10.0,4.0,0.190553590655327,4.75,0.371594309806824,6.0,0.0,0.374763637781143,229.071060180664,6.0,0.0,0.306942492723465,-0.698058545589447,18.3402646502836,380.367248535156,0.136082768440247,77.32,0.0,0.338548570871353,0.271017521619797,3.02496814727783,2.83955383300781,0.0,0.70195335149765,-0.0715670809149742,9.33333333333333,0.0,4.52105855941772,6.0,80.545,2.55999994277954,4.75,0.625236332416534,0.0437812097370625,3.3054,0.0,20.0,0.0,0.935856699943542,5.26933193206787,10.0957374572754,2.7623987197876,0.213628813624382,0.0,1.16460490226746,0.413617253303528,4.89532232284546,11.9061012268066,106.0,15.9992961883545,0.0481125228106976,0.0668963193893433,2.0,0.0582068078219891,3.27899479866028,226.840423583984,224.922058105469,0.0652146935462952,0.628405690193176,3.39343595504761,25.8178520202637,2.0,1.0
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