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

SMILES,WPSA-3,RHSA,apol,FPSA-1,FNSA-1,PPSA-1,PNSA-1,FNSA-2,FPSA-2,DPSA-1,FNSA-3,FPSA-3,PNSA-3,PPSA-3,DPSA-3,RNCG,bpol,TPSA,RPSA,RNCS,RPCG,THSA,RPCS
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InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,9.19561290740967,0.872114062309265,38.3447570800781,0.32116574048996,0.67883425951004,188.936889648438,399.347808837891,-0.766506493091583,0.362644672393799,-210.410919189453,-0.0856339484453201,0.0265708584338427,-50.377140045166,15.6312294006348,66.0083694458008,0.19281043112278,14.7152423858643,75.2333526611328,0.127885967493057,5.97972297668457,0.184768676757812,513.051330566406,2.40855479240417
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InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,20.7617111206055,0.886926591396332,34.9871368408203,0.467585861682892,0.532414138317108,347.30224609375,395.453857421875,-0.749995470046997,0.658673882484436,-48.1515998840332,-0.0659401565790176,0.0376331619918346,-48.9774551391602,27.9522609710693,76.9297180175781,0.200257673859596,16.4908638000488,83.9859466552734,0.113073386251926,2.00749516487122,0.250377357006073,658.770141601562,1.13386034965515
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InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,15.0061950683594,0.874910652637482,54.4178237915039,0.606477916240692,0.39352211356163,491.216613769531,318.733123779297,-0.705176413059235,1.08678495883942,172.483489990234,-0.0454215109348297,0.0228746496140957,-36.7891426086426,18.5273170471191,55.3164596557617,0.166620895266533,34.1001739501953,101.316101074219,0.12508936226368,0.170826256275177,0.148996785283089,708.633666992188,0.477946281433105
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,14.4148969650269,0.888138175010681,46.0374450683594,0.715573728084564,0.284426242113113,495.029876708984,196.764465332031,-0.47173810005188,1.1868222951889,298.265411376953,-0.038994736969471,0.030120175331831,-26.97633934021,20.8369674682617,47.813304901123,0.18797579407692,29.7985534667969,77.385383605957,0.11186183989048,3.16917562484741,0.177267998456955,614.408935546875,0.735878825187683
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.83593153953552,1.0,23.841516494751,0.743597209453583,0.256402790546417,263.672698974609,90.9180526733398,-0.124350547790527,0.360630720853806,172.754638671875,-0.0155078442767262,0.0305081643164158,-5.49893808364868,10.8179121017456,16.3168506622314,0.127306953072548,13.118483543396,0.0,0.0,1.74958717823029,0.127917096018791,354.590759277344,1.72617089748383
InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,21.4269275665283,0.90601396560669,51.893482208252,0.666203916072845,0.333796083927155,540.878173828125,271.002624511719,-0.626928746700287,1.25125014781952,269.875549316406,-0.043093603104353,0.032506886869669,-34.9868698120117,26.391716003418,61.3785858154297,0.171221300959587,33.0725173950195,76.3054504394531,0.0939860269427299,1.40434217453003,0.128920406103134,735.575317382812,0.291914850473404
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InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,16.805061340332,0.957172989845276,57.6602401733398,0.655161738395691,0.344838291406631,496.408447265625,261.279998779297,-0.560339868068695,1.06459522247314,235.128463745117,-0.0359577760100365,0.0292724315077066,-27.2447910308838,22.1793823242188,49.4241714477539,0.164218008518219,32.0377616882324,32.4495506286621,0.0428270362317562,1.590092420578,0.201191753149033,725.238891601562,1.66405594348907
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,10.0652713775635,0.945466816425323,46.626651763916,0.724760353565216,0.275239616632462,419.283233642578,159.229675292969,-0.378339350223541,0.99624240398407,260.053558349609,-0.0260550379753113,0.0300745666027069,-15.0731754302979,17.3985252380371,32.4717025756836,0.242067709565163,27.8113460540771,31.5481510162354,0.0545331835746765,0.372265934944153,0.168674886226654,546.964782714844,0.0954827591776848
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,17.8986377716064,0.872186481952667,58.1174468994141,0.686248183250427,0.313751816749573,461.206390380859,210.862991333008,-0.636679828166962,1.3925666809082,250.343383789062,-0.057621244341135,0.0396270528435707,-38.7254753112793,26.6321277618408,65.3576049804688,0.186276659369469,33.1565551757812,85.8995666503906,0.127813547849655,4.50920534133911,0.111945398151875,586.169799804688,0.211231902241707
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InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,5.53360557556152,0.836015045642853,29.0055503845215,0.408899962902069,0.591100037097931,192.783157348633,278.684631347656,-0.867031872272491,0.599778831005096,-85.9014739990234,-0.0849924013018608,0.024894542992115,-40.0711822509766,11.7369756698608,51.8081550598145,0.195450514554977,25.2584495544434,77.3136215209961,0.163984954357147,4.18578910827637,0.310289740562439,394.154174804688,1.01420485973358
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,18.8150501251221,0.845216035842896,59.1452751159668,0.342158228158951,0.657841801643372,338.054473876953,649.951843261719,-1.35353791713715,0.704005300998688,-311.897338867188,-0.0643406510353088,0.0192746259272099,-63.5689659118652,19.0434513092041,82.612419128418,0.149161353707314,27.170726776123,152.927505493164,0.154783949255943,1.97954297065735,0.129923895001411,835.078796386719,0.539342939853668
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,14.7214946746826,0.795495569705963,41.6143074035645,0.532118201255798,0.467881768941879,337.707244873047,296.939758300781,-0.845189988613129,0.9612278342247,40.7674674987793,-0.0730293318629265,0.0365500040352345,-46.3478469848633,23.1963520050049,69.5441970825195,0.185599327087402,22.2476902008057,129.788131713867,0.204504430294037,4.96323299407959,0.163991138339043,504.85888671875,1.23259472846985
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,20.3259754180908,0.953055024147034,46.2586517333984,0.781496345996857,0.218503639101982,642.669738769531,179.688201904297,-0.334121316671371,1.19501256942749,462.981536865234,-0.0174515694379807,0.0300558898597956,-14.3514375686646,24.7166996002197,39.0681381225586,0.201694160699844,37.6853485107422,38.6055908203125,0.0469449982047081,1.55088555812836,0.195726349949837,783.752380371094,1.32262086868286
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,6.4717698097229,0.983171224594116,37.8338966369629,0.636578559875488,0.363421440124512,315.637908935547,180.197052001953,-0.294584482908249,0.51600193977356,135.440856933594,-0.0222394242882729,0.0263238102197647,-11.0270843505859,13.0522661209106,24.0793495178223,0.420945674180984,24.6541042327881,8.34430694580078,0.0168287996202707,3.51250004768372,0.125902980566025,487.490661621094,0.110972538590431
InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,35.3923072814941,,,,,,,,,,,,,,19.7276916503906,,,,,,
InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,15.3811006546021,0.763740956783295,55.7060317993164,0.703656077384949,0.296343892812729,459.878662109375,193.677322387695,-0.621438980102539,1.47558069229126,266.201354980469,-0.0564371533691883,0.0360098890960217,-36.8848419189453,23.5344791412354,60.419319152832,0.157860830426216,35.2959671020508,154.408538818359,0.236259073019028,3.35828590393066,0.129117384552956,499.1474609375,0.389814496040344
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InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,6.44643831253052,0.713738799095154,28.0075168609619,0.652653872966766,0.347346156835556,268.844055175781,143.080352783203,-0.41065838932991,0.771615862846375,125.763694763184,-0.0748775079846382,0.0379913561046124,-30.8438720703125,15.6495666503906,46.4934387207031,0.304835230112076,15.9924840927124,117.917961120605,0.286261171102524,10.6433486938477,0.248006895184517,294.006439208984,0.327578246593475
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InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,5.7668662071228,0.952442169189453,37.7830657958984,0.731983482837677,0.268016517162323,378.602478027344,138.625686645508,-0.255152612924576,0.696850717067719,239.976791381836,-0.0262015517801046,0.0215563662350178,-13.5521812438965,11.1495590209961,24.7017402648926,0.326492071151733,31.1249332427979,24.5982608795166,0.0475578531622887,3.1706600189209,0.316086024045944,492.629913330078,0.0696505904197693
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InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,20.13623046875,0.774013519287109,38.2685508728027,0.344717353582382,0.655282616615295,235.388153076172,447.455749511719,-1.27512359619141,0.670790314674377,-212.067596435547,-0.0969970896840096,0.0431852340698242,-66.2338714599609,29.4887752532959,95.7226486206055,0.168365985155106,15.8114490509033,154.313491821289,0.225986480712891,4.39210271835327,0.214147239923477,528.530395507812,0.0
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%29,3.0843780040741,1.0,20.5987224578857,0.721471071243286,0.278528928756714,268.850830078125,103.791725158691,-0.13309308886528,0.34474989771843,165.059097290039,-0.031094329431653,0.0222117472440004,-11.5870695114136,8.27704238891602,19.8641128540039,0.265893131494522,13.2812767028809,0.0,0.0,10.6012678146362,0.208365708589554,372.642547607422,0.471803069114685
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.44454622268677,1.0,16.0739650726318,0.488161414861679,0.511838614940643,137.505554199219,144.174957275391,-0.198028191924095,0.188867583870888,-6.66940498352051,-0.0465525686740875,0.0308095030486584,-13.1129503250122,8.67843627929688,21.7913875579834,0.337058454751968,5.88603496551514,0.0,0.0,23.8549060821533,0.187653392553329,281.680511474609,0.920625567436218
InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,14.1666631698608,0.78203946352005,71.3177185058594,0.78953105211258,0.210468962788582,493.503784179688,131.555603027344,-0.390999883413315,1.46675562858582,361.948181152344,-0.0518992058932781,0.0362597666680813,-32.4400863647461,22.6645069122314,55.1045951843262,0.211255982518196,44.686279296875,136.23828125,0.21796053647995,7.08723735809326,0.13934063911438,488.821105957031,0.705514132976532
InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,29.5394821166992,0.906212508678436,56.7974472045898,0.670065641403198,0.329934388399124,577.125671386719,284.171569824219,-0.723609387874603,1.46958243846893,292.9541015625,-0.0427680872380733,0.0398195907473564,-36.8360366821289,34.296501159668,71.1325378417969,0.162616550922394,33.1565551757812,80.7789306640625,0.093787521123886,0.745612740516663,0.167861729860306,780.518310546875,0.786574721336365
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.38632202148438,0.780909657478333,25.7523441314697,0.438783258199692,0.561216711997986,167.55143737793,214.303237915039,-0.885941982269287,0.692667365074158,-46.7517929077148,-0.0995505079627037,0.0300818309187889,-38.0138282775879,11.4868879318237,49.5007171630859,0.237977474927902,22.27565574646,83.660659790039,0.219090312719345,4.94067239761353,0.221727967262268,298.194030761719,0.293150901794434
InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,13.9411869049072,0.777282297611237,44.7818603515625,0.71386045217514,0.28613954782486,389.584899902344,156.158889770508,-0.632234215736389,1.5772967338562,233.426025390625,-0.0571143738925457,0.0468082204461098,-31.1698150634766,25.545295715332,56.7151107788086,0.151823908090591,29.0601406097412,121.546813964844,0.222717717289925,3.62332153320312,0.127113193273544,424.196990966797,0.455719351768494
InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,7.38698720932007,1.0,40.1473083496094,0.357960045337677,0.642039954662323,236.603393554688,424.373687744141,-1.01958870887756,0.568456888198853,-187.770294189453,-0.081895463168621,0.0169080905616283,-54.1310272216797,11.1758594512939,65.306884765625,0.169446989893913,22.7326908111572,0.0,0.0,0.0,0.262456744909286,660.97705078125,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.7522611618042,0.960006713867188,25.6083087921143,0.597522974014282,0.402477025985718,263.141723632812,177.245910644531,-0.25809508562088,0.383171528577805,85.8958206176758,-0.0287505425512791,0.0296598095446825,-12.6613836288452,13.0618133544922,25.7231979370117,0.471282511949539,13.5516910552979,17.6125545501709,0.0399932973086834,8.30048847198486,0.19353649020195,422.775085449219,4.09304094314575
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InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,13.886474609375,0.858360469341278,45.2835159301758,0.533083081245422,0.466916918754578,305.490844726562,267.573394775391,-0.710994184017181,0.811748266220093,37.9174766540527,-0.0653906613588333,0.0422849059104919,-37.4730491638184,24.2319679260254,61.7050170898438,0.24654084444046,16.5984840393066,81.1685485839844,0.141639530658722,2.98401141166687,0.139135599136353,491.895690917969,1.99144291877747
InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,5.894944190979,0.916699409484863,35.3391036987305,0.630985736846924,0.369014292955399,287.153472900391,167.933654785156,-0.418930381536484,0.716338336467743,119.219825744629,-0.0476227477192879,0.0284636504948139,-21.6724987030029,12.9534406661987,34.6259422302246,0.254872262477875,19.2588977813721,37.9090270996094,0.0833005905151367,2.56224083900452,0.20617114007473,417.178100585938,0.194514125585556
InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,13.2304639816284,0.736499905586243,54.372444152832,0.707048952579498,0.292951017618179,414.636627197266,171.796051025391,-0.605815589427948,1.46215999126434,242.840576171875,-0.0612051971256733,0.0384714677929878,-35.8927268981934,22.5609264373779,58.4536552429199,0.160077944397926,33.1095542907715,154.525054931641,0.263500064611435,3.2732458114624,0.130930811166763,431.907623291016,0.395289331674576
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InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,13.0160903930664,0.622411727905273,29.6115169525146,0.602916598320007,0.39708337187767,315.687591552734,207.913146972656,-0.70283180475235,1.06715369224548,107.774436950684,-0.0912983268499374,0.0474766492843628,-47.8038711547852,24.8588085174561,72.6626815795898,0.202075392007828,15.9924840927124,197.705490112305,0.377588272094727,7.15331315994263,0.165758773684502,325.895233154297,0.71937882900238
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InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,29.2667465209961,0.864973783493042,44.9873085021973,0.588371455669403,0.411628544330597,493.357299804688,345.156036376953,-0.913254916667938,1.30538356304169,148.201278686523,-0.0686184242367744,0.0416250228881836,-57.537467956543,34.9031372070312,92.4406051635742,0.149744272232056,26.2666912078857,113.221282958984,0.135026216506958,1.04907846450806,0.188470810651779,725.292053222656,2.66129183769226
InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,11.1870431900024,0.78470492362976,33.5287590026855,0.428935587406158,0.571064412593842,254.607208251953,338.971893310547,-0.94739282131195,0.711601853370667,-84.3647003173828,-0.101976864039898,0.0317510515451431,-60.5313339233398,18.8467597961426,79.3780975341797,0.189888775348663,13.9872417449951,127.794662475586,0.2152950912714,3.07163977622986,0.179058328270912,465.784423828125,0.501171708106995
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InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,8.16479015350342,0.824328422546387,34.546272277832,0.694821000099182,0.305178970098495,326.551116943359,143.427642822266,-0.36817792057991,0.838254809379578,183.123474121094,-0.0485448092222214,0.0369648188352585,-22.8150291442871,17.3726806640625,40.1877098083496,0.268659442663193,25.1937255859375,82.5619125366211,0.175671592354774,8.14843845367432,0.251579195261002,387.416839599609,2.07289862632751
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InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,11.8873119354248,0.705164909362793,28.6815166473389,0.66524475812912,0.334755212068558,303.962219238281,152.955642700195,-0.552239239215851,1.09744143486023,151.006576538086,-0.0814252123236656,0.0569386817514896,-37.2046318054199,26.016300201416,63.2209320068359,0.190349236130714,15.7584838867188,134.715423583984,0.294835090637207,3.21237993240356,0.114171490073204,322.202423095703,2.75049519538879
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,5.79736518859863,0.821534812450409,21.2015151977539,0.785148739814758,0.214851260185242,251.763305664062,68.8935241699219,-0.231554225087166,0.846187829971313,182.869781494141,-0.048742238432169,0.0563831962645054,-15.6295318603516,18.0796566009521,33.7091903686523,0.257808536291122,13.7784843444824,57.22607421875,0.178465157747269,9.53691864013672,0.175761759281158,263.430755615234,3.79489302635193
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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%29,8.3849630355835,0.921948313713074,32.4286880493164,0.711216747760773,0.288783252239227,348.081359863281,141.335342407227,-0.419317096471786,1.03269612789154,206.746017456055,-0.0407211966812611,0.0350060872733593,-19.9296340942383,17.1325626373291,37.0621948242188,0.18077327311039,22.5313129425049,38.1998023986816,0.0780516937375069,2.13500928878784,0.120288386940956,451.216918945312,0.0
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,10.3450136184692,0.932271003723145,46.3058967590332,0.545855581760406,0.454144448041916,312.839569091797,260.278289794922,-0.663280844688416,0.797225534915924,52.5612754821777,-0.0587155781686306,0.0314951129257679,-33.6509475708008,18.0504131317139,51.701358795166,0.238722547888756,21.490104675293,38.8166923522949,0.0677289888262749,4.71139335632324,0.190260201692581,534.301147460938,0.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,4.03165006637573,0.935451805591583,40.3363456726074,0.30079710483551,0.69920289516449,151.557830810547,352.296142578125,-0.883903086185455,0.380255162715912,-200.738327026367,-0.109131008386612,0.0158808398991823,-54.9860916137695,8.00162410736084,62.9877166748047,0.291356205940247,13.1816558837891,32.5228652954102,0.0645481944084167,9.47573852539062,0.181461408734322,471.331115722656,0.0
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,3.90044093132019,1.0,20.7483081817627,0.55860048532486,0.441399484872818,230.336135864258,182.008895874023,-0.26386547088623,0.333927392959595,48.3272514343262,-0.0324093624949455,0.0229399353265762,-13.3638401031494,9.45916843414307,22.8230075836182,0.584441304206848,17.2716903686523,0.0,0.0,0.0,0.10148011893034,412.345031738281,0.24893020093441
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.26308584213257,0.933968782424927,31.977481842041,0.79591453075409,0.204085454344749,358.326141357422,91.8806533813477,-0.166076749563217,0.647684097290039,266.445465087891,-0.0232429038733244,0.0259666759520769,-10.4641132354736,11.6903743743896,22.1544876098633,0.328635334968567,23.8025188446045,29.7277126312256,0.066031239926815,7.44989252090454,0.320891827344894,420.479064941406,1.14035248756409
InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,19.816722869873,0.866361618041992,55.7582054138184,0.793153762817383,0.206846207380295,543.54296875,141.75032043457,-0.43297353386879,1.66024112701416,401.792663574219,-0.0397164411842823,0.0421967357397079,-27.2174110412598,28.9171409606934,56.1345520019531,0.166146785020828,37.3157958984375,91.5815048217773,0.13363841176033,1.38164818286896,0.113800436258316,593.711791992188,1.94690537452698
InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,14.4974317550659,0.898120939731598,55.8426170349121,0.70135486125946,0.298645168542862,483.273040771484,205.783355712891,-0.493268549442291,1.15841925144196,277.489685058594,-0.0541654415428638,0.0305338483303785,-37.3230438232422,21.0395431518555,58.3625869750977,0.177692741155624,34.2953834533691,70.2004013061523,0.10187903791666,5.54629421234131,0.101528771221638,618.856018066406,1.50387620925903
InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,24.3237323760986,0.923485934734344,56.8846168518066,0.630757212638855,0.369242817163467,499.745788574219,292.549224853516,-0.661743581295013,1.13042020797729,207.196533203125,-0.0393115095794201,0.0387486331164837,-31.1463108062744,30.7003479003906,61.8466606140137,0.18944451212883,38.5493812561035,60.621711730957,0.0765140652656555,0.582677781581879,0.170791789889336,731.673278808594,5.23680830001831
InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,11.0302600860596,0.85504823923111,48.0286865234375,0.684840738773346,0.315159231424332,413.724426269531,190.393280029297,-0.55169266462326,1.19882774353027,223.331146240234,-0.049948513507843,0.0302233509719372,-30.1747817993164,18.2584609985352,48.4332427978516,0.176204532384872,32.8733139038086,87.5679244995117,0.14495176076889,0.0602172613143921,0.180602863430977,516.5498046875,1.56192195415497
InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,19.1481227874756,0.859252512454987,49.6386871337891,0.561542153358459,0.438457816839218,427.150268554688,333.523254394531,-0.924770653247833,1.18437325954437,93.6270141601562,-0.0635992735624313,0.0330924987792969,-48.3782844543457,25.1725902557373,73.5508728027344,0.180640920996666,27.8533115386963,107.062866210938,0.140747457742691,3.39019131660461,0.149669989943504,653.610656738281,0.0564830303192139
InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,13.0741205215454,0.98859691619873,48.3558616638184,0.706111013889313,0.293888986110687,457.768310546875,190.526794433594,-0.331303209066391,0.796004116535187,267.241516113281,-0.0192727204412222,0.031107634305954,-12.4944105148315,20.1669273376465,32.6613388061523,0.270503222942352,28.1041393280029,7.39256000518799,0.0114030791446567,1.47389078140259,0.0564989633858204,640.902526855469,1.04614353179932
InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,20.2836360931396,0.944547414779663,75.2233734130859,0.741443395614624,0.258556604385376,590.78759765625,206.019805908203,-0.552686095237732,1.58489656448364,384.767791748047,-0.0249535273760557,0.0319476649165154,-19.8831558227539,25.4561347961426,45.3392906188965,0.145988583564758,41.0926246643066,44.1850509643555,0.055452611297369,0.399128586053848,0.137307420372963,752.622375488281,0.0
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,7.83173656463623,0.920887887477875,39.4378967285156,0.752924203872681,0.247075796127319,367.714324951172,120.667282104492,-0.299607634544373,0.913006544113159,247.047058105469,-0.0355421863496304,0.0328351818025112,-17.3581504821777,16.0361003875732,33.3942489624023,0.256897121667862,30.7661056518555,38.6369094848633,0.0791121274232864,4.55063819885254,0.245280534029007,449.744720458984,0.27024182677269
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,13.0711717605591,,,,,,,,,,,,,,7.24682807922363,,,,,,
InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,3.91294288635254,0.945779144763947,36.995964050293,0.222409620881081,0.777590394020081,107.972381591797,377.493957519531,-1.06884968280792,0.305716812610626,-269.521575927734,-0.120825208723545,0.0166029501706362,-58.6565704345703,8.06017303466797,66.7167434692383,0.266569197177887,10.3220348358154,26.3224067687988,0.0542208701372147,4.90416574478149,0.166993767023087,459.143920898438,1.32343566417694
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,3.52764582633972,0.876499950885773,25.9771022796631,0.750743985176086,0.249256014823914,288.937438964844,95.9307022094727,-0.148542150855064,0.447399944067001,193.006744384766,-0.0417492911219597,0.0238155741244555,-16.0679721832275,9.16585540771484,25.2338275909424,0.49388512969017,16.2628974914551,47.5312232971191,0.123500026762486,23.4749660491943,0.261582762002945,337.3369140625,0.641661167144775
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InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,11.9484786987305,0.828620314598083,29.94313621521,0.622686564922333,0.37731346487999,295.355224609375,178.968856811523,-0.493922472000122,0.815128326416016,116.386367797852,-0.0513994991779327,0.0531082823872566,-24.3800201416016,25.1905364990234,49.570556640625,0.256106972694397,15.4188632965088,81.2895126342773,0.171379685401917,4.71168899536133,0.168443113565445,393.034576416016,5.842848777771
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.90162563323975,1.0,23.6399993896484,0.272079050540924,0.727920949459076,122.272354125977,327.127746582031,-0.548561573028564,0.205038905143738,-204.855407714844,-0.091426931321621,0.0341731496155262,-41.087272644043,15.3574180603027,56.4446907043457,0.16666667163372,2.51999998092651,0.0,0.0,9.8576192855835,0.16666667163372,449.400115966797,0.849113583564758
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,31.114933013916,0.761379480361938,49.543514251709,0.535307586193085,0.464692413806915,437.017639160156,379.368377685547,-1.61272799968719,1.85780000686646,57.6492576599121,-0.0898140668869019,0.0466850437223911,-73.3229522705078,38.1130142211914,111.435966491699,0.0964939370751381,35.7324829101562,194.806442260742,0.238620519638062,2.10499691963196,0.101156875491142,621.579528808594,0.171787366271019
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,60.6362648010254,0.793948113918304,60.5060653686523,0.419534534215927,0.580465495586395,433.418518066406,599.67529296875,-1.36063873767853,0.98340892791748,-166.256759643555,-0.0688302218914032,0.056813683360815,-71.1080703735352,58.6938629150391,129.801940917969,0.13219778239727,30.2499332427979,212.870895385742,0.206051856279373,2.40949940681458,0.184516087174416,820.222900390625,12.6268539428711
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,3.48540091514587,1.0,17.5871715545654,0.427479922771454,0.572520077228546,149.556991577148,200.300354003906,-0.23011676967144,0.171819821000099,-50.7433662414551,-0.059131383895874,0.02847545966506,-20.6875495910645,9.96234893798828,30.6498985290527,0.324440598487854,5.21282815933228,0.0,0.0,23.2880554199219,0.180951297283173,349.857360839844,0.921889185905457
InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,5.72040748596191,0.751785159111023,29.4535503387451,0.33888441324234,0.66111558675766,157.916732788086,308.0732421875,-0.889797031879425,0.456105321645737,-150.156509399414,-0.110353901982307,0.0263435188680887,-51.4238128662109,12.2758159637451,63.6996269226074,0.245290100574493,11.786449432373,115.665618896484,0.248214825987816,0.461048513650894,0.214238375425339,350.324371337891,0.323400378227234
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,14.9836921691895,0.843656480312347,52.3634796142578,0.579306960105896,0.420693039894104,396.637145996094,288.038116455078,-0.867098808288574,1.1940211057663,108.599021911621,-0.0600459724664688,0.0319631509482861,-41.1119918823242,21.8843784332275,62.9963684082031,0.161188200116158,28.3505191802979,107.044540405273,0.156343519687653,0.959405541419983,0.141150578856468,577.630676269531,0.18643781542778
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,4.2493371963501,0.972756326198578,20.3283081054688,0.857635498046875,0.142364501953125,282.7861328125,46.9415130615234,-0.079695038497448,0.48010066151619,235.844635009766,-0.0147376181557775,0.0390850305557251,-4.85940027236938,12.8874158859253,17.7468166351318,0.58500200510025,13.5516910552979,8.98299121856689,0.0272436700761318,5.25506830215454,0.211803749203682,320.744659423828,5.46333122253418
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,14.6833562850952,0.849262654781342,27.2959308624268,0.435026049613953,0.564973950386047,277.796142578125,360.777435302734,-0.786920130252838,0.605923116207123,-82.9812927246094,-0.0726997181773186,0.0360083691775799,-46.4241218566895,22.9939918518066,69.4181137084961,0.217134490609169,18.0040702819824,96.2568664550781,0.150737315416336,12.6559791564941,0.2974873483181,542.316711425781,0.418693661689758
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,8.23919105529785,0.714206159114838,27.4759292602539,0.649777293205261,0.350222706794739,297.501251220703,160.349868774414,-0.470205634832382,0.87238472700119,137.151397705078,-0.0790180712938309,0.039303932338953,-36.1785125732422,17.9953498840332,54.1738624572754,0.234716936945915,16.6800708770752,130.851028442383,0.285793840885162,5.02672290802002,0.218195930123329,327.000091552734,1.22829222679138
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,14.162654876709,0.828128576278687,46.8309288024902,0.392662227153778,0.607337772846222,265.2509765625,410.268524169922,-1.36668634414673,0.883603990077972,-145.017532348633,-0.0937147587537766,0.0310362260788679,-63.3061447143555,20.965576171875,84.2717208862305,0.152720645070076,25.929069519043,116.102493286133,0.171871408820152,3.98396849632263,0.185181498527527,559.4169921875,0.0
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,17.3939208984375,0.966366231441498,65.0762023925781,0.747555434703827,0.252444535493851,518.410888671875,175.063934326172,-0.461521804332733,1.36668884754181,343.346954345703,-0.021819518879056,0.0361689664423466,-15.1312875747681,25.0822677612305,40.2135543823242,0.20518159866333,36.357795715332,23.3241901397705,0.0336337946355343,0.771320760250092,0.0453237965703011,670.150634765625,0.136835739016533
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.6694324016571,0.950443625450134,21.3911724090576,0.285763829946518,0.714236199855804,103.599708557129,258.936401367188,-0.585289895534515,0.234172791242599,-155.336700439453,-0.0923226177692413,0.0279187709093094,-33.4702835083008,10.1215629577637,43.5918464660645,0.365066587924957,5.80882787704468,17.9659824371338,0.0495563931763172,6.55878019332886,0.15909019112587,344.570129394531,1.05066609382629
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,19.9768295288086,0.725143074989319,53.0762748718262,0.662788450717926,0.337211579084396,424.606658935547,216.030151367188,-0.99042308330536,1.94667387008667,208.576522827148,-0.074732780456543,0.0486746430397034,-47.8765716552734,31.182767868042,79.0593414306641,0.113970197737217,37.4797248840332,176.083450317383,0.274856895208359,3.86243271827698,0.0998442396521568,464.553344726562,0.207237794995308
InChI%3D1S%2FCClN%2Fc2-1-3,4.14656162261963,0.384909212589264,5.03999996185303,0.329295694828033,0.670704305171967,71.6714782714844,145.979339599609,-0.178284078836441,0.0875321328639984,-74.307861328125,-0.0789391025900841,0.0875321328639984,-17.1811599731445,19.051441192627,36.2326011657715,0.887264966964722,1.08000004291534,133.875015258789,0.615090787410736,55.1910171508789,1.0,83.7758026123047,71.6714782714844
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,,44.8623085021973,,,,,,,,,,,,,,30.7776908874512,,,,,,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,4.23847103118896,1.0,19.4143447875977,0.560819566249847,0.439180463552475,200.071807861328,156.677185058594,-0.210261672735214,0.268497496843338,43.3946228027344,-0.0284716002643108,0.0333030298352242,-10.1572141647339,11.8808212280273,22.0380363464355,0.20497927069664,8.74565601348877,0.0,0.0,4.93143606185913,0.130218967795372,356.748992919922,1.80908608436584
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,18.0178070068359,0.881874680519104,48.5154457092285,0.673244595527649,0.326755404472351,519.122192382812,251.952972412109,-0.548710763454437,1.13055992126465,267.169219970703,-0.0468228496611118,0.0303045958280563,-36.1039390563965,23.3671207427979,59.4710578918457,0.187507718801498,30.2825546264648,91.0835037231445,0.118125319480896,3.54576444625854,0.164692342281342,679.99169921875,1.49165332317352
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,13.7557573318481,0.84414541721344,40.2594795227051,0.673654139041901,0.326345860958099,401.958862304688,194.725448608398,-0.55611789226532,1.14795744419098,207.233413696289,-0.0502330139279366,0.0386362746357918,-29.9732513427734,23.0536594390869,53.026912689209,0.191090866923332,25.4205188751221,92.9960021972656,0.155854612588882,3.93460273742676,0.164804816246033,503.688323974609,0.98993182182312
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,8.24803161621094,0.83840936422348,30.6719303131104,0.525436639785767,0.474563390016556,251.03596496582,226.730438232422,-0.614519536495209,0.680396139621735,24.3055286407471,-0.0780422315001488,0.0361342541873455,-37.2859573364258,17.2637329101562,54.549690246582,0.257811635732651,15.6680698394775,77.2025680541992,0.161590620875359,9.00151634216309,0.187083840370178,400.563842773438,0.353012084960938
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,4.97214126586914,0.890000581741333,31.7378597259521,0.896701753139496,0.103298239409924,341.763519287109,39.3704719543457,-0.0823367685079575,0.714741349220276,302.39306640625,-0.0236481372267008,0.0342285186052322,-9.013108253479,13.0456514358521,22.0587596893311,0.492011576890945,21.8641395568848,41.9245223999023,0.109999425709248,9.80835151672363,0.263627767562866,339.20947265625,5.79699420928955
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,9.97185230255127,0.952117145061493,39.7507247924805,0.580630123615265,0.419369876384735,335.668762207031,242.442428588867,-0.634283244609833,0.878184080123901,93.2263412475586,-0.0502092242240906,0.0298368576914072,-29.0265140533447,17.2490215301514,46.2755355834961,0.203916251659393,26.6932773590088,27.6816120147705,0.0478828512132168,0.975626945495605,0.197927236557007,550.429565429688,1.04673397541046
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,20.6785411834717,0.94283789396286,44.9636878967285,0.629534661769867,0.370465308427811,492.800109863281,290.000457763672,-0.681261777877808,1.15767359733582,202.799652099609,-0.0422648042440414,0.033745639026165,-33.0849151611328,26.4161052703857,59.5010185241699,0.187189534306526,24.336311340332,44.7465286254883,0.0571621097624302,4.11015892028809,0.226950168609619,738.054016113281,0.0
InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,16.3966636657715,0.681829750537872,37.7391357421875,0.45422375202179,0.54577624797821,261.296600341797,313.963073730469,-0.971618950366974,0.808632433414459,-52.6664695739746,-0.0832969024777412,0.0495481714606285,-47.9173469543457,28.5030651092529,76.42041015625,0.193226426839828,15.6028633117676,183.030517578125,0.318170249462128,5.75600099563599,0.183146074414253,392.229156494141,3.51917481422424
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InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,15.3201551437378,0.893586337566376,44.7106513977051,0.762792766094208,0.23720720410347,496.856964111328,154.508605957031,-0.424396902322769,1.36474299430847,342.348327636719,-0.0379454009234905,0.0361088439822197,-24.7163276672363,23.5200576782227,48.236385345459,0.209462150931358,30.6853466033936,69.314208984375,0.106413684785366,2.8513867855072,0.156036093831062,582.051330566406,0.323870241641998
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InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,18.591178894043,0.886936783790588,54.0226516723633,0.605559289455414,0.394440740346909,405.720886230469,264.272796630859,-0.694054484367371,1.06553685665131,141.448089599609,-0.052894402295351,0.0414157472550869,-35.4389152526855,27.7482891082764,63.1872024536133,0.164487555623055,26.0173473358154,75.7516555786133,0.113063231110573,2.37867832183838,0.081189252436161,594.242065429688,0.183199405670166
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,17.0418548583984,0.810164749622345,41.8937225341797,0.375456482172012,0.62454354763031,268.632446289062,446.849792480469,-1.39361941814423,0.837801396846771,-178.217361450195,-0.0900551825761795,0.033290408551693,-64.4328842163086,23.8186950683594,88.251579284668,0.148889571428299,22.1642761230469,135.823760986328,0.189835250377655,0.686913371086121,0.187391191720963,579.658508300781,2.71676540374756
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InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,16.6329402923584,0.92587274312973,54.9480667114258,0.581946194171906,0.418053805828094,413.506774902344,297.051635742188,-0.962317764759064,1.33958148956299,116.455116271973,-0.057492658495903,0.0329434797167778,-40.8518905639648,23.4082660675049,64.2601547241211,0.136350870132446,31.0859336853027,52.6717376708984,0.0741272419691086,0.368896216154099,0.181009367108345,657.886657714844,0.0
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InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,15.9595146179199,0.94419640302658,52.5774459838867,0.736567258834839,0.263432741165161,602.491271972656,215.480545043945,-0.414899706840515,1.16007435321808,387.010711669922,-0.0241090729832649,0.0238530021160841,-19.7205410003662,19.5110816955566,39.2316246032715,0.20419605076313,44.3945541381836,45.6457633972168,0.0558035895228386,1.00604200363159,0.139213547110558,772.326049804688,1.31396222114563
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,39.3130683898926,0.848672747612,73.2429656982422,0.585941970348358,0.414058029651642,651.998413085938,460.737030029297,-1.07766890525818,1.52503132820129,191.261352539062,-0.0456979721784592,0.0317506864666939,-50.8497505187988,35.3301124572754,86.1798629760742,0.132708176970482,42.9170379638672,168.387191772461,0.151327252388,0.767213761806488,0.101643837988377,944.348205566406,0.882251024246216
InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,12.6220359802246,0.987117648124695,38.7343444824219,0.344895303249359,0.655104696750641,252.58967590332,479.776580810547,-0.76945561170578,0.405098021030426,-227.186889648438,-0.0531273186206818,0.0235327556729317,-38.9086532592773,17.2345962524414,56.1432495117188,0.110368110239506,12.2256555557251,9.43459510803223,0.0128823462873697,6.85696506500244,0.17470882833004,722.931640625,0.593390583992004
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,9.94877529144287,0.863775908946991,45.2342758178711,0.467107772827148,0.532892227172852,296.239318847656,337.959747314453,-0.867298364639282,0.760232150554657,-41.7204246520996,-0.06257014721632,0.0247353687882423,-39.6819305419922,15.6871480941772,55.3690795898438,0.163239359855652,29.985725402832,86.393180847168,0.136224076151848,0.0,0.146517500281334,547.805908203125,0.117836363613605
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,18.7464714050293,0.916583001613617,57.0618591308594,0.483755618333817,0.516244351863861,397.510101318359,424.206665039062,-0.883489906787872,0.827889323234558,-26.6965599060059,-0.0558328628540039,0.0277635660022497,-45.8787994384766,22.8137874603271,68.6925888061523,0.181485533714294,27.494140625,68.5451278686523,0.0834169760346413,3.24581933021545,0.155457153916359,753.171630859375,0.0880005210638046
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,22.3988075256348,0.947899222373962,51.7786178588867,0.622202455997467,0.377797573804855,494.887817382812,300.492889404297,-0.653722643852234,1.07662904262543,194.394927978516,-0.0374469198286533,0.0354058295488358,-29.7845573425293,28.1611156463623,57.945671081543,0.223851352930069,30.8233814239502,41.4399566650391,0.0521007776260376,3.20664143562317,0.121711544692516,753.940795898438,0.339256107807159
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,12.8584003448486,0.905884802341461,40.3858947753906,0.631720960140228,0.368279010057449,333.267852783203,194.28759765625,-0.660457491874695,1.13290429115295,138.980239868164,-0.0586936846375465,0.0462009310722351,-30.9641723632812,24.3735523223877,55.3377265930176,0.190614104270935,23.0501041412354,49.6509971618652,0.0941152274608612,1.23769187927246,0.118254959583282,477.904449462891,0.0
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,2.84092211723328,0.94858193397522,15.7451372146606,0.690725803375244,0.309274196624756,219.978698730469,98.4960098266602,-0.146915912628174,0.328118592500687,121.482696533203,-0.039111502468586,0.0280097611248493,-12.4560251235962,8.92040061950684,21.3764247894287,0.455862015485764,11.3928632736206,16.3753471374512,0.0514180473983288,7.46489906311035,0.215010657906532,302.099365234375,6.09828090667725
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.35171508789062,0.943113148212433,38.1646537780762,0.804445385932922,0.195554628968239,404.933807373047,98.4363708496094,-0.177904859185219,0.731840193271637,306.497436523438,-0.0210888274013996,0.025067787617445,-10.6154870986938,12.6183776855469,23.2338638305664,0.293951064348221,28.1753463745117,28.6351585388184,0.0568868778645992,6.56317186355591,0.28730434179306,474.735046386719,1.35530006885529
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InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,2.10161375999451,0.977395832538605,22.3803787231445,0.210073724389076,0.789926290512085,78.283576965332,294.364562988281,-0.611853063106537,0.162716761231422,-216.080963134766,-0.0806915685534477,0.0151340449228883,-30.0695629119873,5.63967370986938,35.7092361450195,0.294045507907867,6.27962112426758,8.42339515686035,0.0226041525602341,2.47686171531677,0.399980425834656,364.224731445312,0.0
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,12.3361940383911,0.876526653766632,45.9102745056152,0.671830356121063,0.328169614076614,434.891815185547,212.432022094727,-0.533023953437805,1.09120905399323,222.45979309082,-0.0459563620388508,0.029440013691783,-29.748649597168,19.057222366333,48.8058700561523,0.149421900510788,36.2257270812988,79.9272537231445,0.12347336858511,5.62559366226196,0.230469509959221,567.396606445312,1.65253388881683
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,5.446213722229,0.747824192047119,21.8203449249268,0.641879618167877,0.3581203520298,219.183059692383,122.287590026855,-0.405580669641495,0.726945519447327,96.8954696655273,-0.0732987150549889,0.0467076376080513,-25.0293598175049,15.9492874145508,40.978645324707,0.317501068115234,11.6196556091309,86.1106491088867,0.252175837755203,10.7691049575806,0.260947048664093,255.360000610352,2.00236940383911
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.49706029891968,0.927456796169281,8.96679306030273,0.188949048519135,0.811050951480865,53.8984069824219,231.355255126953,-0.292296975851059,0.0680958852171898,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,36.5467529296875,0.333333343267441,2.35320711135864,20.6932125091553,0.0725431963801384,22.7199974060059,0.712559044361115,264.560455322266,14.745135307312
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,10.8960409164429,0.75942188501358,39.3591003417969,0.642440974712372,0.357559025287628,328.824523925781,183.011627197266,-0.549716591835022,0.987698435783386,145.812896728516,-0.0566502511501312,0.041591715067625,-28.9956455230713,21.288143157959,50.2837867736816,0.196721315383911,24.4208984375,123.136566162109,0.240578100085258,3.81240010261536,0.160878926515579,388.699584960938,0.485199421644211
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,11.9017086029053,0.85676771402359,48.3576889038086,0.435387134552002,0.564612865447998,363.734649658203,471.693420410156,-1.19011270999908,0.917725801467896,-107.958778381348,-0.0680299922823906,0.0170526225119829,-56.8341636657715,14.2462396621704,71.0804061889648,0.133343547582626,31.3023128509521,119.660293579102,0.143232315778732,2.79493999481201,0.205865442752838,715.767761230469,0.0
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InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,10.3816165924072,0.842674970626831,52.8066520690918,0.576215207576752,0.423784792423248,359.536254882812,264.425537109375,-0.714622259140015,0.97166347503662,95.110740661621,-0.062003917992115,0.0266654565930367,-38.6880760192871,16.6382255554199,55.326301574707,0.198829129338264,29.9153461456299,98.164810180664,0.15732504427433,6.84021282196045,0.159634932875633,525.796997070312,0.80826884508133
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,15.7837724685669,0.608020961284637,25.7939300537109,0.662253260612488,0.337746739387512,336.580535888672,171.654861450195,-0.596848964691162,1.17030036449432,164.925689697266,-0.0885360687971115,0.0611055940389633,-44.9971656799316,31.0560264587402,76.0531921386719,0.193743988871574,16.1480693817139,199.217620849609,0.391979038715363,6.67078876495361,0.148540437221527,309.017791748047,0.616624355316162
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,5.80694437026978,0.929951250553131,34.8314476013184,0.847878754138947,0.152121245861053,418.135223388672,75.0192794799805,-0.112444154918194,0.626730382442474,343.115936279297,-0.0228774100542068,0.0238771047443151,-11.2820978164673,11.7751016616821,23.0571994781494,0.405153214931488,25.0085544586182,34.544864654541,0.0700487643480301,13.9959621429443,0.175294801592827,458.609619140625,0.589868009090424
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,18.9299488067627,0.94768089056015,35.522274017334,0.648731708526611,0.351268291473389,476.580627441406,258.053771972656,-0.523075520992279,0.966029942035675,218.52685546875,-0.0332104787230492,0.0350757502019405,-24.3975601196289,25.7678508758545,50.165412902832,0.174198925495148,24.7177257537842,38.4354209899902,0.0523191168904305,1.38525712490082,0.117292188107967,696.198974609375,2.33862376213074
InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,14.7998476028442,0.85503876209259,60.9950675964355,0.504296600818634,0.495703369379044,367.603332519531,361.33935546875,-0.936271250247955,0.952501893043518,6.26397562026978,-0.0621508732438087,0.0278529059141874,-45.3044242858887,20.3031711578369,65.6075973510742,0.164063066244125,28.8009338378906,105.668449401855,0.144961267709732,2.29411387443542,0.141532972455025,623.274230957031,0.427298009395599
InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,8.15581607818604,0.966933190822601,43.4944801330566,0.514364421367645,0.485635548830032,309.245880126953,291.973510742188,-0.876570105552673,0.92842561006546,17.2723693847656,-0.0713273137807846,0.0225632395595312,-42.8833656311035,13.5654573440552,56.4488220214844,0.166205540299416,26.0255184173584,19.8803901672363,0.0330667831003666,3.3042311668396,0.231726557016373,581.338989257812,0.0
InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,15.4664173126221,0.793930888175964,41.0995178222656,0.691268742084503,0.308731257915497,416.537231445312,186.031951904297,-0.506670236587524,1.13446652889252,230.505294799805,-0.0544911101460457,0.0425966940820217,-32.8346633911133,25.6674537658691,58.5021171569824,0.197826385498047,27.1864833831787,124.1708984375,0.206069111824036,1.41410160064697,0.14735908806324,478.398284912109,0.778553068637848
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.02445650100708,0.70367705821991,17.1295509338379,0.61169707775116,0.388302892446518,194.668334960938,123.574684143066,-0.313502937555313,0.493864059448242,71.0936431884766,-0.083755686879158,0.059483990073204,-26.6546630859375,18.9303646087646,45.5850257873535,0.446386635303497,6.9924488067627,94.3027038574219,0.296322911977768,22.5902633666992,0.269748449325562,223.940322875977,5.93158388137817
InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,6.09044218063354,0.820947527885437,34.6139297485352,0.529053509235382,0.470946490764618,240.73991394043,214.298980712891,-0.65023809671402,0.730466723442078,26.4409446716309,-0.06645717471838,0.0294138453900814,-30.2405986785889,13.3844432830811,43.6250419616699,0.22805443406105,19.44407081604,81.4758377075195,0.179052472114563,0.428652256727219,0.200327754020691,373.563049316406,0.674104034900665
InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,14.8336315155029,0.852465331554413,42.0502738952637,0.73864358663559,0.261356443166733,475.314514160156,168.181945800781,-0.466483056545258,1.31837093830109,307.132598876953,-0.0474633723497391,0.0358224399387836,-30.5425128936768,23.0516128540039,53.5941276550293,0.209937706589699,28.0657253265381,94.9380264282227,0.147534653544426,2.21813011169434,0.198774933815002,548.558410644531,0.150028884410858
InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,13.5783319473267,0.865329682826996,43.0394821166992,0.487751185894012,0.512248814105988,346.085296630859,363.467681884766,-0.785160839557648,0.747611522674561,-17.3823661804199,-0.0670951455831528,0.0269697401672602,-47.6075592041016,19.1364593505859,66.7440185546875,0.233754083514214,20.7445182800293,95.5557327270508,0.134670317173004,12.1091756820679,0.142971158027649,613.997253417969,0.113861337304115
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,4.26347732543945,0.826002776622772,21.5499305725098,0.715818464756012,0.284181535243988,231.929000854492,92.0763244628906,-0.184496283531189,0.46472355723381,139.852661132812,-0.0453966297209263,0.0406124927103519,-14.7087497711182,13.1586637496948,27.8674144744873,0.555112063884735,10.9320697784424,56.3760185241699,0.173997208476067,19.1130332946777,0.335458278656006,267.629302978516,7.36165571212769
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,11.2309885025024,0.84514832496643,33.5147247314453,0.626788020133972,0.37321200966835,293.742340087891,174.904708862305,-0.41829925775528,0.702509462833405,118.837646484375,-0.0536717213690281,0.0511359348893166,-25.1530933380127,23.9647045135498,49.1177978515625,0.269789904356003,12.0252771377563,72.5707931518555,0.154851689934731,5.13309574127197,0.110724419355392,396.076263427734,3.31410717964172
InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,7.24314403533936,0.86115711927414,30.0287227630615,0.596844375133514,0.403155654668808,268.974182128906,181.686340332031,-0.460640519857407,0.681946754455566,87.2878494262695,-0.0569503642618656,0.0356638357043266,-25.6652812957764,16.0722827911377,41.7375640869141,0.256584703922272,17.50927734375,62.5709953308105,0.138842850923538,3.93129563331604,0.264469027519226,388.089538574219,0.748547494411469
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,6.72135543823242,0.827934861183167,26.6231021881104,0.819517254829407,0.180482730269432,355.166564941406,78.2185211181641,-0.230118870735168,1.04489994049072,276.948059082031,-0.0446017757058144,0.035785648971796,-19.3297443389893,15.5089673995972,34.8387107849121,0.273766398429871,22.0108985900879,74.5704803466797,0.172065168619156,2.47150826454163,0.204412758350372,358.814605712891,1.87712359428406
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,3.68477416038513,1.0,24.0886878967285,0.878910422325134,0.121089570224285,306.78857421875,42.2669868469238,-0.0674963742494583,0.489912241697311,264.521575927734,-0.00439725071191788,0.0302427839487791,-1.53488481044769,10.5564117431641,12.0912961959839,0.624312400817871,20.131311416626,0.0,0.0,0.0,0.0744587928056717,349.055541992188,1.05254864692688
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.875259459018707,1.0,13.5735864639282,0.143697962164879,0.85630202293396,39.1560249328613,233.332366943359,-0.483261704444885,0.0810972228646278,-194.176345825195,-0.120815426111221,0.0117880180478096,-32.9208030700684,3.21209812164307,36.1329002380371,0.25,3.86641407012939,0.0,0.0,13.8313856124878,0.354643374681473,272.488403320312,0.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.27120351791382,0.774716436862946,22.1719303131104,0.624018549919128,0.375981479883194,245.628982543945,147.995513916016,-0.373431235551834,0.619785904884338,97.6334686279297,-0.0601407885551453,0.0404749810695648,-23.6728897094727,15.9319438934326,39.6048316955566,0.326332598924637,16.448070526123,88.677131652832,0.225283563137054,11.9515466690063,0.305621832609177,304.947387695312,2.65274477005005
InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,14.5370645523071,0.927396476268768,46.3934478759766,0.587579607963562,0.412420362234116,396.014404296875,277.961334228516,-0.773068785667419,1.10139918327332,118.053092956543,-0.0394958071410656,0.0320028178393841,-26.6192150115967,21.5691223144531,48.1883354187012,0.206901207566261,28.3665542602539,48.9329986572266,0.0726035013794899,1.79715502262115,0.112210899591446,625.042724609375,1.69047009944916
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,21.3502998352051,0.870247900485992,59.2550659179688,0.411238044500351,0.588761925697327,370.155151367188,529.944274902344,-1.13630294799805,0.793684065341949,-159.789154052734,-0.062544085085392,0.0263525694608688,-56.2958946228027,23.719934463501,80.0158309936523,0.160559579730034,27.0609321594238,116.78978729248,0.129752099514008,1.8061591386795,0.138510793447495,783.309631347656,0.0261358674615622
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,16.0430889129639,0.877723932266235,42.071102142334,0.739699602127075,0.260300368070602,423.251953125,148.942413330078,-0.451395839452744,1.28273856639862,274.309539794922,-0.03741804510355,0.0490005351603031,-21.4103946685791,28.0378303527832,49.4482269287109,0.18721716105938,27.094898223877,69.965690612793,0.122276090085506,1.02369260787964,0.144377589225769,502.228668212891,1.00798666477203
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,9.6209774017334,0.88727867603302,34.0022735595703,0.841251969337463,0.158748045563698,374.770629882812,70.7209167480469,-0.200086817145348,1.06031811237335,304.049713134766,-0.0342537388205528,0.0484775044023991,-15.2597503662109,21.5963172912598,36.8560676574707,0.234623789787292,22.977725982666,50.2163963317871,0.112721316516399,2.14908504486084,0.149167090654373,395.275146484375,5.70879507064819
InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,25.151050567627,0.702281296253204,48.9844818115234,0.545051634311676,0.454948365688324,385.295288085938,321.601593017578,-1.0501743555069,1.25816309452057,63.6937141418457,-0.0871603563427925,0.0503319762647152,-61.6133842468262,35.579517364502,97.1929016113281,0.136571735143661,32.3935203552246,210.456420898438,0.297718703746796,2.20918369293213,0.187957257032394,496.440460205078,5.51496505737305
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,5.08446311950684,1.0,20.6723785400391,0.332686692476273,0.667313277721405,156.666152954102,314.245849609375,-0.50849848985672,0.253510117530823,-157.579681396484,-0.0754006505012512,0.0229279696941376,-35.5070724487305,10.7970561981201,46.304126739502,0.166287913918495,7.04762077331543,0.0,0.0,7.39241361618042,0.171776577830315,470.911987304688,1.1560583114624
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,8.15983009338379,0.85029000043869,22.9055519104004,0.525390565395355,0.474609404802322,232.563232421875,210.085037231445,-0.597479701042175,0.661407470703125,22.4781932830811,-0.0723671689629555,0.0416450649499893,-32.033203125,18.4341163635254,50.4673194885254,0.227560520172119,22.6784496307373,66.2688827514648,0.149710029363632,3.13664197921753,0.363705605268478,376.37939453125,0.320574879646301
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,35.0085372924805,0.934465706348419,65.7446517944336,0.506707668304443,0.493292331695557,468.664428710938,456.256286621094,-1.25838720798492,1.29260981082916,12.408145904541,-0.0619680769741535,0.0409227646887302,-57.315559387207,37.8503112792969,95.165870666504,0.0881693810224533,33.4753456115723,60.6140213012695,0.0655342862010002,0.682959079742432,0.163326501846313,864.306701660156,2.70688199996948
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,14.5200004577637,,,,,,,,,,,,,,0.0,,,,,,
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.19467163085938,1.0,12.3071718215942,0.50596672296524,0.49403327703476,191.571792602539,187.053497314453,-0.175123825669289,0.179353967308998,4.51829767227173,-0.0680654942989349,0.0292602945119143,-25.7713184356689,11.0786876678467,36.8500061035156,0.476484477519989,5.21282815933228,0.0,0.0,36.1017227172852,0.231378927826881,378.625305175781,11.6038112640381
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,,147.243896484375,,,,,,,,,,,,,,101.242111206055,,,,,,
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,2.03876161575317,1.0,23.7659645080566,0.263700664043427,0.736299335956573,103.734214782715,289.644409179688,-0.586156249046326,0.209927946329117,-185.910202026367,-0.0859759747982025,0.0131748272106051,-33.8211097717285,5.18269538879395,39.0038070678711,0.159170120954514,9.23403453826904,0.0,0.0,7.23917579650879,0.168065756559372,393.378631591797,0.475689738988876
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,9.85578060150146,0.896672308444977,55.6629981994629,0.757859289646149,0.242140710353851,498.384979248047,159.237075805664,-0.362712353467941,1.13522803783417,339.147888183594,-0.0431370697915554,0.0227896831929684,-28.3678894042969,14.9869976043701,43.3548851013184,0.198898956179619,37.8150024414062,67.950569152832,0.103327699005604,4.37292957305908,0.0994701981544495,589.671447753906,0.0375384427607059
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,12.5882043838501,0.921986162662506,58.516960144043,0.866670787334442,0.13332924246788,560.235534667969,86.187026977539,-0.21172109246254,1.37623584270477,474.048492431641,-0.023955937474966,0.0301252603530884,-15.4856576919556,19.4736480712891,34.9593048095703,0.238029047846794,41.9590377807617,50.4299087524414,0.0780138447880745,2.14887881278992,0.180373340845108,595.992614746094,0.640992283821106
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%29,6.52407693862915,0.902188777923584,28.3567237854004,0.576237916946411,0.423762083053589,256.983917236328,188.984512329102,-0.426537334918976,0.58001172542572,67.9994049072266,-0.0467348694801331,0.0328027941286564,-20.8422756195068,14.6290111541748,35.4712867736816,0.259276390075684,16.0432777404785,43.6207275390625,0.0978112444281578,7.06638956069946,0.276717275381088,402.347686767578,1.75788176059723
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,4.66622352600098,1.0,7.45358610153198,0.433766335248947,0.566233694553375,140.624435424805,183.569549560547,-0.168652877211571,0.129197433590889,-42.9451141357422,-0.0843264386057854,0.0443972088396549,-27.3381233215332,14.3933076858521,41.7314300537109,0.5,3.0264139175415,0.0,0.0,40.5810012817383,0.500762104988098,324.193969726562,26.362642288208
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,10.7646579742432,0.8998281955719,39.1591377258301,0.460704475641251,0.539295554161072,263.386871337891,308.317749023438,-0.859131753444672,0.733931243419647,-44.9308776855469,-0.0780456811189651,0.0329349376261234,-44.6190757751465,18.8290557861328,63.4481315612793,0.17981643974781,25.7048625946045,57.2686653137207,0.100171774625778,0.768145203590393,0.287738502025604,514.435913085938,2.51503014564514
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,5.28194570541382,0.842821002006531,21.5499305725098,0.747627317905426,0.252372652292252,257.015289306641,86.7593078613281,-0.164042636752129,0.485958963632584,170.255981445312,-0.0364189594984055,0.0446937046945095,-12.5199127197266,15.3645610809326,27.8844738006592,0.553626418113708,10.9320697784424,54.0341567993164,0.157179027795792,14.899486541748,0.335092812776566,289.740447998047,9.08826351165771
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,8.70902919769287,0.883571743965149,48.7018585205078,0.628232538700104,0.371767461299896,366.3701171875,216.805847167969,-0.637865602970123,1.07789945602417,149.564270019531,-0.0547937676310539,0.0256076958030462,-31.9544086456299,14.9337930679321,46.8882026672363,0.198552131652832,28.8141403198242,67.8981552124023,0.11642824858427,1.96212518215179,0.209912270307541,515.27783203125,0.712957441806793
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,26.4327259063721,0.775157332420349,42.2583427429199,0.297619491815567,0.702380478382111,216.916442871094,511.921691894531,-1.7702260017395,0.750097393989563,-295.005249023438,-0.123513005673885,0.0497599318623543,-90.0209884643555,36.2669372558594,126.287925720215,0.124273128807545,22.5016555786133,163.873901367188,0.22484265267849,2.29857158660889,0.187083646655083,564.964233398438,6.51894950866699
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,43.9945373535156,0.562338471412659,47.9651374816895,0.404345095157623,0.595654904842377,337.013671875,496.466613769531,-1.95227551460266,1.32525229454041,-159.452926635742,-0.10771132260561,0.0633297935128212,-89.775260925293,52.7841377258301,142.55940246582,0.105015479028225,26.3548622131348,364.7822265625,0.437661498785019,1.77050709724426,0.160280674695969,468.698028564453,0.0252030566334724
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,37.395565032959,0.826278686523438,66.7185134887695,0.809993088245392,0.190006911754608,669.458923339844,157.040618896484,-0.484550923109055,2.06562423706055,512.418273925781,-0.0489593110978603,0.0547437928617001,-40.4648475646973,45.245719909668,85.710563659668,0.124129474163055,45.4814872741699,143.580596923828,0.173721343278885,0.0,0.0743748992681503,682.9189453125,3.34659123420715
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,5.65778827667236,0.716679573059082,19.7967224121094,0.760520219802856,0.239479795098305,257.29931640625,81.0208435058594,-0.178211852908134,0.565950572490692,176.278472900391,-0.0577768720686436,0.0494300350546837,-19.5470809936523,16.7231769561768,36.2702598571777,0.467983245849609,13.3452768325806,95.8530197143555,0.28332045674324,16.6595401763916,0.294441163539886,242.467132568359,10.6823720932007
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.97882032394409,0.915018677711487,33.5635528564453,0.506366193294525,0.493633806705475,233.835739135742,227.956039428711,-0.709222912788391,0.727515995502472,5.87971162796021,-0.0678005963563919,0.0280364565551281,-31.3097591400146,12.9470052719116,44.256763458252,0.216799408197403,22.3204498291016,39.2436714172363,0.0849813148379326,3.17971348762512,0.208002269268036,422.548095703125,0.183335930109024
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,17.1433849334717,0.785609781742096,42.5415153503418,0.455879926681519,0.544120073318481,305.936828613281,365.153991699219,-1.13113868236542,0.947701513767242,-59.2171478271484,-0.0905376151204109,0.0380657166242599,-60.7589645385742,25.5455532073975,86.3045196533203,0.124809250235558,27.7584838867188,143.87532043457,0.214390233159065,4.75937604904175,0.145843312144279,527.215515136719,0.353166311979294
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.56803274154663,0.571505606174469,26.2359294891357,0.536595523357391,0.463404446840286,196.256530761719,169.487350463867,-0.439538776874542,0.508960485458374,26.7691917419434,-0.0965991839766502,0.0191975776106119,-35.3305587768555,7.02139616012573,42.3519554138184,0.23528091609478,23.884069442749,156.719192504883,0.428494364023209,9.09932422637939,0.185918897390366,209.024688720703,0.0373812131583691
InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,9.7889461517334,0.871823072433472,30.4855155944824,0.619051218032837,0.380948781967163,311.561462402344,191.727203369141,-0.451186865568161,0.733189821243286,119.834251403809,-0.0481572560966015,0.0386457405984402,-24.2370014190674,19.4499626159668,43.6869659423828,0.274749398231506,16.7744846343994,64.5099868774414,0.128176912665367,7.12034130096436,0.239617377519608,438.778686523438,0.85906332731247
InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.79379987716675,0.95555830001831,38.7706871032715,0.615771293640137,0.384228736162186,338.337860107422,211.115921020508,-0.394499629735947,0.632231593132019,127.22191619873,-0.0378933064639568,0.0258158799260855,-20.8206195831299,14.1846332550049,35.0052528381348,0.260456949472427,23.1293125152588,24.4186668395996,0.0444417148828506,4.52468633651733,0.254628509283066,525.035095214844,0.856826364994049
InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,15.8739576339722,0.758322715759277,40.1206893920898,0.666984558105469,0.333015412092209,395.226989746094,197.330917358398,-0.669655561447144,1.34122908115387,197.896072387695,-0.0592999383807182,0.0452088713645935,-35.1386451721191,26.7888736724854,61.9275207519531,0.15619558095932,26.1133117675781,143.207778930664,0.241677284240723,1.59248173236847,0.146454155445099,449.350128173828,2.72201943397522
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,6.6008768081665,1.0,20.6927585601807,0.402883797883987,0.597116231918335,179.245559692383,265.660797119141,-0.612667262554169,0.413376361131668,-86.4152297973633,-0.0676553100347519,0.0333475880324841,-30.1002769470215,14.8365535736084,44.9368286132812,0.112718388438225,12.3072423934937,0.0,0.0,0.63740748167038,0.106836728751659,444.906372070312,2.44490933418274
InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,7.44626092910767,0.929135978221893,32.4683074951172,0.688508987426758,0.311491012573242,289.019073486328,130.756225585938,-0.370817601680756,0.819642424583435,158.262832641602,-0.0423478037118912,0.0422575697302818,-17.7765617370605,17.7386837005615,35.5152473449707,0.253031075000763,18.4716911315918,29.746955871582,0.0708639994263649,3.4280948638916,0.108870349824429,390.0283203125,0.332364052534103
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,11.7585163116455,0.811755299568176,29.5943088531494,0.72453647851944,0.27546352148056,409.255035400391,155.595794677734,-0.409554988145828,1.07722997665405,253.659255981445,-0.0515058003365993,0.0368540287017822,-29.0930938720703,20.8170299530029,49.9101219177246,0.217999920248985,22.6656913757324,106.330184936523,0.188244700431824,7.31969165802002,0.204176470637321,458.520660400391,1.72726905345917
InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,14.8362884521484,0.775736451148987,43.8631019592285,0.534006834030151,0.465993195772171,293.83056640625,256.406921386719,-1.1481522321701,1.3157297372818,37.423641204834,-0.0692941546440125,0.0490032471716404,-38.1282424926758,26.9634246826172,65.091667175293,0.132010400295258,28.9768981933594,123.398216247559,0.224263548851013,1.84215795993805,0.115948215126991,426.839294433594,0.0437569804489613
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,5.44619846343994,0.624446988105774,3.89558601379395,0.624446988105774,0.375553011894226,181.835311889648,109.358840942383,-0.115114949643612,0.191406220197678,72.4764785766602,-0.115114949643612,0.0642285570502281,-33.5208015441895,18.7029800415039,52.2237815856934,1.0,3.14441394805908,109.358840942383,0.375553011894226,109.358840942383,0.347584366798401,181.835311889648,27.6555805206299
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