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

SMILES,BCUTp-1l,BCUTc-1h,BCUTw-1h,Wlambda1.unity,WK.unity,WT.unity,Weta3.unity,Weta1.unity,Weta2.unity,Wnu1.unity,BCUTc-1l,WV.unity,Wnu2.unity,BCUTw-1l,Wlambda3.unity,BCUTp-1h,WA.unity,Wlambda2.unity,WD.unity
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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%2C1-2H3,5.35171270370483,0.316858053207397,34.9688529968262,1.70647799968719,0.290858179330826,19.423225402832,0.541366636753082,0.492004781961441,0.462765753269196,0.0878576040267944,-0.349189281463623,190.293090820312,0.190998151898384,11.9884958267212,14.0069465637207,12.9021329879761,82.1962051391602,3.70980000495911,1.4961371421814
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.18343162536621,0.171827271580696,34.9729766845703,3.75148339060161e-08,0.162481993436813,5.86913633346558,0.489685505628586,0.222215250134468,0.430031776428223,6.39188302287153e-09,-0.356198877096176,14.3947925567627,0.450024008750916,11.9985628128052,3.22788405418396,11.1922044754028,8.52565670013428,2.64125227928162,1.14193248748779
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%2C1H3,5.14125823974609,0.327002555131912,34.9688529968262,1.70549321174622,0.342524409294128,28.269380569458,0.584009647369385,0.52181351184845,0.357853531837463,0.0603300519287586,-0.266990154981613,329.175872802734,0.149637401103973,11.8500003814697,22.3337306976318,10.3049049377441,139.779708862305,4.23015689849854,1.4636766910553
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%2C1-3H3,5.25433588027954,0.231454372406006,15.9959239959717,1.96289396286011,0.271986454725266,15.0167951583862,0.541794955730438,0.286281555891037,0.426682502031326,0.130713239312172,-0.358339577913284,121.229866027832,0.173304811120033,11.8500003814697,10.4514188766479,9.97509002685547,52.8230628967285,2.60248303413391,1.25475907325745
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%2C1-2H3,4.93645620346069,0.227300494909286,34.9688529968262,1.82112169265747,0.128976047039032,17.5409965515137,0.388087332248688,0.495856165885925,0.430874645709991,0.103820875287056,-0.378121942281723,217.612609863281,0.390877723693848,11.8500003814697,8.86349010467529,12.0036182403564,89.3993072509766,6.85638523101807,1.3148181438446
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,4.72395372390747,0.22821244597435,34.9693794250488,2.89112663269043,0.0548772439360619,10.3910055160522,0.440291613340378,0.523564219474792,0.381413668394089,0.278233587741852,-0.382300406694412,85.9169235229492,0.315263420343399,11.9985160827637,4.22397470474243,11.5683069229126,35.5204315185547,3.27590394020081,1.3452695608139
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,3.67474341392517,0.455169320106506,78.91943359375,0.720423579216003,0.190947875380516,8.80629253387451,0.512065947055817,0.399163693189621,0.491250574588776,0.0818078219890594,-0.287688881158829,40.5378646850586,0.330261677503586,11.9988651275635,5.17748785018921,13.0214252471924,20.883358001709,2.90838074684143,1.40248024463654
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%2C1-2H3,4.54064416885376,0.267464101314545,34.969856262207,1.99164998531342,0.230702713131905,15.6809816360474,0.40102019906044,0.368200391530991,0.510563433170319,0.12701053917408,-0.307072520256042,152.35578918457,0.232052505016327,11.8500003814697,10.0505208969116,10.3233079910278,63.8362998962402,3.63881087303162,1.27978408336639
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%29,5.18118906021118,0.366735994815826,34.969856262207,0.863304555416107,0.335071802139282,16.3203277587891,0.543706953525543,0.373697131872177,0.47857928276062,0.0528975017368793,-0.335412532091141,94.322639465332,0.167006775736809,11.9885129928589,12.7314176559448,10.5567970275879,48.0449371337891,2.72560524940491,1.39598333835602
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%2C1-5H3,4.99172258377075,0.299359709024429,31.9720726013184,1.11084520816803,0.22308087348938,16.0212383270264,0.474883526563644,0.302345842123032,0.432301878929138,0.0693357884883881,-0.309417396783829,135.07502746582,0.299889713525772,11.8900003433228,10.1057891845703,9.67841529846191,65.1174545288086,4.80460453033447,1.20953130722046
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.35234975814819,0.102512523531914,31.9730739593506,1.19232189655304,0.308625906705856,13.792181968689,0.506991028785706,0.416859894990921,0.416784137487411,0.0864491164684296,-0.34125080704689,81.2220153808594,0.168716341257095,11.8500003814697,10.2728929519653,12.5554723739624,38.9277648925781,2.32696628570557,1.34063506126404
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%29,6.25758361816406,0.199127539992332,31.9720726013184,,,,,,,,-0.366386115550995,,,11.9962186813354,,11.4480514526367,,,
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%29,6.89796876907349,0.115228086709976,12.1501121520996,1.58825770313342e-08,0.244713023304939,6.84003973007202,0.542462527751923,0.53068733215332,0.537095904350281,2.32200081384804e-09,-0.18704180419445,17.3445720672607,0.340382635593414,11.8500003814697,4.5118088722229,8.88276863098145,10.5045328140259,2.32823085784912,1.61024582386017
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,7.34404706954956,0.097245916724205,14.0040864944458,0.681115448474884,0.247621327638626,10.0029859542847,0.556882560253143,0.345132023096085,0.524310827255249,0.0680912137031555,-0.276660978794098,46.3093185424805,0.268413692712784,11.8999996185303,6.63693237304688,10.3902502059937,24.1690235137939,2.68493819236755,1.4263254404068
InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,5.514732837677,0.303270369768143,78.9193344116211,1.88425588607788,0.115976475179195,15.8994951248169,0.424483388662338,0.494473189115524,0.314057230949402,0.11851042509079,-0.371004849672318,182.318176269531,0.393520951271057,11.8500003814697,7.7584547996521,12.0665073394775,74.9512786865234,6.25678443908691,1.23301386833191
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,3.17193746566772,0.458035498857498,30.973762512207,1.77566277980804,0.183614358305931,10.29931640625,0.477070897817612,0.334112823009491,0.438504695892334,0.172405883669853,-0.319486886262894,67.8959045410156,0.249441638588905,11.996319770813,5.9545750617981,7.28969812393188,30.4329051971436,2.56907844543457,1.24968838691711
InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,3.72172856330872,0.258078664541245,15.995924949646,1.36421358585358,0.127444297075272,13.4418096542358,0.511946260929108,0.408659309148788,0.510355770587921,0.101490326225758,-0.36618372797966,114.888366699219,0.395250618457794,11.9779033660889,6.7647123336792,7.62052345275879,52.4165496826172,5.3128833770752,1.43096137046814
InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,4.73956394195557,0.266078442335129,15.9969291687012,1.71507883071899,0.302188217639923,18.391996383667,0.547691941261292,0.273561745882034,0.484093427658081,0.0932513698935509,-0.307410597801208,162.282333374023,0.170497670769691,11.8900003433228,13.5411252975464,9.98341941833496,71.0643920898438,3.13579273223877,1.30534708499908
InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,6.18343162536621,0.171827271580696,34.9729766845703,2.31744434131542e-06,0.164405807852745,6.0548529624939,0.488711297512054,0.263598620891571,0.420989900827408,3.82741660587271e-07,-0.356198877096176,15.1189851760864,0.447458535432816,11.9985628128052,3.3455548286438,11.1922044754028,9.06411075592041,2.70929574966431,1.17329978942871
InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,4.83738660812378,0.294689565896988,34.9688529968262,1.49859309196472,0.300455272197723,21.0273456573486,0.534681797027588,0.336877584457397,0.430401682853699,0.0712687745690346,-0.36176261305809,208.233612060547,0.194790855050087,11.9961862564087,15.4328184127808,12.3442010879517,92.4774703979492,4.09593439102173,1.30196106433868
InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,4.85228109359741,0.294350326061249,31.9720726013184,3.23003935813904,0.115301087498665,13.6724634170532,0.428519487380981,0.422346770763397,0.302436292171478,0.236244142055511,-0.381221890449524,153.967636108398,0.276687741279602,11.9961957931519,6.65942096710205,12.1847591400146,58.9220504760742,3.78300309181213,1.15330255031586
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,4.88621807098389,0.126113414764404,14.0040864944458,0.416509121656418,0.264587968587875,10.7889432907104,0.536962032318115,0.291911989450455,0.395457148551941,0.0386051833629608,-0.328825294971466,46.2511444091797,0.275277525186539,11.8500003814697,7.40248107910156,9.96251010894775,26.3052387237549,2.9699535369873,1.22433125972748
InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,3.66526317596436,0.41632866859436,19.0004138946533,1.56875967979431,0.241421416401863,15.8900957107544,0.480549663305283,0.481414049863815,0.38535287976265,0.0987256243824959,-0.304261177778244,142.921569824219,0.246045812964439,11.8500003814697,10.4116449356079,11.0307531356812,63.1730537414551,3.90969157218933,1.34731662273407
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,,,,2.17587542533875,0.180349484086037,28.6420745849609,0.319951683282852,0.412228941917419,0.216729789972305,0.0759678035974503,,609.816833496094,0.350232899188995,,16.4348030090332,,222.451171875,10.0313968658447,0.948910415172577
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.69126772880554,0.285609513521194,34.9710578918457,0.219493955373764,0.327385693788528,8.99484157562256,0.559747695922852,0.292109787464142,0.371619284152985,0.02440220490098,-0.329835563898087,26.5492763519287,0.205750197172165,11.9985513687134,6.92465734481812,9.68872833251953,14.7415323257446,1.85069048404694,1.22347676753998
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.17457628250122,0.319439470767975,16.0007839202881,1.05478584766388,0.230899289250374,6.59514713287354,0.545726776123047,0.42641007900238,0.306778877973557,0.159933641552925,-0.393215447664261,23.8355484008789,0.198867306113243,11.9963550567627,4.22880172729492,8.26325798034668,11.3902187347412,1.31155908107758,1.27891576290131
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,4.15986633300781,0.362979084253311,16.0060253143311,0.0848646312952042,0.183817654848099,6.0149450302124,0.559618651866913,0.126591742038727,0.553033769130707,0.014108962379396,-0.331026911735535,15.768967628479,0.407467484474182,11.9886617660522,3.47918581962585,8.4421329498291,9.03037166595459,2.4508945941925,1.23924422264099
InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,,,,1.98956274986267,0.165689453482628,13.0960235595703,0.403466612100601,0.338176161050797,0.395089358091354,0.151921138167381,,118.692726135254,0.293826252222061,,7.25850534439087,,50.0274085998535,3.84795570373535,1.13673210144043
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InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.52943229675293,0.111129604279995,34.9688529968262,0.00871487241238356,0.233814999461174,5.24596357345581,0.476951628923416,0.278970092535019,0.495244443416595,0.00166125281248242,-0.302465289831161,11.6174974441528,0.353252083063126,11.8500003814697,3.38410115242004,8.33563137054443,6.31688117980957,1.85314762592316,1.25116610527039
InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,13.6504907608032,0.138920307159424,126.907501220703,3.7990757206785e-09,0.235394939780235,4.06244707107544,0.738990128040314,0.666889488697052,0.666666686534882,9.351692753512e-10,-0.104324869811535,7.83075475692749,0.352806746959686,11.9989471435547,2.62918853759766,20.1363143920898,3.76830744743347,1.43325877189636,2.0725462436676
InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,4.45151567459106,0.294083684682846,15.9969234466553,1.10080981254578,0.375949293375015,14.3028583526611,0.533483505249023,0.284225314855576,0.412008941173553,0.0769643187522888,-0.349864095449448,60.5564765930176,0.0884366258978844,11.8500003814697,11.9371519088745,9.42935943603516,29.6322040557861,1.26489651203156,1.22971773147583
InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,,,,1.95233380794525,0.279933929443359,18.0705814361572,0.435037761926651,0.366665452718735,0.510428726673126,0.108039349317551,,175.819763183594,0.185382068157196,,12.7682857513428,,74.2414703369141,3.34996175765991,1.31213200092316
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InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,,,,1.84431064128876,0.216242387890816,11.6517915725708,0.423740535974503,0.388436913490295,0.436065852642059,0.158285573124886,,82.5661010742188,0.220057904720306,,7.24341249465942,,36.6606521606445,2.56406879425049,1.24824333190918
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InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,5.98864841461182,0.36947101354599,31.9748306274414,0.858068466186523,0.305910646915436,11.0338716506958,0.567252159118652,0.276107043027878,0.461134314537048,0.0777667686343193,-0.273743838071823,50.1172828674316,0.18101903796196,11.9989995956421,8.17846202850342,11.9389743804932,25.0667114257812,1.99734079837799,1.3044935464859
InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,5.01649141311646,0.265848010778427,15.9969320297241,1.31937170028687,0.368157923221588,25.145191192627,0.501408517360687,0.512902736663818,0.439017981290817,0.0524701364338398,-0.360713720321655,205.636306762695,0.123319305479527,11.8900003433228,20.7249336242676,9.88460922241211,95.700798034668,3.10088753700256,1.453329205513
InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.77382135391235,0.0834903791546822,34.9693794250488,3.47518680499093e-10,0.244198799133301,2.08429956436157,0.634453892707825,0.59637188911438,0.567934691905975,1.66731642381457e-10,-0.193793177604675,3.0606415271759,0.341068267822266,11.998706817627,1.37341105937958,5.86817216873169,0.976341962814331,0.710888385772705,1.79876053333282
InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,4.86093854904175,0.288002103567123,34.9693794250488,1.84662318229675,0.2994724214077,17.7387619018555,0.575583219528198,0.397438257932663,0.436691284179688,0.1041010171175,-0.352498441934586,154.228912353516,0.163269102573395,11.9985237121582,12.9959478378296,12.1786966323853,66.9855499267578,2.89619183540344,1.40971279144287
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,5.12747764587402,0.26398441195488,15.9959239959717,2.04194402694702,0.130812913179398,11.3142747879028,0.46223446726799,0.47510176897049,0.33573967218399,0.180475026369095,-0.345643043518066,91.8925247192383,0.311774432659149,11.8500003814697,5.74482917785645,12.5015048980713,39.1984710693359,3.52750134468079,1.27307593822479
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.8744969367981,0.440131902694702,34.9710578918457,0.595360994338989,0.025816785171628,2.25077795982361,0.400010496377945,0.369530647993088,0.400003612041473,0.264513432979584,-0.168993905186653,4.32933235168457,0.367730855941772,11.999472618103,0.827736437320709,8.39384937286377,1.67067193984985,0.827680468559265,1.16954469680786
InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.56511473655701,0.436830848455429,19.0012550354004,0.68794572353363,0.321367889642715,12.466534614563,0.641086578369141,0.205788463354111,0.472247689962387,0.0551833994686604,-0.335421353578568,57.1406936645508,0.182992741465569,11.9974451065063,9.4973030090332,8.81563472747803,29.7690887451172,2.28128528594971,1.31912279129028
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,5.18894386291504,0.300952553749084,31.9730739593506,1.73093831539154,0.107805646955967,10.3894710540771,0.527321457862854,0.451753675937653,0.481764137744904,0.166605055332184,-0.310874938964844,75.4870223999023,0.356320738792419,11.8900003433228,4.9565486907959,11.2482538223267,33.3364524841309,3.701984167099,1.46083927154541
InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,5.05576229095459,0.30301359295845,34.969856262207,1.55398762226105,0.14181312918663,13.8843622207642,0.410999417304993,0.516956567764282,0.364847630262375,0.111923582851887,-0.371003687381744,127.096855163574,0.365658909082413,11.8500003814697,7.25343370437622,11.7646942138672,55.9865036010742,5.07694053649902,1.29280364513397
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,4.41748332977295,0.358372956514359,31.9726791381836,1.40793716907501,0.201771721243858,8.31144523620605,0.646952390670776,0.375332176685333,0.444358348846436,0.16939739882946,-0.348336189985275,40.9002113342285,0.228240311145782,11.9985370635986,5.00650119781494,8.37500381469727,19.2170715332031,1.8970068693161,1.4666428565979
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%29,3.6125431060791,0.416929841041565,34.9688529968262,1.03255879878998,0.338831961154938,15.5255422592163,0.556563258171082,0.330795645713806,0.418011456727982,0.06650710105896,-0.35851177573204,87.566291809082,0.148383602499962,11.9974088668823,12.189248085022,9.57289028167725,43.0456657409668,2.30373597145081,1.30537033081055
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%29,4.77080821990967,0.283342331647873,15.995922088623,0.37995982170105,0.271418571472168,11.5985240936279,0.504502236843109,0.298373013734818,0.403323143720627,0.0327593237161636,-0.325481712818146,50.967945098877,0.272015929222107,11.8500003814697,8.0635814666748,9.70891571044922,29.703067779541,3.15498352050781,1.20619833469391
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.88618183135986,0.208271309733391,34.9688529968262,4.00030586433786e-09,0.147544637322426,4.33078670501709,0.444291889667511,0.408221423625946,0.524330496788025,9.23690401943844e-10,-0.163073256611824,9.00276756286621,0.469940483570099,11.8500003814697,2.29557466506958,8.22186851501465,4.67198085784912,2.03521180152893,1.37684381008148
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%29,5.57485389709473,0.147718459367752,14.0106678009033,1.04585886001587,0.257408142089844,11.4870700836182,0.455709755420685,0.429052621126175,0.438775241374969,0.091046616435051,-0.314211636781693,64.8537826538086,0.232409194111824,11.994384765625,7.7715106010437,10.8326835632324,31.6676425933838,2.66970086097717,1.32353758811951
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%2C1-2H3,4.53281450271606,0.368225365877151,34.9688529968262,1.08658194541931,0.347503840923309,12.5150146484375,0.551519572734833,0.241892486810684,0.397591382265091,0.0868222638964653,-0.356752663850784,55.2666664123535,0.116505958139896,11.8500003814697,9.97035884857178,10.0298566818237,26.9554462432861,1.45807373523712,1.19100344181061
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,3.93399167060852,0.350129157304764,34.9710578918457,0.891777873039246,0.205301478505135,7.93279409408569,0.55701607465744,0.305280119180679,0.474018275737762,0.112416617572308,-0.37572768330574,34.4847221374512,0.280514746904373,11.9985990524292,4.81575012207031,10.640721321106,16.9953460693359,2.22526574134827,1.33631443977356
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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,,,,2.12070679664612,0.222843289375305,12.3437538146973,0.457178920507431,0.484039098024368,0.467883557081223,0.171804040670395,,93.3019256591797,0.197738245129585,,7.7822151184082,,40.6751670837402,2.44083213806152,1.40910160541534
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.95733261108398,0.0673320740461349,14.0030784606934,0.211562722921371,0.232309356331825,8.0837926864624,0.659164190292358,0.275463670492172,0.584233522415161,0.0261712204664946,-0.302248537540436,26.5891857147217,0.33074963092804,11.8900003433228,5.19851875305176,8.58035278320312,15.5648097991943,2.67371153831482,1.51886141300201
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,3.84999990463257,0.483373016119003,34.9701538085938,0.453097850084305,0.0618805289268494,2.01985883712769,0.400000005960464,0.400000005960464,0.802337884902954,0.224321529269218,-0.160444676876068,3.61685109138489,0.359837770462036,11.999472618103,0.839939534664154,6.35020112991333,1.32038223743439,0.726821482181549,1.60233795642853
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,6.18669652938843,0.145695671439171,34.970157623291,1.42200219631195,0.126476138830185,12.3828115463257,0.417641341686249,0.363210618495941,0.379349261522293,0.114836774766445,-0.375481575727463,99.4037933349609,0.383195042610168,11.9985122680664,6.21577739715576,12.9955682754517,45.0803565979004,4.74503183364868,1.16020119190216
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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%2C1-9H3,5.06748485565186,0.278878808021545,16.0034332275391,5.17728090286255,0.219574376940727,39.5244140625,0.235525041818619,0.434854656457901,0.492294043302536,0.130989447236061,-0.378592997789383,1684.98803710938,0.242911383509636,11.9966011047363,24.7462024688721,11.9017601013184,415.411285400391,9.60092926025391,1.16267371177673
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,4.56293106079102,0.267379373311996,15.9969329833984,1.77559792995453,0.354748368263245,21.8953113555908,0.516119003295898,0.434347331523895,0.327444434165955,0.081094890832901,-0.310023665428162,178.404052734375,0.112573958933353,11.8900003433228,17.6548709869385,9.82939720153809,79.2409896850586,2.46484184265137,1.27791082859039
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,4.62959051132202,0.156628549098969,34.9701538085938,7.97232946325721e-09,0.189338207244873,5.47709178924561,0.440794140100479,0.345585465431213,0.432374507188797,1.45557710329314e-09,-0.256140053272247,12.7559680938721,0.414215713739395,11.9985513687134,3.20839428901672,9.63638687133789,7.27887630462646,2.26869750022888,1.21875405311584
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,8.47373390197754,0.260111182928085,34.9739570617676,1.69628620147705,0.131717368960381,7.00855731964111,0.509056866168976,0.408862233161926,0.402602821588516,0.24203072488308,-0.166057482361794,32.8048477172852,0.249012768268585,11.9985237121582,3.56705069541931,15.5414514541626,15.2364206314087,1.74522018432617,1.32052195072174
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,6.19046831130981,0.29090541601181,31.9733581542969,0.0747725665569305,0.378635853528976,11.4218988418579,0.483356446027756,0.095233328640461,0.45476034283638,0.00654642190784216,-0.272828996181488,30.5187816619873,0.1552724391222,11.998556137085,9.57362079620361,11.5028448104858,17.8273277282715,1.77350616455078,1.03335011005402
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,7.10049629211426,0.259139686822891,78.91943359375,0.523782789707184,0.0482974871993065,2.18146896362305,0.552284061908722,0.41874435544014,0.400000005960464,0.240105554461479,-0.129896730184555,4.0942530632019,0.362164467573166,11.9998188018799,0.867635607719421,10.7978801727295,1.55374360084534,0.790050566196442,1.37102842330933
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%29,5.2450704574585,0.209974110126495,34.9693794250488,0.839661836624146,0.206198692321777,11.3032789230347,0.55907142162323,0.331886351108551,0.433443814516068,0.0742847993969917,-0.262828797101974,65.474494934082,0.317450284957886,11.9985437393188,6.87538766860962,9.27312564849854,33.4563636779785,3.58822894096375,1.32440161705017
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%2C1-2H3,4.81477165222168,0.306629747152328,34.9710578918457,1.45066976547241,0.30496820807457,16.6570243835449,0.492770969867706,0.463246673345566,0.355249464511871,0.0870905667543411,-0.34965580701828,125.73494720459,0.172951832413673,11.998514175415,12.3254919052124,13.2532892227173,57.567455291748,2.88086318969727,1.31126713752747
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%2C1H2,6.51899480819702,0.260110318660736,34.9739608764648,1.70467555522919,0.141183227300644,7.13023519515991,0.520568013191223,0.395219296216965,0.416698962450027,0.239077046513557,-0.368371039628983,33.5449600219727,0.239345327019691,11.9985237121582,3.71897125244141,15.5097017288208,15.5955715179443,1.70658838748932,1.33248627185822
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,5.4026575088501,0.104480937123299,34.9693794250488,0.846830725669861,0.294980019330978,8.3079662322998,0.595220863819122,0.398427426815033,0.556790053844452,0.101929970085621,-0.349392712116241,30.5052680969238,0.171429991722107,11.9985771179199,6.03690099716187,8.78575325012207,14.9162826538086,1.42423462867737,1.55043828487396
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.82492971420288,0.261169403791428,31.9720706939697,1.22812831401825,0.282833874225616,10.0154218673706,0.52340966463089,0.45467820763588,0.484834671020508,0.122623726725578,-0.267496585845947,47.3134841918945,0.166931092739105,11.8999996185303,7.11540794372559,9.94882488250732,22.6880702972412,1.6718852519989,1.4629225730896
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%29,5.41362619400024,0.113158449530602,34.9701538085938,0.656946182250977,0.158916518092155,3.23549818992615,0.569495618343353,0.496183305978775,0.462885737419128,0.203043282032013,-0.213894069194794,7.31018161773682,0.251734703779221,11.9986352920532,1.76406478881836,8.06100273132324,3.13077783584595,0.814487099647522,1.52856469154358
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%2C1-3H3,5.35697031021118,0.249142155051231,34.9688529968262,1.01947891712189,0.25433275103569,19.4086570739746,0.543963491916656,0.39757838845253,0.39320781826973,0.0525270216166973,-0.374810844659805,178.846664428711,0.275029301643372,11.9884510040283,13.0512285232544,10.8421058654785,88.414176940918,5.33794975280762,1.33474969863892
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%2C2-4H3,4.47524547576904,0.306163907051086,31.9720726013184,1.80623245239258,0.266626238822937,20.1862773895264,0.602612972259521,0.38479295372963,0.169687494635582,0.0894782394170761,-0.339600950479507,228.00373840332,0.221686765551567,11.8900003433228,13.9050140380859,10.2475137710571,95.4239959716797,4.47503042221069,1.15709340572357
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%2C1-3H3,4.92759943008423,0.316287159919739,34.9688529968262,0.406503707170486,0.345166206359863,19.0708713531494,0.559436023235321,0.172442376613617,0.506912171840668,0.021315423771739,-0.30944961309433,101.809036254883,0.185129642486572,11.8500003814697,15.1337842941284,10.135853767395,61.0182266235352,3.53058385848999,1.23879051208496
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%2C1-2H3,4.40619993209839,1.11049997806549,34.9688987731934,1.2420871257782,0.36830198764801,26.7265605926514,0.583290278911591,0.363719254732132,0.428839474916458,0.0464738868176937,0.889999985694885,228.864349365234,0.129123479127884,11.8900003433228,22.033447265625,8.66629981994629,107.691947937012,3.45102643966675,1.37584900856018
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%2C1-3H3,5.09803342819214,0.110870480537415,34.9701538085938,0.395290672779083,0.164730563759804,2.48569512367249,0.514665007591248,0.5,0.80521833896637,0.159026205539703,-0.214484810829163,4.68497085571289,0.287999719381332,11.998706817627,1.37452507019043,6.81075191497803,1.81031179428101,0.715879559516907,1.81988334655762
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%2C1-5H3,4.98966073989868,0.293621063232422,15.9969387054443,2.43314075469971,0.251649588346481,29.2636184692383,0.226935267448425,0.358133524656296,0.371084898710251,0.0831455886363983,-0.312450170516968,582.206970214844,0.247988298535347,11.8900003433228,19.5734424591064,13.1529150009155,207.327484130859,7.25703477859497,0.956153690814972
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,4.79400968551636,0.297480672597885,31.9734268188477,1.11927390098572,0.330072551965714,15.3706932067871,0.627475500106812,0.338204562664032,0.554631412029266,0.0728186964988708,-0.312517106533051,90.8625946044922,0.153751239180565,11.9984607696533,11.8881559371948,10.7445840835571,44.0460815429688,2.36326313018799,1.52031147480011
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,4.93019866943359,0.104167252779007,15.9949197769165,0.734148383140564,0.349539399147034,16.5263137817383,0.594099104404449,0.312454968690872,0.388088941574097,0.0444229952991009,-0.347041964530945,87.255989074707,0.156191140413284,11.8500003814697,13.210901260376,8.78825092315674,45.6946144104004,2.58126378059387,1.29464304447174
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,7.07958555221558,0.26024717092514,34.9749450683594,1.56402575969696,0.0955183282494545,6.55962514877319,0.469112575054169,0.345313906669617,0.443915128707886,0.238432183861732,-0.366466343402863,29.6653823852539,0.300876706838608,11.9985313415527,3.02196097373962,15.5745115280151,13.7775039672852,1.97363841533661,1.25834155082703
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,4.75880908966064,0.155949324369431,15.9949169158936,0.998739659786224,0.17268779873848,6.52376937866211,0.495711207389832,0.348084717988968,0.406820327043533,0.153092414140701,-0.294357568025589,25.624813079834,0.28332382440567,11.8999996185303,3.67669034004211,9.56506633758545,12.3138380050659,1.84833943843842,1.25061631202698
InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,4.69465160369873,0.114253610372543,15.9949169158936,0.255767226219177,0.340979695320129,8.58307456970215,0.462400734424591,0.174404233694077,0.434798628091812,0.0297990217804909,-0.348693430423737,23.9967002868652,0.182228043675423,11.8500003814697,6.76323080062866,7.47901391983032,12.7080659866333,1.56407690048218,1.07160353660583
InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,4.37999153137207,0.372496455907822,31.9730739593506,2.0181930065155,0.204799026250839,12.1288919448853,0.560268402099609,0.395103991031647,0.374228924512863,0.166395485401154,-0.348567008972168,93.7082443237305,0.227205812931061,11.9962921142578,7.35494422912598,9.95218276977539,40.6737632751465,2.75575470924377,1.32960140705109
InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.05078554153442,0.315388888120651,31.9735298156738,2.06073689460754,0.14349938929081,33.2359046936035,0.402302294969559,0.393051981925964,0.436549156904221,0.0620033368468285,-0.302183538675308,830.678283691406,0.413330793380737,11.9989995956421,17.437744140625,12.9707698822021,303.793487548828,13.7374229431152,1.23190343379974
InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,3.17628955841064,0.347608089447021,30.973762512207,1.12974214553833,0.230689957737923,7.22720861434937,0.469588160514832,0.497770220041275,0.511837065219879,0.15631790459156,-0.34190246462822,28.5721302032471,0.202762141823769,11.9887399673462,4.63206195831299,7.51550626754761,13.6764087677002,1.46540439128876,1.47919547557831
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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,,,,0.735114455223083,0.375853717327118,12.4444379806519,0.582897126674652,0.378778666257858,0.410138517618179,0.0590717270970345,,44.9227180480957,0.106456644833088,,10.3845310211182,,22.365047454834,1.32479310035706,1.37181437015533
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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%29,2.97610688209534,0.373228877782822,31.9720726013184,1.98953700065613,0.209112972021103,19.8505859375,0.400627315044403,0.256251245737076,0.279012143611908,0.100225605070591,-0.33505117893219,262.797668457031,0.287623763084412,11.9974021911621,12.1515483856201,12.2582035064697,104.914482116699,5.70949983596802,0.935890734195709
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%2C1-2H3,3.82022762298584,0.432591557502747,34.9688529968262,2.13589572906494,0.319580048322678,25.5355396270752,0.597501277923584,0.418400913476944,0.463179647922516,0.0836440473794937,-0.31004136800766,319.190399169922,0.156915888190269,11.8500003814697,19.3927116394043,10.1149215698242,127.684471130371,4.0069317817688,1.47908174991608
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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%29,4.02648639678955,0.307406902313232,34.9708557128906,0.25397127866745,0.270438373088837,8.91200637817383,0.532728791236877,0.233632624149323,0.499604791402817,0.0284976549446583,-0.348562806844711,30.2950172424316,0.27758452296257,11.9962692260742,6.18419981002808,9.89486026763916,17.4975833892822,2.47383499145508,1.26596617698669
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%2C1-2H3,4.40750312805176,0.291034936904907,34.9688529968262,1.46348667144775,0.287848174571991,28.812915802002,0.411401391029358,0.302291214466095,0.471191495656967,0.0507927313446999,-0.332375556230545,409.210571289062,0.232076361775398,11.9882946014404,20.6626319885254,9.15907955169678,178.192352294922,6.68679666519165,1.1848840713501
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.47937107086182,0.055537972599268,14.003077507019,0.926554977893829,0.0777062252163887,4.53125810623169,0.493608266115189,0.467580705881119,0.47390404343605,0.204480737447739,-0.327500313520432,14.0688428878784,0.358577609062195,11.8999996185303,1.97989523410797,7.64375829696655,6.55690479278564,1.62480771541595,1.43509304523468
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%29,5.70984888076782,0.431815057992935,31.9728298187256,0.981139540672302,0.272543519735336,12.8719720840454,0.538916945457458,0.520789325237274,0.443781465291977,0.0762229412794113,-0.302514046430588,76.465446472168,0.227052360773087,11.9989995956421,8.96822071075439,9.33657169342041,37.8771896362305,2.92261147499084,1.50348770618439
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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%2C1-3H3,4.95053386688232,0.106190234422684,15.9969339370728,4.48861074447632,0.0801780521869659,18.920524597168,0.415233939886093,0.35468852519989,0.330561488866806,0.237234994769096,-0.375221908092499,362.685913085938,0.32252761721611,11.8500003814697,8.32952308654785,10.6052083969116,115.609252929688,6.10239171981812,1.10048389434814
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,,,,0.00563897704705596,0.268956184387207,6.79096174240112,0.522872805595398,0.224298626184464,0.432334572076797,0.000830365053843707,,16.6882705688477,0.307228058576584,,4.6989483833313,,9.84202671051025,2.08637404441833,1.17950594425201
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InChI%3D1S%2FCClN%2Fc2-1-3,3.54049777984619,0.302242338657379,34.9693794250488,1.6813219364013e-18,0.5,1.26301372051239,0.666666686534882,131144351744.0,0.666667103767395,1.33119851018899e-18,-0.235854759812355,1.26301372051239,3.62096019834723e-10,11.999472618103,1.26301372051239,4.73336553573608,5.77616898755906e-10,4.57332227643548e-10,131144351744.0
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%2C11H2,4.02684164047241,0.181712776422501,27.9769287109375,,,,,,,,-0.239387154579163,,,11.8999996185303,,10.3167581558228,,,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,5.47908926010132,0.0922131165862083,12.1500825881958,1.00577509403229,0.20180706679821,7.65479850769043,0.394401788711548,0.537136614322662,0.481378346681595,0.131391435861588,-0.207942187786102,33.1894798278809,0.266199141740799,11.8500003814697,4.61132287979126,8.29837989807129,16.0839195251465,2.03770089149475,1.41291677951813
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%2C1-3H3,4.66649532318115,0.276655465364456,34.9688529968262,3.40077424049377,0.189708828926086,18.0004482269287,0.198529154062271,0.496122032403946,0.533036649227142,0.188927188515663,-0.314977467060089,255.575897216797,0.224794372916222,11.8900003433228,10.5532751083374,11.6478357315063,92.3529663085938,4.04639959335327,1.22768783569336
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%29,4.54413080215454,0.2809077501297,31.9720726013184,0.7472904920578,0.329453736543655,17.3474388122559,0.554412424564362,0.321175634860992,0.400890111923218,0.0430778563022614,-0.325772821903229,104.631416320801,0.184317141771317,11.8500003814697,13.4027185440063,10.9915037155151,55.2593955993652,3.19743061065674,1.27647817134857
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%29,4.67842674255371,0.242324516177177,34.970157623291,0.728612124919891,0.350757420063019,12.4608926773071,0.570197641849518,0.440575122833252,0.552202999591827,0.0584719069302082,-0.333910256624222,51.2202606201172,0.140518203377724,11.9985370635986,9.98129844665527,9.74935722351074,26.0253582000732,1.7509822845459,1.5629757642746
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,5.44846248626709,0.0834553688764572,15.9979438781738,0.957351744174957,0.18546287715435,8.55023193359375,0.501526236534119,0.466979563236237,0.274096637964249,0.111967921257019,-0.417630910873413,41.3603820800781,0.307414919137955,11.9962491989136,4.96441173553467,9.46119403839111,20.3178577423096,2.62846875190735,1.24260246753693
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%2C1-2H3,5.01833963394165,0.299434274435043,34.971061706543,1.74279832839966,0.143275856971741,12.5331506729126,0.479280769824982,0.333910316228867,0.408632189035416,0.139055088162422,-0.309416651725769,107.377311706543,0.336577087640762,11.9985370635986,6.57198095321655,9.89137744903564,46.5284614562988,4.21837139129639,1.22182333469391
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%29,3.78590226173401,0.437464028596878,19.0012588500977,2.25317430496216,0.20324781537056,16.0796394348145,0.392036229372025,0.47153627872467,0.410190463066101,0.140125915408134,-0.344735622406006,177.130172729492,0.255543649196625,11.9973917007446,9.71741485595703,9.71243476867676,71.0827713012695,4.10904979705811,1.27376294136047
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%29,4.51713180541992,0.326115548610687,34.9688529968262,1.23986411094666,0.362223148345947,15.2439994812012,0.540557861328125,0.38263726234436,0.393066078424454,0.0813345685601234,-0.344065010547638,76.1014709472656,0.102367907762527,11.8500003814697,12.4436388015747,8.91384029388428,36.7814788818359,1.56049633026123,1.31626117229462
InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.30563831329346,0.152118429541588,31.9720726013184,0.79281485080719,0.136388584971428,14.5368146896362,0.479074984788895,0.405437350273132,0.351567000150681,0.0545384138822556,-0.284390568733215,109.415008544922,0.430276811122894,11.8900003433228,7.48914575576782,10.9997568130493,57.7399635314941,6.25485420227051,1.23607933521271
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%2C1-5H3,4.61805820465088,0.279260575771332,15.9979314804077,2.23412036895752,0.0999121814966202,11.7171459197998,0.422299951314926,0.447819977998734,0.41638919711113,0.190671026706696,-0.374831587076187,103.912200927734,0.342779397964478,11.8900003433228,5.46662950515747,11.2283430099487,43.1423721313477,4.01639652252197,1.28650915622711
InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,4.67467164993286,0.283323168754578,15.9959230422974,1.14130103588104,0.287812173366547,13.9812097549438,0.53059858083725,0.417973458766937,0.394743621349335,0.0816310569643974,-0.325512439012527,89.0511779785156,0.201286047697067,11.9934053421021,10.0256862640381,8.82687091827393,42.8687133789062,2.81422257423401,1.34331572055817
InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,3.64516091346741,0.392335653305054,34.9688529968262,1.28748500347137,0.329342901706696,16.1005954742432,0.602408051490784,0.510112285614014,0.436040878295898,0.0799650549888611,-0.296695500612259,102.770805358887,0.147577747702599,11.8900003433228,12.4370203018188,10.037389755249,48.6231307983398,2.37608957290649,1.5485612154007
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%2C13H2,5.31536197662354,0.128456085920334,34.9688529968262,1.21101403236389,0.150461003184319,15.4072256088257,0.404557704925537,0.459822028875351,0.38511461019516,0.0786003917455673,-0.289559066295624,141.180786132812,0.387451589107513,11.8500003814697,8.22665786743164,12.5454902648926,66.3012924194336,5.96955442428589,1.24949431419373
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%29,5.64162874221802,0.132808655500412,15.9949197769165,1.96012568473816,0.158984079957008,13.7975931167603,0.441970258951187,0.387504309415817,0.336722642183304,0.142062857747078,-0.362327843904495,133.070068359375,0.312625050544739,11.9883184432983,7.52399492263794,11.7221927642822,55.6574745178223,4.31347322463989,1.16619718074799
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.09210109710693,0.144404903054237,34.9701538085938,0.454014092683792,0.345036029815674,10.043176651001,0.561809122562408,0.277625113725662,0.391108214855194,0.0452062264084816,-0.348026484251022,33.1782646179199,0.161412388086319,11.9985370635986,7.96806907653809,9.72548866271973,17.2705955505371,1.62109303474426,1.23054254055023
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%2C1-3H3,3.60817074775696,0.436831027269363,19.0012626647949,1.88521182537079,0.193280279636383,26.2625675201416,0.527248740196228,0.461791634559631,0.0634994581341743,0.0717832297086716,-0.31399068236351,468.794982910156,0.337176382541656,11.9973793029785,15.52223777771,10.4196319580078,183.40771484375,8.85511779785156,1.05253982543945
InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,5.20491313934326,0.150239497423172,15.9979457855225,1.442911028862,0.223167181015015,13.0133447647095,0.452314615249634,0.422982722520828,0.507873296737671,0.110879331827164,-0.400744020938873,97.1065216064453,0.258231103420258,11.9962329864502,8.20998382568359,9.86914920806885,44.284351348877,3.36045026779175,1.38317060470581
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,5.75915718078613,0.158499091863632,14.0060968399048,0.0731631517410278,0.306514292955399,10.3413324356079,0.53553694486618,0.0738805085420609,0.506038188934326,0.00707482825964689,-0.278246968984604,32.4596557617188,0.250906109809875,11.8500003814697,7.67346525192261,10.1422071456909,20.6616191864014,2.59470343589783,1.11545562744141
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,6.35272932052612,0.262066811323166,34.9710578918457,1.51395118236542,0.247360959649086,12.2102527618408,0.415729433298111,0.536692917346954,0.525006413459778,0.123990155756474,-0.267477780580521,81.3111038208008,0.212861895561218,11.9985313415527,8.09720420837402,11.4030170440674,37.2391052246094,2.59909772872925,1.47742879390717
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,6.6029167175293,0.206400826573372,34.970157623291,0.103632345795631,0.415316045284271,19.0889549255371,0.616986513137817,0.160784438252449,0.443157076835632,0.00542891724035144,-0.176254794001579,59.4002571105957,0.107483007013798,11.9985179901123,16.9335842132568,10.106162071228,36.7107734680176,2.05173826217651,1.22092807292938
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,,,,2.22968769073486,0.393495738506317,45.9569396972656,0.11555639654398,0.424867451190948,0.364721417427063,0.0485168844461441,,690.60546875,0.0934887900948524,,39.430793762207,,266.910919189453,4.29645919799805,0.905145287513733
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%2C1-2H3,5.06014823913574,0.266152799129486,34.969856262207,2.01568865776062,0.139769032597542,14.9461603164673,0.489289253950119,0.253447651863098,0.390111356973648,0.134863302111626,-0.31130176782608,161.950073242188,0.345444649457932,11.8500003814697,7.76740074157715,10.233847618103,66.1674499511719,5.1630711555481,1.13284826278687
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%2C1-3H3,6.07253122329712,0.091820053756237,34.9688529968262,1.62882924079895,0.211572274565697,13.2494010925293,0.418078392744064,0.449658215045929,0.413472652435303,0.122936062514782,-0.387405514717102,106.484016418457,0.261634230613708,11.9943323135376,8.15407466888428,11.566554069519,47.1940040588379,3.46649694442749,1.28120923042297
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%2C6H2,6.35423755645752,0.212177783250809,34.970157623291,1.56539642810822,0.138710737228394,11.3478708267212,0.530325412750244,0.436345517635345,0.43582683801651,0.137946262955666,-0.342840045690536,85.5212860107422,0.343772739171982,11.9985237121582,5.88138580322266,11.0431432723999,38.2572593688965,3.90108871459961,1.4024977684021
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,,,,0.891171395778656,0.302345037460327,13.7740459442139,0.534504771232605,0.253047406673431,0.507558465003967,0.0646993219852448,,77.7970962524414,0.198840618133545,,10.1440343856812,,39.2637367248535,2.73883986473083,1.29511058330536
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.02743482589722,0.261421263217926,31.9720726013184,1.39454782009125,0.226424425840378,11.2943363189697,0.497322261333466,0.553386151790619,0.399540901184082,0.123473197221756,-0.26749187707901,71.9193344116211,0.241294234991074,11.8900003433228,7.17453002929688,10.7589454650879,33.3581771850586,2.72525811195374,1.45024931430817
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,6.52099990844727,0.27433830499649,78.9185180664062,0.479559868574142,0.0446023270487785,2.12405514717102,0.343082278966904,0.403909802436829,0.400000005960464,0.225775614380836,-0.125714510679245,3.91279029846191,0.381421267986298,11.9998188018799,0.834335446357727,9.64176177978516,1.46457898616791,0.810159802436829,1.1469920873642
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,6.24336957931519,0.336946785449982,34.9720077514648,0.289995789527893,0.237647280097008,6.12447738647461,0.596811354160309,0.142854079604149,0.43698838353157,0.0473502948880196,-0.227811336517334,17.3318996429443,0.302453339099884,11.9985628128052,3.98211288452148,11.7168521881104,9.06831550598145,1.85236847400665,1.17665386199951
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,5.13904190063477,0.375433027744293,31.9743118286133,2.31890296936035,0.215350210666656,14.1940145492554,0.388138920068741,0.424968540668488,0.465949803590775,0.16337189078331,-0.243695974349976,131.41242980957,0.216161146759987,11.9984607696533,8.80691719055176,10.3209218978882,54.5585670471191,3.06819462776184,1.279057264328
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.4155216217041,0.295562505722046,15.9987030029297,0.213115468621254,0.300882071256638,8.25915050506592,0.545561134815216,0.288442105054855,0.418327867984772,0.0258035566657782,-0.38532742857933,24.5423831939697,0.239687010645866,11.9962921142578,6.06642389297485,8.44675636291504,13.723895072937,1.97961115837097,1.25233113765717
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,5.93843698501587,0.286561369895935,34.9710578918457,0.44995790719986,0.0434786640107632,2.06958723068237,0.39999982714653,0.38537535071373,0.399998277425766,0.217414334416389,-0.14991594851017,3.74923419952393,0.391280770301819,11.9994735717773,0.80983954668045,8.48476219177246,1.38456475734711,0.809789657592773,1.1853734254837
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%29,5.72628784179688,0.24744288623333,31.9720726013184,1.32010686397552,0.272578418254852,15.0117979049683,0.551823496818542,0.377958059310913,0.48276287317276,0.0879379585385323,-0.302525997161865,111.517539978027,0.215290814638138,11.8500003814697,10.459789276123,11.4853992462158,51.879508972168,3.23190212249756,1.41254436969757
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%2C1-4H3,4.07895708084106,0.433998107910156,31.9730739593506,1.22411108016968,0.16595034301281,14.897047996521,0.412149786949158,0.37467360496521,0.470744878053665,0.0821713879704475,-0.282065600156784,131.064056396484,0.363228142261505,11.9974021911621,8.26190948486328,12.4830102920532,61.4426116943359,5.41102743148804,1.25756824016571
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,7.54407739639282,0.146525427699089,34.9739570617676,0.782760500907898,0.0826964005827904,5.44568061828613,0.430582135915756,0.361065834760666,0.496779829263687,0.143739700317383,-0.204267740249634,18.7735481262207,0.412665098905563,11.9985628128052,2.41567778587341,11.6940746307373,9.07856369018555,2.24724245071411,1.28842782974243
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%29,6.09434652328491,0.269289463758469,34.9688529968262,1.34588956832886,0.303365111351013,17.3777275085449,0.538891315460205,0.426205366849899,0.451236426830292,0.0774491205811501,-0.335365861654282,135.511672973633,0.184730738401413,11.8999996185303,12.8216371536255,12.5620927810669,62.7371025085449,3.21020030975342,1.41633307933807
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%29,4.28995609283447,0.262588202953339,15.9987077713013,1.19348478317261,0.343655854463577,13.8199281692505,0.556915462017059,0.423858106136322,0.393978714942932,0.0863596946001053,-0.34249871969223,69.3779602050781,0.122099153697491,11.996319770813,10.9390420913696,8.12590599060059,33.5280227661133,1.68740153312683,1.37475228309631
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%2C1-2H3,4.84992504119873,0.107205785810947,15.995922088623,2.26132750511169,0.159811720252037,12.0419950485229,0.426796853542328,0.356586635112762,0.509969770908356,0.187786787748337,-0.361399173736572,102.844856262207,0.265797585248947,11.8500003814697,6.57993412017822,11.4981927871704,43.1779098510742,3.20073342323303,1.29335331916809
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%29,5.87282800674438,0.20998227596283,34.9693794250488,1.22169876098633,0.213320776820183,12.2837219238281,0.610876023769379,0.409471690654755,0.368730217218399,0.0994567200541496,-0.26040056347847,84.3604354858398,0.282782256603241,11.9985370635986,7.58840465545654,9.35279369354248,39.8736839294434,3.47361850738525,1.38907790184021
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%2C1-2H3,4.58015823364258,0.267448753118515,78.9193344116211,2.22768497467041,0.173196747899055,31.526876449585,0.235812038183212,0.410455286502838,0.457831412553787,0.0706598684191704,-0.310028165578842,757.671569824219,0.365077793598175,11.8500003814697,17.7894287109375,11.9359197616577,270.021484375,11.5097627639771,1.10409867763519
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,,,,2.37891554832458,0.204332634806633,13.3226633071899,0.474894642829895,0.404263854026794,0.331302314996719,0.178561568260193,,117.707977294922,0.215661585330963,,8.07056045532227,,49.2224807739258,2.87318682670593,1.21046078205109
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%2C1-2H3,5.35911321640015,0.316567331552505,31.9730739593506,1.02688241004944,0.323060899972916,16.2114582061768,0.570693671703339,0.363573879003525,0.453554660081863,0.0633430033922195,-0.349231123924255,102.045455932617,0.172575786709785,11.9885530471802,12.3868703842163,11.3707103729248,50.2475814819336,2.79770517349243,1.38782227039337
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,4.66230869293213,0.114080764353275,15.9949169158936,0.00878720544278622,0.261804193258286,5.58947801589966,0.502843379974365,0.266004711389542,0.472323805093765,0.00157209765166044,-0.360429763793945,12.4352836608887,0.316022336483002,11.8500003814697,3.81429100036621,7.39219903945923,6.78660154342651,1.76639986038208,1.24117195606232
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%2C1H3,4.63373327255249,0.276840150356293,34.9693794250488,0.594021618366241,0.347640961408615,12.9880352020264,0.536909341812134,0.409431487321854,0.347564995288849,0.0457360669970512,-0.31495663523674,54.0783538818359,0.157409325242043,11.9985275268555,10.3495759963989,11.4904689788818,28.5213775634766,2.04443788528442,1.29390585422516
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%2C1-3H3,4.5610728263855,0.421124428510666,16.0062847137451,2.25981783866882,0.109858974814415,10.9852418899536,0.438345789909363,0.512352287769318,0.49267190694809,0.205713972449303,-0.374778240919113,90.0596389770508,0.314474046230316,11.9884958267212,5.27085065841675,11.1336193084717,37.9264106750488,3.45457363128662,1.44336998462677
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%29,5.28511953353882,0.345498919487,31.9748306274414,0.535719156265259,0.302475810050964,4.58134508132935,0.641052484512329,0.44521576166153,0.527589380741119,0.116934910416603,-0.280155211687088,10.2254810333252,0.146430671215057,11.9989995956421,3.3747763633728,7.58499145507812,4.4312858581543,0.67084938287735,1.61385762691498
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,4.82996511459351,0.0726656317710876,15.9949169158936,0.168104365468025,0.189329102635384,6.56138181686401,0.527116656303406,0.210523188114166,0.555541753768921,0.0256202705204487,-0.36041197180748,19.0836620330811,0.38860759139061,11.8900003433228,3.84347462654114,8.25300312042236,10.8748397827148,2.54980278015137,1.29318165779114
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,5.7827615737915,0.184248551726341,14.0050935745239,0.00894733238965273,0.363917291164398,13.5716648101807,0.566810131072998,0.282890290021896,0.544238209724426,0.000659265671856701,-0.303382873535156,41.1937408447266,0.180784344673157,11.8500003814697,11.1091728210449,9.54665756225586,27.3782005310059,2.45354461669922,1.39393866062164
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%29,4.64215755462646,0.302222281694412,78.9183349609375,0.389227598905563,0.339953303337097,12.0270557403564,0.582107722759247,0.307475328445435,0.580869019031525,0.0323626659810543,-0.293244421482086,45.1726264953613,0.181032940745354,11.8500003814697,9.46053504943848,9.65217590332031,25.1281223297119,2.17729330062866,1.47045207023621
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,3.8557140827179,0.260687798261642,15.9989643096924,0.883557975292206,0.190962299704552,9.03894710540771,0.459586918354034,0.403997629880905,0.429451078176498,0.0977500900626183,-0.349194437265396,44.6827392578125,0.314300179481506,11.9967775344849,5.31444692611694,7.69288969039917,22.3037986755371,2.84094285964966,1.29303562641144
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%2C1-2H3,4.57111835479736,0.267452269792557,34.969856262207,1.64372158050537,0.313187927007675,19.0664196014404,0.459677994251251,0.435548722743988,0.423203200101852,0.0862102955579758,-0.310028731822968,165.246688842773,0.162872478365898,11.8500003814697,14.3173036575317,10.3236637115479,73.0989456176758,3.10539507865906,1.31842994689941
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%2C1-3H3,6.04577732086182,0.157485395669937,34.9688529968262,1.35255646705627,0.316780477762222,23.9705276489258,0.275566756725311,0.472298264503479,0.449710100889206,0.0564258135855198,-0.387899845838547,246.473281860352,0.187866896390915,11.9943561553955,18.1147022247314,10.5402278900146,112.167449951172,4.50326824188232,1.19757509231567
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,4.5205397605896,0.303577095270157,31.972677230835,0.237053602933884,0.158962726593018,8.34930324554443,0.654987454414368,0.299605965614319,0.680789172649384,0.0283920206129551,-0.32415696978569,30.3194446563721,0.426324337720871,11.9985122680664,4.55273866653442,9.16247272491455,18.1285629272461,3.55951142311096,1.63538253307343
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.56798601150513,0.23259262740612,34.9720077514648,0.721206545829773,0.105166308581829,3.01243162155151,0.687977492809296,0.483993887901306,0.707138299942017,0.239410102367401,-0.173516392707825,6.78798818588257,0.287034839391708,11.998706817627,1.42655229568481,9.74158191680908,2.88594746589661,0.864672780036926,1.87910974025726
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.49412488937378,0.0738972947001457,14.003077507019,1.10896992683411,0.138981625437737,5.49454355239868,0.551114976406097,0.522427678108215,0.546711087226868,0.201831132173538,-0.348017334938049,19.5885028839111,0.279526710510254,11.8999996185303,2.84970211982727,9.09475421905518,9.2402458190918,1.53587162494659,1.62025380134583
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%2C1-3H3,3.98278117179871,0.43393662571907,31.9725723266602,1.43489933013916,0.172483831644058,14.6117105484009,0.478309094905853,0.365584999322891,0.437699764966965,0.0982020124793053,-0.315378755331039,132.64176940918,0.338486194610596,11.9985389709473,8.23094844818115,12.3979806900024,59.6165351867676,4.94586229324341,1.28159379959106
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,6.00627517700195,0.261192947626114,31.9720726013184,1.01433551311493,0.146650791168213,12.0711679458618,0.424217611551285,0.464811772108078,0.467629492282867,0.0840296149253845,-0.267503768205643,83.3767013549805,0.387102663516998,11.8900003433228,6.38405084609985,10.6743192672729,41.0466117858887,4.67278099060059,1.35665893554688
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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%29,4.83917951583862,0.272026360034943,16.0083618164062,,,,,,,,-0.386137217283249,,,11.9965934753418,,12.167293548584,,,
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.13136148452759,0.169669419527054,15.9979467391968,3.14621043205261,0.265777051448822,22.4257717132568,0.564698934555054,0.471034318208694,0.363116860389709,0.140294417738914,-0.349283844232559,329.734130859375,0.172002851963043,11.9932918548584,15.4222640991211,10.5796794891357,120.145805358887,3.85729670524597,1.39885008335114
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,-0.100000001490116,0.100040391087532,31.073802947998,,,,,,,,-0.100000001490116,,,30.8737621307373,,0.100040391087532,,,
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InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,3.13474416732788,0.457887351512909,34.970157623291,0.986288189888,0.164140164852142,7.50494956970215,0.449724227190018,0.370052397251129,0.429210275411606,0.131418362259865,-0.287472993135452,33.4800148010254,0.316394746303558,11.9985990524292,4.14413452148438,8.39773941040039,16.2696361541748,2.3745265007019,1.24898684024811
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,,,,7.61976843932644e-05,0.125025033950806,7.40935707092285,0.484003603458405,0.145175367593765,0.483977317810059,1.02839803730603e-05,,21.1353282928467,0.499956339597702,,3.70492601394653,,13.724925994873,3.70435500144958,1.11315631866455
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,5.2185378074646,0.103871837258339,15.9979429244995,0.165307119488716,0.220890209078789,6.71147394180298,0.571564555168152,0.210524410009384,0.455564737319946,0.0246305242180824,-0.385966002941132,19.246337890625,0.347515881061554,11.9962921142578,4.21382284164429,8.05153751373291,10.9102115631104,2.33234357833862,1.2376537322998
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InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,4.95766448974609,0.185354650020599,34.9701538085938,0.319816172122955,0.10699699819088,1.69785928726196,0.400000005960464,0.400000005960464,0.806646883487701,0.18836435675621,-0.18513411283493,2.74642562866211,0.335639655590057,11.9994735717773,0.808174252510071,6.53172636032104,0.901273846626282,0.569868922233582,1.60664689540863
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%29,4.76735353469849,0.278573483228683,34.9688529968262,0.460446149110794,0.355572611093521,11.1558895111084,0.587337791919708,0.346589893102646,0.569000244140625,0.0412738174200058,-0.261067926883698,38.2843170166016,0.151296019554138,11.8500003814697,9.00760173797607,8.87401103973389,20.128080368042,1.68784165382385,1.50292789936066
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%2C1-7H3,4.62650585174561,0.286498785018921,15.9969291687012,1.65535151958466,0.368488669395447,25.6844253540039,0.55397891998291,0.477685660123825,0.398124247789383,0.0644496232271194,-0.378050208091736,225.659744262695,0.110898822546005,11.8900003433228,21.180700302124,9.14653301239014,100.107093811035,2.84837245941162,1.42978882789612
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%2C1-4H3,4.86344242095947,0.232351198792458,31.9720726013184,1.747274518013,0.229491829872131,16.0573902130127,0.436096698045731,0.447460770606995,0.366592645645142,0.108814351260662,-0.381147384643555,155.121948242188,0.251863211393356,11.9884510040283,10.2658500671387,10.833701133728,66.5215225219727,4.04426574707031,1.25015008449554
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,,,,1.38799774646759,0.10939671844244,9.8022403717041,0.437251955270767,0.149771973490715,0.5479336977005,0.141600057482719,,63.1749153137207,0.379204303026199,,4.697190284729,,29.1386489868164,3.71705174446106,1.13495755195618
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,4.79174661636353,0.135010167956352,15.9949169158936,0.652755796909332,0.115947350859642,4.87688493728638,0.460859060287476,0.376485645771027,0.516490936279297,0.133846879005432,-0.348282009363174,14.8885726928711,0.378223329782486,11.9945440292358,2.37957739830017,7.09578466415405,7.14657783508301,1.84455156326294,1.35383558273315
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%29,6.52099990844727,0.27433830499649,78.9185180664062,0.479559868574142,0.0446023270487785,2.12405514717102,0.343082278966904,0.403909802436829,0.400000005960464,0.225775614380836,-0.125714510679245,3.91279029846191,0.381421267986298,11.9998188018799,0.834335446357727,9.64176177978516,1.46457898616791,0.810159802436829,1.1469920873642
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%29,2.68042349815369,0.525396227836609,34.9688529968262,1.43619203567505,0.156307563185692,14.8010501861572,0.582842290401459,0.341630518436432,0.580554127693176,0.0970331206917763,-0.344359338283539,138.435394287109,0.361223459243774,11.9973917007446,8.01837158203125,9.52366256713867,62.0646171569824,5.34648656845093,1.50502693653107
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%2C22H2,3.78436899185181,0.471603900194168,34.969856262207,1.22539854049683,0.331402182579041,15.0807304382324,0.49338287115097,0.379468202590942,0.465905010700226,0.0812559127807617,-0.3133285343647,88.3766708374023,0.143541187047958,11.9974241256714,11.6906261444092,12.4450740814209,42.2850685119629,2.16470575332642,1.33875608444214
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%2C1-5H3,4.8881950378418,0.360221356153488,34.969856262207,2.08179378509521,0.210960298776627,18.201602935791,0.554023087024689,0.343578428030014,0.312232971191406,0.114374205470085,-0.340750515460968,221.824249267578,0.2710120677948,11.8900003433228,11.1869554519653,10.9703550338745,88.7417297363281,4.93285369873047,1.20983445644379
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%29,6.97246885299683,0.0828345492482185,31.9720726013184,1.11195433139801,0.295762598514557,9.79597663879395,0.508204758167267,0.356695145368576,0.452388018369675,0.113511331379414,-0.328225016593933,42.8722305297852,0.158805206418037,11.9944229125977,7.12836980819702,10.2008304595947,20.7454986572266,1.55565202236176,1.31728792190552
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,,,,0.352506995201111,0.113085061311722,6.453369140625,0.472687780857086,0.319185823202133,0.473817437887192,0.0546237155795097,,21.1818656921387,0.461262851953506,,3.1241626739502,,11.4502897262573,2.97669959068298,1.26569104194641
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%2C1-2H3,6.91758489608765,0.399312883615494,34.9720077514648,0.846529304981232,8.17059481050819e-06,2.53968358039856,0.385321497917175,0.658958435058594,0.397797495126724,0.333320766687393,-0.118298806250095,5.29638290405273,0.333335012197495,11.999472618103,0.846588909626007,10.4394407272339,2.14999771118164,0.84656548500061,1.44207739830017
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%2C1-2H3,5.79654502868652,0.261493712663651,34.9688529968262,1.27351856231689,0.338152468204498,16.2574939727783,0.58783632516861,0.523366510868073,0.433093279600143,0.078334242105484,-0.267500817775726,100.116516113281,0.137462481856346,11.8500003814697,12.7491798400879,10.3502635955811,47.5741767883301,2.23479533195496,1.54429602622986
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%29,4.98241329193115,0.283843725919724,34.9693794250488,1.6388965845108,0.203047722578049,8.82895565032959,0.579323828220367,0.460069507360458,0.424778580665588,0.185627460479736,-0.325496584177017,46.7452507019043,0.210308909416199,11.9985313415527,5.33325147628784,8.86951637268066,21.6865882873535,1.8568080663681,1.46417188644409
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,7.4248366355896,0.266498476266861,31.9751644134521,0.642732679843903,0.144152030348778,6.87895202636719,0.623471081256866,0.40150374174118,0.586653292179108,0.093434676527977,-0.313254207372665,26.4530048370361,0.381029278039932,11.9989995956421,3.61513733863831,12.2750082015991,13.4837942123413,2.62108206748962,1.6116281747818
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%2C1-2H3,3.75050091743469,0.303752869367599,34.970157623291,1.33420884609222,0.226310610771179,13.8855009078979,0.600460469722748,0.334799200296402,0.394955903291702,0.0960864722728729,-0.259612262248993,107.469169616699,0.268832713365555,11.9985275268555,8.81841564178467,11.5428628921509,49.6641044616699,3.7328770160675,1.33021557331085
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,4.83208608627319,0.298913925886154,34.971061706543,0.647269129753113,0.230391830205917,10.8264722824097,0.550258934497833,0.156013458967209,0.52659022808075,0.0597857870161533,-0.31248414516449,54.478759765625,0.299691766500473,11.9985513687134,6.93459844589233,9.73690795898438,29.0887126922607,3.24460458755493,1.23286259174347
InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,,,,2.99836468696594,0.233945608139038,18.9229469299316,0.479840099811554,0.298485904932022,0.423912942409515,0.158451244235039,,248.008682250977,0.196287930011749,,12.2102365493774,,93.1007537841797,3.71434640884399,1.20223891735077
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,5.60770702362061,0.102058783173561,14.0040864944458,0.977512955665588,0.383814215660095,12.8265619277954,0.533620297908783,0.535804271697998,0.534352540969849,0.0762100517749786,-0.303442746400833,46.0482635498047,0.078704334795475,11.8500003814697,10.8395433425903,9.60494995117188,22.5251846313477,1.00950610637665,1.60377705097198
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,5.31668376922607,0.219310730695724,31.9740753173828,1.31554853916168,0.345880717039108,17.7836952209473,0.671627938747406,0.353400379419327,0.457860708236694,0.0739749744534492,-0.322603613138199,115.969085693359,0.131517380475998,11.8900003433228,14.1292819976807,12.2781000137329,54.7111320495605,2.33886528015137,1.48288905620575
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,2.12494397163391,0.194552898406982,16.0059242248535,5.93546878313589e-10,0.162707641720772,0.9565549492836,0.495190024375916,0.428624957799911,0.5,6.20504758686025e-10,-0.394532114267349,1.1829913854599,0.449723154306412,11.9889917373657,0.526370048522949,2.69605612754822,0.2264364361763,0.430184900760651,1.42381501197815
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InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,4.60395860671997,0.303630888462067,31.972677230835,1.04310464859009,0.227807953953743,11.3830013275146,0.55682897567749,0.400683283805847,0.335728228092194,0.0916370451450348,-0.324189305305481,67.9219741821289,0.271285682916641,11.9984836578369,7.2518515586853,10.4972229003906,33.1796417236328,3.08804535865784,1.29324042797089