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

SMILES,fragC,VP-5,Kier2,VPC-4,VPC-5,VP-6,Kier3,khs.dsssP,ATSp1,khs.dO,khs.sOH,ATSp3,ATSc1,VP-0,MDEO-11,VP-1,VC-3,ATSm1,khs.aaN,MDEC-23,VP-2,ATSc3,ATSm2,ATSc4,TopoPSA,VP-3,ATSm4,geomShape
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InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,1187.02001953125,1.93499660491943,4.67999982833862,1.33956229686737,1.57294845581055,1.09885156154633,2.75,0.0,944.191284179688,0.0,0.0,1397.30212402344,0.197275653481483,9.5512809753418,0.0,5.82355165481567,0.697213590145111,14.7199764251709,0.0,8.59655952453613,4.81365871429443,-0.022059790790081,15.9971113204956,0.0430801846086979,,3.68120312690735,18.3323707580566,0.666874289512634
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,919.070007324219,1.83735752105713,8.22684288024902,3.2610764503479,4.27517080307007,1.0295535326004,4.56599283218384,,1788.92126464844,,,3077.27563476562,0.379887402057648,13.7354831695557,0.99135160446167,7.45107460021973,2.46805334091187,22.1778411865234,0.0,8.0069055557251,7.37605953216553,-0.167151227593422,20.7682266235352,0.116942562162876,89.870002746582,4.25868463516235,29.7924003601074,0.82385528087616
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InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,478.079986572266,2.69017839431763,5.17479181289673,5.94472932815552,5.07513189315796,1.70590054988861,2.65927982330322,0.0,1708.55078125,2.0,0.0,2885.89379882812,0.508817732334137,12.8249940872192,0.25,7.62444305419922,2.80946946144104,56.8876953125,0.0,6.99928522109985,8.20241355895996,-0.0395347066223621,31.5867538452148,-0.0138863427564502,385.959991455078,6.16645097732544,90.4400482177734,0.686772048473358
InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,573.059997558594,0.649015843868256,5.671875,0.36317178606987,0.55086213350296,0.399184584617615,3.70370364189148,0.0,735.499816894531,0.0,0.0,988.957946777344,0.364419013261795,8.51988410949707,0.0,4.72588682174683,0.275466829538345,22.5126934051514,0.0,1.88988161087036,2.85856318473816,0.368721663951874,16.6135902404785,-0.405190736055374,,1.61436033248901,20.7315120697021,0.987268030643463
InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,205.050003051758,0.64647251367569,5.02422142028809,0.649613857269287,0.807590544223785,0.354987353086472,3.70370364189148,0.0,686.090454101562,1.0,1.0,954.267883300781,0.430065751075745,7.97065448760986,0.5,4.1460108757019,0.476120948791504,30.7489147186279,0.0,7.61591911315918,3.10079336166382,-0.18852624297142,18.2318420410156,0.202839002013206,46.5299987792969,1.77554035186768,27.9520568847656,0.81468665599823
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InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,419.010009765625,0.535497665405273,4.79289960861206,0.313275456428528,0.347867757081985,0.243633925914764,2.84444451332092,0.0,557.022033691406,0.0,0.0,706.748291015625,0.151841133832932,6.87234973907471,0.0,3.63309836387634,0.164266422390938,11.7744693756104,0.0,7.00378656387329,2.27315974235535,0.00200196006335318,11.6641836166382,0.0071904007345438,9.22999954223633,1.47491872310638,12.6641836166382,0.852396547794342
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,3600.0400390625,2.07339024543762,15.7889270782471,1.36898148059845,1.51242673397064,1.06930863857269,10.053539276123,0.0,1593.48608398438,2.0,0.0,2116.28857421875,0.544975399971008,18.1681632995605,0.200000002980232,10.9991140365601,0.635919213294983,31.0978755950928,0.0,19.6782150268555,7.57551145553589,0.196051120758057,29.9925518035889,-0.035453774034977,52.5999984741211,5.35370397567749,42.6492881774902,0.631689846515656
InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,1015.08001708984,2.63785648345947,7.92000007629395,2.60053944587708,4.22801399230957,1.59174394607544,4.15879011154175,0.0,1613.55224609375,0.0,0.0,2821.77661132812,0.698850095272064,14.5674390792847,0.0,8.29586887359619,1.16459262371063,79.9714202880859,0.0,14.4412622451782,6.71203279495239,0.0519969090819359,34.6786918640137,0.0612847097218037,,5.16219615936279,71.5603637695312,0.751710057258606
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,39.0499992370605,0.0,1.85185182094574,1.19230616092682,0.376418590545654,0.0,2.66666674613953,0.0,353.738128662109,0.0,2.0,425.074951171875,0.341715097427368,5.37345790863037,0.5,2.5059130191803,1.90012776851654,31.687198638916,0.0,0.0,3.28422093391418,-0.170003339648247,12.5193958282471,0.119563356041908,40.4599990844727,0.878310084342957,23.5919132232666,0.691304266452789
InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,1559.11999511719,1.7058641910553,10.518627166748,1.30600559711456,1.75068759918213,0.910924196243286,6.84297513961792,0.0,1770.25183105469,2.0,1.0,2744.28588867188,0.883558392524719,15.3539524078369,0.94494080543518,8.92169284820557,0.78316992521286,45.5127906799316,0.0,7.11354064941406,6.36542463302612,0.523445844650269,41.0039138793945,-0.682976067066193,,4.01658630371094,57.1450538635254,0.93808525800705
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InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,374.059997558594,0.269578874111176,6.69421482086182,0.284740597009659,0.283994674682617,0.0865333676338196,5.28925609588623,0.0,366.863006591797,1.0,3.0,406.310699462891,0.345785915851593,6.05009365081787,1.16253924369812,3.22218060493469,0.229099437594414,14.8178520202637,0.0,2.14913988113403,2.05428457260132,-0.132803082466125,12.2421007156372,0.080247737467289,93.3600006103516,1.10583126544952,14.3762331008911,0.687373220920563
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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%2C2H3,478.059997558594,1.15123641490936,5.17479181289673,1.50785207748413,2.03949403762817,0.687051653862,2.65927982330322,0.0,1218.90148925781,2.0,0.0,2083.60327148438,0.511789619922638,10.9562530517578,0.25,5.80018472671509,1.01448941230774,36.1089019775391,0.0,8.26637077331543,4.82022571563721,0.205278247594833,24.7303981781006,-0.179456248879433,,3.0411159992218,42.2349891662598,0.927641868591309
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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%2C1-2H3,114.029998779297,0.150000005960464,1.63265311717987,0.212132036685944,0.224999994039536,0.0,0.979591846466064,,306.804779052734,,,352.726928710938,0.155081227421761,4.20306777954102,0.0,2.31420826911926,0.150000005960464,12.847728729248,0.0,1.0,1.55571103096008,0.0383092723786831,8.33452606201172,-0.00447946460917592,52.5999984741211,0.956023514270782,5.33957052230835,0.71867161989212
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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%2C1-2H3,1899.06005859375,2.1231734752655,10.6837606430054,1.4532151222229,1.782719373703,1.13411295413971,5.75778532028198,0.0,1862.4814453125,1.0,0.0,2951.74438476562,0.711455285549164,16.1613292694092,0.0,9.06597995758057,0.710176825523376,38.1706161499023,0.0,23.84543800354,6.50876235961914,-0.0707837417721748,33.7749366760254,0.278423577547073,,4.69231748580933,49.722240447998,0.888930380344391
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InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,205.089996337891,0.728197395801544,4.48148155212402,5.41833448410034,3.47051763534546,0.27329483628273,4.15224933624268,1.0,793.076232910156,1.0,0.0,1088.31823730469,0.739598512649536,11.5772085189819,0.0,5.68663454055786,3.33353495597839,123.689979553223,0.0,0.0,6.61643362045288,0.540416538715363,37.9461097717285,-0.281187504529953,54.5699996948242,4.15257549285889,131.981796264648,0.776450276374817
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%2C1-2H3,1589.06994628906,2.31452298164368,10.0799999237061,2.49684023857117,2.70376133918762,1.10724103450775,5.82579278945923,0.0,1826.70385742188,1.0,0.0,2762.05981445312,0.631684482097626,17.2459125518799,0.0,9.64611625671387,1.84618031978607,48.6109466552734,0.0,19.6294040679932,8.33999919891357,-0.061634935438633,37.3119049072266,0.16561795771122,59.3199996948242,5.13575649261475,52.5467910766602,0.81541633605957
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%29,805.080017089844,1.28845059871674,7.05078125,1.27205157279968,1.86974239349365,0.822535634040833,4.05000019073486,0.0,1388.92944335938,2.0,1.0,2274.90991210938,0.574943542480469,12.8896455764771,0.696238338947296,6.92212057113647,0.995753526687622,39.8288803100586,0.0,9.84980869293213,5.62123441696167,0.399855703115463,28.2292327880859,-0.441376090049744,,3.12200856208801,44.5125389099121,0.663981854915619
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%2C1-5H3,1258.06994628906,1.54264938831329,7.69526624679565,1.90711963176727,2.66581845283508,0.986797273159027,5.47919130325317,1.0,1001.29431152344,0.0,0.0,1464.86462402344,0.543546617031097,13.7544717788696,0.0,8.89717674255371,1.44108521938324,33.8215484619141,2.0,3.08086538314819,7.16955280303955,0.413914769887924,33.8517189025879,-0.362432897090912,95.370002746582,4.55974721908569,41.4071273803711,0.852988958358765
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,659.039978027344,3.38220000267029,5.77777767181396,5.49251508712769,7.34266519546509,1.82041966915131,3.96000003814697,1.0,1015.64862060547,0.0,0.0,1407.27368164062,0.152647241950035,11.0003433227539,0.0,9.00868606567383,3.39741611480713,32.6803894042969,0.0,3.44160127639771,10.2958879470825,0.0125428251922131,31.7858638763428,-0.0109102427959442,76.4300003051758,8.20757389068604,34.0891990661621,0.595026552677155
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%29,660.039978027344,1.46519470214844,6.07438039779663,0.94354808330536,1.20997631549835,0.568450570106506,3.49519896507263,0.0,1093.02758789062,0.0,1.0,1574.22058105469,0.322891980409622,9.82838535308838,0.0,6.05270099639893,0.379690766334534,24.036678314209,0.0,8.00344467163086,4.45836496353149,-0.0672471523284912,21.6682167053223,0.0325915552675724,,3.29184412956238,31.3908805847168,
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%29,2159.07006835938,2.84948754310608,7.78799343109131,2.15444278717041,2.86790466308594,1.86750531196594,3.80580282211304,0.0,1812.80004882812,2.0,1.0,3108.82080078125,0.659746408462524,14.9495706558228,0.94494080543518,9.3375186920166,0.95981878042221,30.9054145812988,0.0,20.277099609375,7.38068819046021,-0.129058614373207,32.0737266540527,-0.146106049418449,,5.49305438995361,53.0220603942871,0.95171082019806
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,1114.02001953125,2.56391787528992,3.86776852607727,1.10406935214996,1.87841093540192,1.51187324523926,1.64828300476074,0.0,1050.43823242188,0.0,0.0,1743.30078125,0.162430375814438,8.96549510955811,0.0,6.16923141479492,0.381720691919327,14.7199764251709,0.0,8.50282955169678,4.78169775009155,-0.0609587766230106,16.9971122741699,0.0812335163354874,,3.91961240768433,23.0247287750244,0.756850779056549
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%2C1-2H3,1059.05004882812,1.94318199157715,7.71349859237671,1.93664383888245,2.17081260681152,1.28193199634552,4.30839014053345,0.0,1688.42395019531,1.0,1.0,2718.20922851562,0.402813315391541,15.3877849578857,0.333333343267441,8.3789529800415,1.32889437675476,110.83959197998,0.0,15.5898456573486,7.00961065292358,-0.100788466632366,35.6337203979492,0.129028648138046,46.5299987792969,4.21947526931763,63.1484680175781,0.75149005651474
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,494.070007324219,0.340150713920593,6.47750854492188,0.552688717842102,0.579788684844971,0.0879847630858421,5.48096895217896,1.0,395.755310058594,2.0,0.0,493.082916259766,0.831988573074341,8.69799613952637,0.16666667163372,4.01046085357666,0.348629206418991,24.2972278594971,0.0,2.0,2.63429951667786,0.666885256767273,24.7335586547852,-0.412969946861267,80.870002746582,1.57733941078186,24.47487449646,0.96125990152359
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%29,2120.05004882812,1.3459450006485,15.3900003433228,0.109956599771976,0.0777510553598404,0.863338470458984,19.0588226318359,0.0,917.392272949219,1.0,0.0,911.765502929688,0.376236647367477,12.8791284561157,0.0,7.83915185928345,0.155502110719681,22.6289024353027,0.0,3.66455483436584,5.21602916717529,0.106714904308319,20.6610164642334,-0.029239559546113,88.1999969482422,3.191890001297,18.1627388000488,0.599084138870239
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%2C2-6H3,1747.03002929688,1.94815766811371,6.85714292526245,2.77576041221619,3.13606452941895,0.93906831741333,3.75308632850647,0.0,1404.57263183594,2.0,0.0,2193.90478515625,0.415267020463943,14.025710105896,0.16666667163372,7.71570062637329,1.81525766849518,24.3234062194824,0.0,9.47784423828125,7.16413450241089,0.0566780343651772,24.3283672332764,-0.150567620992661,43.3699989318848,4.71444368362427,34.6530113220215,0.716851353645325
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%2C1-2H3,1602.07995605469,1.24787724018097,11.2534627914429,0.878164649009705,0.883155941963196,0.628140270709991,8.09951305389404,0.0,1268.95690917969,1.0,0.0,1821.85241699219,0.888810396194458,14.9542226791382,0.0,8.43760871887207,0.572224676609039,34.963996887207,1.0,14.4580173492432,5.73746776580811,0.0494445040822029,32.4023704528809,0.0263792183250189,57.6500015258789,3.49682211875916,45.8591232299805,0.598140895366669
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%29,1147.11999511719,1.61581027507782,10.6837606430054,1.43145215511322,1.94524192810059,0.833499372005463,6.77953815460205,0.0,1806.12231445312,3.0,1.0,2872.88916015625,0.927502512931824,15.4249572753906,1.42381393909454,8.62839984893799,0.854319393634796,46.9272727966309,2.0,9.51453399658203,6.10556173324585,0.595542311668396,42.0036354064941,-0.673881828784943,,3.94491815567017,60.8938331604004,0.872869610786438
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%29,1466.11999511719,1.64937102794647,9.97229957580566,1.44807934761047,1.95552241802216,0.816033720970154,6.26086950302124,0.0,1742.07409667969,3.0,1.0,2789.96411132812,0.958904266357422,14.7140941619873,1.42381393909454,8.19360637664795,0.838079810142517,38.5745086669922,0.0,6.484206199646,5.99102210998535,0.756403386592865,39.3842658996582,-0.682878851890564,,3.98130059242249,56.3227310180664,0.856397151947021
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,659.02001953125,1.0926661491394,5.18559551239014,0.559204041957855,0.819384932518005,0.547699630260468,2.53439998626709,0.0,878.76318359375,0.0,0.0,1307.78039550781,0.0859493538737297,8.03301525115967,0.0,4.83316898345947,0.227670907974243,14.7199764251709,0.0,11.696270942688,3.24216079711914,-0.0379227101802826,15.498556137085,0.033585824072361,38.0499992370605,2.24942445755005,19.8585433959961,0.763101994991302
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%2C1H3,1384.05004882812,2.46219682693481,7.70914125442505,1.70571434497833,2.31763672828674,1.35810506343842,4.41145849227905,0.0,1554.7275390625,1.0,0.0,2608.62280273438,0.470447689294815,13.2544221878052,0.0,7.80398797988892,0.905696094036102,29.640588760376,0.0,20.3938236236572,6.26265668869019,0.0169706456363201,28.5760021209717,-0.0679262056946754,,4.49364709854126,44.3176345825195,0.885205388069153
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%2C1H3,744.090026855469,1.3685896396637,8.58950614929199,1.14801645278931,1.30554282665253,0.679407715797424,5.49702548980713,0.0,1229.35681152344,2.0,0.0,1953.25732421875,0.622854709625244,13.0192022323608,0.5,7.05687046051025,0.66884708404541,39.6767501831055,0.0,14.3522424697876,4.97187566757202,-0.046412356197834,31.2985782623291,0.0102788805961609,52.5999984741211,3.21019530296326,51.5329284667969,0.89656913280487
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,142.070007324219,0.772702872753143,5.18559551239014,1.00232315063477,0.980071365833282,0.340672612190247,3.59183669090271,0.0,792.083740234375,1.0,1.0,1158.06457519531,0.544802665710449,8.89706134796143,0.5,4.49948740005493,0.564293265342712,39.8216552734375,1.0,4.59175682067871,3.4028058052063,-0.126059740781784,21.5159511566162,0.185315892100334,,2.13063788414001,43.8817253112793,0.911683678627014
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,268.059997558594,0.387654721736908,3.80622839927673,0.61109459400177,0.649395048618317,0.139851212501526,1.85950410366058,0.0,472.321624755859,1.0,4.0,734.853393554688,0.63394683599472,5.96715831756592,2.35033822059631,3.1958475112915,0.335568726062775,16.6468143463135,0.0,2.00685381889343,2.30967831611633,-0.218943372368813,14.3246440887451,0.0723711773753166,,1.4760023355484,24.3035507202148,0.551144897937775
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,199.029998779297,0.355156183242798,3.40828394889832,0.373803436756134,0.38775846362114,0.104194834828377,1.99111115932465,0.0,449.891967773438,1.0,1.0,616.551086425781,0.215010762214661,5.24221324920654,0.5,2.79375624656677,0.20114566385746,11.9089260101318,0.0,5.55315780639648,1.89240300655365,0.0243179220706224,10.8303689956665,-0.0614637583494186,63.3199996948242,1.19119846820831,13.8269233703613,0.60915195941925
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%2C1H3,1129.09997558594,1.75879836082458,8.13148307800293,1.214390873909,1.68843078613281,1.10155487060547,5.25,0.0,1241.14343261719,4.0,0.0,1981.23522949219,0.4652219414711,12.8761119842529,1.44224953651428,7.43707180023193,0.792937934398651,32.6839714050293,0.0,12.1425800323486,5.76447439193726,0.0224138014018536,29.7901458740234,0.0936954021453857,71.5199966430664,3.48698663711548,46.3630905151367,0.277837455272675
InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,190.080001831055,0.595783889293671,5.36507940292358,1.02563977241516,1.10239863395691,0.308638602495193,3.22560000419617,0.0,774.279724121094,1.0,1.0,1187.44494628906,0.698728919029236,8.64113235473633,0.5,4.332848072052,0.508093118667603,34.9709358215332,1.0,2.14426136016846,3.18774819374084,-0.192991510033607,21.312183380127,0.118365116417408,,2.09870171546936,46.314998626709,0.93770045042038
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.440440118312836,2.51999998092651,0.329329013824463,0.259733587503433,0.095069095492363,1.79999995231628,,411.37646484375,,,513.993774414062,0.0410009883344173,5.0206446647644,0.0,2.67698907852173,0.285207271575928,16.0727424621582,,5.65685415267944,1.98798704147339,-0.00201437715440989,10.1179227828979,-0.0010634494246915,26.0200004577637,1.12198138237,11.2358455657959,0.606076776981354
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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%2C1-4H3,2266.03002929688,2.11736416816711,9.0,2.22246408462524,2.40153884887695,0.959482610225677,5.51770114898682,0.0,1597.27319335938,1.0,0.0,2330.04858398438,0.394652277231216,15.8600549697876,0.0,9.0121431350708,1.68096351623535,28.3234062194824,0.0,16.5227203369141,7.73906850814819,0.0654188469052315,29.6604595184326,-0.0492792539298534,35.5299987792969,4.76929140090942,37.6530113220215,0.886254906654358
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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%29,7.05000019073486,0.0,1.85185182094574,3.78763914108276,0.954395353794098,0.0,2.66666674613953,0.0,522.301208496094,0.0,0.0,628.735656738281,0.249357908964157,6.74681758880615,0.0,3.29882264137268,2.21354651451111,45.5637664794922,0.0,0.0,4.30751323699951,-0.121731474995613,15.7586870193481,0.0872979238629341,0.0,2.22692251205444,52.2765197753906,0.59708297252655
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,469.029998779297,0.562857329845428,5.671875,0.327908039093018,0.329024136066437,0.239338234066963,3.70370364189148,0.0,577.852966308594,1.0,1.0,752.699890136719,0.326969474554062,7.48732471466064,0.16666667163372,4.19900417327881,0.199535593390465,15.3234071731567,0.0,8.10121250152588,2.68279314041138,0.0776524692773819,14.3283681869507,-0.00718582887202501,46.5299987792969,1.54028749465942,17.6567363739014,0.7638800740242
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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%29,489.059997558594,0.630167424678802,5.55765581130981,0.73736035823822,0.559092283248901,0.270296722650528,4.42361116409302,0.0,706.29638671875,0.0,1.0,1021.42913818359,0.475821405649185,8.7849349975586,0.0,4.42716836929321,0.560337424278259,22.0005779266357,0.0,5.77497339248657,3.35431790351868,0.25887194275856,18.9083728790283,-0.10073284059763,35.8300018310547,1.80258059501648,26.3179130554199,0.811499059200287
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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,594.059997558594,1.42742276191711,4.83555555343628,1.15677285194397,1.69709599018097,0.812174081802368,2.40000009536743,0.0,981.357421875,0.0,0.0,1728.79443359375,0.61980938911438,9.32060432434082,0.0,5.5963716506958,0.55030745267868,23.2730026245117,0.0,12.2839937210083,4.34232664108276,0.274719446897507,22.9904937744141,-0.10408503562212,,3.23851728439331,31.6523418426514,0.894833862781525
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,271.059997558594,0.354670852422714,4.0,1.01645171642303,1.08075726032257,0.0,3.70247936248779,1.0,367.042053222656,1.0,1.0,444.134765625,0.417277187108994,7.10682487487793,0.25,4.25034856796265,0.587174296379089,24.4615612030029,0.0,0.0,3.18897604942322,0.349547892808914,24.2630100250244,-0.282145082950592,94.0,2.13226652145386,20.346492767334,0.634630382061005
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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%29,519.030029296875,0.969816863536835,5.36507940292358,0.570337891578674,0.765579283237457,0.464180260896683,2.76543211936951,,846.215026855469,0.0,1.0,1294.69812011719,0.27905410528183,8.3441276550293,0.0,4.62404251098633,0.255252510309219,16.9089260101318,0.0,11.1401453018188,3.08552765846252,0.199997544288635,17.3286457061768,-0.0879223123192787,41.8199996948242,2.14216327667236,23.1587371826172,0.73384690284729
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,102.01000213623,0.31843826174736,2.34375,0.218217894434929,0.188982233405113,0.0727392956614494,1.5,,338.915740966797,,,386.591156005859,0.0253398139029741,4.5206446647644,0.0,2.4776303768158,0.188982233405113,14.7127532958984,,3.04182171821594,1.73200392723083,-0.0041178073734045,8.95173740386963,-0.000310150673612952,0.0,0.985086858272552,8.90347480773926,0.44438824057579
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InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,655.049987792969,1.74781429767609,3.76470589637756,3.17748928070068,3.86199474334717,1.05126416683197,1.59933364391327,0.0,1334.72875976562,2.0,0.0,2409.38549804688,0.344547629356384,11.4706544876099,0.25,6.40211963653564,1.73357236385345,35.3344345092773,0.0,8.43566703796387,6.28722429275513,0.133929923176765,25.0662136077881,-0.233697444200516,,4.51534080505371,42.958797454834,0.818322896957397
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InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,1939.03002929688,2.0194628238678,6.85714292526245,2.7825973033905,3.17688488960266,0.970782160758972,3.75308632850647,0.0,1442.08056640625,2.0,0.0,2239.48461914062,0.401483088731766,14.232816696167,0.16666667163372,7.88996887207031,1.81525766849518,24.3234062194824,0.0,9.47784423828125,7.2760329246521,0.0511606745421886,24.3283672332764,-0.138853892683983,43.3699989318848,4.78406667709351,34.6530113220215,0.947300970554352
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InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,13.0200004577637,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,162.377029418945,0.0,0.0,101.137573242188,0.0571735762059689,3.47489356994629,0.0,1.48744678497314,0.454568654298782,19.4255065917969,0.0,0.0,1.44464087486267,0.00320262531749904,6.90347480773926,0.0,0.0,0.0,0.0,0.725739479064941
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InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,69.0199966430664,0.0,3.0,0.0,0.0,0.0,4.0,0.0,65.5588302612305,0.0,2.0,31.4948768615723,0.19018229842186,2.30864071846008,0.333333343267441,1.13245558738708,0.0,5.54893827438354,0.0,0.0,0.447213590145111,-0.0950911492109299,3.66418385505676,0.0475455746054649,40.4599990844727,0.100000001490116,1.77446901798248,0.551146268844604
InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,784.039978027344,0.797466158866882,5.10416650772095,0.33905890583992,0.359042286872864,0.427195847034454,3.76923084259033,0.0,714.406616210938,0.0,0.0,889.694152832031,0.666455984115601,8.92552185058594,0.0,5.48871374130249,0.371785014867783,19.0978755950928,0.0,10.8086843490601,4.00755071640015,-0.177387833595276,20.6567363739014,0.11322183907032,,2.14869022369385,20.5414905548096,0.975960850715637
InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,234.050003051758,1.87325382232666,2.93877553939819,1.4089457988739,1.9582142829895,0.83457738161087,1.55017304420471,0.0,1162.88208007812,2.0,0.0,1889.72033691406,0.240893259644508,11.3483715057373,0.5,6.55047798156738,0.725150883197784,12.6289024353027,0.0,1.41421353816986,5.34208583831787,-0.0305178519338369,12.1040439605713,0.0779091194272041,,3.77502131462097,14.62965965271,0.835169970989227
InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,1064.05004882812,1.68459987640381,7.85204076766968,1.47246980667114,1.9562246799469,1.01679933071136,4.25,0.0,1324.32653808594,0.0,0.0,2070.80151367188,0.301316291093826,12.2152767181396,0.0,7.0751576423645,0.780741930007935,29.1527061462402,3.0,7.76046514511108,5.33385324478149,0.00736798904836178,24.308837890625,-0.0501755140721798,,3.71840023994446,33.2329559326172,0.845195770263672
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,690.039978027344,0.661624610424042,6.55401659011841,0.426767140626907,0.534531712532043,0.280906409025192,4.57142877578735,,714.447998046875,,,975.557006835938,0.423531085252762,9.09767532348633,0.0,4.72455263137817,0.394378215074539,17.6833953857422,,5.91147565841675,3.22158408164978,0.129867836833,16.9928302764893,0.0344964899122715,51.0499992370605,1.60436177253723,21.2652988433838,0.748246312141418
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InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,29.0300006866455,0.0,2.25,0.0731925070285797,0.0,0.0,4.0,0.0,118.837448120117,1.0,1.0,86.870964050293,0.270549327135086,3.19646215438843,0.5,1.58306801319122,0.0645497217774391,14.2616920471191,0.0,1.0,0.794630408287048,-0.104217812418938,6.61592149734497,0.0605579502880573,37.2999992370605,0.342947721481323,7.86397123336792,0.514495372772217
InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,409.100006103516,1.0916188955307,8.58950614929199,1.34640765190125,1.65519380569458,0.558327436447144,4.80340242385864,0.0,1299.99084472656,0.0,2.0,2065.53198242188,0.625495433807373,12.8779001235962,0.25,6.8028302192688,0.730771243572235,47.7025985717773,0.0,9.32117748260498,5.04849910736084,0.100383542478085,32.5595397949219,-0.339187115430832,65.1800003051758,3.30300855636597,68.1340713500977,0.618838429450989
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,65.0400009155273,0.0609845854341984,3.9375,0.0608580633997917,0.0304290316998959,0.0,7.19999980926514,0.0,203.990234375,2.0,2.0,200.573196411133,0.396464765071869,3.86562442779541,1.62865054607391,1.76614546775818,0.105409257113934,11.0978765487671,0.0,2.82842707633972,1.00980865955353,0.0623617954552174,8.32836818695068,0.0431462079286575,74.5999984741211,0.368487298488617,6.32836771011353,0.611614763736725
InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,124.0,0.0,2.25,0.144337564706802,0.0,0.0,4.0,0.0,186.856338500977,0.0,0.0,144.089981079102,0.00146101729478687,3.49156379699707,0.0,1.55047678947449,0.20412415266037,5.0,0.0,1.0,1.05047678947449,-0.000239547895034775,4.0,-7.99172357801581e-06,0.0,0.348461717367172,2.0,0.590077102184296
InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,2316.05004882812,1.80444812774658,8.79224395751953,2.03912138938904,2.18894863128662,0.994552254676819,5.25848817825317,0.0,1677.95056152344,0.0,1.0,2656.61499023438,0.39281564950943,15.0677423477173,0.0,8.6607780456543,1.82741415500641,27.6289024353027,0.0,15.3481311798096,7.42247200012207,-0.0373818501830101,29.1871910095215,0.0991633385419846,,4.37214756011963,40.8707847595215,0.788610517978668
InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,2634.14990234375,3.46980285644531,13.7786178588867,3.01424336433411,4.0197319984436,1.96815633773804,7.37240076065063,0.0,3285.08374023438,4.0,5.0,5774.7705078125,0.765377283096313,22.1047954559326,4.14433002471924,13.5235013961792,1.59280776977539,62.6656799316406,0.0,33.4767951965332,10.4279823303223,-0.0866265818476677,67.0589599609375,-0.072742260992527,235.630004882812,7.30266427993774,97.9801940917969,0.978432714939117
InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,420.049987792969,1.4118937253952,3.2925169467926,1.16286623477936,1.84171080589294,0.658945024013519,1.42687273025513,0.0,627.574523925781,2.0,2.0,1135.61486816406,0.562406480312347,6.84278678894043,1.62865054607391,4.22071313858032,0.490309447050095,16.8723449707031,0.0,5.24148273468018,3.51837849617004,0.0747957304120064,15.9925518035889,-0.230471298098564,,2.84357500076294,20.3209190368652,0.653206944465637
InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,1654.0400390625,1.87910950183868,7.71349859237671,1.14926862716675,1.51838481426239,0.993622481822968,4.11033010482788,0.0,1437.76086425781,0.0,1.0,2346.80395507812,0.343532621860504,12.9658279418945,0.0,7.685791015625,0.755706489086151,24.268913269043,0.0,18.2741298675537,5.8770694732666,-0.151938214898109,25.6610164642334,0.0573077611625195,,3.68491554260254,35.4872283935547,0.966830551624298
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InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,1344.05004882812,1.43291473388672,6.62993574142456,2.62235641479492,2.48522448539734,0.846795797348022,3.34710741043091,0.0,1404.41857910156,2.0,0.0,2435.11645507812,0.53595107793808,12.9813594818115,0.142857149243355,6.89924383163452,1.22873520851135,24.0433826446533,0.0,8.07365989685059,5.78823328018188,0.139837875962257,23.9931087493896,-0.0393577180802822,,4.02589321136475,40.5396842956543,0.848474085330963
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InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,154.050003051758,0.0,2.34375,0.91981852054596,0.488938212394714,0.0,2.66666674613953,1.0,224.317779541016,1.0,0.0,237.654052734375,0.311242431402206,5.28974771499634,0.0,3.39047694206238,0.589073300361633,20.6870937347412,0.0,0.0,2.66997361183167,0.206535488367081,20.7647323608398,-0.106848865747452,87.4300003051758,1.75136542320251,8.99843120574951,0.81477677822113
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InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,850.070007324219,5.11293649673462,8.22684288024902,3.89029359817505,6.37894535064697,4.05038070678711,6.14400005340576,,1418.84057617188,,,1910.88977050781,0.341792225837708,14.3969869613647,0.0,11.1060810089111,2.58399653434753,51.2953643798828,0.0,5.51069116592407,11.2886247634888,0.201358571648598,42.2656745910645,-0.194342568516731,110.959999084473,9.15103435516357,49.6327514648438,0.447158604860306
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,296.059997558594,3.71890878677368,6.01171875,2.72970271110535,3.99146032333374,2.40251278877258,2.49343585968018,0.0,1881.42578125,2.0,0.0,3404.0927734375,0.486324965953827,11.6245155334473,0.200000002980232,7.48245429992676,0.96083414554596,34.5244216918945,0.0,14.3636169433594,6.50081920623779,-0.0961565524339676,29.6756954193115,0.0597569458186626,,5.86903953552246,65.8111114501953,0.828921914100647
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.05000019073486,0.0,1.0,0.0,0.0,0.0,,0.0,15.4143323898315,1.0,0.0,14.0874357223511,1127.91345214844,2.73203825950623,3.0,0.948683321475983,0.0,46.0090942382812,0.0,0.0,0.0,338.374053955078,33.2377510070801,0.0,86.25,0.0,0.0,
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InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,199.070007324219,0.181055873632431,4.0,0.166378632187843,0.137022063136101,0.0934911370277405,9.14285755157471,1.0,209.307205200195,2.0,3.0,228.426651000977,0.56227970123291,5.24350690841675,2.58640933036804,2.83726859092712,0.387556940317154,19.8827476501465,0.0,1.15470051765442,2.0553297996521,-0.163007602095604,18.8811492919922,0.321017652750015,116.669998168945,0.753125965595245,11.3461694717407,0.817462861537933
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InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,1102.05004882812,1.52466058731079,7.69526624679565,1.22619640827179,1.72813856601715,1.00441408157349,4.5,0.0,1304.86437988281,0.0,0.0,1940.74572753906,0.386661142110825,12.2526407241821,0.0,7.06551456451416,0.677426218986511,35.9199523925781,0.0,11.8114175796509,5.35523653030396,0.0162620153278112,25.3985843658447,0.082661084830761,,3.65130186080933,35.6408004760742,0.871705710887909
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,140.039993286133,0.268005818128586,3.11111116409302,0.0977283865213394,0.0966604053974152,0.0486815720796585,1.79999995231628,0.0,265.990264892578,1.0,0.0,310.947265625,0.147481873631477,4.27983808517456,0.0,2.31988120079041,0.0577350258827209,10.2689142227173,0.0,0.0,1.38356494903564,-0.0484479926526546,9.96519756317139,0.0549362823367119,0.0,0.839112281799316,8.9372091293335,0.386309921741486
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,285.029998779297,0.900191307067871,4.02216053009033,0.584611296653748,0.79638934135437,0.399133712053299,1.91999995708466,0.0,698.903930664062,2.0,0.0,1100.84362792969,0.0570435300469398,6.80516195297241,0.5,3.91012239456177,0.257319629192352,14.9089260101318,0.0,10.127366065979,2.75538396835327,-0.0162229556590319,15.2731170654297,-0.0115078771486878,34.1399993896484,1.96331775188446,20.8269233703613,0.836698830127716
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%29,415.059997558594,0.644287526607513,5.91499996185303,0.419836312532425,0.503469109535217,0.269269406795502,3.81096410751343,0.0,898.305236816406,0.0,1.0,1223.16967773438,0.257276147603989,8.47770118713379,0.0,4.9884729385376,0.301312297582626,23.3421745300293,0.0,5.75657844543457,3.46341633796692,0.0412155240774155,21.3062553405762,0.0456386096775532,,2.16759896278381,18.7186870574951,0.879399299621582
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0600004196167,1.00110292434692,3.3950617313385,2.77899146080017,3.65978360176086,0.45367643237114,1.5625,0.0,1112.02917480469,0.0,0.0,1797.39135742188,0.189304560422897,9.80336093902588,0.0,4.90168046951294,0.85042005777359,58.2765197753906,0.0,0.0,4.15168046951294,-0.0946522802114487,23.7104244232178,-0.0473261401057243,0.0,4.0044116973877,90.6973724365234,0.374617755413055
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%29,1006.15997314453,1.57254135608673,12.4592590332031,1.39180076122284,1.88547956943512,0.821957111358643,8.6982250213623,0.0,1746.84399414062,3.0,1.0,2839.3603515625,1.45464694499969,15.658763885498,1.42381393909454,8.6140718460083,0.827982544898987,49.9971656799316,2.0,9.16432857513428,6.05782175064087,0.988088190555573,47.0432205200195,-0.931849837303162,154.190002441406,3.87954211235046,65.1478652954102,0.833206951618195
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%2C1-2H3,1774.07995605469,2.18721675872803,10.5081214904785,2.65281128883362,2.64596772193909,1.15254080295563,6.53333330154419,0.0,1809.13952636719,1.0,0.0,2785.6416015625,0.813556492328644,17.4452991485596,0.0,9.79046726226807,1.72739160060883,45.9022827148438,0.0,18.8104515075684,8.17801570892334,-0.0640037804841995,38.523738861084,0.162132665514946,59.3199996948242,5.42592525482178,64.0767974853516,0.925059080123901
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,88.0199966430664,0.59917026758194,2.51999998092651,0.436435788869858,0.344206035137177,0.125988155603409,1.79999995231628,0.0,452.600219726562,0.0,0.0,564.630737304688,0.0509229935705662,5.57718801498413,0.0,2.95526051521301,0.377964466810226,23.4255065917969,0.0,5.65685415267944,2.30930733680725,-0.00233003846369684,11.9034748077393,-0.00136178592219949,0.0,1.30749583244324,14.8069496154785,0.551614582538605
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%29,274.059997558594,1.00280737876892,5.36507940292358,1.36522090435028,1.24924266338348,0.445324182510376,3.5,0.0,930.577270507812,1.0,1.0,1391.07458496094,0.447163045406342,9.89744091033936,0.5,5.08912324905396,0.720471560955048,40.4616661071777,0.0,6.03235626220703,4.01665639877319,-0.194338232278824,22.1835803985596,0.164240017533302,46.5299987792969,2.64384078979492,46.2324714660645,0.910674154758453
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%2C1-2H3,1375.06994628906,1.60073208808899,9.97229957580566,1.03859579563141,1.22557258605957,0.746604859828949,5.99728393554688,0.0,1497.61169433594,1.0,0.0,2289.68432617188,0.740772068500519,15.0645732879639,0.0,8.46217250823975,0.672832727432251,37.5306053161621,2.0,17.6330165863037,5.86330652236938,-0.152308851480484,32.9411239624023,0.277015149593353,,3.6948127746582,47.8535308837891,0.640739023685455
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,358.010009765625,0.779039084911346,2.34375,0.235702261328697,0.25,0.117851130664349,1.5,0.0,327.382263183594,0.0,0.0,374.345489501953,0.0269772820174694,4.69023466110229,0.0,3.14982986450195,0.16666667163372,7.35998821258545,0.0,3.04182171821594,2.39809012413025,-0.00447217142209411,7.16618537902832,-0.000343292398611084,26.0200004577637,1.64982986450195,5.33237028121948,0.350457340478897
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%29,394.070007324219,0.623534619808197,4.67999982833862,0.610434114933014,0.623062372207642,0.313660830259323,4.3878116607666,0.0,789.323608398438,2.0,1.0,1144.84313964844,0.298336118459702,7.84846973419189,1.5,4.43060493469238,0.565622448921204,23.9456043243408,0.0,5.85380077362061,3.26190948486328,0.0752434656023979,25.1114349365234,0.0536388121545315,110.029998779297,1.67259275913239,20.8252925872803,0.950120508670807
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,394.040008544922,0.57672393321991,5.77777767181396,0.50809121131897,0.528737425804138,0.270205736160278,3.27272725105286,0.0,627.04638671875,2.0,0.0,883.712585449219,0.560497939586639,7.9423942565918,0.142857149243355,3.9543604850769,0.25,17.0978755950928,0.0,8.59655952453613,2.56051349639893,0.200271517038345,15.9925518035889,-0.0743746683001518,52.5999984741211,1.72709548473358,22.3209190368652,0.725852787494659
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%29,765.130004882812,1.58153247833252,9.42768573760986,1.48486232757568,1.75102126598358,0.81821471452713,7.038733959198,0.0,1668.76000976562,4.0,1.0,2724.533203125,0.753110826015472,14.9818801879883,2.19557762145996,8.51706409454346,1.25786304473877,51.7134284973145,0.0,14.4383792877197,6.66270399093628,0.121464982628822,44.0287208557129,-0.0368135124444962,118.480003356934,3.72386336326599,62.3683853149414,0.865398168563843
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%2C1-3H3,2608.03002929688,1.84432637691498,11.4075002670288,1.82908844947815,2.1013240814209,1.02273321151733,7.33506965637207,0.0,1737.19714355469,0.0,0.0,2588.88305664062,0.433087289333344,16.8516178131104,0.0,9.69602966308594,1.36241543292999,30.3234062194824,0.0,18.0246696472168,7.39659214019775,-0.0238341130316257,31.9925518035889,0.0377779640257359,27.6900005340576,4.55578422546387,42.6530113220215,0.438077092170715
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,124.059997558594,0.591205477714539,3.80622839927673,0.94173264503479,1.09986865520477,0.284130305051804,2.25,0.0,671.283203125,2.0,0.0,1009.60852050781,0.135993793606758,7.26354789733887,0.5,3.66602420806885,0.511299014091492,29.6944217681885,0.0,5.11154460906982,2.89460110664368,-0.0212455000728369,17.3427772521973,-0.033577099442482,60.1599998474121,1.90005350112915,31.6846027374268,0.563085198402405
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%29,1605.0400390625,1.49697196483612,9.20918369293213,0.956827700138092,1.01747334003448,0.818955838680267,5.9504132270813,0.0,1287.078125,0.0,0.0,1836.19482421875,0.400459736585617,12.99001121521,0.0,7.1244912147522,0.67165869474411,22.8544330596924,1.0,11.0710687637329,5.26084232330322,0.0625398606061935,23.9936656951904,0.0527611821889877,,3.32289505004883,29.1874694824219,0.745176017284393
InChI%3D1S%2FCClN%2Fc2-1-3,2.01999998092651,0.0,2.0,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,0.0,13.36851978302,0.127181217074394,2.08110690116882,0.0,0.790553510189056,0.0,11.0727415084839,0.0,0.0,0.253546267747879,0.00706765288487077,4.11792278289795,0.0,23.7900009155273,0.0,0.0,0.735866904258728
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%2C11H2,876.059997558594,3.46967554092407,7.51300716400146,2.27472257614136,3.15866279602051,2.2895667552948,4.26035499572754,0.0,1149.76879882812,0.0,0.0,1803.46496582031,0.344862997531891,12.1555290222168,0.0,8.24893474578857,0.98254805803299,29.5519638061523,3.0,14.4207906723022,7.12454414367676,0.0073405560106039,29.3695545196533,0.00651648081839085,,5.94784021377563,39.2444381713867,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,200.0,0.335167527198792,3.11111116409302,0.179152488708496,0.174792468547821,0.0823979601264,1.79999995231628,0.0,387.989349365234,0.0,0.0,453.287109375,0.0,4.67120838165283,0.0,2.60760712623596,0.096225045621395,8.0,0.0,3.96540641784668,1.6148077249527,0.0,8.0,0.0,0.0,1.03527474403381,7.0,0.864959955215454
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%2C1-3H3,1429.05004882812,1.60089433193207,9.90397834777832,1.15230226516724,1.76410114765167,0.910751640796661,5.28979587554932,0.0,1353.05261230469,2.0,0.0,2049.28735351562,0.542907118797302,13.5734367370605,0.200000002980232,7.7458233833313,0.462558060884476,31.3961486816406,0.0,14.2187824249268,4.81777048110962,-0.0641415268182755,24.7786617279053,0.222382694482803,46.6100006103516,3.47140550613403,40.1422080993652,0.552558720111847
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%29,80.0299987792969,0.0,2.25,0.0608580633997917,0.0,0.0,4.0,0.0,117.620849609375,1.0,0.0,90.324577331543,0.195165738463402,3.01016235351562,0.0,1.19931364059448,0.149071201682091,6.49444532394409,0.0,0.0,0.770878255367279,0.0570457205176353,5.02445030212402,-0.023993007838726,46.3300018310547,0.166267320513725,2.88555788993835,0.757214188575745
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%29,415.059997558594,0.699345469474792,5.91499996185303,1.11230373382568,0.889656066894531,0.341015696525574,3.81096410751343,0.0,867.3154296875,0.0,1.0,1227.57019042969,0.352709263563156,9.74972629547119,0.0,4.80439043045044,0.53787088394165,32.6944198608398,0.0,6.4474196434021,3.50465774536133,-0.0297609008848667,20.7858657836914,0.108924016356468,45.060001373291,2.42682385444641,38.1765632629395,0.8033367395401
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,851.010009765625,1.3444105386734,3.59999990463257,1.52066850662231,1.88056206703186,0.915320217609406,2.21453285217285,0.0,642.672729492188,0.0,1.0,915.533935546875,0.0752622708678246,7.87793493270874,0.0,4.78990936279297,0.863500475883484,11.7744693756104,0.0,6.83080291748047,4.39344358444214,-0.0120851658284664,11.3320922851562,-0.00141777843236923,20.2299995422363,2.98719000816345,14.9962759017944,0.730384647846222
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%2C1-2H3,535.090026855469,1.83714950084686,6.96320009231567,2.22813415527344,3.04332137107849,1.00972270965576,4.56599283218384,1.0,1099.60949707031,0.0,0.0,1656.39868164062,0.571382164955139,13.6315879821777,0.0,8.70742702484131,1.41261446475983,55.5998229980469,1.0,3.48040437698364,7.02948188781738,0.329808801412582,38.3745613098145,-0.25175353884697,82.4800033569336,4.97243309020996,63.9124336242676,0.628029227256775
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%29,1094.06005859375,1.20643925666809,8.39273357391357,0.927522778511047,1.21761894226074,0.56406170129776,5.78566741943359,0.0,1224.83715820312,0.0,1.0,1875.19946289062,0.534758746623993,12.6327209472656,0.0,6.98101139068604,0.706757128238678,29.4150581359863,0.0,13.9592924118042,5.14271450042725,0.0860730707645416,27.0740013122559,0.00443347822874784,41.8199996948242,2.89777374267578,38.8159103393555,0.676620900630951
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%29,541.070007324219,1.02911341190338,8.0222225189209,0.82417219877243,0.906366407871246,0.438368439674377,5.0,0.0,1115.69921875,1.0,1.0,1647.515625,0.466754287481308,11.2339496612549,0.25,6.13524007797241,0.539568066596985,33.9857559204102,0.0,12.8046846389771,4.40555047988892,0.21894645690918,26.4442329406738,-0.349236398935318,61.689998626709,2.74128437042236,40.0517578125,0.81308901309967
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%29,1281.06005859375,1.23251724243164,6.07438039779663,1.01815342903137,1.47036910057068,0.858242869377136,5.26446294784546,0.0,1134.984375,0.0,0.0,1630.1513671875,0.328258574008942,11.5337657928467,0.0,6.87216854095459,1.55484712123871,23.9276924133301,0.0,0.94494080543518,5.66419172286987,0.381152480840683,21.0014228820801,-0.371913105249405,,2.72152900695801,24.499979019165,0.560673654079437
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%2C1-5H3,1301.05004882812,1.27129185199738,8.44444465637207,1.35819792747498,2.019127368927,0.611510455608368,4.4963264465332,0.0,1216.58874511719,2.0,0.0,1912.32104492188,0.675135433673859,12.5967149734497,0.200000002980232,6.38655233383179,0.65088826417923,23.4578647613525,0.0,8.05601978302002,4.63630247116089,-0.046521820127964,22.4911079406738,0.33311465382576,55.8400001525879,3.14649605751038,36.760066986084,0.754986226558685
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%29,721.049987792969,0.639119148254395,7.34999990463257,0.40736648440361,0.394677221775055,0.280723690986633,5.77777767181396,0.0,782.190612792969,0.0,1.0,1031.74621582031,0.436180055141449,9.58385372161865,0.0,4.75847434997559,0.44160071015358,18.6289024353027,0.0,6.45510816574097,3.31377935409546,0.294630765914917,18.1595726013184,-0.179339334368706,57.4199981689453,1.65579080581665,20.6575717926025,0.865693688392639
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%29,1063.06005859375,1.22604632377625,5.96982145309448,2.02742528915405,2.00426173210144,0.592036783695221,4.26666688919067,1.0,977.977600097656,1.0,0.0,1537.60034179688,0.505683839321136,12.2618455886841,0.0,6.32492589950562,1.76937770843506,34.0465621948242,0.0,5.85380077362061,5.79555225372314,0.417936623096466,30.0952663421631,-0.203292697668076,57.3699989318848,3.19294619560242,40.314338684082,0.913034319877625
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%2C13H2,1657.05004882812,2.22136640548706,9.08734703063965,1.75826609134674,2.29368257522583,1.28171324729919,5.01925945281982,0.0,1720.64086914062,0.0,0.0,2708.82958984375,0.294212251901627,14.2600069046021,0.0,8.49998664855957,0.928746819496155,33.1527061462402,0.0,12.8416290283203,6.5637903213501,-0.0021117920987308,29.308837890625,-0.0507647804915905,,4.73718118667603,39.2329559326172,0.806120038032532
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%29,2473.05004882812,1.64000129699707,12.3688888549805,0.736499011516571,1.02304577827454,0.97466778755188,7.42439746856689,0.0,1229.59497070312,0.0,0.0,1695.08544921875,0.837394177913666,14.9741163253784,0.0,8.99367046356201,0.321975260972977,27.8723449707031,0.0,11.9529457092285,5.85506391525269,-0.0902837142348289,28.3209190368652,0.398305952548981,,3.85796165466309,32.8735809326172,0.786711990833282
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%29,328.040008544922,0.706988573074341,5.02422142028809,0.960093557834625,0.797893106937408,0.341370403766632,3.32409977912903,,780.319885253906,,,1078.45239257812,0.186987280845642,8.60137176513672,0.0,4.60340785980225,0.472573101520538,29.559965133667,0.0,7.57937431335449,3.29439663887024,-0.00109663745388389,17.5679378509521,-0.022501839324832,32.5900001525879,2.21659779548645,32.6824417114258,0.792359530925751
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%2C1-3H3,1589.08996582031,1.55989801883698,12.1427717208862,1.31620895862579,1.49905526638031,0.764832019805908,7.57119989395142,0.0,1548.13269042969,1.0,0.0,2355.9296875,0.818706035614014,15.9872226715088,0.0,8.39499950408936,0.684409618377686,37.3239860534668,0.0,15.8731393814087,5.7998948097229,-0.061580378562212,34.8451194763184,0.0359046123921871,69.4800033569336,3.86300849914551,52.4173965454102,0.787513077259064
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%29,1234.0400390625,1.24642074108124,6.55401659011841,0.963741898536682,1.29813599586487,0.787663698196411,3.81096410751343,0.0,874.467224121094,0.0,1.0,1234.15881347656,0.266136974096298,9.95490550994873,0.0,5.9418625831604,0.433186739683151,16.8544330596924,0.0,5.19102096557617,4.15121936798096,0.186295419931412,16.3292026519775,-0.198853492736816,,2.90400981903076,22.3257579803467,0.678917706012726
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,1258.09997558594,11.2262506484985,9.83364868164062,6.58407163619995,11.3550128936768,12.0262660980225,8.0,2.0,1357.98132324219,0.0,0.0,1821.19775390625,0.595385253429413,16.7507877349854,0.0,14.4787397384644,4.38178062438965,57.9097175598145,0.0,0.0,15.9270429611206,0.397346585988998,55.9487342834473,-0.366467952728271,171.320007324219,13.5658483505249,61.4398422241211,0.871850490570068
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,721.059997558594,1.10713028907776,7.34999990463257,2.4761700630188,3.21433639526367,0.616293370723724,5.77777767181396,0.0,1268.05029296875,1.0,0.0,1662.412109375,0.303102254867554,12.8436946868896,0.0,7.03632116317749,1.22461128234863,46.4004707336426,0.0,2.17637634277344,6.14688587188721,0.101045526564121,25.0254306793213,-0.0436875633895397,45.6100006103516,3.87249732017517,53.3813018798828,0.617204785346985
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,520.059997558594,1.30794787406921,6.84000015258789,1.19823515415192,1.44020092487335,0.587034225463867,3.44250011444092,0.0,1337.90588378906,0.0,0.0,2093.9970703125,0.205220639705658,11.675443649292,0.0,6.58302116394043,0.571664392948151,36.8654594421387,4.0,12.4174356460571,4.8213062286377,-0.0761639997363091,27.2881927490234,-0.050009161233902,,3.36758232116699,45.4246215820312,0.802960276603699
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%29,1175.10998535156,1.62452936172485,7.92000007629395,2.14605331420898,2.999183177948,0.939735293388367,4.9886622428894,0.0,1601.95385742188,6.0,0.0,2746.41015625,0.37146258354187,13.5449914932251,3.1143274307251,7.52378988265991,1.35506510734558,35.2145195007324,0.0,5.60793161392212,6.34162855148315,-0.0313447676599026,34.9408378601074,0.0448005571961403,140.059997558594,3.63772749900818,48.3741340637207,0.88200318813324
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%2C1-2H3,1654.05004882812,2.2006471157074,9.0,2.27008318901062,2.46572494506836,1.0022120475769,5.51770114898682,,1666.56994628906,1.0,0.0,2411.59497070312,0.444388508796692,16.1278419494629,0.0,9.14603614807129,1.76344215869904,43.7489128112793,0.0,16.5227203369141,7.95922899246216,0.089429996907711,33.5639343261719,-0.0248885825276375,35.5299987792969,4.81392240524292,41.5564880371094,0.831699430942535
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%2C1-3H3,1884.05004882812,1.82313895225525,7.05078125,3.23851037025452,3.0693359375,1.1090407371521,4.73338222503662,0.0,1471.42553710938,0.0,1.0,2317.80737304688,0.268169939517975,13.8732557296753,0.0,7.83930349349976,2.06355404853821,30.5671863555908,0.0,6.61037969589233,7.28543949127197,-0.0216099880635738,25.4747428894043,0.0330466330051422,,4.57131814956665,35.4500503540039,0.718470692634583
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%2C6H2,954.070007324219,1.63957619667053,5.78000020980835,1.46335124969482,2.32610321044922,1.09604012966156,2.88000011444092,0.0,1334.40026855469,0.0,0.0,2251.54858398438,0.556942045688629,11.7990818023682,0.0,6.8778018951416,0.781547605991364,37.0544090270996,0.0,8.03965854644775,5.35858964920044,-0.036921925842762,27.4227561950684,0.112313844263554,,3.77241659164429,39.6925430297852,0.569624960422516
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,569.080017089844,1.16360104084015,6.25,2.21410799026489,2.25105738639832,0.720294833183289,4.0,1.0,796.617309570312,2.0,0.0,1205.74035644531,0.470208436250687,11.2868919372559,0.5,7.13374519348145,1.22706735134125,33.0105018615723,0.0,5.85380077362061,6.25799083709717,0.348315328359604,32.4600944519043,-0.233015611767769,103.730003356934,4.47626686096191,37.6506958007812,0.928123116493225
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1043.03002929688,1.89902973175049,6.47750854492188,0.930532336235046,1.62101149559021,0.932142496109009,3.59183669090271,0.0,964.311828613281,1.0,0.0,1281.53381347656,0.206883445382118,10.1073045730591,0.0,6.71126556396484,0.332189947366714,21.2622108459473,0.0,5.72054958343506,4.99203586578369,0.13592617213726,18.1702175140381,-0.0589711889624596,45.6100006103516,3.62861251831055,22.8344020843506,0.93126654624939
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,228.361831665039,0.0,0.0,135.155410766602,0.129209727048874,4.80909824371338,0.0,2.4432008266449,1.4578629732132,62.6835975646973,0.0,0.0,3.31373596191406,0.031750425696373,12.5561504364014,0.0,0.0,0.0,0.0,0.486965835094452
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,86.0500030517578,0.757674813270569,3.1640625,1.43480038642883,1.4123170375824,0.24280709028244,2.5,0.0,797.747131347656,0.0,0.0,1154.87866210938,0.240633562207222,8.2148380279541,0.0,4.20901727676392,1.90415191650391,42.2110023498535,1.0,3.30192732810974,4.51179122924805,-0.0379353202879429,19.1393203735352,0.115531235933304,,1.79692077636719,30.2516899108887,0.609668731689453
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1024.10998535156,0.721085786819458,11.5520000457764,1.66264796257019,1.13448333740234,0.427973181009293,9.58579921722412,0.0,1341.61596679688,2.0,0.0,1618.982421875,0.605052053928375,15.0960817337036,0.16666667163372,8.74017906188965,1.16998076438904,43.9210891723633,0.0,0.0,6.67671966552734,0.20611684024334,34.3384819030762,-0.0712106227874756,159.699996948242,3.97332954406738,46.1549682617188,0.730424046516418
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,251.029998779297,0.424472123384476,4.13265323638916,0.367900490760803,0.404318660497665,0.131597489118576,2.21453285217285,0.0,471.500305175781,1.0,1.0,646.600219726562,0.340864390134811,6.07311105728149,0.25,3.11745357513428,0.17838516831398,13.3234071731567,0.0,5.55315780639648,2.00873064994812,0.106573946774006,12.3283681869507,-0.161003842949867,46.5299987792969,1.30935895442963,16.6567363739014,0.819393336772919
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,177.885971069336,0.0,0.0,105.975578308105,0.146240457892418,3.97903060913086,0.0,1.96396100521088,0.841697573661804,27.1382598876953,0.0,0.0,2.22692251205444,0.0365601144731045,8.85521221160889,0.0,0.0,0.0,0.0,0.623574137687683
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%29,814.070007324219,1.27753162384033,6.18549346923828,1.23224484920502,1.48014712333679,0.815415441989899,4.23140478134155,0.0,1372.60510253906,2.0,0.0,2181.29443359375,0.347420930862427,11.0421352386475,0.5,6.40692186355591,0.870458662509918,28.1166439056396,2.0,7.8993673324585,5.09433889389038,0.152023047208786,29.893159866333,-0.183246836066246,106.349998474121,3.15368890762329,37.8885307312012,0.603884935379028
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%2C1-4H3,1081.09997558594,2.4225537776947,9.27392292022705,1.84358870983124,2.78801798820496,1.64914071559906,5.48960304260254,0.0,1735.22204589844,2.0,0.0,2895.697265625,0.857136726379395,15.4648294448853,0.16666667163372,9.48825645446777,1.16746771335602,46.6746520996094,1.0,4.05879878997803,7.01187181472778,-0.0663617625832558,35.5846214294434,0.26993465423584,,4.34520292282104,59.3024444580078,0.916435837745667
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,192.059997558594,1.95223665237427,3.3950617313385,4.48108768463135,6.42127370834351,0.998824298381805,1.5625,0.0,1161.49096679688,0.0,0.0,1878.3134765625,0.298728197813034,10.2674617767334,0.0,5.92792224884033,1.30930733680725,58.2765197753906,0.0,0.0,5.69027423858643,-0.149364098906517,23.7104244232178,-0.0746820494532585,0.0,5.8567099571228,90.6973724365234,0.531505107879639
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%29,1610.06005859375,3.05255317687988,7.92000007629395,2.31317949295044,3.3968391418457,1.60999727249146,4.15879011154175,0.0,1824.99157714844,1.0,1.0,3001.85205078125,0.37355563044548,14.6855134963989,0.25,9.33859729766846,0.988576531410217,39.1094207763672,0.0,14.9977378845215,7.71669626235962,0.294597148895264,31.7864189147949,-0.258606433868408,,6.12692928314209,48.5722770690918,0.75868558883667
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%29,347.070007324219,0.200148522853851,8.31999969482422,0.224165916442871,0.223265647888184,0.0807488411664963,6.1875,0.0,519.741088867188,0.0,2.0,616.236511230469,0.561537504196167,7.7986364364624,0.25,3.67940449714661,0.150623053312302,17.7633590698242,0.0,2.2941734790802,1.9440233707428,0.0140708051621914,15.5468530654907,-0.213020637631416,110.559997558594,1.00571620464325,19.9307346343994,0.839513659477234
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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%29,879.059997558594,0.715730845928192,5.91499996185303,0.606863439083099,0.84347414970398,0.528456151485443,5.03999996185303,0.0,905.2041015625,0.0,0.0,1260.39147949219,0.357147037982941,10.2603712081909,0.0,5.5050163269043,0.791864573955536,24.5126934051514,0.0,0.0,4.35557508468628,0.350153028964996,18.6135902404785,-0.387172669172287,,1.75650143623352,22.7315120697021,0.877278625965118
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%2C1-2H3,1645.06005859375,2.79886937141418,9.87128162384033,2.83225297927856,3.18116474151611,1.34226477146149,5.79561042785645,0.0,1971.08813476562,1.0,0.0,2876.61352539062,0.536445260047913,18.6054344177246,0.0,10.3705348968506,2.54304909706116,117.199577331543,0.0,18.8104515075684,9.9875831604004,-0.00556599581614137,43.1319961547852,0.081038810312748,59.3199996948242,5.32317113876343,54.6780128479004,0.807654798030853
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%2C1-2H3,1129.10998535156,1.59360158443451,9.08734703063965,1.29876804351807,1.8911052942276,0.937587320804596,5.25,0.0,1269.35473632812,4.0,0.0,2124.94848632812,0.491315126419067,13.0916547775269,1.44224953651428,7.13075828552246,0.641170024871826,33.0439605712891,0.0,7.89949941635132,5.05316877365112,0.0322883389890194,28.9563312530518,-0.0117731476202607,97.5400009155273,3.28121733665466,50.0554466247559,0.84149295091629
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%2C1-2H3,682.080017089844,2.91153860092163,6.18549346923828,4.90544033050537,4.91610479354858,2.15002489089966,3.02958583831787,1.0,1300.15625,2.0,0.0,2135.51782226562,0.626493692398071,12.8878450393677,0.25,9.56334209442139,2.5055718421936,40.3637847900391,0.0,8.50282955169678,10.1479082107544,0.44041919708252,40.1371078491211,-0.508147478103638,,8.28730201721191,49.0133743286133,0.823709487915039
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,169.020004272461,0.308288514614105,2.51999998092651,0.197177410125732,0.155508920550346,0.0569202154874802,1.79999995231628,0.0,339.597503662109,0.0,1.0,425.971496582031,0.0707517489790916,4.33396482467651,0.0,2.33364915847778,0.17076064646244,9.13445663452148,0.0,5.65685415267944,1.5915322303772,-0.00484593026340008,8.49827766418457,-0.00194008101243526,46.25,0.893088161945343,7.99655437469482,0.675031125545502
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%2C1H3,512.059997558594,1.77165150642395,5.76000022888184,1.37785613536835,2.3014349937439,1.07084047794342,2.87970614433289,0.0,1234.04528808594,2.0,0.0,2070.79956054688,0.512093722820282,10.6768608093262,0.200000002980232,6.26085758209229,0.646127700805664,33.5239028930664,0.0,8.82600879669189,4.74610614776611,0.0792026743292809,25.1182308197021,0.179964393377304,,3.47922301292419,39.1227722167969,0.717501103878021
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%2C1-3H3,1141.06005859375,1.29280471801758,7.31985712051392,1.17084240913391,1.79791593551636,0.69880086183548,3.62130188941956,0.0,1229.58532714844,2.0,0.0,2020.59594726562,0.697533071041107,11.8807916641235,0.200000002980232,6.38258934020996,0.567105054855347,23.8178520202637,0.0,9.96413612365723,4.6164813041687,-0.00527224410325289,24.0172805786133,0.303887844085693,,3.13614439964294,36.3140907287598,0.728857696056366
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%29,1027.05004882812,1.86355423927307,6.18549346923828,2.42541885375977,2.76627659797668,0.898856818675995,3.36596059799194,0.0,1358.80993652344,0.0,2.0,2178.38159179688,0.254031389951706,12.2996616363525,0.142857149243355,7.14611101150513,1.19112622737885,36.3344345092773,0.0,8.69058513641357,6.04443788528442,-0.0435420349240303,24.9000301361084,-0.00631338218227029,52.8199996948242,4.62678146362305,54.7174377441406,0.769858062267303
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.430706411600113,2.72222232818604,0.69114488363266,0.549603521823883,0.136375516653061,1.70414197444916,0.0,441.837127685547,0.0,1.0,601.582214355469,0.0577729977667332,5.67926454544067,0.0,2.96164059638977,0.363210737705231,9.77446937561035,0.0,5.85380077362061,2.26856184005737,-0.0144942896440625,9.33209228515625,0.00738464342430234,20.2299995422363,1.49049186706543,10.6641836166382,0.678694307804108
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,601.030029296875,1.37801265716553,4.34911251068115,0.835825800895691,1.06333565711975,0.744451701641083,2.20415234565735,0.0,1091.0234375,0.0,0.0,1841.34167480469,0.107339143753052,8.64336585998535,0.0,5.07798194885254,0.488216191530228,17.079963684082,1.0,16.7830562591553,3.89264726638794,-0.0116993337869644,18.6647415161133,-0.0403198376297951,,2.660893201828,26.4956665039062,0.991028487682343
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InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,544.039978027344,0.584344267845154,4.296875,0.464261829853058,0.732688903808594,0.368961304426193,3.515625,0.0,479.616424560547,1.0,0.0,660.572082519531,0.582213878631592,7.57215070724487,0.0,4.05795669555664,0.414266437292099,15.0978765487671,0.0,2.30940103530884,2.92510581016541,0.249255999922752,14.3246440887451,-0.252439826726913,44.7599983215332,1.58915197849274,14.9925518035889,0.717959105968475
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,520.010009765625,1.45710682868958,2.08264470100403,1.70710682868958,2.06066012382507,0.5,1.79999995231628,0.0,441.117126464844,0.0,0.0,598.176391601562,0.113983675837517,6.24264049530029,0.0,4.41421365737915,1.70710682868958,8.35998821258545,0.0,0.0,4.8284273147583,0.0183147843927145,8.66474056243896,0.00603675283491611,,2.91421365737915,7.16618537902832,0.505160927772522
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,19.0400009155273,0.0,2.22222232818604,1.94381725788116,0.0,0.0,3.0,0.0,362.415679931641,0.0,0.0,342.378082275391,0.20918470621109,5.69027423858643,0.0,2.95194792747498,0.857142865657806,36.8510131835938,0.0,0.0,2.99647283554077,-0.104592353105545,12.8069496154785,0.0697282329201698,0.0,1.71428573131561,34.8510131835938,0.592580914497375
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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%2C1-3H3,1469.06005859375,1.34212267398834,6.84000015258789,1.87243902683258,1.86849462985992,0.743900299072266,4.4963264465332,0.0,1296.13427734375,0.0,1.0,2016.54553222656,0.418490797281265,12.814884185791,0.0,7.06704139709473,1.84972977638245,30.3416557312012,0.0,8.45763683319092,6.42242479324341,-0.0349109284579754,25.1389274597168,0.091221734881401,60.1699981689453,3.476322889328,35.7742614746094,0.795287370681763
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%2C1-2H3,1645.06005859375,2.28256034851074,9.87128162384033,2.40368151664734,2.63956999778748,1.07736527919769,5.79561042785645,0.0,1811.08508300781,1.0,0.0,2695.203125,0.558789670467377,16.9452991485596,0.0,9.54046726226807,1.80074167251587,46.1089019775391,0.0,18.8104515075684,8.22262954711914,-0.000114276852400508,35.7301216125488,0.0854881331324577,59.3199996948242,5.04648208618164,47.2761383056641,0.775332808494568
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%2C1-2H3,814.090026855469,2.71691417694092,6.63520431518555,4.74324178695679,4.57761096954346,1.82020795345306,3.55555558204651,,1307.13879394531,1.0,0.0,2035.63879394531,0.504751443862915,12.9795970916748,0.0,9.6092185974121,2.45992827415466,40.3092918395996,0.0,6.5518536567688,10.0795593261719,0.293909937143326,40.5249900817871,-0.354140281677246,130.029998779297,8.13727188110352,48.3471717834473,0.890100419521332
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1114.03002929688,1.3264023065567,7.3125,0.913992822170258,1.32603025436401,0.772484064102173,7.03999996185303,0.0,906.892700195312,1.0,0.0,1109.357421875,0.208113744854927,10.8562278747559,0.0,6.37158870697021,1.04010343551636,21.2622108459473,0.0,3.91332173347473,5.60686302185059,0.144861578941345,17.1702175140381,-0.0708579793572426,45.6100006103516,2.49090623855591,20.1667728424072,0.755986988544464
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%2C1-3H3,1286.09997558594,2.37747883796692,9.0,1.70890617370605,2.67664432525635,1.67750775814056,5.09342575073242,0.0,1711.43823242188,1.0,0.0,2993.30590820312,0.971291303634644,15.1015119552612,0.0,8.74050235748291,1.09606504440308,41.9068870544434,1.0,7.61990022659302,7.08116912841797,-0.0241425950080156,34.9095115661621,0.236136689782143,,4.59855556488037,55.9631538391113,0.853270709514618
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,61.0299987792969,0.0,2.25,0.0456435456871986,0.0,0.0,4.0,0.0,93.8053283691406,0.0,1.0,72.0409851074219,0.259615421295166,2.85546183586121,0.0,1.08597922325134,0.0456435456871986,6.90892601013184,0.0,0.0,0.509276688098907,0.142307981848717,5.16246128082275,-0.0428490415215492,53.310001373291,0.193349167704582,2.49827718734741,0.491231739521027
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,919.039978027344,1.17809188365936,6.43787002563477,0.945359408855438,1.10783922672272,0.634576857089996,3.32179927825928,0.0,1113.48059082031,0.0,0.0,1750.05871582031,0.340085357427597,10.4352989196777,0.0,5.52816295623779,0.451184451580048,20.268913269043,0.0,15.0080585479736,3.91345882415771,-0.0531510189175606,20.660737991333,0.0924159958958626,70.5,2.800288438797,31.100040435791,0.579666972160339
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%29,2174.10009765625,2.0638587474823,12.69753074646,1.99808990955353,1.90088188648224,1.10510015487671,10.0017232894897,0.0,2024.63159179688,0.0,0.0,3067.30712890625,0.735583603382111,19.0046310424805,0.0,10.6457033157349,1.96494150161743,45.4522171020508,0.0,20.1678562164307,8.73727607727051,0.177283003926277,41.8478088378906,0.0135939018800855,,5.05960083007812,59.6956214904785,0.772259950637817
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,290.019989013672,0.839010834693909,3.1640625,0.441986858844757,0.569400668144226,0.366250514984131,1.60000002384186,0.0,552.516235351562,1.0,0.0,830.081115722656,0.244870468974113,6.04011106491089,0.0,3.64682960510254,0.219913199543953,12.5489377975464,0.0,8.44211196899414,2.58179330825806,0.0529459789395332,12.9962759017944,-0.0294161457568407,,1.79486393928528,15.6604595184326,0.898494958877563
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,114.029998779297,0.0,3.20000004768372,0.0322748608887196,0.0322748608887196,0.0,5.33333349227905,0.0,139.028106689453,0.0,1.0,112.48445892334,0.251423269510269,3.56256866455078,0.0,1.67351281642914,0.0456435456871986,7.90892601013184,0.0,0.5,0.738165259361267,0.121631443500519,6.16246128082275,-0.0234279092401266,53.310001373291,0.281056076288223,3.49827718734741,0.650118887424469
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%29,16417.150390625,7.5932936668396,21.9657135009766,6.3322696685791,9.326904296875,4.62508964538574,11.4667711257935,0.0,4942.9794921875,1.0,3.0,8713.416015625,2.11632251739502,39.455982208252,0.607379555702209,23.2689037322998,3.23596811294556,75.2025527954102,0.0,45.442325592041,19.4905586242676,-0.0454118326306343,78.3025741577148,-0.134347945451736,,14.2921676635742,143.1455078125,
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,201.089996337891,0.676073610782623,5.55765581130981,0.878476858139038,0.983613908290863,0.311330437660217,3.25,0.0,641.642272949219,6.0,0.0,1039.01818847656,0.205123513936996,7.94583129882812,3.1143274307251,3.92096614837646,0.440438449382782,21.7267780303955,0.0,5.11154460906982,2.88035082817078,0.0278421845287085,19.8193511962891,-0.028685225173831,137.460006713867,1.94183719158173,30.3145866394043,0.493830353021622
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%2C1-4H3,2139.05004882812,2.33313965797424,10.7142858505249,1.66449368000031,2.72431468963623,1.68657195568085,6.57439422607422,0.0,1480.32507324219,2.0,0.0,2102.47412109375,0.404798656702042,15.078501701355,0.25,9.43458557128906,1.03424668312073,30.8111476898193,0.0,13.5262975692749,7.60739374160767,-0.121960677206516,27.0554981231689,-0.177381709218025,81.0299987792969,4.98520183563232,35.9912605285645,0.789945840835571
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%2C1-7H3,2563.03002929688,1.06205248832703,11.5226335525513,1.66695773601532,1.53779053688049,0.934358060359955,13.1944446563721,0.0,1209.50207519531,1.0,0.0,1494.00817871094,0.437928080558777,15.439923286438,0.0,8.26603126525879,1.58550930023193,24.3234062194824,0.0,7.7428503036499,6.97328424453735,0.0441020168364048,22.6604595184326,0.0228212457150221,35.5299987792969,3.64492082595825,25.3283672332764,0.903488218784332
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%29,420.040008544922,0.660433828830719,5.02422142028809,0.673308968544006,0.459647655487061,0.272253513336182,3.70370364189148,0.0,706.278747558594,1.0,0.0,946.469360351562,0.284462541341782,8.29875659942627,0.0,4.21047210693359,0.541565895080566,22.2071990966797,0.0,6.29469060897827,3.26790857315063,0.208984345197678,16.1147556304932,-0.110226586461067,32.3400001525879,1.75364923477173,20.730676651001,0.73164027929306
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,10.0200004577637,0.0,2.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,24.6561908721924,0.104592353105545,2.97489356994629,0.0,1.60356748104095,0.0,18.4255065917969,0.0,0.0,0.909137308597565,0.0174320582300425,5.90347480773926,0.0,0.0,0.0,0.0,0.617250561714172
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%2C1-2H3,442.089996337891,1.43395364284515,7.13580226898193,1.72501111030579,1.88407516479492,0.720889091491699,4.23140478134155,1.0,1166.32177734375,1.0,0.0,1811.876953125,0.666208922863007,13.0717735290527,0.0,6.66548347473145,0.804750144481659,58.5993041992188,0.0,8.04132747650146,5.01549291610718,0.544003784656525,37.5442314147949,-0.2851822078228,54.5699996948242,3.59411907196045,63.0693283081055,0.761569321155548
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.366929084062576,2.72222232818604,0.616456806659698,0.658118009567261,0.165854141116142,1.4693877696991,0.0,443.674011230469,0.0,1.0,608.240539550781,0.0539319403469563,5.67926454544067,0.0,2.96762371063232,0.344576835632324,9.77446937561035,0.0,4.58575630187988,2.24041557312012,0.00621890975162387,9.33209228515625,-0.0118222991004586,20.2299995422363,1.43949389457703,12.3283681869507,0.675874888896942
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%2C1-5H3,1387.06994628906,1.6330189704895,6.85714292526245,2.1981954574585,2.45004916191101,0.932654917240143,4.30839014053345,0.0,1533.22973632812,1.0,0.0,2581.24340820312,0.537991583347321,14.7491464614868,0.0,7.7752423286438,2.20462489128113,40.4688911437988,0.0,6.50159645080566,7.30938148498535,0.10136341303587,29.422477722168,0.00276576145552099,,3.63718104362488,51.720890045166,0.814343392848969
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%2C22H2,311.140014648438,1.78605651855469,7.78799343109131,2.09397912025452,2.89259958267212,0.97088211774826,4.54321002960205,0.0,1707.32885742188,1.0,0.0,3100.08569335938,0.987892389297485,13.8846235275269,0.0,7.526695728302,1.18084812164307,58.7799453735352,2.0,7.67534255981445,6.19333171844482,-0.115661896765232,41.481071472168,0.179649606347084,,4.18052768707275,77.9726333618164,0.869499564170837
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%29,772.150024414062,1.30607664585114,11.6201581954956,1.27839088439941,1.45984244346619,0.602151036262512,8.62809944152832,0.0,1431.2666015625,0.0,2.0,2262.330078125,1.34256958961487,15.8044118881226,0.25,8.3184814453125,0.88196462392807,55.5469589233398,0.0,13.0609283447266,6.00929927825928,0.337180703878403,42.2633094787598,-0.0583386234939098,83.6399993896484,3.57955932617188,73.2384414672852,0.578928887844086
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%29,154.020004272461,0.0589255653321743,4.16666650772095,0.0680413842201233,0.0580769516527653,0.0,3.83999991416931,0.0,200.170608520508,1.0,0.0,172.791488647461,0.272876739501953,4.30806064605713,0.0,2.10095357894897,0.0481125228106976,8.54893779754639,0.0,1.41421353816986,0.956172466278076,0.0750105679035187,6.99627590179443,-0.0217447988688946,26.2999992370605,0.453263133764267,5.99627590179443,0.826145231723785
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,305.019989013672,0.538210809230804,3.11111116409302,0.100000001490116,0.106066018342972,0.341227769851685,2.22222232818604,0.0,349.253570556641,0.0,1.0,390.70556640625,0.149716675281525,4.92996120452881,0.0,3.11699485778809,0.0707106813788414,9.13445663452148,0.0,2.44179677963257,2.10860872268677,0.0312913693487644,8.66446208953857,-0.00867316219955683,,1.35281479358673,9.99655437469482,0.425992220640182
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,289.089996337891,1.51746463775635,5.55765581130981,2.60245728492737,2.49464178085327,0.818833470344543,3.49519896507263,1.0,969.223388671875,0.0,0.0,1481.35949707031,0.587785661220551,12.2173748016357,0.0,7.5323600769043,1.41261446475983,53.5998229980469,1.0,2.82842707633972,6.77298021316528,0.367950886487961,36.3745613098145,-0.305433213710785,,4.85276556015015,58.7547569274902,0.840376496315002
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%2C1-2H3,790.119995117188,1.79836523532867,7.08692455291748,1.84699952602386,2.5528392791748,1.00670182704926,4.34567880630493,0.0,1715.40173339844,3.0,0.0,2960.32543945312,0.699753224849701,13.8193988800049,0.595275402069092,7.96466159820557,1.37206614017487,51.3207092285156,0.0,6.08969736099243,6.5626916885376,0.349033504724503,39.8184700012207,-0.345245897769928,,3.87579941749573,59.2339859008789,0.714287936687469
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,352.059997558594,2.05656957626343,2.75,2.93629193305969,3.81399273872375,0.98984706401825,1.70132327079773,0.0,1133.42126464844,4.0,0.0,1954.45104980469,0.324301987886429,7.78142642974854,1.62865054607391,5.2593731880188,1.28307926654816,27.3533821105957,0.0,1.63299322128296,5.27919578552246,0.0306772291660309,28.9047393798828,-0.144587486982346,,4.37070941925049,33.4524269104004,0.510738611221313
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%29,494.040008544922,0.538180232048035,5.77777767181396,0.483002573251724,0.584433495998383,0.276656687259674,4.88888883590698,0.0,717.239807128906,0.0,1.0,946.474548339844,0.300720065832138,8.82332038879395,0.0,4.65366125106812,0.540044903755188,23.6216793060303,0.0,5.98511123657227,3.477290391922,0.169149279594421,17.2803840637207,-0.0679980739951134,41.8199996948242,1.60915231704712,20.3983058929443,0.537784993648529
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%2C1-2H3,784.039978027344,1.39078009128571,7.34999990463257,1.14199006557465,1.40148568153381,0.839963138103485,4.81663513183594,0.0,1105.55578613281,1.0,0.0,1458.7119140625,0.237367153167725,11.1448211669922,0.0,6.69466495513916,0.530440151691437,30.9749641418457,0.0,8.25508785247803,4.71636581420898,0.143806740641594,22.121955871582,-0.082731194794178,45.6100006103516,3.53200483322144,31.7450771331787,0.605311274528503
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%2C1-2H3,916.059997558594,0.817119419574738,9.84959983825684,0.571114242076874,0.732654929161072,0.387391597032547,6.11999988555908,0.0,920.075134277344,3.0,0.0,1289.36865234375,0.850766003131866,11.3802108764648,0.512992799282074,6.18588733673096,0.286596477031708,24.6468143463135,0.0,11.0235061645508,3.64720773696899,0.116195566952229,22.9888286590576,0.202155575156212,78.9000015258789,2.26876330375671,32.2019500732422,0.847310423851013
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,231.119995117188,0.667389750480652,5.36507940292358,0.654698491096497,0.652071237564087,0.266233772039413,3.5,0.0,512.030212402344,6.0,0.0,793.209838867188,0.263083457946777,7.25409173965454,3.1143274307251,3.59281182289124,0.400000005960464,21.8067417144775,0.0,0.0,2.65711736679077,0.38452285528183,20.3978710174561,-0.391737699508667,,1.6722936630249,27.6435871124268,0.517159879207611
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%29,659.039978027344,1.62337851524353,3.86776852607727,0.851616382598877,1.36096084117889,1.03595471382141,1.75999999046326,0.0,1046.23681640625,0.0,0.0,1694.97827148438,0.195644080638885,8.60305976867676,0.0,6.02056169509888,0.34552201628685,21.2077178955078,0.0,8.68047523498535,4.66793203353882,-0.0122238481417298,20.3366813659668,0.0627132728695869,,3.66204619407654,20.3868732452393,0.705345869064331
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,494.070007324219,0.480935782194138,7.3125,0.739745199680328,0.80246776342392,0.123080663383007,5.48096895217896,0.0,718.696838378906,1.0,1.0,879.05810546875,0.500825941562653,9.33009624481201,0.16666667163372,4.91400766372681,0.447005808353424,23.5311241149902,0.0,0.0,3.19255828857422,0.0755857601761818,18.8864231109619,0.117517948150635,99.7900009155273,1.8198299407959,27.8798160552979,0.795947730541229
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%29,834.099975585938,0.95037716627121,10.7142858505249,0.662158608436584,0.850423991680145,0.393195003271103,7.90842866897583,0.0,1360.98071289062,0.0,2.0,1883.67993164062,0.74254035949707,13.4924612045288,0.090909093618393,6.6298041343689,0.479077249765396,38.7933349609375,0.0,6.8165454864502,4.30932474136353,0.554872155189514,28.6616039276123,-0.386142015457153,185.960006713867,2.47907018661499,38.6935348510742,0.915047883987427
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,7.01000022888184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,1.0,0.0,0.0,0.156959161162376,1.11535501480103,0.0,0.288675129413605,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,17.0699996948242,0.0,0.0,0.667503952980042
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,1015.05999755859,5.30291700363159,6.55401659011841,4.59107398986816,7.70150947570801,5.70128536224365,7.875,1.0,1156.08557128906,0.0,0.0,1508.74377441406,0.323013633489609,13.4536924362183,0.0,10.2177677154541,4.52800750732422,40.5826110839844,0.0,0.0,12.2639818191528,0.203384175896645,36.3139381408691,-0.193389430642128,110.959999084473,8.61229228973389,36.389705657959,0.953008353710175
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%2C1-2H3,1850.07995605469,1.68630254268646,13.2231407165527,0.750617384910583,0.984640419483185,1.02587997913361,8.71005916595459,0.0,1330.12426757812,5.0,0.0,1877.1064453125,0.386456578969955,15.1030654907227,2.07621812820435,8.70460224151611,0.420629739761353,31.3667907714844,0.0,12.7224225997925,5.91627931594849,-0.0165358185768127,29.5425109863281,-0.00755815440788865,94.5800018310547,3.82730865478516,42.0888671875,0.864968419075012
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