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

SMILES,SC-3,ATSc5,ATSm4,khs.sOH,VP-5,khs.dsssP,ATSm5,VP-6,VP-7,Kier2,khs.dO,Kier3,ATSp1,MDEO-22,VP-0,MDEO-11,MDEO-12,MDEC-22,SCH-5,MDEN-22,MDEC-33,VC-3,khs.ssS,MDEC-23,VCH-5,ATSc1,VPC-4,SPC-6,ATSc2,VPC-5,VP-3,TopoPSA,ATSm1,VPC-6,VP-4,ATSc3,ATSm2,fragC,ATSm3,ATSc4
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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%2C1-3H3,1.06423509120941,-0.0799171626567841,34.4866714477539,0.0,1.35410368442535,0.0,29.8229217529297,0.606803238391876,0.360864609479904,7.85204076766968,1.0,4.02337455749512,1244.41906738281,0.0,12.2967262268066,0.0,0.333333343267441,9.66308879852295,0.0,0.0,4.50879764556885,0.496786832809448,0.0,14.1664810180664,0.0,0.351166874170303,1.15595817565918,6.01356649398804,-0.18556934595108,1.55945336818695,3.47625875473022,29.5400009155273,21.9089260101318,1.59715485572815,2.33170771598816,-0.0768917500972748,22.4948310852051,1384.03002929688,30.7124824523926,0.173260554671288
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%2C1-2H3,1.49379348754883,-0.245933249592781,49.722240447998,0.0,2.1231734752655,0.0,44.6050262451172,1.13411295413971,0.695627570152283,10.6837606430054,1.0,5.75778532028198,1862.4814453125,0.434126824140549,16.1613292694092,0.0,0.458566069602966,15.5708599090576,0.0,0.0,6.64349460601807,0.710176825523376,0.0,23.84543800354,0.0,0.711455285549164,1.4532151222229,7.62748765945435,-0.409012377262115,1.782719373703,4.69231748580933,,38.1706161499023,1.9645448923111,3.0910267829895,-0.0707837417721748,33.7749366760254,1899.06005859375,46.2801399230957,0.278423577547073
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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%29,0.81649661064148,-0.0077746300958097,18.1627388000488,0.0,1.3459450006485,0.0,17.1627388000488,0.863338470458984,0.547972500324249,15.3900003433228,1.0,19.0588226318359,917.392272949219,0.0,12.8791284561157,0.0,0.5,19.1782283782959,0.0,0.0,0.0666666701436043,0.155502110719681,0.0,3.66455483436584,0.0,0.376236647367477,0.109956599771976,0.288675129413605,-0.257107794284821,0.0777510553598404,3.191890001297,88.1999969482422,22.6289024353027,0.0549782998859882,2.08023023605347,0.106714904308319,20.6610164642334,2120.05004882812,23.0168952941895,-0.029239559546113
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InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.816229462623596,0.0607315376400948,35.5335540771484,,1.4793416261673,,36.8369598388672,0.801738023757935,0.354189842939377,8.22684288024902,,3.99583768844604,1180.94067382812,0.0,11.9580812454224,0.0,0.25,6.41050004959106,0.0,0.0,3.30192732810974,0.403632521629333,,11.7720756530762,0.0,0.433464467525482,1.07702970504761,6.2009449005127,-0.272866606712341,1.65428960323334,3.13706588745117,29.5400009155273,27.6216793060303,2.10011291503906,2.1685688495636,0.0924912318587303,21.446569442749,1138.0400390625,26.8893165588379,-0.09268007427454
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InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.61046195030212,0.0142642995342612,144.78271484375,0.0,4.82770586013794,0.0,118.978088378906,3.05369520187378,1.55455756187439,2.93877553939819,0.0,0.900890529155731,2293.88208007812,0.0,13.3240051269531,0.0,0.0,1.0,0.179558381438255,0.0,5.08567523956299,2.70293641090393,0.0,4.47979211807251,0.137066692113876,0.302197933197021,9.21094512939453,26.2001781463623,-0.00938520021736622,16.0753898620605,8.60579872131348,0.0,70.9892730712891,26.106128692627,6.59653854370117,-0.0841009095311165,32.6621627807617,304.070007324219,73.9405517578125,-0.153267174959183
InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,1.26007962226868,-0.0368339642882347,31.6162414550781,1.0,0.750403881072998,0.0,27.5642414093018,0.359954923391342,0.132234662771225,5.18559551239014,1.0,3.59183669090271,776.630920410156,0.0,8.84089851379395,0.5,0.666666686534882,1.65096366405487,0.0,0.0,3.87917613983154,0.582126975059509,0.0,6.58555555343628,0.0,0.414854943752289,0.849579513072968,3.46788930892944,-0.15866807103157,0.92309421300888,2.07590556144714,46.5299987792969,31.7489147186279,1.03878808021545,1.26468169689178,-0.177628308534622,19.2318420410156,302.049987792969,29.5739707946777,0.185659170150757
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.81649661064148,-0.0573898293077946,9.94690418243408,0.0,0.211977556347847,0.0,7.67194080352783,0.0,0.0,3.9375,0.0,7.19999980926514,463.039764404297,0.0,5.68328142166138,0.0,0.0,0.0,0.0,1.0,0.333333343267441,0.335410207509995,0.0,0.0,0.0,0.127752795815468,0.167705103754997,0.666666686534882,-0.081574983894825,0.0838525518774986,0.522910177707672,149.360000610352,21.6954574584961,0.154426276683807,0.230205103754997,-0.00648657139390707,11.3642997741699,113.059997558594,17.5062026977539,0.0625286996364594
InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,7.14507865905762,0.259362131357193,148.128128051758,5.0,6.7848014831543,0.0,161.290588378906,4.0680136680603,2.3083975315094,25.0956726074219,3.0,14.5880489349365,4781.43408203125,4.57831048965454,41.5266075134277,2.57018876075745,7.85780143737793,7.85652256011963,0.0,0.0,0.0,3.93277454376221,0.0,33.2530250549316,0.0,2.41405749320984,7.03544282913208,35.5588073730469,-1.02771043777466,10.2175445556641,14.0400400161743,,79.5259628295898,12.8930768966675,10.3356018066406,-0.511655390262604,78.1329498291016,18210.1796875,120.710205078125,0.242509827017784
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InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,9.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,16.0555553436279,0.0,14.222222328186,704.031494140625,0.0,10.3923044204712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,115.686866760254,0.0,1.15470051765442,0.0,18.0,1258.01000976562,18.0,0.0
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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%2C9H2,1.03125095367432,-0.103683397173882,35.6408004760742,0.0,1.52466058731079,0.0,42.4930610656738,1.00441408157349,0.518423974514008,7.69526624679565,0.0,4.5,1304.86437988281,0.0,12.2526407241821,0.0,0.0,9.37767028808594,0.144337564706802,0.0,3.14734530448914,0.677426218986511,0.0,11.8114175796509,0.079056940972805,0.386661142110825,1.22619640827179,4.36996507644653,-0.240159466862679,1.72813856601715,3.65130186080933,,35.9199523925781,1.8248518705368,2.66158413887024,0.0162620153278112,25.3985843658447,1102.05004882812,35.6617698669434,0.082661084830761
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,81.0053176879883,0.0,2.41835045814514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,0.0,0.0,10.7127532958984,0.0,0.0,-0.00265132472850382,3.95173740386963,19.0100002288818,2.95173740386963,0.0
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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%29,4.51871728897095,-0.245803594589233,62.3683853149414,1.0,1.58153247833252,0.0,63.2957305908203,0.81821471452713,0.467776983976364,9.42768573760986,4.0,7.038733959198,1668.76000976562,0.0,14.9818801879883,2.19557762145996,0.812599003314972,4.52188587188721,0.0,0.0,6.48384094238281,1.25786304473877,0.0,14.4383792877197,0.0,0.753110826015472,1.48486232757568,10.8452682495117,-0.371339350938797,1.75102126598358,3.72386336326599,118.480003356934,51.7134284973145,1.94033169746399,2.46102857589722,0.121464982628822,44.0287208557129,765.130004882812,62.6876525878906,-0.0368135124444962
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%2C1-3H3,2.01131105422974,-0.0549494549632072,42.6530113220215,0.0,1.84432637691498,0.0,36.6567344665527,1.02273321151733,0.603829324245453,11.4075002670288,0.0,7.33506965637207,1737.19714355469,0.400594353675842,16.8516178131104,0.0,0.0,21.7277736663818,0.0,0.0,1.9222846031189,1.36241543292999,0.0,18.0246696472168,0.0,0.433087289333344,1.82908844947815,5.92872953414917,-0.223544538021088,2.1013240814209,4.55578422546387,27.6900005340576,30.3234062194824,1.89715969562531,2.99976396560669,-0.0238341130316257,31.9925518035889,2608.03002929688,42.988826751709,0.0377779640257359
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.16385459899902,-0.0715056657791138,31.6846027374268,0.0,0.591205477714539,0.0,29.1615123748779,0.284130305051804,0.0723724663257599,3.80622839927673,2.0,2.25,671.283203125,0.0,7.26354789733887,0.5,0.0,0.5,0.0,0.0,3.53277564048767,0.511299014091492,0.0,5.11154460906982,0.0,0.135993793606758,0.94173264503479,4.23471641540527,0.000715754518751055,1.09986865520477,1.90005350112915,60.1599998474121,29.6944217681885,1.14176058769226,1.15187275409698,-0.0212455000728369,17.3427772521973,124.059997558594,26.910343170166,-0.033577099442482
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%29,2.64660596847534,0.746209442615509,55.3205757141113,1.0,1.69896376132965,0.0,61.4680061340332,0.9185471534729,0.492772251367569,11.4075002670288,3.0,7.65052080154419,1740.57543945312,0.360562384128571,15.699312210083,1.31037068367004,1.73205077648163,4.39190816879272,0.0,2.38110160827637,5.03232908248901,0.840790271759033,0.0,9.80857467651367,0.0,1.06620156764984,1.22102105617523,8.68505859375,-0.779549896717072,1.68742859363556,3.97224426269531,,40.9889869689941,1.77934956550598,2.69823408126831,0.59689736366272,41.7160797119141,1453.11999511719,52.1403656005859,-0.703916966915131
InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,47.3094863891602,0.0,2.08110690116882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,0.0,0.0,-0.0706582590937614,0.0,0.0,23.7900009155273,11.0727415084839,0.0,0.0,0.00706765288487077,4.11792278289795,2.01999998092651,3.44227266311646,0.0
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%2C11H2,1.25089049339294,0.0237545687705278,39.2444381713867,0.0,3.46967554092407,0.0,33.9027099609375,2.2895667552948,1.40211200714111,7.51300716400146,0.0,4.26035499572754,1149.76879882812,0.0,12.1555290222168,0.0,0.0,14.3924131393433,0.144337564706802,0.5,1.53261888027191,0.98254805803299,0.0,14.4207906723022,0.0298142395913601,0.344862997531891,2.27472257614136,5.05335521697998,-0.186039105057716,3.15866279602051,5.94784021377563,,29.5519638061523,3.89306855201721,4.53839540481567,0.0073405560106039,29.3695545196533,876.059997558594,41.6260566711426,0.00651648081839085
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.20412415266037,0.0,7.0,0.0,0.335167527198792,0.0,3.0,0.0823979601264,0.0261891391128302,3.11111116409302,0.0,1.79999995231628,387.989349365234,0.0,4.67120838165283,0.0,0.0,7.73231601715088,0.0,0.0,0.0,0.096225045621395,0.0,3.96540641784668,0.0,0.0,0.179152488708496,0.492799282073975,0.0,0.174792468547821,1.03527474403381,0.0,8.0,0.119434997439384,0.589121699333191,0.0,8.0,200.0,9.0,0.0
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%2C1-3H3,1.10490465164185,-0.224290192127228,40.1422080993652,0.0,1.60089433193207,0.0,42.2249526977539,0.910751640796661,0.45286962389946,9.90397834777832,2.0,5.28979587554932,1353.05261230469,0.0,13.5734367370605,0.200000002980232,0.63245552778244,7.29205322265625,0.0,0.0,4.25141477584839,0.462558060884476,0.0,14.2187824249268,0.0,0.542907118797302,1.15230226516724,6.87403726577759,-0.286323249340057,1.76410114765167,3.47140550613403,46.6100006103516,31.3961486816406,2.22228002548218,2.40588784217834,-0.0641415268182755,24.7786617279053,1429.05004882812,32.2727813720703,0.222382694482803
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%29,1.03025674819946,0.23638890683651,30.5012989044189,1.0,1.7319929599762,0.0,26.6618537902832,1.05641639232635,0.691300928592682,6.96320009231567,0.0,3.99583768844604,1207.44067382812,0.0,11.2510347366333,0.0,0.5,3.76916909217834,0.096225045621395,1.5,3.74492192268372,0.453836262226105,1.0,7.94180536270142,0.0360843911767006,0.420452952384949,0.842056930065155,4.05087852478027,-0.405461221933365,1.13996815681458,3.67008090019226,,26.7566547393799,1.31128811836243,2.44198513031006,0.360099762678146,24.3329582214355,990.059997558594,33.6354637145996,-0.304866284132004
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%29,1.14693319797516,-0.0737990215420723,38.1765632629395,1.0,0.699345469474792,0.0,22.3388557434082,0.341015696525574,0.161826550960541,5.91499996185303,0.0,3.81096410751343,867.3154296875,0.0,9.74972629547119,0.0,0.333333343267441,1.65096366405487,0.0,0.0,2.40685200691223,0.53787088394165,0.0,6.4474196434021,0.0,0.352709263563156,1.11230373382568,3.42391967773438,-0.191585466265678,0.889656066894531,2.42682385444641,45.060001373291,32.6944198608398,0.936864912509918,1.11445260047913,-0.0297609008848667,20.7858657836914,415.059997558594,30.4366092681885,0.108924016356468
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.993793487548828,-8.63958412082866e-05,14.9962759017944,1.0,1.3444105386734,0.0,11.3283681869507,0.915320217609406,0.174703046679497,3.59999990463257,0.0,2.21453285217285,642.672729492188,0.0,7.87793493270874,0.0,0.0,1.65096366405487,0.0,0.0,3.14734530448914,0.863500475883484,0.0,6.83080291748047,0.0,0.0752622708678246,1.52066850662231,2.77096581459045,-0.0240425206720829,1.88056206703186,2.98719000816345,20.2299995422363,11.7744693756104,1.93211650848389,2.15188241004944,-0.0120851658284664,11.3320922851562,851.010009765625,15.6641836166382,-0.00141777843236923
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%2C1-2H3,1.80055010318756,0.0662044435739517,63.9124336242676,0.0,1.83714950084686,1.0,60.8240852355957,1.00972270965576,0.558323085308075,6.96320009231567,0.0,4.56599283218384,1099.60949707031,1.5,13.6315879821777,0.0,0.0,0.57235711812973,0.0,0.0,3.30192732810974,1.41261446475983,0.0,3.48040437698364,0.0,0.571382164955139,2.22813415527344,6.22201204299927,-0.443670034408569,3.04332137107849,4.97243309020996,82.4800033569336,55.5998229980469,3.2469265460968,3.59452939033508,0.329808801412582,38.3745613098145,535.090026855469,53.8121948242188,-0.25175353884697
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%29,2.67215824127197,-0.175160065293312,38.8159103393555,1.0,1.20643925666809,0.0,42.4468231201172,0.56406170129776,0.29854542016983,8.39273357391357,0.0,5.78566741943359,1224.83715820312,0.0,12.6327209472656,0.0,0.16666667163372,7.73910045623779,0.0,0.0,4.75006055831909,0.706757128238678,0.0,13.9592924118042,0.0,0.534758746623993,0.927522778511047,8.01988983154297,-0.315618097782135,1.21761894226074,2.89777374267578,41.8199996948242,29.4150581359863,1.21314382553101,2.00633978843689,0.0860730707645416,27.0740013122559,1094.06005859375,42.9639701843262,0.00443347822874784
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%29,1.59969234466553,0.270592927932739,40.0517578125,1.0,1.02911341190338,0.0,39.5063323974609,0.438368439674377,0.189631953835487,8.0222225189209,1.0,5.0,1115.69921875,0.0,11.2339496612549,0.25,0.0,4.9417290687561,0.0,0.5,6.37222766876221,0.539568066596985,0.0,12.8046846389771,0.0,0.466754287481308,0.82417219877243,6.05717945098877,-0.269379913806915,0.906366407871246,2.74128437042236,61.689998626709,33.9857559204102,0.894934296607971,1.67415964603424,0.21894645690918,26.4442329406738,541.070007324219,39.0816497802734,-0.349236398935318
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%29,2.17303252220154,0.259397923946381,24.499979019165,0.0,1.23251724243164,0.0,28.7498378753662,0.858242869377136,0.506593585014343,6.07438039779663,0.0,5.26446294784546,1134.984375,0.0,11.5337657928467,0.0,0.0,0.0,0.0,4.0612621307373,1.5,1.55484712123871,1.0,0.94494080543518,0.0,0.328258574008942,1.01815342903137,3.7614369392395,-0.335463553667068,1.47036910057068,2.72152900695801,,23.9276924133301,1.46226322650909,1.92604613304138,0.381152480840683,21.0014228820801,1281.06005859375,29.411584854126,-0.371913105249405
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%2C1-5H3,1.35748136043549,-0.333760142326355,36.760066986084,0.0,1.27129185199738,0.0,38.1515693664551,0.611510455608368,0.249587744474411,8.44444465637207,2.0,4.4963264465332,1216.58874511719,0.16666667163372,12.5967149734497,0.200000002980232,1.09204828739166,2.31898379325867,0.0,0.0,6.67872285842896,0.65088826417923,0.0,8.05601978302002,0.0,0.675135433673859,1.35819792747498,8.44493675231934,-0.401711314916611,2.019127368927,3.14649605751038,55.8400001525879,23.4578647613525,2.47780919075012,2.18896913528442,-0.046521820127964,22.4911079406738,1301.05004882812,30.4872283935547,0.33311465382576
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%29,1.10517168045044,0.0879173949360847,20.6575717926025,1.0,0.639119148254395,0.0,18.3806686401367,0.280723690986633,0.151393130421638,7.34999990463257,0.0,5.77777767181396,782.190612792969,0.0,9.58385372161865,0.0,0.5,4.32963848114014,0.0,0.16666667163372,1.19055080413818,0.44160071015358,0.0,6.45510816574097,0.0,0.436180055141449,0.40736648440361,2.42195320129395,-0.383918553590775,0.394677221775055,1.65579080581665,57.4199981689453,18.6289024353027,0.419073104858398,0.96049278974533,0.294630765914917,18.1595726013184,721.049987792969,23.237943649292,-0.179339334368706
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%29,2.83950853347778,-0.0654670000076294,40.314338684082,0.0,1.22604632377625,1.0,37.6660423278809,0.592036783695221,0.33039590716362,5.96982145309448,1.0,4.26666688919067,977.977600097656,0.5,12.2618455886841,0.0,1.0,1.65096366405487,0.0,0.0,1.65096366405487,1.76937770843506,0.0,5.85380077362061,0.0,0.471000880002975,2.02742528915405,6.12032604217529,-0.453077703714371,2.00426173210144,3.19294619560242,57.3699989318848,34.0465621948242,2.23486733436584,1.76651644706726,0.407260537147522,30.0952663421631,1063.06005859375,40.2879829406738,-0.195565566420555
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%2C13H2,1.45105040073395,0.0489035360515118,39.2329559326172,0.0,2.22136640548706,0.0,36.9735794067383,1.28171324729919,0.766956984996796,9.08734703063965,0.0,5.01925945281982,1720.64086914062,0.0,14.2600069046021,0.0,0.0,25.4285526275635,0.144337564706802,0.5,0.685006737709045,0.928746819496155,0.0,12.8416290283203,0.0559016987681389,0.294212251901627,1.75826609134674,6.4819278717041,-0.133300393819809,2.29368257522583,4.73718118667603,,33.1527061462402,2.4710488319397,3.21455359458923,-0.0021117920987308,29.308837890625,1657.05004882812,40.4543762207031,-0.0507647804915905
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%29,2.8900158405304,-0.0255056992173195,50.5209350585938,1.0,1.19936168193817,0.0,41.1273612976074,0.543087422847748,0.304241746664047,8.58950614929199,1.0,6.04640102386475,1192.13110351562,0.200000002980232,12.9284105300903,0.5,0.81649661064148,4.55375957489014,0.0,0.0,5.04042720794678,0.733419120311737,0.0,12.6744508743286,0.0,0.851589143276215,1.11066746711731,7.05280017852783,-0.439231991767883,1.081822514534,3.10441184043884,,39.6767501831055,1.20987808704376,1.81282818317413,-0.0518971160054207,31.0220146179199,744.090026855469,50.8040962219238,0.075936384499073
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%29,0.964203774929047,0.0105084888637066,32.6824417114258,,0.706988573074341,,18.1761169433594,0.341370403766632,0.169737562537193,5.02422142028809,,3.32409977912903,780.319885253906,0.0,8.60137176513672,0.0,0.0,2.14426136016846,0.0,0.0,2.40685200691223,0.472573101520538,,7.57937431335449,0.0,0.186987280845642,0.960093557834625,2.76955556869507,-0.0831747055053711,0.797893106937408,2.21659779548645,32.5900001525879,29.559965133667,0.88656210899353,1.07499957084656,-0.00109663745388389,17.5679378509521,328.040008544922,26.1910629272461,-0.022501839324832
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%2C1-3H3,2.58726644515991,0.20310840010643,52.4173965454102,0.0,1.55989801883698,0.0,53.022144317627,0.764832019805908,0.381192266941071,12.1427717208862,1.0,7.57119989395142,1548.13269042969,0.57235711812973,15.9872226715088,0.0,0.825481832027435,8.61584568023682,0.0,0.16666667163372,5.81609010696411,0.684409618377686,0.0,15.8731393814087,0.0,0.818706035614014,1.31620895862579,8.71041011810303,-0.407630890607834,1.49905526638031,3.86300849914551,69.4800033569336,37.3239860534668,1.612144947052,2.43346571922302,-0.061580378562212,34.8451194763184,1589.08996582031,50.6835289001465,0.0359046123921871
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%29,0.811611413955688,0.0895030573010445,22.3257579803467,1.0,1.24642074108124,0.0,20.9344120025635,0.787663698196411,0.294696837663651,6.55401659011841,0.0,3.81096410751343,874.467224121094,0.0,9.95490550994873,0.0,0.0,2.02732348442078,0.0,1.5,3.53277564048767,0.433186739683151,0.0,5.19102096557617,0.0,0.266136974096298,0.963741898536682,3.77645373344421,-0.200005933642387,1.29813599586487,2.90400981903076,,16.8544330596924,1.38711190223694,1.98200595378876,0.186295419931412,16.3292026519775,1234.0400390625,21.6302623748779,-0.198853492736816
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,1.85355341434479,0.186016753315926,61.4398422241211,0.0,11.2262506484985,2.0,67.8181686401367,12.0262660980225,6.70454072952271,9.83364868164062,0.0,8.0,1357.98132324219,1.44224953651428,16.7507877349854,0.0,0.0,1.89464569091797,0.0,0.0,0.0,4.38178062438965,2.0,0.0,0.0,0.595385253429413,6.58407163619995,3.32582521438599,-0.470932185649872,11.3550128936768,13.5658483505249,171.320007324219,57.9097175598145,11.9540205001831,13.7110996246338,0.397346585988998,55.9487342834473,1258.09997558594,74.1847991943359,-0.366467952728271
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,1.58251559734344,-0.0335948430001736,53.3813018798828,0.0,1.10713028907776,0.0,44.2185325622559,0.616293370723724,0.492122799158096,7.34999990463257,1.0,5.77777767181396,1268.05029296875,0.0,12.8436946868896,0.0,0.0,0.0,0.0,0.0,3.20884418487549,1.22461128234863,1.0,2.17637634277344,0.0,0.303102254867554,2.4761700630188,3.35990405082703,-0.192894443869591,3.21433639526367,3.87249732017517,45.6100006103516,46.4004707336426,2.6402428150177,2.69311714172363,0.101045526564121,25.0254306793213,721.059997558594,43.0775604248047,-0.0436875633895397
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,1.07690334320068,0.0303353201597929,45.4246215820312,0.0,1.30794787406921,0.0,42.3315277099609,0.587034225463867,0.321749895811081,6.84000015258789,0.0,3.44250011444092,1337.90588378906,0.0,11.675443649292,0.0,0.0,6.70422315597534,0.0,3.30192732810974,5.29643678665161,0.571664392948151,0.0,12.4174356460571,0.0,0.205220639705658,1.19823515415192,6.07457494735718,-0.0579583048820496,1.44020092487335,3.36758232116699,,36.8654594421387,1.44028222560883,2.1705105304718,-0.0761639997363091,27.2881927490234,520.059997558594,39.8564071655273,-0.050009161233902
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%29,3.33808398246765,-0.0466497465968132,48.3741340637207,0.0,1.62452936172485,0.0,58.9513359069824,0.939735293388367,0.491517186164856,7.92000007629395,6.0,4.9886622428894,1601.95385742188,0.0,13.5449914932251,3.1143274307251,0.0,0.5,0.0,0.0,6.35979080200195,1.35506510734558,0.0,5.60793161392212,0.0,0.37146258354187,2.14605331420898,11.4156951904297,-0.0953986644744873,2.999183177948,3.63772749900818,140.059997558594,35.2145195007324,3.39197254180908,2.70903849601746,-0.0313447676599026,34.9408378601074,1175.10998535156,45.5904998779297,0.0448005571961403
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%2C1-2H3,2.38108277320862,-0.0457441247999668,41.5564880371094,0.0,2.2006471157074,,44.7920532226562,1.0022120475769,0.467383503913879,9.0,1.0,5.51770114898682,1666.56994628906,0.200000002980232,16.1278419494629,0.0,0.534522473812103,13.4274263381958,0.496193736791611,0.0,5.31624794006348,1.76344215869904,,16.5227203369141,0.407229274511337,0.444388508796692,2.27008318901062,7.23982620239258,-0.260513782501221,2.46572494506836,4.81392240524292,35.5299987792969,43.7489128112793,2.89146399497986,3.14340925216675,0.089429996907711,33.5639343261719,1654.05004882812,51.7153396606445,-0.0248885825276375
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%2C1-3H3,2.67547678947449,-0.00495807779952884,35.4500503540039,1.0,1.82313895225525,0.0,28.3326835632324,1.1090407371521,0.602760791778564,7.05078125,0.0,4.73338222503662,1471.42553710938,0.0,13.8732557296753,0.0,0.0,9.97135829925537,0.144337564706802,0.5,0.333333343267441,2.06355404853821,0.0,6.61037969589233,0.0559016987681389,0.268169939517975,3.23851037025452,6.30896711349487,-0.138427585363388,3.0693359375,4.57131814956665,,30.5671863555908,3.17492485046387,2.66143131256104,-0.0216099880635738,25.4747428894043,1884.05004882812,38.2844696044922,0.0330466330051422
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%2C6H2,1.45614206790924,-0.0099572381004691,39.6925430297852,0.0,1.63957619667053,0.0,52.5285339355469,1.09604012966156,0.55140894651413,5.78000020980835,0.0,2.88000011444092,1334.40026855469,0.5,11.7990818023682,0.0,0.0,7.40685415267944,0.269337564706802,0.5,1.65096366405487,0.781547605991364,0.0,8.03965854644775,0.0975683629512787,0.556942045688629,1.46335124969482,7.26711702346802,-0.32766792178154,2.32610321044922,3.77241659164429,,37.0544090270996,2.4907500743866,2.91507625579834,-0.036921925842762,27.4227561950684,954.070007324219,41.9586868286133,0.112313844263554
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,1.83601915836334,-0.00694260140880942,37.6506958007812,0.0,1.16360104084015,1.0,31.6485385894775,0.720294833183289,0.413613945245743,6.25,2.0,4.0,796.617309570312,1.5,11.2868919372559,0.5,0.825481832027435,1.65096366405487,0.0,0.0,1.65096366405487,1.22706735134125,0.0,5.85380077362061,0.0,0.470208436250687,2.21410799026489,4.54367780685425,-0.380379468202591,2.25105738639832,4.47626686096191,103.730003356934,33.0105018615723,1.68820190429688,2.09586048126221,0.348315328359604,32.4600944519043,569.080017089844,41.1643333435059,-0.233015611767769
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.538451671600342,-0.0123607590794563,22.8344020843506,0.0,1.89902973175049,0.0,23.670093536377,0.932142496109009,0.497749954462051,6.47750854492188,1.0,3.59183669090271,964.311828613281,0.0,10.1073045730591,0.0,0.0,7.47801208496094,0.0,0.0,0.5,0.332189947366714,1.0,5.72054958343506,0.0,0.206883445382118,0.930532336235046,2.84669256210327,-0.173496082425117,1.62101149559021,3.62861251831055,45.6100006103516,21.2622108459473,1.89332687854767,2.82641243934631,0.13592617213726,18.1702175140381,1043.03002929688,24.3916702270508,-0.0589711889624596
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,228.361831665039,0.0,4.80909824371338,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.129209727048874,0.0,0.0,-0.09635528922081,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.031750425696373,12.5561504364014,4.03000020980835,47.9866561889648,0.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.7990380525589,-0.0812270641326904,30.2516899108887,0.0,0.757674813270569,0.0,24.613899230957,0.24280709028244,0.165980935096741,3.1640625,0.0,2.5,797.747131347656,0.0,8.2148380279541,0.0,0.0,2.38110160827637,0.0,0.0,0.5,1.90415191650391,0.0,3.30192732810974,0.0,0.240633562207222,1.43480038642883,3.2981743812561,-0.139710411429405,1.4123170375824,1.79692077636719,,42.2110023498535,1.61534452438354,1.04569065570831,-0.0379353202879429,19.1393203735352,86.0500030517578,49.8860397338867,0.115531235933304
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1.52015936374664,0.17953260242939,46.1549682617188,0.0,0.721085786819458,0.0,33.7734718322754,0.427973181009293,0.212782487273216,11.5520000457764,2.0,9.58579921722412,1341.61596679688,0.16666667163372,15.0960817337036,0.16666667163372,1.15470051765442,0.0,0.0,0.125,1.17598414421082,1.16998076438904,3.0,0.0,0.0,0.605052053928375,1.66264796257019,3.48418974876404,-0.452640533447266,1.13448333740234,3.97332954406738,159.699996948242,43.9210891723633,0.998708009719849,1.43757474422455,0.20611684024334,34.3384819030762,1024.10998535156,44.6973533630371,-0.0712106227874756
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.607487261295319,0.117230847477913,16.6567363739014,1.0,0.424472123384476,0.0,13.2093982696533,0.131597489118576,0.0500529184937477,4.13265323638916,1.0,2.21453285217285,471.500305175781,0.0,6.07311105728149,0.25,0.70710676908493,3.96540641784668,0.0,0.0,2.38110160827637,0.17838516831398,0.0,5.55315780639648,0.0,0.340864390134811,0.367900490760803,2.61361408233643,-0.202411592006683,0.404318660497665,1.30935895442963,46.5299987792969,13.3234071731567,0.365237325429916,0.756208419799805,0.106573946774006,12.3283681869507,251.029998779297,16.1028366088867,-0.161003842949867
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,177.885971069336,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0365601144731045,8.85521221160889,4.03000020980835,26.1382598876953,0.0
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InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.18972265720367,0.194190248847008,14.9925518035889,0.0,0.584344267845154,0.0,15.2093982696533,0.368961304426193,0.0523368380963802,4.296875,1.0,3.515625,479.616424560547,1.19055080413818,7.57215070724487,0.0,0.825481832027435,0.0,0.0,0.0,2.38110160827637,0.414266437292099,0.0,2.30940103530884,0.0,0.582213878631592,0.464261829853058,2.43677186965942,-0.398548871278763,0.732688903808594,1.58915197849274,44.7599983215332,15.0978765487671,0.645101487636566,1.2160941362381,0.249255999922752,14.3246440887451,544.039978027344,20.9801425933838,-0.252439826726913
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,1.20710682868958,0.000423653342295438,7.16618537902832,0.0,1.45710682868958,0.0,2.0,0.5,0.0,2.08264470100403,0.0,1.79999995231628,441.117126464844,0.0,6.24264049530029,0.0,0.0,6.08364343643188,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.0,0.113983675837517,1.70710682868958,1.20710682868958,-0.0817670300602913,2.06066012382507,2.91421365737915,,8.35998821258545,1.70710682868958,2.06066012382507,0.0183147843927145,8.66474056243896,520.010009765625,11.3323707580566,0.00603675283491611
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.666666686534882,0.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,3.0,362.415679931641,0.0,5.69027423858643,0.0,0.0,0.0,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.20918470621109,1.94381725788116,0.0,-0.0697282329201698,0.0,1.71428573131561,0.0,36.8510131835938,0.0,0.0,-0.104592353105545,12.8069496154785,19.0400009155273,29.2324562072754,0.0697282329201698
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.577350258827209,-0.0830821320414543,13.6323146820068,1.0,0.167138949036598,0.0,8.66633987426758,0.0954124182462692,0.025000000372529,5.76000022888184,0.0,5.53086423873901,450.91650390625,0.0,6.97463417053223,0.0,0.5,0.0,0.0,0.333333343267441,0.333333343267441,0.314686119556427,1.0,0.0,0.0,0.279083609580994,0.444746911525726,0.638071179389954,-0.215917870402336,0.195091232657433,1.40790450572968,79.4800033569336,18.3966674804688,0.135339453816414,0.294998288154602,0.0902719870209694,14.0557765960693,271.049987792969,16.3291130065918,0.0347242802381516
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%2C1-3H3,2.32824087142944,-0.0585300773382187,35.7742614746094,1.0,1.34212267398834,0.0,32.7127952575684,0.743900299072266,0.38742607831955,6.84000015258789,0.0,4.4963264465332,1296.13427734375,0.0,12.814884185791,0.0,0.333333343267441,4.35397911071777,0.144337564706802,0.5,2.10257887840271,1.84972977638245,0.0,8.45763683319092,0.0559016987681389,0.418490797281265,1.87243902683258,6.47435474395752,-0.232851639389992,1.86849462985992,3.476322889328,60.1699981689453,30.3416557312012,2.107017993927,2.07447123527527,-0.0349109284579754,25.1389274597168,1469.06005859375,37.5021171569824,0.091221734881401
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%2C1-2H3,2.51029205322266,-0.148586750030518,47.2761383056641,0.0,2.28256034851074,0.0,52.6226997375488,1.07736527919769,0.520017266273499,9.87128162384033,1.0,5.79561042785645,1811.08508300781,0.200000002980232,16.9452991485596,0.0,0.534522473812103,12.9015808105469,0.496193736791611,0.0,7.59643507003784,1.80074167251587,0.0,18.8104515075684,0.407229274511337,0.558789670467377,2.40368151664734,8.57184410095215,-0.271676242351532,2.63956999778748,5.04648208618164,59.3199996948242,46.1089019775391,3.07159948348999,3.29991459846497,-0.000114276852400508,35.7301216125488,1645.06005859375,55.2136192321777,0.0854881331324577
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%2C1-2H3,1.58864283561707,0.258502542972565,48.3471717834473,0.0,2.71691417694092,,37.1948661804199,1.82020795345306,1.13288271427155,6.63520431518555,1.0,3.55555558204651,1307.13879394531,0.5,12.9795970916748,0.0,0.333333343267441,4.11402320861816,0.0,1.0,2.38110160827637,2.45992827415466,,6.5518536567688,0.0,0.504751443862915,4.74324178695679,5.25096607208252,-0.357576221227646,4.57761096954346,8.13727188110352,130.029998779297,40.3092918395996,2.79526042938232,4.12775993347168,0.293909937143326,40.5249900817871,814.090026855469,54.220458984375,-0.354140281677246
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.21886551380157,-0.00427625421434641,20.1667728424072,0.0,1.3264023065567,0.0,21.5020313262939,0.772484064102173,0.31622776389122,7.3125,1.0,7.03999996185303,906.892700195312,0.0,10.8562278747559,0.0,0.0,0.94494080543518,0.0,0.0,0.908560276031494,1.04010343551636,1.0,3.91332173347473,0.0,0.208113744854927,0.913992822170258,2.8844633102417,-0.177168428897858,1.32603025436401,2.49090623855591,45.6100006103516,21.2622108459473,1.81865477561951,1.89851129055023,0.144861578941345,17.1702175140381,1114.03002929688,23.2254848480225,-0.0708579793572426
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%2C1-3H3,3.12221479415894,-0.121181078255177,55.9631538391113,0.0,2.37747883796692,0.0,73.9738082885742,1.67750775814056,1.01265168190002,9.0,1.0,5.09342575073242,1711.43823242188,0.0,15.1015119552612,0.0,0.5,1.02598559856415,0.144337564706802,0.25,15.1628198623657,1.09606504440308,1.0,7.61990022659302,0.136930644512177,0.971291303634644,1.70890617370605,13.446964263916,-0.551568448543549,2.67664432525635,4.59855556488037,,41.9068870544434,3.63026452064514,3.59945678710938,-0.0241425950080156,34.9095115661621,1286.09997558594,56.8059005737305,0.236136689782143
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,1.5,-0.204676657915115,25.9822158813477,0.0,0.58013653755188,0.0,23.5636234283447,0.238571837544441,0.0935294553637505,5.36507940292358,6.0,3.5,534.051452636719,0.0,7.02318143844604,3.1143274307251,0.0,1.5,0.0,0.0,1.5,0.335410207509995,0.0,6.2402515411377,0.0,0.178043529391289,0.535280406475067,4.55764055252075,0.0247188322246075,0.532125055789948,1.51975381374359,102.419998168945,20.7267780303955,0.580078661441803,0.89577466249466,0.0253361593931913,18.8193511962891,114.089996337891,26.3130702972412,-0.00217214855365455
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.33502495288849,-0.153742998838425,22.4316387176514,0.0,0.284269422292709,1.0,22.2203903198242,0.146458253264427,0.0,4.79289960861206,1.0,4.44444465637207,341.682891845703,1.5,7.6492862701416,0.0,1.5,0.0,0.0,0.0,0.0,0.553819298744202,0.0,1.0,0.0,0.62253075838089,0.504617691040039,1.3216780424118,-0.606948912143707,0.386088639497757,1.21125984191895,54.5699996948242,35.1737976074219,0.272350877523422,0.517270445823669,0.545852959156036,24.6407566070557,179.070007324219,34.3316535949707,-0.253500878810883
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%29,5.04432916641235,-0.0489122979342937,59.6956214904785,0.0,2.0638587474823,0.0,48.4770889282227,1.10510015487671,0.522680282592773,12.69753074646,0.0,10.0017232894897,2024.63159179688,0.0,19.0046310424805,0.0,0.0,18.7284889221191,0.0,2.94168281555176,2.6993362903595,1.96494150161743,0.0,20.1678562164307,0.0,0.735583603382111,1.99808990955353,8.3704481124878,-0.513915777206421,1.90088188648224,5.05960083007812,,45.4522171020508,1.75991356372833,2.97998738288879,0.177283003926277,41.8478088378906,2174.10009765625,68.5800476074219,0.0135939018800855
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.015625,0.0,0.0,5.36656332015991,0.0,0.0,0.0,0.0,0.0,0.0,12.960000038147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.8800010681152,,26.601655960083,0.0,0.0,0.0,39.9024810791016,24.0400009155273,0.0,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0198230687528849,5.90347480773926,0.0,0.0,0.0,8.71275329589844,0.0,0.0,4.0,0.0,4.0,206.063125610352,0.0,4.12959432601929,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,0.534522473812103,0.0,20.4255065917969,0.0,0.303045749664307,0.0113530382514,7.90347480773926,44.0200004577637,6.90347480773926,-0.0365978591144085
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%29,5.96148014068604,0.215791299939156,143.1455078125,3.0,7.5932936668396,0.0,151.914642333984,4.62508964538574,3.17408180236816,21.9657135009766,1.0,11.4667711257935,4942.9794921875,6.05961799621582,39.455982208252,0.607379555702209,4.11645174026489,13.1667699813843,0.0833333358168602,0.0,0.0,3.23596811294556,0.0,45.442325592041,0.0416666679084301,2.11632251739502,6.3322696685791,34.0477447509766,-1.07766318321228,9.326904296875,14.2921676635742,,75.2025527954102,11.4996032714844,10.8400774002075,-0.0454118326306343,78.3025741577148,16417.150390625,121.437301635742,-0.134347945451736
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,1.63128232955933,-0.214661285281181,30.3145866394043,0.0,0.676073610782623,0.0,29.8919906616211,0.311330437660217,0.101455949246883,5.55765581130981,6.0,3.25,641.642272949219,0.0,7.94583129882812,3.1143274307251,0.0,0.5,0.0,0.0,3.53277564048767,0.440438449382782,0.0,5.11154460906982,0.0,0.17491489648819,0.878476858139038,6.33161878585815,0.0169459618628025,0.983613908290863,1.94183719158173,102.419998168945,21.7267780303955,1.05387628078461,1.15422284603119,0.0294029656797647,19.8193511962891,201.089996337891,28.3130702972412,0.0129863806068897
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%2C1-4H3,1.24198162555695,0.0492611974477768,35.9912605285645,0.0,2.33313965797424,0.0,42.7083549499512,1.68657195568085,0.936723589897156,10.7142858505249,2.0,6.57439422607422,1480.32507324219,0.0,15.078501701355,0.25,0.400000005960464,4.64519691467285,0.0,0.0,6.38240623474121,1.03424668312073,1.0,13.5262975692749,0.0,0.404798656702042,1.66449368000031,6.02659177780151,-0.0324551537632942,2.72431468963623,4.98520183563232,81.0299987792969,30.8111476898193,2.91651368141174,4.0403413772583,-0.121960677206516,27.0554981231689,2139.05004882812,35.5004615783691,-0.177381709218025
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%2C1-7H3,2.48138046264648,-0.031683687120676,25.3283672332764,0.0,1.06205248832703,0.0,25.3246440887451,0.934358060359955,0.353515654802322,11.5226335525513,1.0,13.1944446563721,1209.50207519531,0.0833333358168602,15.439923286438,0.0,0.40824830532074,7.21301317214966,0.0,0.0,1.57367265224457,1.58550930023193,0.0,7.7428503036499,0.0,0.437928080558777,1.66695773601532,2.23771119117737,-0.264170497655869,1.53779053688049,3.64492082595825,35.5299987792969,24.3234062194824,0.939179301261902,2.08273434638977,0.0441020168364048,22.6604595184326,2563.03002929688,30.0991134643555,0.0228212457150221
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%29,1.0618349313736,-0.00862500723451376,20.730676651001,0.0,0.660433828830719,0.0,13.1144771575928,0.272253513336182,0.112152680754662,5.02422142028809,1.0,3.70370364189148,706.278747558594,0.0,8.29875659942627,0.0,0.0,3.30192732810974,0.0,0.0,0.965489387512207,0.541565895080566,0.0,6.29469060897827,0.0,0.261200189590454,0.673308968544006,2.31512570381165,-0.227284252643585,0.459647655487061,1.75364923477173,32.3400001525879,22.2071990966797,0.55603301525116,0.89448881149292,0.191924899816513,16.1147556304932,420.040008544922,22.7027645111084,-0.0961920469999313
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,91.8749542236328,0.0,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,18.4255065917969,0.0,0.0,0.0174320582300425,5.90347480773926,10.0200004577637,8.71275329589844,0.0
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%2C1-2H3,1.93663287162781,-0.0866011530160904,63.0693283081055,0.0,1.43395364284515,1.0,62.7333717346191,0.720889091491699,0.307068049907684,7.13580226898193,1.0,4.23140478134155,1166.32177734375,1.5,13.0717735290527,0.0,1.5,0.908560276031494,0.0,0.0,5.08567523956299,0.804750144481659,0.0,8.04132747650146,0.0,0.666208922863007,1.72501111030579,6.78714323043823,-0.596909403800964,1.88407516479492,3.59411907196045,54.5699996948242,58.5993041992188,2.41619873046875,2.09565162658691,0.544003784656525,37.5442314147949,442.089996337891,50.7096786499023,-0.2851822078228
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.663854598999023,0.00106863863766193,12.3283681869507,1.0,0.366929084062576,0.0,4.33209180831909,0.165854141116142,0.0215165745466948,2.72222232818604,0.0,1.4693877696991,443.674011230469,0.0,5.67926454544067,0.0,0.0,2.38110160827637,0.0,0.0,2.38110160827637,0.344576835632324,0.0,4.58575630187988,0.0,0.0539319403469563,0.616456806659698,2.19038987159729,-0.0224312208592892,0.658118009567261,1.43949389457703,20.2299995422363,9.77446937561035,0.579869508743286,0.805660843849182,0.00621890975162387,9.33209228515625,289.010009765625,12.6641836166382,-0.0118222991004586
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%2C1-5H3,3.06455016136169,-0.052063200622797,51.720890045166,0.0,1.6330189704895,0.0,54.5051040649414,0.932654917240143,0.528089702129364,6.85714292526245,1.0,4.30839014053345,1533.22973632812,0.16666667163372,14.7491464614868,0.0,0.577350258827209,0.333333343267441,0.096225045621395,0.0,6.86643552780151,2.20462489128113,0.0,6.50159645080566,0.0263523142784834,0.537991583347321,2.1981954574585,9.7881441116333,-0.350719213485718,2.45004916191101,3.63718104362488,,40.4688911437988,2.89425873756409,2.43437957763672,0.10136341303587,29.422477722168,1387.06994628906,47.8993873596191,0.00276576145552099
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%2C22H2,4.2318811416626,-0.412363022565842,77.9726333618164,0.0,2.21415400505066,0.0,86.0867233276367,1.25060284137726,0.752675712108612,7.78799343109131,1.0,4.54321002960205,1841.35717773438,0.0,14.1694602966309,0.0,0.0,0.721124768257141,0.078567422926426,0.0,8.22002506256104,1.31652355194092,0.0,7.67534255981445,0.0430331490933895,0.949873328208923,2.51486754417419,15.3726072311401,-0.364611893892288,3.62379121780396,4.86111354827881,,58.7799453735352,4.34251403808594,3.59393405914307,-0.0919504836201668,41.481071472168,575.140014648438,77.2592468261719,0.177783161401749
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%29,4.52864742279053,-0.213429600000381,73.2384414672852,2.0,1.30607664585114,0.0,77.2206039428711,0.602151036262512,0.280600190162659,11.6201581954956,0.0,8.62809944152832,1431.2666015625,0.333333343267441,15.8044118881226,0.25,0.428972601890564,3.48490142822266,0.0,0.5,8.71950435638428,0.88196462392807,0.0,13.0609283447266,0.0,1.34256958961487,1.27839088439941,12.881706237793,-0.888852179050446,1.45984244346619,3.57955932617188,83.6399993896484,55.5469589233398,1.49765920639038,2.23681163787842,0.337180703878403,42.2633094787598,772.150024414062,73.8060455322266,-0.0583386234939098
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%29,0.81649661064148,-0.0056712687946856,23.3294811248779,0.0,1.77255725860596,0.0,22.3294811248779,1.13911056518555,0.724666953086853,20.3136005401611,0.0,24.0,1259.99682617188,0.0,15.9684085845947,0.0,0.0,25.3299427032471,0.0,0.264566838741302,0.0500000007450581,0.144337564706802,0.0,3.79973816871643,0.0,0.274783402681351,0.102062076330185,0.288675129413605,-0.218885973095894,0.0721687823534012,4.19156122207642,135.830001831055,27.5199165344238,0.0510310381650925,2.73532772064209,0.112157717347145,25.6618518829346,3625.07006835938,27.8246688842773,-0.0243804603815079
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.288675129413605,-0.00512320687994361,9.99655437469482,1.0,0.538210809230804,0.0,2.66418385505676,0.341227769851685,0.0353553406894207,3.11111116409302,0.0,2.22222232818604,349.253570556641,0.0,4.92996120452881,0.0,0.0,5.84190702438354,0.0,0.0,0.0,0.0707106813788414,0.0,2.44179677963257,0.0,0.149716675281525,0.100000001490116,0.40824830532074,-0.0923533365130424,0.106066018342972,1.35281479358673,,9.13445663452148,0.100000001490116,0.858864784240723,0.0312913693487644,8.66446208953857,305.019989013672,10.2179288864136,-0.00867316219955683
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,1.80055010318756,0.127777829766273,58.7547569274902,0.0,1.51746463775635,1.0,50.1561470031738,0.818833470344543,0.421062976121902,5.55765581130981,0.0,3.49519896507263,969.223388671875,1.5,12.2173748016357,0.0,0.0,0.0,0.0,0.0,3.30192732810974,1.41261446475983,0.0,2.82842707633972,0.0,0.587785661220551,2.60245728492737,5.41668701171875,-0.471382975578308,2.49464178085327,4.85276556015015,,53.5998229980469,2.58141398429871,2.19068694114685,0.367950886487961,36.3745613098145,289.089996337891,51.1480140686035,-0.305433213710785
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%2C1-2H3,3.34349370002747,0.101094111800194,59.2339859008789,0.0,1.79836523532867,0.0,74.6684112548828,1.00670182704926,0.625720381736755,7.08692455291748,3.0,4.34567880630493,1715.40173339844,0.0,13.8193988800049,0.595275402069092,0.0,0.333333343267441,0.078567422926426,0.200000002980232,7.00029993057251,1.37206614017487,0.0,6.08969736099243,0.0288675129413605,0.699753224849701,1.84699952602386,11.290379524231,-0.46362242102623,2.5528392791748,3.87579941749573,,51.3207092285156,3.0750207901001,2.85938143730164,0.349033504724503,39.8184700012207,790.119995117188,55.7024345397949,-0.345245897769928
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.43428707122803,-0.192828223109245,33.4524269104004,0.0,2.05656957626343,0.0,21.5539665222168,0.98984706401825,0.247461766004562,2.75,4.0,1.70132327079773,1133.42126464844,0.0,7.78142642974854,1.62865054607391,0.0,1.0,0.0,0.0,1.0,1.28307926654816,0.0,1.63299322128296,0.0,0.324301987886429,2.93629193305969,7.9629077911377,-0.0540415570139885,3.81399273872375,4.37070941925049,,27.3533821105957,5.22934675216675,2.87352848052979,0.0306772291660309,28.9047393798828,352.059997558594,34.2243843078613,-0.144587486982346
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%29,1.18972265720367,0.0127077400684357,20.3983058929443,1.0,0.538180232048035,0.0,20.8851184844971,0.276656687259674,0.0939000621438026,5.77777767181396,0.0,4.88888883590698,717.239807128906,0.0,8.82332038879395,0.0,0.5,3.53277564048767,0.0,0.0,1.98270320892334,0.540044903755188,0.0,5.98511123657227,0.0,0.300720065832138,0.483002573251724,2.19481444358826,-0.249794781208038,0.584433495998383,1.60915231704712,41.8199996948242,23.6216793060303,0.464042842388153,1.07780790328979,0.169149279594421,17.2803840637207,494.040008544922,24.7814311981201,-0.0679980739951134
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%2C1-2H3,0.89516818523407,0.014423456043005,31.7450771331787,0.0,1.39078009128571,0.0,24.7933387756348,0.839963138103485,0.48274952173233,7.34999990463257,1.0,4.81663513183594,1105.55578613281,0.0,11.1448211669922,0.0,0.0,6.21063280105591,0.0,0.0,0.793700516223907,0.530440151691437,1.0,8.25508785247803,0.0,0.237367153167725,1.14199006557465,2.31119966506958,-0.187085449695587,1.40148568153381,3.53200483322144,45.6100006103516,30.9749641418457,1.19400525093079,2.34814858436584,0.143806740641594,22.121955871582,784.039978027344,31.1289596557617,-0.082731194794178
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%2C1-2H3,1.03224515914917,-0.578171849250793,32.2019500732422,0.0,0.817119419574738,0.0,32.9776573181152,0.387391597032547,0.204248741269112,9.84959983825684,3.0,6.11999988555908,920.075134277344,0.608220219612122,11.3802108764648,0.512992799282074,2.3292121887207,5.29627513885498,0.0,0.0,4.32963848114014,0.286596477031708,0.0,11.0235061645508,0.0,0.850766003131866,0.571114242076874,4.83167171478271,-0.526425659656525,0.732654929161072,2.26876330375671,78.9000015258789,24.6468143463135,0.738219618797302,1.45283901691437,0.116195566952229,22.9888286590576,916.059997558594,30.31223487854,0.202155575156212
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,1.5,0.226417884230614,27.6435871124268,0.0,0.667389750480652,0.0,26.2201118469238,0.266233772039413,0.113099835813046,5.36507940292358,6.0,3.5,512.030212402344,0.0,7.25409173965454,3.1143274307251,0.0,1.5,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.263083457946777,0.654698491096497,4.55764055252075,-0.214691951870918,0.652071237564087,1.6722936630249,,21.8067417144775,0.734403192996979,1.00931572914124,0.38452285528183,20.3978710174561,231.119995117188,28.7212791442871,-0.391737699508667
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%29,0.666666686534882,-0.0218615140765905,20.3868732452393,0.0,1.62337851524353,0.0,19.2240390777588,1.03595471382141,0.670545279979706,3.86776852607727,0.0,1.75999999046326,1046.23681640625,0.0,8.60305976867676,0.0,0.0,4.68483638763428,0.240562617778778,1.14471423625946,3.30192732810974,0.34552201628685,1.0,8.68047523498535,0.212861090898514,0.195644080638885,0.851616382598877,3.5646960735321,-0.12717941403389,1.36096084117889,3.66204619407654,,21.2077178955078,1.33763945102692,2.94604754447937,-0.0122238481417298,20.3366813659668,659.039978027344,27.4727191925049,0.0627132728695869
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.981125235557556,-0.0335905402898788,27.8798160552979,1.0,0.480935782194138,0.0,22.164493560791,0.123080663383007,0.0519884414970875,7.3125,1.0,5.48096895217896,718.696838378906,0.0,9.33009624481201,0.16666667163372,0.70710676908493,0.0,0.0,0.333333343267441,1.31037068367004,0.447005808353424,1.0,0.0,0.0,0.500825941562653,0.739745199680328,2.36686515808105,-0.35731640458107,0.80246776342392,1.8198299407959,99.7900009155273,23.5311241149902,0.786946952342987,0.94701474905014,0.0755857601761818,18.8864231109619,494.070007324219,23.3808555603027,0.117517948150635
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%29,1.48803389072418,0.212169349193573,38.6935348510742,2.0,0.95037716627121,0.0,48.4480857849121,0.393195003271103,0.235042124986649,10.7142858505249,0.0,7.90842866897583,1360.98071289062,0.090909093618393,13.4924612045288,0.090909093618393,0.852802872657776,3.96540641784668,0.0,1.67667174339294,4.32350397109985,0.479077249765396,0.0,6.8165454864502,0.0,0.74254035949707,0.662158608436584,4.50553750991821,-0.68756365776062,0.850423991680145,2.47907018661499,185.960006713867,38.7933349609375,0.922981262207031,1.56766033172607,0.554872155189514,28.6616039276123,834.099975585938,41.601375579834,-0.386142015457153
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,11.6959047317505,0.0,1.11535501480103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,-0.0784795805811882,0.0,0.0,17.0699996948242,2.77446913719177,0.0,0.0,0.0,1.33209192752838,7.01000022888184,0.0,0.0
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,2.48743677139282,0.121190220117569,36.389705657959,0.0,5.30291700363159,1.0,41.1720733642578,5.70128536224365,1.64316761493683,6.55401659011841,0.0,7.875,1156.08557128906,0.5,13.4536924362183,0.0,0.0,0.75,0.0,0.0,0.0,4.52800750732422,2.0,0.0,0.0,0.323013633489609,4.59107398986816,2.10485434532166,-0.255111306905746,7.70150947570801,8.61229228973389,110.959999084473,40.5826110839844,7.24458932876587,8.20345878601074,0.203384175896645,36.3139381408691,1015.05999755859,52.6656303405762,-0.193389430642128
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%2C1-2H3,1.56771421432495,0.0452958308160305,42.0888671875,0.0,1.68630254268646,0.0,47.7721710205078,1.02587997913361,0.63264262676239,13.2231407165527,5.0,8.71005916595459,1330.12426757812,0.0,15.1030654907227,2.07621812820435,1.43587291240692,13.2283449172974,0.0,0.0,4.64039134979248,0.420629739761353,0.0,12.7224225997925,0.0,0.386456578969955,0.750617384910583,7.08583450317383,-0.135092437267303,0.984640419483185,3.82730865478516,94.5800018310547,31.3667907714844,1.17559278011322,2.55548405647278,-0.0165358185768127,29.5425109863281,1850.07995605469,38.6448822021484,-0.00755815440788865
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%2C1-3H3,4.28878307342529,-0.260594606399536,102.415489196777,6.0,4.43105220794678,0.0,127.433067321777,2.89141702651978,1.93312275409698,8.79084300994873,3.0,3.51734066009521,3037.45874023438,0.0,19.0305862426758,6.59288120269775,0.0,1.0,0.0,0.0,33.2407188415527,2.07464027404785,0.0,6.67383241653442,0.0,0.962012469768524,4.47846221923828,36.0773658752441,-0.161313682794571,7.35136604309082,7.38569402694702,201.850006103516,49.4029502868652,10.6620197296143,6.01271295547485,-0.00809720903635025,42.6053047180176,2359.1201171875,73.2652435302734,-0.364670753479004