summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_all_pc.csv
blob: f95f65aa501f05366948674e425d5d4e6af5d36a (plain)
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InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,1.80698800086975,0.0342177674174309,0.0327104106545448,34.9710578918457,0.958912312984467,0.0553606562316418,0.190260201692581,69.6593017578125,24.0226917266846,12.9675664901733,0.100000001490116,0.170152246952057,5.0,330.532991409302,2704.96557617188,230.920608520508,3.37696051597595,0.684352219104767,-337.261016845703,11.998514175415,3.0,2.2430944442749,-32.5614013671875,5.78261709213257,5.0,3.34162521362305,1.65936064720154,0.420848786830902,7.50969409942627,0.0948513373732567,1.8851683139801,2.67000007629395,147.546112060547,0.326477825641632,0.5,0.0,0.694877088069916,2.20383214950562,0.0,13.2532892227173,376.0,0.38490018248558,0.0,0.054755475372076,3.07229995727539,18.46,0.0,0.338086247444153,2.23351287841797,0.0,45.687198638916,1.0,0.0,2.99910950660706,0.428145468235016,314.432220458984,3.58294439315796,29.1835803985596,5.2059,11.7478895187378,0.0,0.0,949.049987792969,664.745727539062,17.6423854827881,4.0894718170166,4.81477165222168,-459.230224609375,61.3218421936035,18.4599990844727,-0.62530916929245,0.301778882741928,-0.0603714734315872,0.0,8.69190216064453,0.227272727272727,45.0387916564941,0.306629747152328,1.27518129348755,0.0,56.085033416748,13.9143295288086,15.6241292953491,-44.3371124267578,46.3058967590332,7.43434476852417,0.16666667163372,7.0,7.51300728407908,0.502040803432465,21.490104675293,3.38199996948242,6.88988399505615,105.540641784668,0.905148684978485,0.43133157491684,4.48753462603878,0.214076176285744,7.51300716400146,0.571854531764984,5.0,-0.34965580701828,9.43902683258057,3.88025116920471,-0.241818204522133,419.972839355469,0.238722547888756,0.0941425859928131,0.835197150707245,68.3598022460938,2.91906452178955,-0.00276222778484225,4.48753452301025,88.121
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InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1.89902973175049,-0.0589711889624596,0.0250381696969271,31.9720726013184,0.932142496109009,-0.0123607590794563,0.28730434179306,19.6600704193115,11.9198703765869,8.33327102661133,0.0,0.204945728182793,8.0,194.193997383118,1282.19982910156,36.3229141235352,1.4800351858139,0.497749954462051,-33.0445938110352,11.8900003433228,0.0,0.332189947366714,-3.78098607063293,2.53214144706726,5.0,0.5,1.28528499603271,0.0,2.84669256210327,0.0412967726588249,1.17348229885101,2.33999991416931,73.2134170532227,0.0912870913743973,0.5,1.0,0.787467896938324,0.538451671600342,0.0,10.7589454650879,166.0,0.164266422390938,0.0,0.0456435456871986,-0.310799986124039,45.61,0.0,0.372835397720337,0.930532336235046,1.0,21.2622108459473,1.0,0.0,2.47943067550659,0.160266503691673,76.2977523803711,1.62101149559021,18.1702175140381,3.5141,5.00609254837036,0.0,0.0,1043.03002929688,456.407897949219,5.67466878890991,1.89332687854767,6.02743482589722,-69.4114990234375,24.3916702270508,45.6100006103516,-0.145801663398743,0.266611009836197,-0.016682730987668,0.704756021499634,7.47801208496094,0.357142857142857,22.8344020843506,0.261421263217926,1.29687130451202,0.0,23.670093536377,10.1073045730591,5.72054958343506,-7.94211387634277,38.1646537780762,6.71126556396484,0.102062076330185,3.0,6.47750865051903,0.466918736696243,28.1753463745117,2.97699999809265,4.99203586578369,323.472473144531,0.958703219890594,0.206883445382118,3.59183673469388,0.0589255653321743,6.47750854492188,0.839733481407166,5.0,-0.26749187707901,0.0965966433286667,3.62861251831055,-0.173496082425117,399.770202636719,0.293951064348221,0.106239579617977,0.763943433761597,19.8619842529297,2.82641243934631,0.13592617213726,3.59183669090271,62.781
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0280539840459824,78.9185180664062,0.0,0.0,0.710292398929596,21.4479808807373,8.30668258666992,0.95706969499588,0.0,0.377632737159729,3.0,162.820997238159,0.0,71.8834609985352,0.0,0.0,-24.4022407531738,11.9998188018799,3.0,1.4578629732132,-8.1599645614624,0.0,0.0,0.0,0.410336434841156,0.0,0.0,0.0724358111619949,0.0,1.24000000953674,4.05020046234131,0.0,0.5,0.0,0.57229346036911,0.577350258827209,0.0,9.64176177978516,9.0,0.0,0.0,0.0,1.82099997997284,0.0,0.0,0.400000005960464,0.0,0.0,62.6835975646973,1.0,0.0,0.829698741436005,0.81990373134613,242.770492553711,0.0,12.5561504364014,2.1425,30.2728519439697,0.0,0.0,4.03000020980835,274.648376464844,2.45957827568054,0.0,6.52099990844727,-82.4131774902344,47.9866561889648,0.0,-0.2783322930336,0.0767036974430084,-0.0930726677179337,15.2343368530273,0.0,0.0,0.0,0.27433830499649,1.14453303813934,0.0,0.0,4.80909824371338,0.0,-27.5584774017334,9.83679294586182,2.4432008266449,0.0,0.0,1.33333333333333,0.372151583433151,3.22320699691772,2.41199994087219,3.31373596191406,-189.444641113281,0.927564203739166,0.129209727048874,0.0,0.0,1.33333337306976,0.180096283555031,0.0,-0.125714510679245,3.31604099273682,0.0,-0.09635528922081,53.3258514404297,0.36738058924675,0.18676233291626,0.0611371919512749,35.8651580810547,0.0,0.031750425696373,,24.421
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.757674813270569,0.115531235933304,0.0401933081448078,34.9720077514648,0.24280709028244,-0.0812270641326904,0.399980425834656,55.5740852355957,19.2215023040771,3.99373388290405,0.0,0.302032887935638,3.0,227.884994506836,914.636352539062,165.060485839844,2.21394371986389,0.165980935096741,-127.850875854492,11.9985628128052,4.0,1.90415191650391,-17.4927806854248,2.48772692680359,1.0,0.5,0.297092199325562,0.364465743303299,3.2981743812561,0.116208732128143,0.0,1.57000005245209,17.5043087005615,0.248977497220039,0.400000005960464,0.0,0.622553586959839,1.7990380525589,0.0,11.7168521881104,89.0,0.433012694120407,0.0,0.035155788064003,2.59060001373291,12.89,0.0,0.441912651062012,1.43480038642883,0.0,42.2110023498535,0.666666686534882,0.0,1.85677886009216,0.721732079982758,345.151336669922,1.4123170375824,19.1393203735352,3.5617,5.43870306015015,0.0,0.0,86.0500030517578,422.65234375,9.19223022460938,1.61534452438354,6.24336957931519,-267.343811035156,49.8860397338867,,-0.559031903743744,0.237230464816093,-0.0764877200126648,14.8304586410522,2.38110160827637,0.0909090909090909,30.2516899108887,0.336946785449982,1.18290674686432,0.0,24.613899230957,8.2148380279541,3.30192732810974,-36.5784492492676,22.3803787231445,4.20901727676392,0.0833333358168602,6.0,3.1640625,0.598137021064758,6.27962112426758,2.19600009918213,4.51179122924805,-212.076248168945,0.883791267871857,0.240633562207222,2.5,0.125,3.1640625,0.278267949819565,1.0,-0.227811336517334,6.71120834350586,1.79692077636719,-0.139710411429405,133.075088500977,0.294045507907867,0.0483264923095703,0.215537950396538,55.7999534606934,1.04569065570831,-0.0379353202879429,2.5,48.484
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.721085786819458,-0.0712106227874756,0.0279690604656935,31.9743118286133,0.427973181009293,0.17953260242939,0.230469509959221,78.4713973999023,17.164966583252,12.6719846725464,0.16666667163372,0.182504549622536,21.0,336.334999084473,1580.68005371094,120.110046386719,3.20057320594788,0.212782487273216,-195.086700439453,11.9984607696533,0.0,1.16998076438904,-17.5013370513916,2.72750449180603,10.0,1.17598414421082,2.31737375259399,0.0,3.48418974876404,0.127863422036171,5.14380168914795,1.35000002384186,196.129089355469,0.0912870913743973,0.5,2.0,0.823184490203857,1.52015936374664,0.0,10.3209218978882,416.0,0.333333343267441,0.0,0.0,2.10220003128052,159.7,0.0,0.425151795148849,1.66264796257019,3.0,43.9210891723633,1.0,0.16666667163372,3.34635043144226,0.318896114826202,195.710571289062,1.13448333740234,34.3384819030762,3.0792,5.44686841964722,1.15470051765442,0.125,1024.10998535156,535.2412109375,10.5343561172485,0.998708009719849,5.13904190063477,-317.879577636719,44.6973533630371,159.699996948242,-0.517961621284485,0.268332213163376,-0.0464666225016117,0.905994415283203,0.0,0.5,46.1549682617188,0.375433027744293,1.44398820400238,0.0,33.7734718322754,15.0960817337036,0.0,-28.5171527862549,45.9102745056152,8.74017906188965,0.0,6.0,11.552,0.550398945808411,36.2257270812988,2.70099997520447,6.67671966552734,222.291488647461,0.87213659286499,0.605052053928375,9.58579881656805,0.0,11.5520000457764,0.681103885173798,10.0,-0.243695974349976,4.41924476623535,3.97332954406738,-0.452640533447266,418.002044677734,0.149421900510788,0.126385822892189,1.10627138614655,45.6821174621582,1.43757474422455,0.20611684024334,9.58579921722412,89.327
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.424472123384476,-0.161003842949867,0.0528988987207413,15.9987030029297,0.131597489118576,0.117230847477913,0.260947048664093,88.9474182128906,18.9779319763184,6.25165224075317,0.0,0.243014141917229,4.0,144.08499622345,574.255432128906,43.986629486084,1.5687084197998,0.0500529184937477,-49.8160095214844,11.9962921142578,0.0,0.17838516831398,-7.65147590637207,2.29240942001343,2.0,2.38110160827637,0.0880534872412682,0.0,2.61361408233643,0.247931152582169,1.04004192352295,2.00999999046326,22.9485054016113,0.0306620299816132,0.5,1.0,0.826429426670074,0.607487261295319,0.0,8.44675636291504,99.0,0.19245009124279,0.0,0.0263114888221025,0.655900001525879,46.53,0.0,0.44233426451683,0.367900490760803,0.0,13.3234071731567,1.0,0.25,2.03522706031799,0.341755986213684,122.607887268066,0.404318660497665,12.3283681869507,1.1788,6.71825790405273,0.70710676908493,0.0,251.029998779297,269.811126708984,6.80849599838257,0.365237325429916,4.4155216217041,-138.856643676758,16.1028366088867,46.5299987792969,-0.387047618627548,0.309853941202164,-0.0594484694302082,1.87106657028198,3.96540641784668,0.181818181818182,16.6567363739014,0.295562505722046,1.09510266780853,0.0,13.2093982696533,6.07311105728149,5.55315780639648,-21.3276481628418,21.8203449249268,3.11745357513428,0.0833333358168602,10.0,4.13265306122449,0.547488808631897,11.6196556091309,1.22899997234344,2.00873064994812,113.542785644531,0.752068877220154,0.340864390134811,2.21453287197232,0.131445854902267,4.13265323638916,0.658244013786316,2.0,-0.38532742857933,0.430204808712006,1.30935895442963,-0.202411592006683,236.150665283203,0.317501068115234,0.0105139324441552,0.745478570461273,40.3055801391602,0.756208419799805,0.106573946774006,2.21453285217285,39.4463
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.00997102074325085,34.9710578918457,0.0,0.0,0.712559044361115,0.0,2.27561855316162,0.832176268100739,0.0,0.401285380125046,3.0,118.369997024536,0.0,47.0724143981934,0.0,0.0,-16.964563369751,11.9994735717773,3.0,0.841697573661804,-5.65485429763794,0.0,0.0,0.0,0.409338653087616,0.0,0.0,0.0,0.0,1.24000000953674,3.73081827163696,0.0,0.5,0.0,0.65023946762085,0.577350258827209,0.0,8.48476219177246,9.0,0.0,0.0,0.0,1.6172000169754,0.0,0.0,0.399984151124954,0.0,0.0,27.1382598876953,1.0,0.0,0.83211886882782,0.903746902942657,206.25602722168,0.0,8.85521221160889,1.9864,22.9880809783936,0.0,0.0,4.03000020980835,228.223220825195,0.519348978996277,0.0,5.93843698501587,-74.3332061767578,26.1382598876953,0.0,-0.325703948736191,0.0509847700595856,-0.108567982912064,0.0,0.0,0.0,0.0,0.286561369895935,1.17003273963928,0.0,0.0,3.97903060913086,0.0,-24.7777347564697,8.96679306030273,1.96396100521088,0.0,0.0,1.33333333333333,0.399999767541885,2.35320711135864,2.07399988174438,2.22692251205444,-184.288833618164,1.0,0.146240457892418,0.0,0.0,1.33333337306976,0.0962531045079231,0.0,-0.14991594851017,2.6153359413147,0.0,-0.109680347144604,21.9671936035156,0.333333343267441,0.197401612997055,0.0346889346837997,27.053352355957,0.0,0.0365601144731045,,21.347
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