summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_all_pc.csv
blob: b9f70ededcab231f45bd8abb3eaaf243a01e06d3 (plain)
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InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.41874435544014,0.0,1.33333333333333,0.0,0.0,0.56607574224472,1.24000000953674,209.440063476562,0.362164467573166,-66.704833984375,4.09981489181519,0.0,1.0,-22.0713691711426,26.4916324615479,0.0,0.0,10.7978801727295,0.108781062066555,0.399753630161285,0.0346458181738853,26.9811992645264,0.523782789707184,0.113729648292065,0.0104958554729819,0.0,0.0,-0.084744393825531,0.0,0.0,0.0278795715421438,7.10049629211426,1.0,0.0,0.00240879133343697,0.0,0.0,0.0,0.0,2.02480006217957,0.0,9.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.577350258827209,0.0,0.240105554461479,1.33333337306976,2.75,4.09320688247681,0.0,,0.0,0.0,0.0,0.0,6.00764131546021,3.0,2.2986,0.891218960285187,2.18146896362305,0.57965362071991,-0.283845454454422,0.0,0.5,0.0,-183.876083374023,-0.0939190983772278,0.0482974871993065,0.0,0.0,74.8467407226562,0.400000005960464,0.0,0.0,24.5379390716553,25.5639896392822,0.0,8.14190769195557,0.552284061908722,0.0,234.43798828125,2.46656847000122,0.0,98.2289352416992,0.0,5.6391658782959,0.259139686822891,0.406662255525589,16.2570877075195,0.0,2.92244052886963,284.861633300781,49.2192649841309,83.5319900512695,4.79835081100464,242.417053222656,-15.6759061813354,0.0,0.516010105609894,2.5250928401947,0.0,78.91943359375,168.016525268555,-5.18686151504517,0.706184029579163,0.0,207.271997451782,0.0,4.03000020980835,0.0,-0.129896730184555,0.790050566196442,0.0,0.0,0.0,0.0,0.867635607719421,0.0,0.0,11.9998188018799,0.997591197490692,27.495,0.0
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.310152232646942,5.0,5.77777777777778,0.0,4.38781163434903,37.3456840515137,1.67999994754791,125.05436706543,0.298666298389435,-181.580596923828,0.434149205684662,4.0612621307373,1.0,-19.0990123748779,2.16163039207458,0.0,2.0,9.27312564849854,0.737317442893982,0.0,1.07059466838837,54.185001373291,0.80000776052475,0.360783010721207,0.0363335162401199,0.0,0.0,-0.337742358446121,1.30262875556946,1.07456994056702,0.359437346458435,5.2450704574585,1.0,2.45553708076477,0.0784463584423065,-0.39618182182312,0.0,2.7310836315155,0.28693875670433,0.658900022506714,2.16166663169861,166.0,0.485017627477646,0.0,0.697168111801147,4.0,2.0,0.0,0.0,1.10517168045044,0.655602872371674,0.0649205818772316,5.77777767181396,2.18400001525879,22.5313129425049,0.0,4.3878116607666,0.0,0.0,0.0180421955883503,0.0365953594446182,167.105102539062,1.0,0.6209,0.26268258690834,12.3228673934937,8.23460292816162,-0.38141855597496,7.0,0.5,0.0,225.957748413086,-0.040118370205164,0.227309837937355,0.0680413842201233,0.142857142857143,691.254821777344,0.397579818964005,2.38110160827637,0.164266422390938,36.396183013916,351.012115478516,,509.674224853516,0.554301738739014,2.0,438.720794677734,17.2971706390381,3.0,23.5126934051514,0.0,9.39012813568115,0.209974110126495,0.18077327311039,17.6135902404785,69.19,5.11545133590698,820.031860351562,59.5341911315918,25.9030170440674,3.60706901550293,895.083557128906,-86.4444351196289,21.7315120697021,0.866945683956146,0.533665716648102,1.68543088436127,34.9693794250488,1123.84509277344,-9.09239959716797,0.120288386940956,25.4038944244385,201.575996398926,0.0,718.059997558594,1.23819923400879,-0.262828797101974,3.68042540550232,1023.17156982422,0.0,886.213745117188,0.682373344898224,7.84243440628052,3.46729731559753,0.463609933853149,11.9985437393188,0.921553611755371,54.7514,0.144208952784538
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%2C1-2H3,0.463246673345566,0.0,7.51300728407908,0.0,4.48753462603878,37.2788352966309,2.67000007629395,251.647567749023,0.172951832413673,-367.532867431641,9.43902683258057,0.0,1.0,-32.2736701965332,4.54822778701782,0.0,0.0,13.2532892227173,0.581355571746826,0.0,0.849073529243469,97.2703018188477,1.45066976547241,0.43133157491684,0.0336048603057861,0.0,8.69190216064453,-0.241818204522133,3.37696051597595,15.6241292953491,-0.00276222778484225,4.81477165222168,3.0,5.78261709213257,0.0620175898075104,0.0342177674174309,2.0,7.50969409942627,0.0553606562316418,3.07229995727539,4.30807209014893,376.0,2.23351287841797,0.0,3.58294439315796,5.0,5.0,0.0,0.0,2.20383214950562,4.0894718170166,0.0870905667543411,7.51300716400146,3.38199996948242,21.490104675293,0.0,4.48753452301025,0.38490018248558,0.0,0.0555555559694767,0.054755475372076,210.056793212891,3.0,5.2059,0.418644398450851,16.6570243835449,12.1421890258789,-0.611432790756226,7.0,0.5,0.0,97.8058547973633,-0.0536909326910973,0.30496820807457,0.16666667163372,0.227272727272727,877.911804199219,0.355249464511871,3.34162521362305,0.214076176285744,52.4735870361328,349.453430175781,18.4599990844727,510.378936767578,0.492770969867706,5.0,563.822143554688,20.199914932251,0.0,45.687198638916,0.100000001490116,13.9143295288086,0.306629747152328,0.238722547888756,29.1835803985596,18.46,7.43434476852417,1633.5625,151.265609741211,61.3218421936035,6.88988399505615,1902.03674316406,-220.924377441406,45.0387916564941,0.709316194057465,2.2430944442749,3.88025116920471,34.9710578918457,2643.697265625,-19.3997364044189,0.190260201692581,56.085033416748,330.532991409302,0.420848786830902,949.049987792969,2.91906452178955,-0.34965580701828,2.88086318969727,2704.96557617188,0.326477825641632,2513.65771484375,1.80698800086975,12.3254919052124,1.8851683139801,0.958912312984467,11.998514175415,0.937982439994812,88.121,0.684352219104767
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InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.142854079604149,1.0,3.1640625,0.0,2.5,54.4778671264648,1.57000005245209,346.381286621094,0.302453339099884,-268.296478271484,6.71120834350586,0.0,0.666666686534882,-36.5835037231445,5.28281688690186,0.0,0.0,11.7168521881104,0.274496048688889,14.6040391921997,0.212616339325905,53.1637001037598,0.289995789527893,0.240633562207222,0.0394094809889793,0.0,2.38110160827637,-0.139710411429405,2.21394371986389,3.30192732810974,-0.0379353202879429,6.24336957931519,4.0,2.48772692680359,0.114105209708214,0.115531235933304,0.0,3.2981743812561,-0.0812270641326904,2.59060001373291,1.76329302787781,89.0,1.43480038642883,0.0,1.4123170375824,3.0,1.0,0.0,0.0,1.7990380525589,1.61534452438354,0.0473502948880196,3.1640625,2.19600009918213,6.27962112426758,0.0,2.5,0.433012694120407,0.0,0.0215165745466948,0.035155788064003,62.5698776245117,4.0,3.5617,0.725503981113434,6.12447738647461,8.98317623138428,-0.561953485012054,6.0,0.400000005960464,0.0,-215.3271484375,-0.0766250416636467,0.237647280097008,0.0833333358168602,0.0909090909090909,369.807037353516,0.43698838353157,0.5,0.125,55.3989868164062,131.054122924805,,101.510566711426,0.596811354160309,1.0,422.95751953125,18.8154811859131,0.0,42.2110023498535,0.0,8.2148380279541,0.336946785449982,0.294045507907867,19.1393203735352,12.89,4.20901727676392,797.747131347656,165.37467956543,49.8860397338867,4.51179122924805,889.320190429688,-128.09423828125,30.2516899108887,0.609668731689453,1.90415191650391,1.79692077636719,34.9720077514648,1154.87866210938,-17.4662609100342,0.399980425834656,24.613899230957,227.884994506836,0.364465743303299,86.0500030517578,1.04569065570831,-0.227811336517334,1.85236847400665,914.636352539062,0.248977497220039,587.211547851562,0.757674813270569,3.98211288452148,0.0,0.24280709028244,11.9985628128052,0.885894775390625,48.484,0.165980935096741
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.424968540668488,4.0,11.552,2.0,9.58579881656805,83.3864288330078,1.35000002384186,213.230178833008,0.216161146759987,-346.335479736328,4.41924476623535,0.125,1.0,-31.3215503692627,4.98728895187378,0.0,2.0,10.3209218978882,0.642144560813904,0.521852791309357,1.04299235343933,86.9989013671875,2.31890296936035,0.605052053928375,0.0248022954910994,0.0,0.0,-0.452640533447266,3.20057320594788,0.0,0.20611684024334,5.13904190063477,0.0,2.72750449180603,0.139944016933441,-0.0712106227874756,2.0,3.48418974876404,0.17953260242939,2.10220003128052,2.3307478427887,416.0,1.66264796257019,0.16666667163372,1.13448333740234,21.0,10.0,1.15470051765442,3.0,1.52015936374664,0.998708009719849,0.16337189078331,11.5520000457764,2.70099997520447,36.2257270812988,0.0,9.58579921722412,0.333333343267441,0.0,0.0,0.0,227.989517211914,0.0,3.0792,0.357855439186096,14.1940145492554,8.80590343475342,-0.581240653991699,6.0,0.5,0.0,169.395263671875,-0.0525656715035439,0.215350210666656,0.0,0.5,967.808349609375,0.465949803590775,1.17598414421082,0.0,46.1001358032227,382.625427246094,159.699996948242,621.472839355469,0.388138920068741,10.0,512.469177246094,14.7785863876343,0.0,43.9210891723633,0.16666667163372,15.0960817337036,0.375433027744293,0.149421900510788,34.3384819030762,159.7,8.74017906188965,1341.61596679688,127.054397583008,44.6973533630371,6.67671966552734,1395.75463867188,-206.365951538086,46.1549682617188,0.730424046516418,1.16998076438904,3.97332954406738,31.9743118286133,1618.982421875,-18.663122177124,0.230469509959221,33.7734718322754,336.334999084473,0.0,1024.10998535156,1.43757474422455,-0.243695974349976,3.06819462776184,1580.68005371094,0.0912870913743973,1414.15063476562,0.721085786819458,8.80691719055176,5.14380168914795,0.427973181009293,11.9984607696533,0.860055983066559,89.327,0.212782487273216
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