summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_all_pc.csv
blob: e3ade4f6829981801118ffa34c247ebc7849f447 (plain)
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InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0274115204811096,1876.92956542969,1.0,66.8199996948242,0.0747686699032784,1328.30102539062,5.77347040176392,14.1248893737793,2.60170006752014,3.0,0.0,74.5592041015625,1.92088937759399,0.29090541601181,11.4218416213989,3.0,0.875813603401184,73.8008499145508,0.0,0.0,2.00999999046326,4.75534915924072,0.0,0.570214331150055,0.0,0.09523756057024,0.378634184598923,0.0,0.0916666686534882,-0.56441456079483,0.883607804775238,-0.0644409731030464,-0.272828996181488,0.233801156282425,1.31037068367004,1.62648916244507,0.0,3.7856,0.5,0.312437683343887,1.85123966942149,17.8273410797119,-58.4898109436035,-0.164254426956177,10.0,0.0,412.272857666016,2.43835973739624,0.0,3.78559994697571,31.9733581542969,0.00654611364006996,0.1875,179.009719848633,38.2574119567871,3.9429612159729,1.8512396812439,-0.00729036005213857,63.805,0.280807912349701,0.0,177.188980102539,5.56265640258789,1.0,-0.105811543762684,,0.280443072319031,203.0,11.4171514511108,0.178751662373543,0.0,0.0,0.155274957418442,0.333333343267441,1.4838535785675,2.09020113945007,98.9207458496094,11.998556137085,2.26133227348328,-97.9146118164062,0.0,0.0,0.592999994754791,0.096225045621395,-11.1792163848877,1.24401688575745,228.256999015808,14.7172422409058,0.355904757976532,3.0,5.0,0.584163963794708,5.68994283676147,1.65096366405487,319.12890625,0.0,0.16666667163372,30.5186748504639,5.03026342391968,1.0,7.05972480773926,0.0,1.77352595329285,1.0,0.0,9.57354736328125,237.499526977539,4.19219064712524,9.48421573638916,0.0,-235.083877563477,2.84533095359802,2.5746,2.11367774009705,6.03607511520386,-26.8402614593506,5.46184968948364,11.5028448104858,0.0,0.275543302297592,4.03639268875122,0.0,2.0,3.20356154441833,0.454768389463425,0.261026412248611,2.00973010063171,28.7499504089355,319.049987792969,99.33,6.19046831130981,1.21293890476227,24.6759738922119,0.48335674405098,0.850699126720428,0.0,6.76884269714355,44.8041610717773,1.03336274623871,1284.7685546875,0.766198873519897,0.0,0.429785698652267,1541.76293945312,31.5877819061279,2.0,2214.49047851562,0.42541429400444,97.3803405761719,24.2846279144287
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.010512113571167,0.0,0.0,26.9811992645264,0.523763537406921,0.0,0.0,26.8186893463135,2.02480006217957,0.0,0.0,6.13201093673706,0.399753630161285,0.259139686822891,2.18151497840881,0.0,2.5250928401947,1.95299196243286,0.0,3.0,1.24000000953674,0.591455161571503,0.0,0.891013860702515,0.0,0.418747276067734,0.0482944510877132,0.0,0.0,-0.283780157566071,0.515992939472198,-0.093928575515747,-0.129896730184555,0.00238648476079106,0.0,0.0,0.0,1.33333333333333,0.5,0.113729648292065,0.0,1.55380153656006,-185.497497558594,-0.084744393825531,0.0,0.0,75.5463333129883,0.0,0.0,1.33333337306976,78.91943359375,0.240091681480408,0.0,25.8515777587891,24.7733993530273,0.0,,0.0278795715421438,27.495,0.0,0.0,8.23350143432617,0.0,1.0,0.0,0.0,0.0,9.0,2.49348020553589,0.0,0.0,0.0,0.362182378768921,0.0,0.0,0.0,50.132137298584,11.9998188018799,0.0,-15.9666481018066,0.0,0.0,2.75,0.0,-5.28481149673462,0.577350258827209,207.271997451782,4.09320688247681,0.0,0.0,0.0,0.0,0.0,0.0,236.634582519531,0.0,0.0,4.09437274932861,0.0,0.0,0.0,0.0,0.790106236934662,0.0,1.0,0.867645025253296,211.349075317383,0.0,5.6391658782959,0.0,-67.3128356933594,0.0,2.2986,0.0,2.92244052886963,-22.2799205780029,4.79835081100464,10.7978801727295,0.0,0.406662255525589,0.0,3.0,0.0,0.0,0.400000005960464,0.706184029579163,0.0,98.2289352416992,4.03000020980835,0.0,7.10049629211426,0.0,16.2570877075195,0.552301347255707,0.0,0.0,4.09981489181519,83.5319900512695,1.37104856967926,284.861633300781,0.997613489627838,0.0,0.108986109495163,242.417053222656,0.0,0.0,168.016525268555,0.0347111262381077,0.56607574224472,0.0
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InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0333030298352242,327.250152587891,0.0,39.8829002380371,1.1924372600447e-09,119.919326782227,0.0,4.93143606185913,1.91530001163483,0.0,1.0,71.3754119873047,1.80908608436584,0.0922131165862083,6.20779895782471,5.0,0.096225045621395,34.1716346740723,0.0,2.0,2.33999991416931,4.23847103118896,0.0,0.439180463552475,0.0,0.345179170370102,0.278832048177719,0.0,0.0,-0.210261672735214,0.864949405193329,-0.0284716002643108,-0.207942187786102,0.0,2.00414514541626,0.5,2.0,3.11111111111111,0.400000005960464,0.0,1.8,8.01295471191406,43.3946228027344,0.0,8.0,0.125,170.796859741211,0.492799282073975,0.0,3.11111116409302,12.1500825881958,1.92086971328997e-10,0.0,200.071807861328,22.0380363464355,0.594861328601837,1.79999995231628,0.0,36.533,0.0320750139653683,0.0,95.7862167358398,0.492799282073975,0.666666686534882,0.0,0.0,0.0185185186564922,60.0,11.8808212280273,0.0,0.0,1.0,0.294890582561493,0.0,0.179152488708496,0.174792468547821,55.8944244384766,11.8500003814697,0.119434997439384,-26.7599697113037,0.0,0.0,2.93700003623962,0.0,-3.62357592582703,0.20412415266037,96.0879974365234,8.74565601348877,0.102062076330185,0.0,6.0,0.0721687823534012,2.30209517478943,7.73231601715088,356.748992919922,0.0,0.0,14.2207536697388,1.59538793563843,0.0,3.96540641784668,0.0,1.83062148094177,1.0,0.0,4.37717723846436,156.677185058594,1.10517168045044,4.67120838165283,0.0,-75.0106353759766,0.348461717367172,2.3296,0.144337564706802,2.60760712623596,-10.1572141647339,1.6148077249527,8.29837989807129,0.0,0.20497927069664,1.03527474403381,0.0,0.0,0.589121699333191,0.502701938152313,0.130218967795372,0.335167527198792,8.0,200.0,0.0,5.47908926010132,0.0823979601264,8.0,0.523338437080383,0.0261891391128302,0.0,3.66837406158447,9.0,1.37121951580048,387.989349365234,1.0,0.0,0.560819566249847,404.009490966797,7.0,1.0,453.287109375,0.268497496843338,0.0,3.0
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%2C1-3H3,0.0252335984259844,2320.94677734375,6.0,87.0075988769531,2.28923511505127,2265.66381835938,4.25141477584839,3.0651638507843,1.1467000246048,4.0,9.0,241.652389526367,0.0932283326983452,0.276655465364456,13.4474973678589,3.0,0.462558060884476,405.799774169922,0.200000002980232,11.0,2.67000007629395,9.28234004974365,0.0,0.343079477548599,0.0,0.31911113858223,0.157088667154312,0.63245552778244,0.088229551911354,-0.576123297214508,0.876177489757538,-0.0561062395572662,-0.314977467060089,0.120322786271572,5.30713558197021,3.52267241477966,2.0,9.9039780521262,0.444444447755814,0.542907118797302,5.28979591836735,53.7123031616211,190.348251342773,-0.286323249340057,9.0,0.428571428571429,1018.49719238281,2.78817558288574,0.0,9.90397834777832,34.9688529968262,0.170235022902489,0.0,398.429931640625,49.3335571289062,4.64399576187134,5.28979587554932,-0.0641415268182755,84.904,0.0240562614053488,1.0,669.071716308594,6.87403726577759,0.800000011920929,0.222382694482803,46.6100006103516,0.0447789765894413,296.0,15.3044710159302,-0.224290192127228,0.0,9.0,0.286980092525482,0.0,1.15230226516724,1.76410114765167,126.203964233398,11.8900003433228,2.22228002548218,-211.930603027344,0.0,0.0,2.40100002288818,0.0,-20.6390361785889,1.10490465164185,289.632992744446,30.2825546264648,0.0680413842201233,4.0,4.0,0.135508760809898,6.61249589920044,7.29205322265625,533.534484863281,2.0,0.252697080373764,131.643936157227,5.21059322357178,2.0,14.2187824249268,5.0,3.8591639995575,2.0,1.0,7.2990984916687,208.081680297852,4.04826259613037,13.5734367370605,1.0,-349.425476074219,2.64796280860901,2.9463,1.52387678623199,7.7458233833313,-34.0290870666504,4.81777048110962,11.6478357315063,0.0,0.187507718801498,3.47140550613403,1.0,0.0,2.40588784217834,0.39959779381752,0.164692342281342,1.60089433193207,31.3961486816406,1429.05004882812,46.61,4.66649532318115,0.910751640796661,24.7786617279053,0.371569633483887,0.45286962389946,0.0,1.3149209022522,32.2727813720703,1.09027850627899,1353.05261230469,0.87967723608017,0.0,0.656920552253723,1533.67407226562,40.1422080993652,2.0,2049.28735351562,1.10314738750458,72.977165222168,42.2249526977539
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%29,0.046659529209137,1636.10144042969,2.0,74.9352035522461,0.764801263809204,1359.87475585938,3.74492192268372,4.55499649047852,0.914699971675873,5.0,5.0,223.385971069336,1.52376937866211,0.2809077501297,19.874942779541,3.0,0.453836262226105,380.66650390625,0.0,5.0,2.11999988555908,14.8022527694702,0.0,0.295844733715057,2.0,0.486934542655945,0.345010787248611,0.5,0.020833333954215,-0.504141688346863,0.845387399196625,-0.0536892302334309,-0.325772821903229,0.189576238393784,1.94455397129059,1.78201687335968,3.0,6.9632,0.5,0.420452952384949,3.99583766909469,67.3175735473633,229.976959228516,-0.405461221933365,8.0,0.263157894736842,959.803894042969,2.09335231781006,0.0,6.96320009231567,31.9720726013184,0.0384806767106056,0.0360843911767006,396.608642578125,56.5204658508301,3.1781849861145,3.99583768844604,0.360099762678146,73.8415,0.0818603560328484,0.0,675.851013183594,4.05087852478027,1.0,-0.304866284132004,,0.114694587886333,326.0,26.2805271148682,0.23638890683651,1.0,5.0,0.168171614408493,1.5,0.842056930065155,1.13996815681458,93.8536758422852,11.8500003814697,1.31128811836243,-159.933731079102,1.0,0.0,3.28500008583069,0.096225045621395,-17.0323524475098,1.03025674819946,250.21799659729,25.4205188751221,0.272165536880493,5.0,6.0,0.415355086326599,5.9191722869873,3.76916909217834,456.463348388672,1.0,0.0833333358168602,127.499160766602,4.6585807800293,0.0,7.94180536270142,2.0,3.34240126609802,0.0,0.0,15.7677402496338,166.631683349609,3.6934642791748,11.2510347366333,1.0,-283.952941894531,2.60328769683838,3.2569,1.99047183990479,6.81867361068726,-30.2399387359619,5.03118896484375,10.9915037155151,0.0,0.191090866923332,3.67008090019226,0.0,1.0,2.44198513031006,0.424781233072281,0.164804816246033,1.7319929599762,26.7566547393799,990.059997558594,95.8,4.54413080215454,1.05641639232635,24.3329582214355,0.571654319763184,0.691300928592682,1.0,0.836676061153412,33.6354637145996,1.48337006568909,1207.44067382812,0.810423791408539,1.0,0.704155266284943,1369.88317871094,30.5012989044189,0.0,1816.08374023438,1.19993364810944,106.776977539062,26.6618537902832
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