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path: root/cv/data/csv/LOAEL_electronic_cpsa.csv
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SMILES,PPSA-2,DPSA-1,FPSA-3,WPSA-1,WNSA-1,PPSA-3,DPSA-2,TPSA,apol,WNSA-3,DPSA-3,WPSA-3,RNCG,bpol,RPSA,RNCS,FNSA-1,THSA,RPCG,FNSA-2,PNSA-1,RPCS,PNSA-2,RHSA,FNSA-3,nHBAcc,PNSA-3,FPSA-1,PPSA-1,FPSA-2
InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,580.827819824219,101.299102783203,0.0381659343838692,221.271636962891,158.819213867188,23.5298748016357,997.720947265625,43.796501159668,45.0606880187988,-22.806848526001,60.5230484008789,14.5065231323242,0.226395592093468,23.5173110961914,0.0710388123989105,0.580274045467377,0.417845398187637,572.718566894531,0.0881587639451027,-0.676209092140198,257.608001708984,1.93660056591034,-416.893096923828,0.928961157798767,-0.0600036755204201,4.0,-36.9931716918945,0.58215457201004,358.907104492188,0.942114531993866
InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,370.893127441406,326.125946044922,0.0290371682494879,240.100936889648,61.1132774353027,15.9364652633667,465.297149658203,14.9618349075317,37.989444732666,-3.30378031730652,21.9561462402344,8.7464075088501,0.360040009021759,28.0105533599854,0.0272613354027271,3.04336333274841,0.202889755368233,533.868041992188,0.0509170144796371,-0.172009631991386,111.351951599121,1.07006919384003,-94.4040222167969,0.972738683223724,-0.0109682083129883,2.0,-6.01968050003052,0.797110259532928,437.477905273438,0.675788879394531
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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%2C3-4H2,281.936676025391,-119.973968505859,0.0213978551328182,101.023124694824,162.625869750977,10.9871053695679,735.795166015625,73.9585723876953,37.9251365661621,-23.9276695251465,57.5872611999512,5.6415228843689,0.194431900978088,17.6948623657227,0.144037470221519,4.73984336853027,0.616827189922333,439.509033203125,0.188113421201706,-0.883908689022064,316.720794677734,0.0,-453.858459472656,0.85596251487732,-0.09075578302145,3.0,-46.600154876709,0.383172810077667,196.746826171875,0.549083709716797
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%29,470.846649169922,167.719161987305,0.0353541895747185,165.662658691406,82.1677474975586,17.6002235412598,704.383972167969,42.3231430053711,29.3351020812988,-10.9952917098999,39.6868515014648,8.76184272766113,0.185512274503708,20.344898223877,0.0850159898400307,2.42045783996582,0.331548303365707,455.502532958984,0.123441681265831,-0.469114631414413,165.053253173828,0.0,-233.537307739258,0.914983987808228,-0.0443661920726299,5.0,-22.0866298675537,0.668451726436615,332.772430419922,0.94580626487732
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InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,667.181762695312,32.8014106750488,0.0292745139449835,217.582901000977,196.476043701172,18.8373928070068,1269.64294433594,138.110748291016,45.9476890563965,-35.2221221923828,73.5748291015625,12.121374130249,0.150472268462181,29.7903118133545,0.214632958173752,2.7982873916626,0.474512249231339,505.363372802734,0.210989639163017,-0.936263144016266,305.336364746094,0.0,-602.461120605469,0.785367071628571,-0.085065484046936,3.0,-54.7374382019043,0.525487720966339,338.137756347656,1.03684318065643
InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,521.953125,-112.006225585938,0.018000029027462,197.784561157227,274.781494140625,12.3738384246826,1247.10107421875,26.9987487792969,47.0775146484375,-34.4902992248535,62.546329498291,8.5062026977539,0.146884515881538,22.8424835205078,0.0392746552824974,0.0,0.581466853618622,660.435668945312,0.229747280478477,-1.05486118793488,399.720306396484,0.0,-725.147888183594,0.960725367069244,-0.0729851350188255,1.0,-50.172492980957,0.418533146381378,287.714080810547,0.759276986122131
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,216.292144775391,174.261184692383,0.0340898372232914,122.521499633789,50.1164588928223,14.164234161377,304.764739990234,17.372106552124,26.4035167694092,-4.60486698150635,25.2470207214355,5.88520002365112,0.475335121154785,15.0344839096069,0.041810404509306,8.25757312774658,0.290298014879227,398.125122070312,0.102505601942539,-0.212931871414185,120.618026733398,0.635061621665955,-88.4726028442383,0.958189606666565,-0.0266735479235649,0.0,-11.0827856063843,0.709701955318451,294.879211425781,0.520562171936035
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%2C1-4H3,1317.3486328125,505.742156982422,0.0284551680088043,486.029693603516,99.1514358520508,21.7673873901367,1586.09143066406,45.5523338317871,70.7861328125,-12.5156621932983,38.128345489502,16.6514263153076,0.150228843092918,47.289867401123,0.0595477633178234,0.744432389736176,0.169437170028687,719.419006347656,0.141805157065392,-0.351311028003693,129.61457824707,0.401362270116806,-268.742858886719,0.940452218055725,-0.0213876739144325,4.0,-16.3609561920166,0.830562829971313,635.356750488281,1.72208893299103
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%2C1H3,636.51513671875,-45.7454986572266,0.023445250466466,235.734069824219,268.208312988281,16.6435260772705,1360.71520996094,59.2229957580566,46.3048934936523,-37.8230438232422,69.9237518310547,11.815055847168,0.190919011831284,26.2731056213379,0.0834257155656815,0.0326229408383369,0.532220184803009,650.666015625,0.211624026298523,-1.02015960216522,377.817230224609,0.0,-724.200073242188,0.91657429933548,-0.0750543028116226,3.0,-53.2802238464355,0.467779815196991,332.071746826172,0.896640360355377
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,84.5444717407227,-139.604873657227,0.0490681864321232,23.887580871582,65.6647491455078,14.6837997436523,316.949401855469,108.154846191406,13.664379119873,-10.9640846252441,51.3219833374023,4.39417028427124,0.342811048030853,4.53962087631226,0.361416131258011,9.80192089080811,0.733255624771118,191.098114013672,0.298995167016983,-0.776617050170898,219.428909301758,0.0,-232.404937744141,0.638583838939667,-0.12243214994669,2.0,-36.63818359375,0.266744375228882,79.8240432739258,0.282518416643143
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%29,1324.54223632812,203.415390014648,0.0449087135493755,337.500915527344,189.791107177734,32.6104049682617,2069.388671875,104.897972106934,52.565860748291,-36.3069305419922,82.6097030639648,23.6800060272217,0.123650789260864,37.2121391296387,0.144457966089249,2.6974184513092,0.359935462474823,621.250793457031,0.101201929152012,-1.02574896812439,261.36669921875,0.264522135257721,-744.846313476562,0.855542004108429,-0.0688554495573044,9.0,-49.9992980957031,0.640064537525177,464.782073974609,1.82406461238861
InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,784.002136230469,282.662689208984,0.0393271893262863,336.233276367188,140.970138549805,27.1671886444092,1112.70520019531,95.853401184082,52.7684478759766,-19.073263168335,54.7776222229004,18.7670707702637,0.186584338545799,31.4915542602539,0.138757273554802,0.824304401874542,0.29540890455246,594.945739746094,0.10095376521349,-0.475830107927322,204.068206787109,1.76522195339203,-328.703002929688,0.861242711544037,-0.0399688296020031,4.0,-27.6104316711426,0.70459109544754,486.730895996094,1.13492059707642
InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,601.357971191406,228.198852539062,0.0296996962279081,301.134063720703,148.171737670898,19.907787322998,897.253601074219,24.6794033050537,38.5751037597656,-14.9018583297729,42.1393203735352,13.3442449569702,0.230430543422699,28.6488971710205,0.0368182919919491,1.18123209476471,0.329779267311096,645.623352050781,0.22258223593235,-0.441435813903809,221.051956176758,0.637607395648956,-295.895629882812,0.963181734085083,-0.0331664048135281,2.0,-22.2315330505371,0.670220732688904,449.250823974609,0.897143840789795
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