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path: root/cv/data/csv/LOAEL_electronic_cpsa.csv
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SMILES,RNCS,PNSA-1,RPCG,RPCS,FNSA-3,FPSA-3,PPSA-3,apol,THSA,bpol
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%2C4-6H2,1.08317816257477,265.453155517578,0.0881587639451027,1.20135545730591,-0.0616994276642799,0.0394757650792599,24.9245300292969,45.0606880187988,589.758666992188,23.5173110961914
InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.48134851455688,53.3406448364258,0.0509170144796371,0.727647066116333,-0.0104389386251569,0.0336536020040512,15.6296396255493,37.989444732666,451.026092529297,28.0105533599854
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,2.98433923721313,348.46484375,0.225426197052002,0.0,-0.0779387801885605,0.0260679330676794,13.4305105209351,42.3431358337402,485.959259033203,11.9388628005981
InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,1.94521653652191,277.515319824219,0.0887908041477203,0.536131381988525,-0.073711946606636,0.0555125512182713,40.5320930480957,61.9814453125,517.4462890625,37.3585548400879
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%2C3-4H2,5.43199300765991,327.631469726562,0.188113421201706,3.25966835021973,-0.079931415617466,0.0385209172964096,22.2139167785645,37.9251365661621,462.780578613281,17.6948623657227
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%29,2.54612493515015,151.333358764648,0.123441681265831,0.0465848930180073,-0.049199141561985,0.0364924222230911,17.0785064697266,29.3351020812988,416.047332763672,20.344898223877
InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,3.0739471912384,283.349090576172,0.227248057723045,3.76628184318542,-0.100788280367851,0.040718998759985,19.0550346374512,24.8467578887939,336.088470458984,10.2732419967651
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%2C1H3,2.4340386390686,273.318664550781,0.210989639163017,0.0,-0.070077508687973,0.0312613658607006,22.3044853210449,45.9476890563965,597.056396484375,29.7903118133545
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%2C1H3,0.0,441.793182373047,0.229747280478477,0.0,-0.0653549134731293,0.0151857063174248,12.0622434616089,47.0775146484375,771.747863769531,22.8424835205078
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,10.4370307922363,128.568130493164,0.102505601942539,0.580259323120117,-0.0283911526203156,0.034236416220665,14.9537000656128,26.4035167694092,414.820404052734,15.0344839096069
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%2C1-4H3,0.128350406885147,156.411712646484,0.141805157065392,0.240817368030548,-0.0238691624253988,0.0303637199103832,24.0198078155518,70.7861328125,731.802551269531,47.289867401123
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%2C1H3,0.581775784492493,351.169769287109,0.211624026298523,0.0,-0.0765544027090073,0.0248406603932381,16.8062038421631,46.3048934936523,613.960205078125,26.2731056213379
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.06831741333008,222.997909545898,0.298995167016983,0.0,-0.123989515006542,0.0459721051156521,13.6515045166016,13.664379119873,193.397750854492,4.53962087631226
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%29,0.65498673915863,246.772506713867,0.101201929152012,0.0610435679554939,-0.059331975877285,0.0520683862268925,35.2553443908691,52.565860748291,593.76611328125,37.2121391296387
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%2C11-15H2,1.94376254081726,172.065628051758,0.164692342281342,0.585266768932343,-0.0408325530588627,0.0299017820507288,18.1746425628662,48.5154457092285,563.105712890625,30.2825546264648
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%2C1-2H3,0.544679224491119,205.331161499023,0.22258223593235,0.343327075242996,-0.0378605686128139,0.0301096308976412,17.9303665161133,38.5751037597656,574.081970214844,28.6488971710205
InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.782511234283447,455.228637695312,0.194359228014946,0.0,-0.0823108106851578,0.0234172847121954,18.0162220001221,46.938102722168,607.259643554688,27.0198974609375
InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,7.93205642700195,228.811309814453,0.176460385322571,0.899009466171265,-0.0833261236548424,0.0297729671001434,15.786901473999,38.0381011962891,356.631896972656,20.4038982391357
InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,1.95360803604126,173.411895751953,0.160100445151329,0.453144878149033,-0.0692702606320381,0.0377250798046589,19.1472415924072,38.5878944396973,373.459808349609,21.6141052246094
InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,1.36931216716766,176.016204833984,0.192812129855156,7.46439170837402,-0.0409877188503742,0.0466116666793823,21.6355361938477,28.0411376953125,458.363586425781,14.7588634490967
InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,14.2235507965088,,19.9224491119385
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,2.74096059799194,309.124267578125,0.188046604394913,0.354828715324402,-0.0505999773740768,0.0337038338184357,23.4724273681641,44.261100769043,637.675720214844,19.0188980102539
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,8.49307441711426,141.856216430664,0.249726191163063,8.45241641998291,-0.0345490835607052,0.0536897219717503,21.7964038848877,28.5899295806885,351.532806396484,10.9320697784424
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,6.45626831054688,121.386779785156,0.246369287371635,1.99897933006287,-0.0373267233371735,0.0481094345450401,23.2320442199707,32.0658950805664,380.976135253906,19.634105682373
InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,4.43720626831055,118.805603027344,0.163386583328247,4.1276969909668,-0.0383009798824787,0.0385687984526157,18.7789306640625,35.2774810791016,420.412506103516,24.8245182037354
InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.91277742385864,149.348754882812,0.239376842975616,1.0765153169632,-0.0416988767683506,0.0390892252326012,20.2047080993652,34.9658966064453,429.006530761719,21.9141044616699
InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,1.09451532363892,135.777938842773,0.133283674716949,0.0,-0.0295450836420059,0.0363875739276409,23.8458042144775,61.9962043762207,585.538635253906,35.463794708252
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.3180923461914,104.03923034668,0.206305131316185,4.99289798736572,-0.0715953260660172,0.0724582821130753,22.9002075195312,18.8963432312012,225.984680175781,7.42565584182739
InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.217211678624153,162.445388793945,0.108415745198727,0.0,-0.0377436280250549,0.03996292501688,22.5915794372559,45.0598602294922,530.8916015625,27.1381397247314
InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,6.19397020339966,320.838226318359,0.276807904243469,0.0,-0.10338482260704,0.0252446420490742,12.772274017334,35.7209281921387,455.833404541016,18.31907081604
InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,4.84027767181396,201.365951538086,0.182601541280746,1.60792028903961,-0.0804995223879814,0.0525645315647125,24.9918365478516,29.05592918396,376.577789306641,19.9840698242188
InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,5.76836395263672,355.684234619141,0.136614233255386,0.408151656389236,-0.08282470703125,0.049713633954525,36.9530754089355,51.1323089599609,577.232421875,19.0696907043457
InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.43696212768555,111.889862060547,0.194468319416046,4.68061685562134,-0.0928114727139473,0.0764750018715858,26.3578910827637,16.2359657287598,208.701568603516,8.10603523254395
InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,2.95749449729919,102.313705444336,0.273995488882065,0.845261216163635,-0.059491403400898,0.049964651465416,21.5725784301758,30.3951015472412,310.177978515625,30.8108978271484
InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,12.2203035354614,116.882392883301,0.400638192892075,3.67906308174133,-0.0836540833115578,0.0456752330064774,12.7299070358276,12.6447582244873,177.699508666992,7.51724195480347
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InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,35.5269050598145,163.795532226562,0.231378927826881,5.05203437805176,-0.0767332836985588,0.0288671273738146,9.01611995697021,12.3071718215942,312.331756591797,5.21282815933228
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