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path: root/cv/data/csv/LOAEL_electronic_cpsa.csv
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SMILES,apol,RNCG,bpol,RPSA,TPSA,RNCS,RPCG,WPSA-1,nHBAcc,RPCS,WPSA-2,RHSA,THSA,WPSA-3,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-1,DPSA-1,PNSA-2,PPSA-2,WNSA-1,FPSA-2,DPSA-2,PNSA-3,PPSA-3,WNSA-2,FPSA-3,DPSA-3,WNSA-3
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InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,43.8631019592285,0.132010400295258,28.9768981933594,0.224263548851013,123.398216247559,1.84215795993805,0.115948215126991,161.676605224609,8.0,0.0437569804489613,398.352081298828,0.775736451148987,426.839294433594,14.8362884521484,0.465993195772171,2.0,-1.1481522321701,256.406921386719,293.83056640625,-0.0692941546440125,0.534006834030151,37.423641204834,-631.756408691406,723.9638671875,141.084716796875,1.3157297372818,1355.72021484375,-38.1282424926758,26.9634246826172,-347.616088867188,0.0490032471716404,65.091667175293,-20.9795894622803
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