"toxicity" "logKow" "ELUMO" "Ecarb" "RM" "IR"
"1" -0.15 1.68 4.81 17.8635 31.36 1.425
"2" -0.33 0.94 4.68 16.9491 22.1 1.408
"3" -0.34 1.16 4.86 17.1806 26.73 1.418
"4" 0.03 2.75 4.83 18.4794 40.63 1.435
"5" -0.57 0.79 4.8 16.8022 22.14 1.411
"6" 0.08 2.64 4.9 18.3937 40.63 1.435
"7" -0.27 1.39 4.82 17.1101 26.77 1.42
"8" -0.25 1.47 4.62 17.5139 26.74 1.419
"9" -0.51 0.33 4.74 16.3449 17.51 1.397
"10" -0.11 2.42 4.88 17.7382 36.04 1.432
"11" 0.35 3.47 4.97 17.7382 45.3 1.44
"12" 0.51 4.09 4.83 17.8253 49.94 1.443
"13" 0.9 4.42 4.86 17.8983 54.57 1.445
"14" -0.23 1.75 4.86 17.4886 31.36 1.425
"15" -0.27 1.75 4.86 17.3705 31.36 1.425
"16" 0.08 3.05 4.9 17.6321 40.67 1.437
"17" -0.21 1.92 4.87 17.3322 31.41 1.427
"18" -0.64 -0.29 4.35 16.8734 28.34 1.476
"19" -0.61 0.08 4.35 17.1579 32.97 1.476
"20" -0.94 -0.59 3.76 16.4629 23.7 1.477
"21" 0.08 4.13 4.44 18.0218 70.03 1.474
"22" -0.09 3.07 4.44 17.9095 60.77 1.474
"23" -0.71 -0.58 2.77 15.8195 19.07 1.478
"24" -0.58 0.43 4.4 17.3666 37.6 1.476
"25" -0.27 2.01 4.44 17.7543 51.5 1.475
"26" -0.51 0.95 4.42 17.5262 42.24 1.475
"27" -0.28 1.41 4.72 16.7559 26.83 1.452
"28" 0.12 0.87 4.74 16.9781 26.5 1.438
"29" -0.13 1.94 4.72 16.9432 31.46 1.455
"30" -0.22 1.4 4.54 17.143 31.46 1.455
"31" -0.54 0.72 4.62 16.448 22.2 1.448
"32" 0.16 0.35 1.86 15.8727 17.23 1.422
"33" 0.21 3 4.72 17.2779 40.73 1.459
"34" -0.06 2.12 2.67 16.9238 38.68 1.47
"35" -0.29 -0.52 1.86 15.4004 15.33 1.455
"36" 0.71 2.65 2.39 17.0299 43.31 1.47
"37" 0.6 3.53 4.39 17.384 45.36 1.46
"38" -0.64 0.64 4.39 16.5416 21.87 1.432