"molecule_id","H.","BIC1","SIC1","CATS2D_04_DD","GATS1m","AMW","P_VSA_e_2","P_VSA_i_2","P_VSA_p_3","P_VSA_v_3","MATS6i","GATS1v","nOHs","GATS1p","MATS7s","Eta_betaP_A","PDI","piPC07","BLTA96","BLTD48","BLTF96","MLOGP","MLOGP2","SpMax1_Bh.m.","ALOGP","ALOGP2","N.","SpMax1_Bh.v.","Eta_alpha_A","P_VSA_m_2","piPC04","GATS2p","SaasC","CATS2D_04_DA","MATS2s","CATS2D_09_DL","CATS2D_03_DL","CATS2D_07_DA","TPSA.NO.","TPSA.Tot.","piPC09","JGI4","O.","Psi_e_A","Psi_i_A","PCD","PCR","ATSC3s","MATS6m","SM06_EA.bo.","piPC08","CATS2D_05_DL","JGI1","BIC4","ATSC8s","SpMax4_Bh.s.","P_VSA_p_2","P_VSA_v_2","SAacc","SpMax5_Bh.s.","SpMin2_Bh.i.","P_VSA_s_3","Eig04_AEA.dm.","ATSC6s","CATS2D_06_DL","CATS2D_08_DL","SpMax3_Bh.p.","SpMax3_Bh.v.","CATS2D_05_DA","Mi","AAC","AECC","AMR","ARR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4s","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5s","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","pXC50"
{1 57.9,2 0.381,3 0.383,4 1,5 1.039,6 6.065,7 143.23,8 143.23,9 143.23,10 143.23,11 0.125,12 1.344,13 4,14 1.555,15 -0.007,16 0.028,17 0.79,18 5.308,19 -1.55,20 -1.62,21 -1.66,22 0.317,23 0.1,24 3.927,25 2.289,26 5.238,27 0.8,28 3.873,29 0.457,30 146.355,31 4.92,32 1.191,34 1,35 0.009,36 10,37 13,38 6,39 197.07,40 197.07,41 5.587,42 0.048,43 10.3,44 7.917,45 2.417,46 0.031,47 1.004,48 236.798,49 0.019,50 9.176,51 5.447,52 13,53 0.318,54 0.895,55 474.573,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 17.329,63 3.683,64 446.116,65 11,66 9,67 3.706,68 3.719,69 4,70 1.144,71 1.373,72 12.226,73 196.077,75 4.893,76 5.014,77 4.236,78 4.263,79 5.867,80 4.229,81 5.539,82 5.728,83 4.705,84 4.705,85 6.467,86 4.665,87 5.934,88 6.118,89 4.976,90 5.008,91 7.015,92 4.958,93 6.221,94 6.441,95 5.053,96 5.211,97 7.226,98 5.121,99 6.347,100 6.586,101 5.134,102 5.329,103 7.346,104 5.217,105 6.48,106 6.731,107 5.206,108 5.402,109 7.456,110 5.294,111 6.461,112 6.693,113 5.269,114 5.47,115 7.44,116 5.358,117 6.597,118 6.857,119 5.257,120 6.585}
{0 CHEMBL1256535,1 58.1,2 0.381,3 0.383,4 1,5 1.046,6 6.032,7 145.336,8 145.336,9 145.336,10 145.336,11 0.129,12 1.347,13 4,14 1.554,15 -0.002,16 0.028,17 0.792,18 5.333,19 -1.72,20 -1.78,21 -1.81,22 0.488,23 0.238,24 3.928,25 2.754,26 7.585,27 0.8,28 3.874,29 0.458,30 148.46,31 4.934,32 1.188,34 1,35 0.009,36 9,37 13,38 6,39 197.07,40 197.07,41 5.606,42 0.047,43 10.1,44 7.9,45 2.4,46 0.03,47 1.004,48 235.087,49 0.035,50 9.17,51 5.447,52 12,53 0.321,54 0.896,55 484.567,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 19.435,63 3.683,64 434.962,65 13,66 9,67 3.707,68 3.719,69 4,70 1.144,71 1.367,72 12.833,73 200.655,75 4.914,76 5.037,77 4.253,78 4.288,79 5.882,80 4.251,81 5.561,82 5.751,83 4.715,84 4.731,85 6.48,86 4.686,87 5.954,88 6.14,89 4.982,90 5.028,91 7.026,92 4.971,93 6.243,94 6.472,95 5.064,96 5.217,97 7.234,98 5.127,99 6.339,100 6.569,101 5.143,102 5.342,103 7.344,104 5.232,105 6.504,106 6.758,107 5.223,108 5.431,109 7.462,110 5.318,111 6.488,112 6.72,113 5.304,114 5.5,115 7.47,116 5.388,117 6.632,118 6.891,119 5.267,120 6.44}
{0 CHEMBL1256536,1 57.5,2 0.414,3 0.417,4 1,5 1.032,6 6.111,7 155.463,8 155.463,9 155.463,10 155.463,11 0.131,12 1.324,13 4,14 1.529,15 0.001,16 0.046,17 0.795,18 5.352,19 -1.61,20 -1.68,21 -1.71,22 0.381,23 0.145,24 3.928,25 2.625,26 6.893,27 0.8,28 3.873,29 0.458,30 158.588,31 4.949,32 1.169,34 1,35 0.005,36 9,37 13,38 6,39 197.07,40 197.07,41 5.628,42 0.047,43 10.2,44 7.924,45 2.424,46 0.073,47 1.009,48 239.702,49 0.034,50 9.202,51 5.46,52 12,53 0.321,54 0.904,55 493.469,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 22.621,63 3.683,64 447.217,65 13,66 9,67 3.708,68 3.72,69 4,70 1.143,71 1.376,72 12.833,73 200.355,75 4.9,76 5.021,77 4.25,78 4.277,79 5.888,80 4.243,81 5.54,82 5.726,83 4.712,84 4.715,85 6.476,86 4.675,87 5.928,88 6.105,89 4.98,90 5.013,91 7.021,92 4.962,93 6.229,94 6.455,95 5.062,96 5.208,97 7.231,98 5.121,99 6.326,100 6.554,101 5.141,102 5.332,103 7.344,104 5.225,105 6.487,106 6.739,107 5.221,108 5.419,109 7.46,110 5.31,111 6.469,112 6.7,113 5.301,114 5.489,115 7.464,116 5.38,117 6.619,118 6.877,119 5.265,120 5.62}
{0 CHEMBL1256537,1 57.5,2 0.388,3 0.39,4 1,5 1.024,6 6.111,7 132.755,8 132.755,9 132.755,10 132.755,11 0.131,12 1.314,13 4,14 1.517,15 -0.002,16 0.028,17 0.801,18 5.361,19 -1.72,20 -1.78,21 -1.81,22 0.488,23 0.238,24 3.935,25 2.382,26 5.676,27 0.8,28 3.886,29 0.458,30 135.879,31 4.949,32 1.212,34 1,35 0.007,36 9,37 13,38 6,39 197.07,40 197.07,41 5.628,42 0.047,43 10.2,44 7.881,45 2.381,46 0.029,47 1.003,48 233.515,49 0.031,50 9.197,51 5.481,52 12,53 0.307,54 0.901,55 477.024,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 24.504,63 3.683,64 428.308,65 13,66 9,67 3.718,68 3.728,69 4,70 1.143,71 1.376,72 12.833,73 198.852,75 4.907,76 5.027,77 4.264,78 4.291,79 5.868,80 4.257,81 5.551,82 5.737,83 4.708,84 4.724,85 6.469,86 4.679,87 5.939,88 6.125,89 4.978,90 5.009,91 7.011,92 4.957,93 6.216,94 6.438,95 5.062,96 5.204,97 7.219,98 5.12,99 6.332,100 6.563,101 5.141,102 5.335,103 7.335,104 5.226,105 6.487,106 6.739,107 5.221,108 5.419,109 7.447,110 5.31,111 6.47,112 6.7,113 5.301,114 5.488,115 7.449,116 5.379,117 6.616,118 6.874,119 5.264,120 6.509}
{0 CHEMBL1256538,1 57.7,2 0.387,3 0.389,4 1,5 1.03,6 6.078,7 141.58,8 141.58,9 141.58,10 141.58,11 0.127,12 1.318,13 4,14 1.517,15 -0.002,16 0.027,17 0.799,18 5.38,19 -1.89,20 -1.95,21 -1.95,22 0.658,23 0.433,24 3.944,25 2.656,26 7.055,27 0.8,28 3.905,29 0.459,30 144.704,31 4.963,32 1.182,34 1,35 0.011,36 9,37 13,38 6,39 197.07,40 197.07,41 5.649,42 0.048,43 10,44 7.873,45 2.373,46 0.029,47 1.003,48 231.739,49 0.039,50 9.31,51 5.493,52 12,53 0.328,54 0.898,55 483.381,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 24.504,63 3.683,64 428.169,65 14,66 9,67 3.718,68 3.728,69 4,70 1.143,71 1.369,72 12.891,73 203.251,75 4.929,76 5.049,77 4.281,78 4.315,79 5.887,80 4.279,81 5.573,82 5.761,83 4.735,84 4.754,85 6.485,86 4.708,87 5.962,88 6.145,89 4.993,90 5.044,91 7.03,92 4.985,93 6.254,94 6.485,95 5.076,96 5.229,97 7.239,98 5.139,99 6.343,100 6.571,101 5.156,102 5.356,103 7.345,104 5.247,105 6.512,106 6.766,107 5.242,108 5.447,109 7.465,110 5.335,111 6.497,112 6.729,113 5.323,114 5.513,115 7.476,116 5.403,117 6.64,118 6.899,119 5.275,120 5.699}
{0 CHEMBL1256539,1 57.5,2 0.385,3 0.387,4 1,5 1.024,6 6.111,7 133.184,8 133.184,9 133.184,10 133.184,11 0.124,12 1.314,13 4,14 1.517,15 -0.005,16 0.028,17 0.8,18 5.375,19 -1.72,20 -1.78,21 -1.81,22 0.488,23 0.238,24 3.936,25 2.508,26 6.291,27 0.8,28 3.884,29 0.458,30 136.308,31 4.963,32 1.218,34 1,35 0.007,36 10,37 13,38 6,39 197.07,40 197.07,41 5.652,42 0.047,43 10.2,44 7.881,45 2.381,46 0.029,47 1.003,48 235.044,49 0.026,50 9.203,51 5.505,52 13,53 0.298,54 0.901,55 473.594,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.851,62 24.933,63 3.684,64 432.674,65 12,66 9,67 3.717,68 3.727,69 4,70 1.143,71 1.376,72 12.815,73 198.722,75 4.907,76 5.027,77 4.264,78 4.291,79 5.868,80 4.257,81 5.555,82 5.74,83 4.718,84 4.731,85 6.473,86 4.687,87 5.947,88 6.135,89 4.984,90 5.018,91 7.014,92 4.965,93 6.216,94 6.434,95 5.065,96 5.214,97 7.22,98 5.127,99 6.345,100 6.579,101 5.148,102 5.341,103 7.341,104 5.231,105 6.489,106 6.739,107 5.224,108 5.418,109 7.454,110 5.31,111 6.471,112 6.702,113 5.289,114 5.484,115 7.448,116 5.374,117 6.609,118 6.868,119 5.266,120 6.456}
{0 CHEMBL1256540,1 56.8,2 0.396,3 0.399,4 1,5 0.999,6 6.225,7 134.765,8 134.765,9 134.765,10 134.765,11 0.126,12 1.313,13 4,14 1.545,15 0.001,16 0.028,17 0.797,18 5.375,19 -0.85,20 -0.96,21 -1.06,22 -0.384,23 0.147,24 3.932,25 1.279,26 1.635,27 0.8,28 3.875,29 0.455,30 137.889,31 4.963,32 1.183,34 1,35 -0.009,36 8,37 13,38 6,39 206.3,40 206.3,41 5.652,42 0.047,43 11.2,44 7.918,45 2.418,46 0.029,47 1.003,48 239.94,49 0.021,50 9.203,51 5.505,52 11,53 0.298,54 0.901,55 485.223,56 6.446,57 361.369,58 361.369,59 361.369,60 6.446,61 1.805,62 26.514,63 3.684,64 457.944,65 11,66 9,67 3.713,68 3.726,69 4,70 1.144,71 1.397,72 12.815,73 195.655,75 4.898,76 5.014,77 4.271,78 4.266,79 5.876,80 4.242,81 5.543,82 5.724,83 4.719,84 4.704,85 6.478,86 4.671,87 5.925,88 6.105,89 4.985,90 5.001,91 7.01,92 4.956,93 6.21,94 6.425,95 5.068,96 5.203,97 7.221,98 5.121,99 6.341,100 6.574,101 5.15,102 5.324,103 7.345,104 5.221,105 6.475,106 6.721,107 5.228,108 5.397,109 7.459,110 5.297,111 6.456,112 6.683,113 5.293,114 5.466,115 7.448,116 5.361,117 6.594,118 6.851,119 5.264,120 5.244}
{0 CHEMBL1256541,1 57.7,2 0.381,3 0.383,4 1,5 1.03,6 6.078,7 135.718,8 135.718,9 135.718,10 135.718,11 0.12,12 1.318,13 4,14 1.517,15 -0.006,16 0.027,17 0.802,18 5.394,19 -1.89,20 -1.95,21 -1.95,22 0.658,23 0.433,24 3.936,25 2.964,26 8.788,27 0.8,28 3.884,29 0.459,30 138.843,31 4.997,32 1.216,34 1,35 0.009,36 10,37 13,38 6,39 197.07,40 197.07,41 5.68,42 0.047,43 10,44 7.865,45 2.365,46 0.028,47 1.003,48 234.655,49 0.031,50 9.199,51 5.529,52 13,53 0.293,54 0.895,55 474.936,56 6.446,57 350.369,58 350.369,59 350.369,60 6.446,61 1.798,62 27.468,63 3.684,64 429.91,65 13,66 9,67 3.717,68 3.727,69 4,70 1.143,71 1.369,72 12.873,73 203.323,75 4.929,76 5.049,77 4.281,78 4.315,79 5.883,80 4.279,81 5.584,82 5.769,83 4.747,84 4.771,85 6.493,86 4.724,87 5.986,88 6.179,89 4.998,90 5.053,91 7.035,92 4.992,93 6.242,94 6.465,95 5.079,96 5.235,97 7.234,98 5.145,99 6.361,100 6.595,101 5.163,102 5.364,103 7.352,104 5.253,105 6.514,106 6.766,107 5.245,108 5.446,109 7.472,110 5.335,111 6.498,112 6.73,113 5.312,114 5.508,115 7.472,116 5.397,117 6.631,118 6.89,119 5.275,120 5.301}
{0 CHEMBL1256542,1 57.3,2 0.399,3 0.401,4 1,5 1.024,6 6.178,7 127.686,8 127.686,9 127.686,10 127.686,11 0.135,12 1.328,13 4,14 1.55,15 0.008,16 0.028,17 0.784,18 5.313,19 -0.67,20 -0.79,21 -0.92,22 -0.557,23 0.31,24 3.925,25 1.023,26 1.046,27 0.8,28 3.871,29 0.454,30 130.81,31 4.92,32 1.202,34 1,35 -0.012,36 9,37 13,38 8,39 217.3,40 217.3,41 5.583,42 0.048,43 11.3,44 7.986,45 2.486,46 0.031,47 1.004,48 250.628,49 0.022,50 9.159,51 5.434,52 12,53 0.309,54 0.908,55 504.847,56 6.451,57 393.052,58 393.052,59 393.052,60 6.446,61 1.798,62 19.435,63 3.683,64 485.436,65 11,66 9,67 3.699,68 3.712,69 4,70 1.145,71 1.395,72 12.774,73 193.203,75 4.883,76 5.001,77 4.239,78 4.242,79 5.881,80 4.216,81 5.525,82 5.708,83 4.698,84 4.684,85 6.476,86 4.65,87 5.92,88 6.101,89 4.97,90 4.985,91 7.016,92 4.939,93 6.2,94 6.417,95 5.052,96 5.183,97 7.221,98 5.101,99 6.325,100 6.556,101 5.13,102 5.303,103 7.347,104 5.201,105 6.465,106 6.713,107 5.207,108 5.382,109 7.464,110 5.28,111 6.445,112 6.673,113 5.285,114 5.456,115 7.457,116 5.351,117 6.593,118 6.849,119 5.255,120 6.678}
{0 CHEMBL1256543,1 57.5,2 0.394,3 0.396,4 1,5 1.021,6 6.143,7 143.161,8 143.161,9 143.161,10 143.161,11 0.126,12 1.347,13 4,14 1.582,15 0.011,16 0.028,17 0.791,18 5.328,19 -0.85,20 -0.96,21 -1.06,22 -0.384,23 0.147,24 3.926,25 1.431,26 2.049,27 0.8,28 3.871,29 0.455,30 146.286,31 4.927,32 1.161,34 1,35 -0.01,36 8,37 13,38 6,39 206.3,40 206.3,41 5.595,42 0.048,43 11,44 7.931,45 2.431,46 0.03,47 1.004,48 239.863,49 0.011,50 9.161,51 5.451,52 11,53 0.304,54 0.906,55 494.342,56 6.446,57 361.369,58 361.369,59 361.369,60 6.446,61 1.798,62 24.028,63 3.683,64 451.854,65 11,66 9,67 3.699,68 3.712,69 4,70 1.145,71 1.388,72 13.574,73 197.954,75 4.905,76 5.023,77 4.26,78 4.262,79 5.89,80 4.235,81 5.551,82 5.736,83 4.709,84 4.699,85 6.486,86 4.664,87 5.928,88 6.108,89 4.979,90 5,91 7.014,92 4.953,93 6.217,94 6.436,95 5.062,96 5.198,97 7.226,98 5.114,99 6.34,100 6.575,101 5.143,102 5.317,103 7.346,104 5.214,105 6.474,106 6.72,107 5.221,108 5.403,109 7.456,110 5.3,111 6.471,112 6.702,113 5.304,114 5.482,115 7.459,116 5.375,117 6.617,118 6.874,119 5.278,120 5.114}
{0 CHEMBL1256544,1 57.5,2 0.396,3 0.398,4 1,5 1.03,6 6.143,7 130.22,8 130.22,9 130.22,10 130.22,11 0.129,12 1.332,13 4,14 1.549,15 0.007,16 0.028,17 0.787,18 5.328,19 -0.85,20 -0.96,21 -1.06,22 -0.384,23 0.147,24 3.926,25 1.085,26 1.178,27 0.8,28 3.872,29 0.455,30 133.345,31 4.927,32 1.21,34 2,35 -0.01,36 9,37 13,38 6,39 217.3,40 217.3,41 5.595,42 0.048,43 11,44 7.968,45 2.468,46 0.03,47 1.004,48 248.679,49 0.017,50 9.161,51 5.451,52 12,53 0.304,54 0.909,55 523.148,56 6.451,57 393.052,58 393.052,59 393.052,60 6.446,61 1.798,62 21.97,63 3.683,64 464.209,65 12,66 10,67 3.702,68 3.715,69 4,70 1.145,71 1.388,72 13.574,73 198.068,75 4.905,76 5.024,77 4.255,78 4.267,79 5.896,80 4.238,81 5.547,82 5.732,83 4.71,84 4.709,85 6.491,86 4.67,87 5.942,88 6.127,89 4.979,90 5.004,91 7.025,92 4.955,93 6.218,94 6.438,95 5.061,96 5.199,97 7.233,98 5.115,99 6.335,100 6.568,101 5.143,102 5.324,103 7.345,104 5.218,105 6.485,106 6.734,107 5.219,108 5.408,109 7.463,110 5.303,111 6.472,112 6.702,113 5.305,114 5.481,115 7.477,116 5.375,117 6.619,118 6.875,119 5.283,120 6.155}
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