"molecule_id","GATS5m","SpMin4_Bh.m.","SpMax7_Bh.p.","SpMax7_Bh.v.","SpMin8_Bh.v.","Chi0_EA.ed.","SpMax7_Bh.e.","SpMax7_Bh.i.","X5","SpMin8_Bh.p.","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","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","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1i","ATSC1m","ATSC1p","ATSC1s","ATSC1v","ATSC2e","ATSC2i","ATSC2m","ATSC2p","ATSC2s","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4m","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5m","ATSC5p","ATSC5s","ATSC5v","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC7v","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8s","ATSC8v","BAC","BBI","BIC0","BIC1","BIC2","BIC3","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.004","C.005","C.006","C.008","C.013","C.014","C.022","C.024","C.025","C.026","C.028","C.031","C.033","C.034","C.040","C.041","C.043","CATS2D_01_AA","CATS2D_01_LL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_DA","CATS2D_02_LL","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_DL","CATS2D_03_LL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_LL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_DL","CATS2D_05_LL","CATS2D_06_AA","CATS2D_06_AL","pXC50"
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{0 CHEMBL266474,1 0.814,2 1.774,3 3.059,4 3.101,5 1.352,6 15.559,7 3.315,8 3.358,9 9.303,10 1.393,11 1.854,12 15.78,13 6.898,14 47.588,15 143.686,16 9.419,17 0.511,18 4.268,19 4.347,20 4.014,21 3.812,22 5.527,23 3.841,24 4.792,25 4.904,26 4.465,27 4.18,28 6.426,29 4.205,30 4.955,31 5.09,32 4.422,33 4.287,34 6.279,35 4.28,36 5.028,37 5.189,38 4.338,39 4.278,40 6.375,41 4.255,42 5.02,43 5.209,44 4.282,45 4.29,46 6.172,47 4.251,48 5.023,49 5.196,50 4.395,51 4.34,52 6.15,53 4.304,54 5.149,55 5.324,56 4.518,57 4.344,58 6.476,59 4.324,60 5.085,61 5.26,62 4.438,63 4.271,64 6.369,65 4.256,66 0.342,67 1.048,68 7.061,69 5.56,70 35.611,71 5.373,72 1.299,73 2.02,74 16.975,75 9.375,76 158.285,77 9.347,78 1.107,79 1.814,80 24.665,81 11.646,82 91.907,83 11.715,84 1.352,85 2.048,86 28.264,87 12.593,88 146.86,89 12.571,90 1.202,91 1.942,92 29.686,93 12.929,94 137.037,95 14.276,96 0.883,97 1.86,98 25.612,99 12.736,100 81.053,101 14.796,102 1.714,103 1.998,104 35.436,105 13.94,106 130.439,107 15.549,108 1.399,109 1.869,110 37.593,111 13.414,112 134.361,113 14.44,114 51,115 65,116 0.293,117 0.629,118 0.752,119 0.846,120 0.865,121 0.865,122 3.741,123 0.839,124 -6.17,125 -6.01,126 -5.59,127 46.8,128 1,132 2,134 1,137 12,138 4,139 2,140 1,143 1,145 2,146 1,147 1,148 17,149 3,150 6,151 4,152 23,153 3,154 9,156 20,157 2,158 11,159 13,161 15,162 1,163 11,165 18,166 4.569}
{0 CHEMBL266697,1 0.866,2 1.736,3 2.852,4 2.841,5 1.188,6 11.957,7 3.073,8 3.163,9 6.039,10 1.204,11 1.544,12 12.276,13 5.208,14 27.127,15 108.452,16 7.481,17 0.387,18 4.064,19 4.167,20 3.626,21 3.554,22 5.207,23 3.551,24 4.583,25 4.74,26 3.952,27 3.895,28 5.758,29 3.869,30 4.78,31 4.968,32 3.934,33 3.999,34 5.874,35 3.944,36 4.768,37 4.966,38 3.834,39 4.021,40 5.859,41 3.929,42 4.838,43 5.068,44 3.849,45 4.071,46 5.77,47 3.959,48 4.873,49 5.096,50 3.91,51 4.076,52 5.802,53 3.985,54 4.899,55 5.108,56 3.937,57 4.043,58 5.927,59 3.974,60 4.868,61 5.08,62 3.882,63 3.962,64 5.975,65 3.9,66 0.106,67 0.718,68 10.747,69 4.987,70 8.106,71 6.18,72 0.505,73 1.105,74 20.6,75 8.054,76 39.232,77 10.378,78 0.572,79 1.249,80 26.801,81 9.949,82 53.276,83 12.801,84 0.445,85 1.28,86 25.893,87 10.279,88 66.861,89 13.602,90 0.424,91 1.384,92 28.423,93 11.121,94 46.371,95 15.43,96 0.387,97 1.42,98 29.475,99 11.075,100 41.077,101 15.16,102 0.578,103 1.407,104 30.838,105 10.623,106 54.247,107 14.111,108 0.66,109 1.333,110 30.454,111 9.908,112 68.343,113 13.144,114 23,115 41,116 0.257,117 0.594,118 0.769,119 0.851,120 0.874,121 0.874,122 3.408,123 0.92,124 -4.55,125 -4.48,126 -4.21,127 41.5,128 1,129 3,131 1,132 1,137 8,138 1,139 3,145 2,147 1,148 12,149 2,150 7,151 4,152 14,153 2,154 8,156 13,157 1,158 6,159 12,160 1,161 9,162 1,163 15,165 9,166 5}
{0 CHEMBL267005,1 0.907,2 1.736,3 2.822,4 2.827,5 1.144,6 11.372,7 2.996,8 3.022,9 5.651,10 1.148,11 1.526,12 10.852,13 5.225,14 27.299,15 101.989,16 7.479,17 0.414,18 3.983,19 4.089,20 3.548,21 3.505,22 5.119,23 3.493,24 4.496,25 4.65,26 3.875,27 3.851,28 5.676,29 3.811,30 4.726,31 4.928,32 3.831,33 3.936,34 5.795,35 3.865,36 4.673,37 4.881,38 3.741,39 3.924,40 5.764,41 3.829,42 4.717,43 4.938,44 3.774,45 3.983,46 5.66,47 3.883,48 4.794,49 5.009,50 3.85,51 4.032,52 5.737,53 3.94,54 4.856,55 5.074,56 3.86,57 4.013,58 5.867,59 3.927,60 4.818,61 5.044,62 3.775,63 3.896,64 5.908,65 3.817,66 0.085,67 0.667,68 9.81,69 4.585,70 7.174,71 5.739,72 0.407,73 1.045,74 18.317,75 7.545,76 33.47,77 9.85,78 0.494,79 1.191,80 25.596,81 9.565,82 51.025,83 12.483,84 0.369,85 1.169,86 23.737,87 9.378,88 63.783,89 12.501,90 0.273,91 1.248,92 24.795,93 9.844,94 39.532,95 13.376,96 0.308,97 1.342,98 26.794,99 10.348,100 36.875,101 13.959,102 0.461,103 1.381,104 29.422,105 10.486,106 49.889,107 14.041,108 0.571,109 1.286,110 29.248,111 9.61,112 66.145,113 12.851,114 13,115 38,116 0.258,117 0.585,118 0.743,119 0.839,120 0.869,121 0.879,122 3.34,123 0.929,124 -5.09,125 -4.99,126 -4.67,127 42.9,128 1,129 3,132 1,137 9,138 1,139 2,145 2,147 1,148 14,149 2,150 5,151 4,152 16,153 2,154 6,156 13,157 1,158 7,159 12,161 9,162 1,163 15,165 9,166 5.699}
{0 CHEMBL267740,1 0.919,2 1.813,3 2.956,4 2.942,5 1.388,6 12.648,7 3.115,8 3.191,9 7.447,10 1.342,11 1.477,12 12.452,13 6.299,14 39.677,15 119.194,16 7.343,17 0.471,18 4.134,19 4.242,20 3.691,21 3.684,22 5.23,23 3.662,24 4.672,25 4.832,26 4.054,27 4.07,28 5.784,29 4.022,30 4.89,31 5.081,32 4.045,33 4.187,34 5.923,35 4.109,36 4.944,37 5.15,38 3.972,39 4.216,40 5.964,41 4.108,42 4.967,43 5.195,44 3.973,45 4.227,46 5.864,47 4.115,48 4.982,49 5.19,50 4.009,51 4.262,52 5.913,53 4.153,54 5.032,55 5.267,56 3.978,57 4.253,58 5.975,59 4.131,60 4.969,61 5.21,62 3.869,63 4.15,64 5.94,65 4.025,66 0.069,67 0.772,68 11.704,69 5.487,70 6.745,71 6.958,72 0.405,73 1.255,74 22.184,75 9.324,76 34.41,77 12.289,78 0.422,79 1.461,80 29.257,81 11.8,82 46.747,83 15.413,84 0.394,85 1.547,86 31.122,87 12.631,88 67.531,89 16.784,90 0.285,91 1.596,92 32.235,93 12.948,94 42.475,95 17.649,96 0.293,97 1.624,98 32.142,99 13.149,100 38.662,101 17.529,102 0.294,103 1.694,104 34.678,105 13.719,106 49.039,107 18.821,108 0.322,109 1.566,110 33.096,111 12.664,112 54.957,113 17.371,114 20,115 47,116 0.24,117 0.599,118 0.799,119 0.879,120 0.893,121 0.893,122 3.472,123 0.936,124 -5.34,125 -5.22,126 -4.88,127 43.9,128 2,129 4,132 1,137 8,138 4,143 2,145 2,147 1,148 19,149 2,150 5,151 4,152 23,153 2,154 6,156 23,157 1,158 7,159 21,161 9,162 1,163 23,165 9,166 5.886}
{0 CHEMBL267877,1 0.976,2 1.774,3 3.059,4 3.101,5 1.352,6 15.559,7 3.315,8 3.358,9 9.303,10 1.395,11 1.801,12 15.78,13 6.44,14 41.467,15 139.098,16 9.154,17 0.511,18 4.27,19 4.352,20 3.989,21 3.792,22 5.552,23 3.832,24 4.795,25 4.91,26 4.433,27 4.152,28 6.451,29 4.192,30 4.96,31 5.1,32 4.386,33 4.251,34 6.322,35 4.265,36 5.032,37 5.196,38 4.317,39 4.255,40 6.399,41 4.245,42 5.021,43 5.211,44 4.263,45 4.277,46 6.185,47 4.245,48 5.025,49 5.2,50 4.36,51 4.316,52 6.18,53 4.292,54 5.154,55 5.332,56 4.47,57 4.302,58 6.514,59 4.304,60 5.093,61 5.277,62 4.38,63 4.216,64 6.431,65 4.232,66 0.375,67 1.14,68 7.563,69 5.725,70 42.721,71 5.435,72 1.34,73 2.144,74 17.555,75 9.459,76 164.707,77 9.343,78 1.214,79 2.002,80 23.284,81 11.555,82 114.734,83 11.427,84 1.459,85 2.155,86 27.225,87 12.459,88 171.244,89 12.366,90 1.277,91 1.989,92 30,93 12.833,94 153.29,95 14.295,96 0.964,97 1.974,98 25.949,99 12.686,100 97.299,101 14.751,102 1.815,103 2.15,104 34.397,105 13.576,106 150.708,107 15.224,108 1.583,109 2.138,110 33.305,111 12.922,112 172.449,113 13.72,114 51,115 65,116 0.285,117 0.629,118 0.752,119 0.846,120 0.865,121 0.865,122 3.741,123 0.814,124 -6.08,125 -5.92,126 -5.51,127 46.8,128 1,132 2,134 1,137 12,138 4,139 2,140 1,143 1,145 2,146 1,147 1,148 17,149 3,150 6,151 4,152 21,153 3,154 9,156 18,157 2,158 11,159 12,161 15,162 1,163 10,165 18,166 4.553}
{0 CHEMBL268785,1 0.951,2 1.765,3 2.904,4 2.91,5 1.348,6 13.074,7 3.146,8 3.209,9 7.391,10 1.383,11 1.768,12 15.543,13 4.663,14 21.74,15 122.148,16 8.518,17 0.447,18 4.164,19 4.261,20 3.824,21 3.671,22 5.381,23 3.696,24 4.714,25 4.859,26 4.27,27 4.034,28 6.311,29 4.056,30 4.861,31 5.012,32 4.211,33 4.132,34 6.155,35 4.125,36 4.978,37 5.169,38 4.126,39 4.105,40 6.309,41 4.073,42 4.913,43 5.144,44 3.985,45 4.046,46 6.016,47 3.995,48 4.769,49 4.947,50 4.011,51 4.047,52 5.881,53 4,54 4.927,55 5.134,56 4.091,57 4.049,58 6.235,59 3.997,60 4.836,61 5.063,62 3.986,63 3.95,64 6.009,65 3.916,66 0.227,67 1.012,68 8.743,69 5.324,70 30.344,71 5.682,72 1.137,73 1.929,74 20.339,75 8.726,76 152.94,77 9.79,78 0.811,79 1.717,80 23.312,81 10.396,82 77.676,83 11.47,84 1.217,85 1.875,86 30.739,87 11.61,88 144.584,89 13.096,90 1.071,91 1.641,92 32.359,93 11.099,94 130.848,95 13.667,96 0.608,97 1.473,98 22.012,99 9.861,100 60.117,101 11.977,102 1.341,103 1.597,104 30.574,105 10.804,106 118.016,107 13.853,108 0.856,109 1.519,110 29.292,111 10.405,112 109.753,113 13.173,114 51,115 55,116 0.287,117 0.638,118 0.773,119 0.859,120 0.866,121 0.866,122 3.588,123 0.847,124 -4.67,125 -4.59,126 -4.31,127 43.9,128 2,132 3,134 1,137 8,138 3,139 1,140 1,143 1,144 1,145 1,146 1,148 13,149 2,150 6,151 3,152 15,153 2,154 8,156 10,157 2,158 10,159 4,161 11,162 1,163 4,165 10,166 4.886}
{0 CHEMBL269254,1 0.938,2 1.787,3 2.936,4 2.935,5 1.418,6 13.091,7 3.155,8 3.216,9 7.478,10 1.388,11 1.515,12 13.281,13 5.892,14 34.71,15 120.532,16 7.492,17 0.457,18 4.161,19 4.262,20 3.732,21 3.682,22 5.275,23 3.673,24 4.696,25 4.849,26 4.089,27 4.051,28 5.836,29 4.022,30 4.897,31 5.08,32 4.083,33 4.151,34 5.962,35 4.095,36 4.936,37 5.125,38 4.011,39 4.159,40 6.014,41 4.075,42 4.97,43 5.197,44 3.96,45 4.144,46 5.893,47 4.05,48 4.942,49 5.142,50 3.999,51 4.159,52 5.913,53 4.081,54 4.958,55 5.163,56 3.989,57 4.179,58 5.974,59 4.088,60 4.947,61 5.175,62 3.916,63 4.125,64 5.959,65 4.021,66 0.094,67 0.786,68 11.69,69 5.559,70 7.827,71 6.852,72 0.477,73 1.255,74 22.61,75 9.271,76 38.266,77 11.868,78 0.531,79 1.433,80 29.557,81 11.48,82 51.103,83 14.622,84 0.575,85 1.491,86 30.749,87 12.025,88 73.854,89 15.559,90 0.457,91 1.53,92 33.227,93 12.349,94 51.977,95 16.541,96 0.493,97 1.496,98 31.57,99 11.918,100 47.055,101 15.341,102 0.494,103 1.541,104 31.849,105 12.18,106 52.556,107 15.956,108 0.538,109 1.494,110 32.548,111 12.187,112 62.03,113 16.413,114 20,115 48,116 0.245,117 0.613,118 0.803,119 0.882,120 0.895,121 0.895,122 3.502,123 0.921,124 -4.84,125 -4.75,126 -4.46,127 43.1,128 2,129 3,132 2,137 8,138 3,139 1,143 2,145 2,147 1,148 15,149 2,150 8,151 4,152 17,153 2,154 8,156 14,157 2,158 10,159 10,161 12,162 1,163 12,165 10,166 4.481}
{0 CHEMBL414014,1 0.745,2 1.588,3 2.868,4 2.902,5 1.216,6 12.75,7 3.141,8 3.186,9 7.184,10 1.285,11 1.877,12 14.629,13 6.338,14 40.172,15 113.532,16 9.773,17 0.324,18 4.074,19 4.155,20 3.823,21 3.553,22 5.418,23 3.616,24 4.628,25 4.746,26 4.323,27 3.888,28 6.623,29 3.96,30 4.715,31 4.842,32 4.207,33 3.998,34 6.223,35 4.031,36 4.835,37 5.012,38 4.143,39 3.973,40 6.328,41 3.997,42 4.798,43 4.986,44 4.198,45 3.897,46 6.293,47 3.949,48 4.825,49 5.006,50 4.261,51 3.778,52 6.908,53 3.853,54 4.534,55 4.693,56 3.879,57 3.72,58 5.841,59 3.737,60 4.684,61 4.874,62 3.925,63 3.689,64 6.273,65 3.711,66 0.525,67 1.145,68 4.812,69 4.875,70 83.453,71 4.144,72 1.837,73 2.359,74 14.477,75 8.039,76 280.565,77 7.163,78 1.299,79 1.881,80 14.405,81 9.468,82 151.796,83 8.715,84 1.835,85 2.051,86 22.714,87 10.682,88 290.512,89 9.912,90 1.514,91 2.07,92 22.684,93 10.161,94 201.494,95 10.801,96 2.864,97 2.748,98 27.283,99 9.556,100 433.096,101 8.651,102 1.094,103 1.243,104 14.848,105 7.357,106 149.082,107 7.516,108 2.157,109 1.2,110 25.353,111 8.161,112 255.64,113 8.079,114 86,115 54,116 0.313,117 0.668,118 0.782,119 0.84,120 0.84,121 0.84,122 3.588,123 0.796,124 -6.08,125 -5.92,126 -5.51,127 45.1,128 1,132 2,134 2,136 2,137 7,138 4,139 1,145 2,147 1,148 15,149 2,150 4,151 4,152 18,153 2,154 5,156 14,157 1,158 7,159 8,161 10,162 1,163 7,165 8,166 4.602}
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