"molecule_id","CATS2D_06_DL","CATS2D_04_NL","GATS3s","MATS1i","GATS1i","ARR","Mv","CATS2D_05_NL","SpMAD_EA.bo.","CATS2D_05_DL","CATS2D_03_NL","MATS1p","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","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","Br.094","C.","C.001","C.002","C.003","C.004","C.005","C.006","C.008","C.009","C.013","C.024","C.025","C.026","C.027","C.028","C.030","C.034","C.035","C.040","C.042","C.043","CATS2D_00_DD","CATS2D_00_DP","CATS2D_00_PP","CATS2D_01_AA","CATS2D_01_AN","CATS2D_01_DN","CATS2D_01_LL","CATS2D_01_NL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_AP","CATS2D_02_DA","CATS2D_02_DL","CATS2D_02_LL","CATS2D_02_NL","CATS2D_02_NN","CATS2D_02_PL","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_AN","CATS2D_03_DA","CATS2D_03_DD","CATS2D_03_DL","CATS2D_03_DN","CATS2D_03_LL","CATS2D_03_PL","CATS2D_03_PN","CATS2D_04_AA","pXC50"
{1 2,3 0.734,4 -0.195,5 1.447,6 0.333,7 0.642,9 1.834,10 1,12 -0.037,13 1.736,14 10.267,15 4.476,16 20.035,17 117.267,18 8.359,19 4.1,20 4.21,21 3.756,22 3.63,23 5.172,24 3.612,25 4.68,26 4.851,27 4.165,28 4.066,29 5.74,30 4.018,31 4.959,32 5.155,33 4.419,34 4.286,35 6.015,36 4.217,37 5.029,38 5.206,39 4.583,40 4.313,41 6.262,42 4.232,43 4.983,44 5.182,45 4.237,46 4.24,47 5.985,48 4.118,49 4.977,50 5.182,51 4.179,52 4.183,53 6,54 4.061,55 4.923,56 5.128,57 4.11,58 4.097,59 5.987,60 3.996,61 4.799,62 5.011,63 4.046,64 4.055,65 5.785,66 3.961,67 0.102,68 0.783,69 9.865,70 4.88,71 12.518,72 6.155,73 0.46,74 1.272,75 22.139,76 8.716,77 37.157,78 11.27,79 0.553,80 1.552,81 33.407,82 12.025,83 50.338,84 15.741,85 0.987,86 1.571,87 46.783,88 12.763,89 92.225,90 15.961,91 0.635,92 1.444,93 42.969,94 12.919,95 66.154,96 16.539,97 0.744,98 1.348,99 48.229,100 13.037,101 79.495,102 16.306,103 0.972,104 1.298,105 45.892,106 11.328,107 86.056,108 14.384,109 0.392,110 1.319,111 28.408,112 10.178,113 39.621,114 13.612,115 29,116 47,117 0.289,118 0.637,119 0.821,120 0.85,121 0.875,122 0.893,123 3.441,124 0.995,125 -5.33,126 -5.21,127 -4.87,129 38.9,130 1,131 5,135 3,136 1,140 4,141 2,143 1,146 1,147 2,148 1,156 8,158 2,159 4,161 2,163 15,168 1,170 3,174 14,177 2,178 6.301}
{0 CHEMBL156217,1 5,2 3,3 0.684,4 -0.123,5 1.253,6 0.533,7 0.681,8 2,9 1.99,10 4,11 2,12 0.037,13 1.756,14 9.222,15 2.691,16 7.242,17 104.731,18 9.757,19 3.919,20 4.02,21 3.705,22 3.485,23 5.111,24 3.482,25 4.427,26 4.569,27 4.134,28 3.913,29 5.669,30 3.882,31 4.712,32 4.881,33 4.245,34 4.101,35 5.884,36 4.039,37 4.801,38 5.001,39 4.152,40 4.066,41 5.917,42 3.982,43 4.725,44 4.948,45 4.104,46 3.976,47 5.746,48 3.865,49 4.66,50 4.87,51 3.986,52 3.865,53 5.776,54 3.758,55 4.56,56 4.779,57 3.963,58 3.744,59 5.703,60 3.671,61 4.351,62 4.533,63 4.22,64 3.698,65 5.61,66 3.66,67 0.126,68 0.655,69 5.513,70 3.736,71 17.437,72 4.112,73 0.37,74 1.074,75 11.889,76 6.364,77 45.782,78 7.349,79 0.446,80 1.348,81 26.248,82 9.379,83 47.295,84 11.021,85 0.587,86 1.433,87 26.324,88 9.766,89 56.039,90 11.705,91 0.429,92 1.271,93 25.368,94 9.893,95 50.082,96 12.277,97 0.513,98 1.129,99 40,100 10.01,101 69.377,102 11.376,103 0.632,104 1.032,105 32.767,106 8.098,107 71.159,108 9.407,109 0.32,110 0.899,111 21.469,112 6.704,113 31.201,114 7.669,115 18,116 43,117 0.301,118 0.722,119 0.867,120 0.913,121 0.913,122 0.913,123 3.341,124 0.925,125 -4.36,126 -4.29,127 -4.05,128 1,129 43.2,131 1,135 2,136 1,139 5,140 4,141 1,143 1,146 1,147 2,148 1,154 1,155 1,156 10,157 1,158 1,159 2,161 3,162 1,163 16,164 2,168 3,170 3,172 2,174 15,177 2,178 6.018}
{0 CHEMBL156756,1 3,3 0.555,4 -0.125,5 1.095,6 0.457,7 0.654,9 1.928,10 1,12 -0.045,13 1.806,14 10.469,15 3.485,16 12.144,17 112.599,18 8.424,19 4.1,20 4.206,21 3.747,22 3.585,23 5.301,24 3.611,25 4.665,26 4.82,27 4.194,28 3.984,29 6.256,30 4,31 4.879,32 5.056,33 4.27,34 4.17,35 6.121,36 4.162,37 4.998,38 5.183,39 4.28,40 4.184,41 6.317,42 4.176,43 4.985,44 5.191,45 4.154,46 4.124,47 6.234,48 4.097,49 4.934,50 5.143,51 4.135,52 4.044,53 6.167,54 4.027,55 4.963,56 5.172,57 4.175,58 3.997,59 6.515,60 3.994,61 4.788,62 4.987,63 4.064,64 3.984,65 6.038,66 3.963,67 0.236,68 0.996,69 8.665,70 4.827,71 36.17,72 5.327,73 1.134,74 1.9,75 19.905,76 8.107,77 163.984,78 9.211,79 0.777,80 1.844,81 25.126,82 10.336,83 77.959,84 12.622,85 1.044,86 2.093,87 29.334,88 11.158,89 107.188,90 12.822,91 1.06,92 2.041,93 31.329,94 11.643,95 139.936,96 13.485,97 0.946,98 1.868,99 30.298,100 11.131,101 124.794,102 13.409,103 1.945,104 1.767,105 34.68,106 10.388,107 270.231,108 12.063,109 0.901,110 1.713,111 24.894,112 9.327,113 100.008,114 11.318,115 43,116 51,117 0.299,118 0.688,119 0.851,120 0.893,121 0.893,122 0.893,123 3.503,124 0.863,125 -5.01,126 -4.91,127 -4.6,129 41.5,130 1,131 1,135 3,136 1,138 1,139 5,140 5,143 1,146 1,147 2,148 1,156 12,158 2,159 4,161 2,163 16,168 5,170 3,174 15,177 2,178 4.456}
{0 CHEMBL156990,1 3,3 0.705,4 -0.196,5 1.452,6 0.355,7 0.612,9 1.832,10 1,12 -0.05,13 1.547,14 10.286,15 3.147,16 9.905,17 107.657,18 7.084,19 4.089,20 4.211,21 3.612,22 3.583,23 5.128,24 3.566,25 4.667,26 4.852,27 3.969,28 4.005,29 5.687,30 3.957,31 4.941,32 5.158,33 4.096,34 4.187,35 5.944,36 4.114,37 4.991,38 5.212,39 4.019,40 4.178,41 6.011,42 4.087,43 4.95,44 5.188,45 3.844,46 4.113,47 5.847,48 3.991,49 4.938,50 5.188,51 3.812,52 4.034,53 5.827,54 3.921,55 4.888,56 5.134,57 3.816,58 3.991,59 5.823,60 3.898,61 4.786,62 5.012,63 3.817,64 3.988,65 5.728,66 3.892,67 0.038,68 0.804,69 12.022,70 4.918,71 10.267,72 6.721,73 0.365,74 1.302,75 23.357,76 8.479,77 32.574,78 11.83,79 0.391,80 1.605,81 31.6,82 11.083,83 48.251,84 15.948,85 0.496,86 1.644,87 33.626,88 11.19,89 53.993,90 16.135,91 0.322,92 1.52,93 32.415,94 11.328,95 45.448,96 16.38,97 0.388,98 1.429,99 32.91,100 10.89,101 52.182,102 15.79,103 0.592,104 1.367,105 31.774,106 9.734,107 57.885,108 14.162,109 0.225,110 1.346,111 27.074,112 9.411,113 33.342,114 13.745,115 13,116 43,117 0.257,118 0.625,119 0.821,120 0.85,121 0.875,122 0.893,123 3.375,124 0.965,125 -4.36,126 -4.29,127 -4.05,129 38.9,130 1,131 5,135 3,136 1,139 2,140 4,143 1,146 1,147 2,148 1,156 12,158 2,159 4,161 2,163 16,168 5,170 3,174 15,177 2,178 5.886}
{0 CHEMBL157426,1 5,2 3,3 0.537,4 -0.094,5 1.033,6 0.485,7 0.672,8 2,9 1.972,10 4,11 2,12 0.029,13 1.864,14 9.9,15 2.885,16 8.323,17 103.082,18 8.902,19 3.999,20 4.099,21 3.682,22 3.492,23 5.265,24 3.531,25 4.544,26 4.684,27 4.149,28 3.909,29 6.245,30 3.935,31 4.782,32 4.948,33 4.217,34 4.105,35 6.082,36 4.102,37 4.93,38 5.121,39 4.211,40 4.105,41 6.264,42 4.098,43 4.895,44 5.11,45 4.074,46 4.006,47 6.168,48 3.987,49 4.803,50 5.007,51 4.038,52 3.872,53 6.137,54 3.88,55 4.813,56 5.02,57 4.046,58 3.762,59 6.573,60 3.792,61 4.543,62 4.755,63 3.828,64 3.673,65 5.901,66 3.684,67 0.295,68 0.929,69 6.744,70 4.16,71 50.442,72 4.2,73 1.071,74 1.813,75 14.879,76 7.048,77 177.639,78 7.407,79 0.783,80 1.756,81 19.867,82 9.333,83 95.228,84 10.854,85 1.119,86 1.982,87 25.787,88 10.367,89 135.649,90 11.632,91 1.151,92 1.884,93 28.269,94 10.592,95 166.649,96 12.19,97 1.054,98 1.661,99 25.806,100 9.509,101 166.039,102 10.937,103 1.974,104 1.502,105 30.077,106 8.499,107 338.908,108 9.224,109 1.011,110 1.286,111 20.815,112 6.682,113 129.737,114 7.647,115 41,116 49,117 0.316,118 0.718,119 0.853,120 0.902,121 0.902,122 0.902,123 3.441,124 0.827,125 -4.58,126 -4.5,127 -4.24,129 42.6,131 1,135 2,136 1,138 1,139 5,140 5,143 1,146 1,147 2,148 1,154 1,155 1,156 12,157 1,158 1,159 2,161 3,162 1,163 16,164 2,168 3,170 3,172 2,174 15,177 2,178 6.658}
{0 CHEMBL157468,1 6,2 3,3 0.653,4 -0.113,5 1.297,6 0.447,7 0.633,8 3,9 1.891,10 4,11 2,12 0.009,13 1.554,14 12.176,15 4.115,16 16.93,17 129.216,18 7.429,19 4.237,20 4.348,21 3.797,22 3.761,23 5.337,24 3.751,25 4.788,26 4.951,27 4.16,28 4.184,29 5.894,30 4.145,31 5.079,32 5.277,33 4.299,34 4.362,35 6.111,36 4.3,37 5.171,38 5.379,39 4.269,40 4.354,41 6.235,42 4.281,43 5.142,44 5.36,45 4.15,46 4.333,47 6.078,48 4.241,49 5.177,50 5.398,51 4.16,52 4.334,53 6.184,54 4.247,55 5.177,56 5.404,57 4.205,58 4.349,59 6.23,60 4.267,61 5.128,62 5.349,63 4.194,64 4.326,65 6.191,66 4.245,67 0.075,68 0.905,69 12.887,70 5.72,71 15.222,72 7.285,73 0.379,74 1.492,75 24.55,76 9.812,77 47.571,78 12.899,79 0.39,80 1.878,81 34.535,82 13.219,83 51.55,84 18.042,85 0.789,86 1.967,87 39.553,88 13.697,89 73.252,90 18.653,91 0.468,92 1.873,93 38.596,94 14.077,95 54.723,96 19.074,97 0.627,98 1.878,99 41.155,100 14.431,101 88.995,102 19.289,103 0.749,104 1.909,105 41.253,106 14.213,107 91.013,108 19.366,109 0.416,110 1.872,111 37.972,112 13.799,113 68.086,114 18.928,115 11,116 53,117 0.248,118 0.627,119 0.808,120 0.857,121 0.879,122 0.89,123 3.561,124 0.921,125 -4.71,126 -4.62,127 -4.34,129 41.9,131 5,135 3,136 1,139 6,140 5,141 1,143 1,146 1,147 2,148 1,154 1,155 1,156 16,157 1,158 1,159 5,161 3,162 1,163 19,164 1,168 7,169 1,170 3,172 1,174 15,177 3,178 8.046}
{0 CHEMBL157669,1 3,3 0.711,4 -0.19,5 1.42,6 0.344,7 0.631,9 1.835,10 1,12 -0.035,13 1.661,14 10.31,15 3.896,16 15.176,17 115.28,18 8.544,19 4.093,20 4.209,21 3.776,22 3.62,23 5.137,24 3.595,25 4.672,26 4.85,27 4.19,28 4.053,29 5.699,30 3.995,31 4.948,32 5.154,33 4.459,34 4.266,35 5.959,36 4.179,37 5.005,38 5.204,39 4.549,40 4.278,41 6.079,42 4.173,43 4.961,44 5.181,45 4.229,46 4.208,47 5.88,48 4.065,49 4.95,50 5.18,51 4.122,52 4.132,53 5.869,54 3.991,55 4.898,56 5.128,57 4.022,58 4.053,59 5.856,60 3.94,61 4.79,62 5.01,63 4.071,64 4.037,65 5.74,66 3.933,67 0.058,68 0.795,69 9.95,70 5.011,71 10.225,72 6.446,73 0.395,74 1.303,75 22.748,76 8.904,77 32.591,78 11.635,79 0.441,80 1.615,81 35.243,82 12.305,83 45.423,84 16.123,85 0.629,86 1.663,87 51.621,88 13.176,89 57.09,90 16.517,91 0.406,92 1.539,93 48.866,94 13.329,95 47.094,96 17.003,97 0.491,98 1.451,99 56.269,100 13.278,101 55.599,102 16.675,103 0.693,104 1.387,105 51.14,106 11.351,107 61.381,108 14.658,109 0.275,110 1.357,111 28.214,112 10.197,113 32.913,114 13.801,115 20,116 45,117 0.276,118 0.641,119 0.839,120 0.863,121 0.881,122 0.893,123 3.409,124 1.019,125 -4.95,126 -4.86,127 -4.55,128 1,129 38.9,130 1,131 5,135 3,136 1,139 1,140 4,141 1,143 1,146 1,147 2,148 1,156 10,158 2,159 4,161 2,163 15,168 3,170 3,174 15,177 2,178 6}
{0 CHEMBL157723,1 3,3 0.692,4 -0.134,5 1.307,6 0.459,7 0.632,9 1.89,10 1,12 -0.018,13 1.512,14 12.394,15 4.382,16 19.202,17 127.522,18 7.288,19 4.213,20 4.329,21 3.766,22 3.755,23 5.273,24 3.736,25 4.774,26 4.942,27 4.119,28 4.176,29 5.81,30 4.126,31 5.057,32 5.264,33 4.23,34 4.344,35 6.064,36 4.264,37 5.135,38 5.362,39 4.131,40 4.3,41 6.129,42 4.205,43 5.044,44 5.28,45 4.004,46 4.218,47 5.963,48 4.111,49 5.029,50 5.265,51 4.009,52 4.166,53 6.006,54 4.078,55 4.976,56 5.194,57 4.031,58 4.174,59 5.997,60 4.099,61 4.944,62 5.161,63 4.059,64 4.223,65 5.903,66 4.135,67 0.029,68 0.891,69 12.846,70 5.651,71 11.274,72 7.393,73 0.343,74 1.478,75 24.689,76 9.732,77 32.654,78 13.015,79 0.306,80 1.856,81 34.181,82 13.131,83 48.646,84 18.22,85 0.54,86 1.91,87 38.839,88 13.367,89 61.196,90 18.501,91 0.297,92 1.714,93 35.386,94 12.88,95 45.252,96 17.932,97 0.423,98 1.629,99 35.874,100 12.406,101 64.152,102 16.923,103 0.584,104 1.595,105 33.625,106 11.31,107 66.859,108 15.255,109 0.236,110 1.636,111 30.966,112 11.75,113 39.356,114 16.315,115 5,116 51,117 0.242,118 0.603,119 0.783,120 0.844,121 0.872,122 0.888,123 3.532,124 0.934,125 -5.19,126 -5.08,127 -4.75,129 42.6,131 5,135 3,136 1,139 7,140 5,143 1,146 1,147 2,148 1,156 18,158 2,159 4,161 2,163 22,168 7,170 3,174 18,177 2,178 5.301}
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