@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4320

@attribute molecule_id {CHEMBL123638,CHEMBL124937,CHEMBL158113,CHEMBL161515,CHEMBL161517,CHEMBL291461,CHEMBL293964,CHEMBL294156,CHEMBL299529,CHEMBL300465,CHEMBL347380,CHEMBL348958,CHEMBL349354,CHEMBL349592,CHEMBL353575,CHEMBL433486,CHEMBL441976,CHEMBL51694,CHEMBL51750,CHEMBL52018,CHEMBL52034,CHEMBL53002,CHEMBL53413,CHEMBL54371,CHEMBL54419,CHEMBL54490,CHEMBL54530,CHEMBL54632,CHEMBL54782,CHEMBL54814,CHEMBL54949,CHEMBL54950,CHEMBL55032,CHEMBL55145,CHEMBL56014,CHEMBL57397,CHEMBL86482}
@attribute AAC numeric
@attribute AECC numeric
@attribute ALOGP numeric
@attribute ALOGP2 numeric
@attribute AMR numeric
@attribute AMW numeric
@attribute ARR numeric
@attribute ATS1e numeric
@attribute ATS1i numeric
@attribute ATS1m numeric
@attribute ATS1p numeric
@attribute ATS1s numeric
@attribute ATS1v numeric
@attribute ATS2e numeric
@attribute ATS2i numeric
@attribute ATS2m numeric
@attribute ATS2p numeric
@attribute ATS2s numeric
@attribute ATS2v numeric
@attribute ATS3e numeric
@attribute ATS3i numeric
@attribute ATS3m numeric
@attribute ATS3p numeric
@attribute ATS3s numeric
@attribute ATS3v numeric
@attribute ATS4e numeric
@attribute ATS4i numeric
@attribute ATS4m numeric
@attribute ATS4p numeric
@attribute ATS4s numeric
@attribute ATS4v numeric
@attribute ATS5e numeric
@attribute ATS5i numeric
@attribute ATS5m numeric
@attribute ATS5p numeric
@attribute ATS5s numeric
@attribute ATS5v numeric
@attribute ATS6e numeric
@attribute ATS6i numeric
@attribute ATS6m numeric
@attribute ATS6p numeric
@attribute ATS6s numeric
@attribute ATS6v numeric
@attribute ATS7e numeric
@attribute ATS7i numeric
@attribute ATS7m numeric
@attribute ATS7p numeric
@attribute ATS7s numeric
@attribute ATS7v numeric
@attribute ATS8e numeric
@attribute ATS8i numeric
@attribute ATS8m numeric
@attribute ATS8p numeric
@attribute ATS8s numeric
@attribute ATS8v numeric
@attribute ATSC1e numeric
@attribute ATSC1i numeric
@attribute ATSC1m numeric
@attribute ATSC1p numeric
@attribute ATSC1s numeric
@attribute ATSC1v numeric
@attribute ATSC2e numeric
@attribute ATSC2i numeric
@attribute ATSC2m numeric
@attribute ATSC2p numeric
@attribute ATSC2s numeric
@attribute ATSC2v numeric
@attribute ATSC3e numeric
@attribute ATSC3i numeric
@attribute ATSC3m numeric
@attribute ATSC3p numeric
@attribute ATSC3s numeric
@attribute ATSC3v numeric
@attribute ATSC4e numeric
@attribute ATSC4i numeric
@attribute ATSC4m numeric
@attribute ATSC4p numeric
@attribute ATSC4s numeric
@attribute ATSC4v numeric
@attribute ATSC5e numeric
@attribute ATSC5i numeric
@attribute ATSC5m numeric
@attribute ATSC5p numeric
@attribute ATSC5s numeric
@attribute ATSC5v numeric
@attribute ATSC6e numeric
@attribute ATSC6i numeric
@attribute ATSC6m numeric
@attribute ATSC6p numeric
@attribute ATSC6s numeric
@attribute ATSC6v numeric
@attribute ATSC7e numeric
@attribute ATSC7i numeric
@attribute ATSC7m numeric
@attribute ATSC7p numeric
@attribute ATSC7s numeric
@attribute ATSC7v numeric
@attribute ATSC8e numeric
@attribute ATSC8i numeric
@attribute ATSC8m numeric
@attribute ATSC8p numeric
@attribute ATSC8s numeric
@attribute ATSC8v numeric
@attribute BAC numeric
@attribute BBI numeric
@attribute BIC0 numeric
@attribute BIC1 numeric
@attribute BIC2 numeric
@attribute BIC3 numeric
@attribute BIC4 numeric
@attribute BIC5 numeric
@attribute BID numeric
@attribute BLI numeric
@attribute BLTA96 numeric
@attribute BLTD48 numeric
@attribute BLTF96 numeric
@attribute Br.094 numeric
@attribute C. numeric
@attribute C.001 numeric
@attribute C.002 numeric
@attribute C.003 numeric
@attribute C.006 numeric
@attribute C.013 numeric
@attribute C.016 numeric
@attribute C.020 numeric
@attribute C.024 numeric
@attribute C.025 numeric
@attribute C.026 numeric
@attribute C.029 numeric
@attribute C.032 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute CATS2D_00_DD numeric
@attribute CATS2D_00_DP numeric
@attribute CATS2D_00_PP numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_AP numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_02_PL numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_03_PL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_DD numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_04_DP numeric
@attribute CATS2D_04_LL numeric
@attribute CATS2D_04_PL numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_DD numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_DP numeric
@attribute CATS2D_05_LL numeric
@attribute CATS2D_06_AL numeric
@attribute CATS2D_06_DL numeric
@attribute CATS2D_06_LL numeric
@attribute CATS2D_06_PL numeric
@attribute CATS2D_07_AL numeric
@attribute CATS2D_07_AP numeric
@attribute CATS2D_07_DA numeric
@attribute CATS2D_07_DL numeric
@attribute pXC50 numeric

@data
{1 1.637,2 7.316,3 3.574,4 12.775,5 71.62,6 8.443,7 0.81,8 3.548,9 3.646,10 3.205,11 3.104,12 4.831,13 3.121,14 3.956,15 4.075,16 3.562,17 3.46,18 5.329,19 3.451,20 4.186,21 4.366,22 3.537,23 3.544,24 5.334,25 3.514,26 4.168,27 4.354,28 3.455,29 3.452,30 5.483,31 3.392,32 4.119,33 4.331,34 3.202,35 3.347,36 5.23,37 3.278,38 3.969,39 4.197,40 3.177,41 3.219,42 5.082,43 3.162,44 3.829,45 4.007,46 3.117,47 3.043,48 5.151,49 3.035,50 3.697,51 3.889,52 2.8,53 2.712,54 5.081,55 2.705,56 0.095,57 0.444,58 4.883,59 2.404,60 12.333,61 2.543,62 0.221,63 0.685,64 7.445,65 3.797,66 19.423,67 4.556,68 0.206,69 0.823,70 11.72,71 4.707,72 23.839,73 5.719,74 0.368,75 0.772,76 12.094,77 5.017,78 39.416,79 6.569,80 0.291,81 0.721,82 12.72,83 4.549,84 35.479,85 5.515,86 0.161,87 0.614,88 11.283,89 4.329,90 19.569,91 5.803,92 0.178,93 0.52,94 8.888,95 3.359,96 21.951,97 3.859,98 0.208,99 0.418,100 8.618,101 2.92,102 26.798,103 3.207,104 5,105 29,106 0.306,107 0.569,108 0.697,109 0.835,110 0.894,111 0.919,112 3.011,113 0.82,114 -4.68,115 -4.59,116 -4.32,118 46.7,126 8,127 2,128 1,129 2,130 1,136 9,137 1,138 2,140 4,142 4,143 11,146 3,147 9,150 2,151 2,152 3,153 4,155 7,157 3,159 1,161 5,162 5,163 4,164 3,166 4,169 6,170 4.083}
{0 CHEMBL124937,1 1.637,2 8,3 1.964,4 3.855,5 71.849,6 8.443,7 0.524,8 3.539,9 3.651,10 3.204,11 3.11,12 4.773,13 3.122,14 3.992,15 4.115,16 3.567,17 3.484,18 5.322,19 3.468,20 4.255,21 4.435,22 3.52,23 3.566,24 5.451,25 3.528,26 4.186,27 4.398,28 3.382,29 3.415,30 5.53,31 3.337,32 4.006,33 4.221,34 3.095,35 3.231,36 5.118,37 3.158,38 3.857,39 4.075,40 3.085,41 3.1,42 5.036,43 3.052,44 3.762,45 3.949,46 2.99,47 2.958,48 5.076,49 2.942,50 3.566,51 3.758,52 2.792,53 2.751,54 4.875,55 2.731,56 0.07,57 0.459,58 4.678,59 2.295,60 5.947,61 2.579,62 0.224,63 0.706,64 7.812,65 3.988,66 14.002,67 4.821,68 0.281,69 0.855,70 13.022,71 5.032,72 37.264,73 5.848,74 0.382,75 0.762,76 13.496,77 5.387,78 50.759,79 7.314,80 0.239,81 0.636,82 11.493,83 4.225,84 34.252,85 5.263,86 0.142,87 0.551,88 9.774,89 3.748,90 14.857,91 4.936,92 0.21,93 0.482,94 8.742,95 3.08,96 31.505,97 3.467,98 0.149,99 0.392,100 7.178,101 2.601,102 20.72,103 3.062,104 5,105 29,106 0.306,107 0.562,108 0.712,109 0.852,110 0.881,111 0.906,112 3.01,113 0.829,114 -3.46,115 -3.44,116 -3.28,118 46.7,124 1,125 1,126 7,127 2,128 1,131 1,132 1,136 9,138 1,140 3,141 2,142 5,143 12,146 2,147 10,149 1,150 1,151 3,152 1,153 4,155 6,159 4,161 3,162 4,163 5,164 2,166 4,169 4,170 5.167}
{0 CHEMBL158113,1 1.64,2 7.375,3 2.631,4 6.92,5 68.355,6 8.693,7 0.706,8 3.408,9 3.542,10 3.095,11 2.964,12 4.603,13 2.95,14 3.843,15 4.012,16 3.441,17 3.284,18 5.089,19 3.24,20 4.026,21 4.244,22 3.338,23 3.331,24 5.064,25 3.242,26 3.966,27 4.206,28 3.3,29 3.162,30 5.078,31 3.051,32 3.857,33 4.114,34 2.916,35 3.055,36 4.815,37 2.919,38 3.677,39 3.923,40 2.869,41 2.941,42 4.712,43 2.834,44 3.499,45 3.722,46 2.94,47 2.85,48 4.62,49 2.757,50 3.374,51 3.584,52 2.735,53 2.654,54 4.585,55 2.53,56 0.05,57 0.423,58 4.421,59 1.964,60 7.057,61 2.532,62 0.18,63 0.614,64 8.355,65 3.366,66 17.224,67 4.478,68 0.159,69 0.662,70 12.621,71 4.139,72 18.024,73 5.568,74 0.265,75 0.573,76 13.177,77 3.985,78 25.24,79 5.622,80 0.19,81 0.494,82 14.508,83 3.864,84 22.256,85 5.238,86 0.158,87 0.429,88 11.335,89 3.075,90 18.973,91 4.149,92 0.073,93 0.37,94 7.598,95 2.702,96 10.408,97 3.679,98 0.113,99 0.296,100 8.724,101 2.22,102 15.164,103 2.819,104 5,105 22,106 0.322,107 0.645,108 0.743,109 0.827,110 0.847,111 0.847,112 2.851,113 0.917,114 -4.01,115 -3.96,116 -3.75,118 40.7,122 1,126 6,127 1,129 2,130 1,133 1,134 1,135 1,136 6,137 1,138 3,139 2,140 3,142 2,143 7,146 2,147 3,150 2,151 1,152 1,153 5,154 1,155 1,156 2,157 2,159 1,161 2,162 3,163 1,164 3,165 1,166 3,169 2,170 4.77}
{0 CHEMBL161515,1 1.865,2 7.412,3 3.086,4 9.524,5 73.898,6 12.709,7 0.667,8 3.428,9 3.527,10 3.439,11 3.042,12 4.707,13 2.995,14 3.838,15 3.973,16 3.893,17 3.414,18 5.202,19 3.309,20 4.039,21 4.219,22 4.327,23 3.469,24 5.229,25 3.355,26 4.002,27 4.208,28 3.801,29 3.377,30 5.313,31 3.16,32 3.882,33 4.098,34 3.758,35 3.219,36 5.004,37 3.029,38 3.698,39 3.903,40 3.631,41 3.16,42 4.861,43 2.963,44 3.521,45 3.691,46 3.657,47 3.123,48 4.807,49 2.904,50 3.411,51 3.555,52 3.199,53 2.788,54 4.832,55 2.603,56 0.105,57 0.405,58 1.69,59 2.304,60 13.456,61 2.135,62 0.245,63 0.623,64 3.368,65 3.814,66 21.742,67 4.019,68 0.173,69 0.742,70 13.135,71 5.616,72 20.067,73 5.014,74 0.39,75 0.658,76 29.064,77 6.857,78 42.048,79 6.274,80 0.265,81 0.567,82 31.731,83 6.654,84 34.491,85 4.935,86 0.233,87 0.478,88 19.077,89 4.984,90 30.913,91 4.003,92 0.107,93 0.419,94 25.195,95 5.143,96 10.324,97 3.996,98 0.179,99 0.338,100 21.054,101 4.2,102 21.233,103 2.541,104 10,105 24,106 0.367,107 0.707,108 0.772,109 0.842,110 0.862,111 0.862,112 2.907,113 0.996,114 -4.57,115 -4.49,116 -4.23,118 40.7,122 1,126 5,127 1,128 1,129 2,130 1,136 6,137 1,140 4,142 1,143 6,145 2,146 4,147 3,150 1,151 2,152 3,153 2,157 2,159 2,161 1,162 3,163 2,164 2,166 3,169 4,170 5.046}
{0 CHEMBL161517,1 1.865,2 7.412,3 3.256,4 10.603,5 69.113,6 10.968,7 0.667,8 3.433,9 3.531,10 3.304,11 2.978,12 4.716,13 2.98,14 3.845,15 3.977,16 3.719,17 3.324,18 5.213,19 3.288,20 4.052,21 4.228,22 4.04,23 3.369,24 5.277,25 3.324,26 4.013,27 4.216,28 3.591,29 3.245,30 5.329,31 3.129,32 3.895,33 4.107,34 3.499,35 3.095,36 5.044,37 2.997,38 3.71,39 3.911,40 3.388,41 3.019,42 4.885,43 2.929,44 3.539,45 3.704,46 3.409,47 2.95,48 4.838,49 2.863,50 3.426,51 3.566,52 2.992,53 2.636,54 4.852,55 2.57,56 0.126,57 0.398,58 2.178,59 2.192,60 14.015,61 2.17,62 0.261,63 0.597,64 3.915,65 3.51,66 21.916,67 3.988,68 0.3,69 0.668,70 13.6,71 4.462,72 24.765,73 5.071,74 0.434,75 0.597,76 19.069,77 5.064,78 43.703,79 5.889,80 0.362,81 0.511,82 21.639,83 4.546,84 39.183,85 4.647,86 0.277,87 0.432,88 13.701,89 3.665,90 32.399,91 3.766,92 0.158,93 0.368,94 15.267,95 3.518,96 11.538,97 3.615,98 0.226,99 0.297,100 12.887,101 2.779,102 22.341,103 2.282,104 10,105 24,106 0.367,107 0.707,108 0.772,109 0.842,110 0.862,111 0.862,112 2.907,113 0.949,114 -4.44,115 -4.37,116 -4.12,117 1,118 40.7,122 1,126 5,127 1,128 1,129 2,130 1,136 6,137 1,140 4,142 1,143 6,145 2,146 4,147 3,150 1,151 2,152 3,153 2,157 2,159 2,161 1,162 3,163 2,164 2,166 3,169 4,170 5.046}
{0 CHEMBL291461,1 1.919,2 6.625,3 3.414,4 11.657,5 62.793,6 11.755,7 0.706,8 3.335,9 3.425,10 3.26,11 2.884,12 4.667,13 2.899,14 3.713,15 3.822,16 3.69,17 3.219,18 5.186,19 3.2,20 3.915,21 4.084,22 3.636,23 3.264,24 5.135,25 3.207,26 3.818,27 4.001,28 3.586,29 3.073,30 5.265,31 3.006,32 3.683,33 3.86,34 3.169,35 2.961,36 4.914,37 2.89,38 3.527,39 3.712,40 3.409,41 2.866,42 4.823,43 2.816,44 3.427,45 3.567,46 3.256,47 2.694,48 4.82,49 2.626,50 3.134,51 3.318,52 3.44,53 2.173,54 4.634,55 2.141,56 0.144,57 0.359,58 1.059,59 1.868,60 14.621,61 1.575,62 0.24,63 0.531,64 0.809,65 2.904,66 18.261,67 3.036,68 0.304,69 0.596,70 14.112,71 4.053,72 25.272,73 3.66,74 0.4,75 0.498,76 12.719,77 3.903,78 39.128,79 4.487,80 0.33,81 0.431,82 14.794,83 3.365,84 35.302,85 2.758,86 0.187,87 0.369,88 7.191,89 2.961,90 14.779,91 3.37,92 0.253,93 0.298,94 8.078,95 2.766,96 27.594,97 2.084,98 0.25,99 0.191,100 10.012,101 2.253,102 23.509,103 1.849,104 10,105 23,106 0.387,107 0.68,108 0.811,109 0.925,110 0.925,111 0.925,112 2.852,113 0.922,114 -4.16,115 -4.1,116 -3.88,117 1,118 41.7,126 5,128 2,129 2,130 1,136 2,137 1,138 2,140 4,142 4,143 5,146 1,147 2,150 2,151 2,152 3,153 3,155 3,157 1,161 1,162 4,163 4,164 2,166 1,169 2,170 4.987}
{0 CHEMBL293964,1 1.919,2 7.25,3 3.414,4 11.657,5 62.793,6 11.755,7 0.706,8 3.335,9 3.425,10 3.26,11 2.884,12 4.667,13 2.899,14 3.713,15 3.822,16 3.69,17 3.219,18 5.185,19 3.2,20 3.915,21 4.084,22 3.636,23 3.264,24 5.142,25 3.207,26 3.817,27 4.001,28 3.367,29 3.057,30 5.25,31 2.98,32 3.673,33 3.867,34 3.169,35 2.878,36 4.905,37 2.845,38 3.526,39 3.713,40 3.141,41 2.847,42 4.787,43 2.786,44 3.421,45 3.571,46 3.277,47 2.622,48 4.857,49 2.588,50 3.125,51 3.321,52 2.981,53 2.296,54 4.381,55 2.15,56 0.144,57 0.359,58 1.059,59 1.868,60 14.621,61 1.575,62 0.24,63 0.531,64 0.809,65 2.904,66 18.149,67 3.036,68 0.304,69 0.596,70 14.112,71 4.053,72 25.721,73 3.66,74 0.399,75 0.498,76 16.097,77 4.062,78 38.06,79 4.538,80 0.326,81 0.432,82 7.038,83 2.803,84 36.258,85 2.613,86 0.186,87 0.37,88 10.57,89 3.119,90 14.313,91 3.422,92 0.253,93 0.299,94 4.598,95 2.432,96 25.612,97 1.997,98 0.227,99 0.191,100 10.215,101 2.4,102 28.382,103 1.973,104 10,105 23,106 0.387,107 0.68,108 0.777,109 0.858,110 0.858,111 0.858,112 2.852,113 0.922,114 -4.16,115 -4.1,116 -3.88,117 1,118 41.7,126 5,128 2,129 2,130 1,136 2,137 1,138 2,140 4,142 4,143 4,146 2,147 4,150 2,151 2,152 3,153 1,155 2,157 2,159 1,161 2,162 2,163 4,166 3,169 4,170 4.5}
{0 CHEMBL294156,1 2.03,2 8.158,3 3.608,4 13.018,5 61.143,6 10.045,7 0.6,8 3.474,9 3.565,10 3.225,11 2.896,12 4.897,13 2.986,14 3.938,15 4.05,16 3.713,17 3.211,18 6.003,19 3.302,20 4.064,21 4.226,22 3.56,23 3.259,24 5.553,25 3.327,26 4.126,27 4.317,28 3.487,29 3.119,30 5.796,31 3.185,32 3.947,33 4.152,34 3.123,35 2.945,36 5.39,37 2.993,38 3.656,39 3.847,40 3.115,41 2.823,42 5.17,43 2.852,44 3.656,45 3.822,46 2.965,47 2.632,48 5.221,49 2.724,50 3.456,51 3.642,52 2.902,53 2.276,54 5.265,55 2.429,56 0.342,57 0.629,58 2.703,59 2.203,60 54.398,61 1.716,62 0.855,63 1.208,64 5.138,65 3.573,66 138.485,67 3.13,68 0.655,69 0.95,70 7.138,71 3.729,72 78.519,73 3.559,74 0.998,75 0.903,76 11.481,77 4.438,78 142.214,79 4.478,80 0.88,81 0.666,82 10.9,83 3.325,84 134.072,85 2.916,86 0.465,87 0.486,88 6.632,89 2.573,90 51.918,91 3.271,92 0.633,93 0.485,94 6.844,95 2.55,96 97.306,97 2.115,98 0.516,99 0.473,100 6.242,101 1.796,102 67.193,103 1.763,104 27,105 29,106 0.399,107 0.687,108 0.772,109 0.842,110 0.842,111 0.842,112 3.009,113 0.759,114 -4.44,115 -4.37,116 -4.12,118 40.7,123 1,126 5,127 1,128 1,129 2,130 1,136 4,137 1,138 2,140 4,142 4,143 4,146 2,147 2,150 2,151 2,152 3,153 2,155 2,157 2,161 2,162 3,163 4,164 1,166 2,169 4,170 4.947}
{0 CHEMBL299529,1 1.644,2 7.941,3 3.608,4 13.019,5 64.812,6 7.709,7 0.667,8 3.515,9 3.63,10 3.083,11 2.998,12 4.756,13 3.005,14 3.947,15 4.109,16 3.413,17 3.325,18 5.262,19 3.299,20 4.149,21 4.362,22 3.343,23 3.39,24 5.25,25 3.341,26 4.125,27 4.341,28 3.236,29 3.3,30 5.403,31 3.207,32 4.069,33 4.323,34 2.949,35 3.161,36 5.103,37 3.059,38 3.81,39 4.054,40 2.926,41 2.962,42 4.925,43 2.902,44 3.666,45 3.864,46 2.76,47 2.755,48 4.946,49 2.729,50 3.526,51 3.77,52 2.373,53 2.536,54 4.63,55 2.452,56 0.085,57 0.445,58 5.964,59 2.448,60 12.065,61 3.09,62 0.237,63 0.661,64 9.93,65 3.969,66 24.545,67 5.418,68 0.206,69 0.747,70 13.417,71 4.389,72 24.292,73 6.264,74 0.369,75 0.676,76 13.492,77 4.85,78 42.361,79 6.948,80 0.277,81 0.601,82 13.904,83 4.239,84 37.484,85 6.097,86 0.139,87 0.483,88 10.21,89 3.311,90 17.235,91 4.834,92 0.194,93 0.397,94 8.71,95 2.496,96 25.696,97 3.296,98 0.187,99 0.323,100 8.141,101 2.26,102 26.47,103 3.169,104 11,105 24,106 0.316,107 0.681,108 0.786,109 0.848,110 0.848,111 0.848,112 2.907,113 0.884,114 -4.3,115 -4.24,116 -4,118 40,119 1,120 1,126 5,127 1,128 1,129 2,130 1,136 6,137 1,138 2,140 4,142 4,143 7,146 2,147 6,150 2,151 2,152 3,153 2,155 4,157 2,159 1,161 2,162 3,163 5,164 1,166 3,169 4,170 4.182}
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{0 CHEMBL51750,1 1.644,2 7.294,3 3.608,4 13.019,5 64.812,6 7.709,7 0.667,8 3.515,9 3.63,10 3.083,11 2.998,12 4.756,13 3.005,14 3.947,15 4.109,16 3.413,17 3.325,18 5.262,19 3.299,20 4.149,21 4.362,22 3.343,23 3.39,24 5.246,25 3.341,26 4.125,27 4.341,28 3.274,29 3.306,30 5.399,31 3.221,32 4.081,33 4.321,34 3.013,35 3.208,36 5.14,37 3.119,38 3.927,39 4.177,40 2.992,41 3.081,42 5.005,43 3.003,44 3.799,45 4.016,46 2.833,47 2.886,48 5.007,49 2.837,50 3.608,51 3.844,52 2.526,53 2.618,54 4.758,55 2.543,56 0.085,57 0.445,58 5.964,59 2.448,60 12.065,61 3.09,62 0.237,63 0.661,64 9.93,65 3.969,66 24.545,67 5.418,68 0.206,69 0.747,70 13.417,71 4.389,72 24.276,73 6.264,74 0.364,75 0.681,76 13.499,77 4.834,78 42.534,79 6.951,80 0.288,81 0.632,82 13.666,83 4.076,84 36.552,85 5.804,86 0.151,87 0.542,88 11.56,89 3.866,90 18.787,91 5.652,92 0.211,93 0.452,94 10.171,95 3.033,96 29.536,97 4.119,98 0.154,99 0.354,100 8.536,101 2.549,102 22.691,103 3.579,104 11,105 24,106 0.316,107 0.681,108 0.812,109 0.899,110 0.899,111 0.899,112 2.907,113 0.884,114 -4.3,115 -4.24,116 -4,118 40,119 1,120 1,126 5,127 1,128 1,129 2,130 1,136 6,137 1,138 2,140 4,142 4,143 7,146 2,147 5,150 2,151 2,152 3,153 3,155 4,157 2,159 1,161 3,162 4,163 4,164 2,166 3,169 4,170 5.538}
{0 CHEMBL52018,1 1.686,2 6.625,3 3.152,4 9.935,5 60.211,6 8.046,7 0.706,8 3.426,9 3.535,10 3.028,11 2.906,12 4.711,13 2.926,14 3.831,15 3.981,16 3.367,17 3.224,18 5.213,19 3.217,20 4.01,21 4.196,22 3.265,23 3.274,24 5.18,25 3.241,26 4.025,27 4.255,28 3.175,29 3.148,30 5.329,31 3.074,32 3.872,33 4.094,34 2.876,35 3.012,36 5.011,37 2.952,38 3.733,39 3.974,40 2.906,41 2.912,42 4.879,43 2.857,44 3.594,45 3.774,46 2.689,47 2.701,48 4.91,49 2.678,50 3.422,51 3.665,52 2.308,53 2.34,54 4.651,55 2.269,56 0.099,57 0.407,58 5.014,59 2.123,60 12.237,61 2.528,62 0.236,63 0.598,64 8.141,65 3.372,66 21.909,67 4.455,68 0.205,69 0.669,70 10.561,71 3.616,72 20.393,73 4.839,74 0.384,75 0.599,76 12.508,77 4.238,78 43.015,79 6.167,80 0.294,81 0.519,82 10.686,83 3.042,84 34.062,85 4.036,86 0.14,87 0.445,88 9.45,89 3.313,90 16.537,91 4.724,92 0.211,93 0.373,94 7.599,95 2.291,96 26.183,97 2.765,98 0.15,99 0.271,100 7.335,101 2.234,102 19.225,103 3.082,104 10,105 23,106 0.331,107 0.687,108 0.801,109 0.9,110 0.9,111 0.9,112 2.852,113 0.837,114 -4.02,115 -3.97,116 -3.76,118 40.7,119 1,126 5,127 1,128 1,129 2,130 1,136 5,137 1,138 2,140 4,142 4,143 6,146 2,147 3,150 2,151 2,152 3,153 3,155 3,157 2,161 2,162 4,163 4,164 2,166 2,169 4,170 4.369}
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{0 CHEMBL53002,1 1.606,2 7.389,3 4.094,4 16.764,5 69.853,6 7.434,7 0.632,8 3.598,9 3.717,10 3.135,11 3.082,12 4.808,13 3.078,14 4.049,15 4.226,16 3.48,17 3.421,18 5.31,19 3.386,20 4.238,21 4.44,22 3.454,23 3.528,24 5.322,25 3.473,26 4.295,27 4.507,28 3.379,29 3.506,30 5.508,31 3.397,32 4.327,33 4.595,34 3.102,35 3.396,36 5.29,37 3.265,38 4.129,39 4.413,40 3.057,41 3.205,42 5.116,43 3.104,44 3.917,45 4.143,46 2.958,47 3.021,48 5.082,49 2.963,50 3.765,51 3.995,52 2.705,53 2.836,54 4.874,55 2.759,56 0.072,57 0.484,58 6.894,59 2.776,60 11.44,61 3.642,62 0.244,63 0.724,64 11.75,65 4.544,66 27.05,67 6.353,68 0.175,69 0.833,70 14.695,71 5.03,72 21.854,73 7.212,74 0.354,75 0.819,76 15.989,77 6.012,78 44.245,79 8.617,80 0.295,81 0.778,82 18.082,83 5.54,84 40.653,85 8.276,86 0.191,87 0.638,88 14.891,89 4.549,90 24.977,91 6.982,92 0.192,93 0.514,94 11.612,95 3.525,96 29.306,97 4.975,98 0.16,99 0.438,100 9.875,101 2.885,102 23.336,103 4.15,104 18,105 26,106 0.302,107 0.675,108 0.825,109 0.882,110 0.882,111 0.882,112 2.96,113 0.903,114 -4.57,115 -4.49,116 -4.23,118 39.4,119 2,120 1,126 4,127 2,128 1,129 2,130 1,136 7,137 1,138 2,140 4,142 4,143 9,146 2,147 8,150 2,151 2,152 3,153 3,155 5,157 2,159 2,161 3,162 4,163 4,164 2,166 4,169 4,170 5.854}
{0 CHEMBL53413,1 1.865,2 7.294,3 3.9,4 15.213,5 67.834,6 10.968,7 0.667,8 3.433,9 3.531,10 3.304,11 2.978,12 4.723,13 2.98,14 3.841,15 3.975,16 3.741,17 3.326,18 5.235,19 3.296,20 4.026,21 4.186,22 3.838,23 3.433,24 5.235,25 3.364,26 4.048,27 4.239,28 3.504,29 3.304,30 5.381,31 3.178,32 3.878,33 4.09,34 3.235,35 3.052,36 5.034,37 2.992,38 3.744,39 3.968,40 3.235,41 3.008,42 4.902,43 2.929,44 3.607,45 3.766,46 3.365,47 2.839,48 4.963,49 2.795,50 3.443,51 3.652,52 3.167,53 2.61,54 4.675,55 2.484,56 0.126,57 0.398,58 2.178,59 2.192,60 12.965,61 2.17,62 0.254,63 0.594,64 4.82,65 3.604,66 21.752,67 4.183,68 0.261,69 0.675,70 10.767,71 4.506,72 22.075,73 4.559,74 0.44,75 0.613,76 32.32,77 5.907,78 42.53,79 6.632,80 0.345,81 0.533,82 9.58,83 3.38,84 35.406,85 3.7,86 0.192,87 0.452,88 14.858,89 4.035,90 17.42,91 4.932,92 0.256,93 0.383,94 6.089,95 2.715,96 26.764,97 2.509,98 0.195,99 0.285,100 12.381,101 3.211,102 22.137,103 3.346,104 17,105 25,106 0.367,107 0.74,108 0.827,109 0.9,110 0.9,111 0.9,112 2.907,113 0.94,114 -4.44,115 -4.37,116 -4.12,117 1,118 40.7,119 1,126 4,127 1,128 2,129 2,130 1,136 3,137 1,138 2,140 4,142 4,143 5,146 2,147 6,150 2,151 2,152 3,153 2,155 3,157 2,159 1,161 2,162 3,163 4,164 1,166 3,169 4,170 6.036}
{0 CHEMBL54371,1 1.606,2 7.944,3 4.094,4 16.764,5 69.853,6 7.434,7 0.632,8 3.598,9 3.717,10 3.135,11 3.082,12 4.808,13 3.078,14 4.049,15 4.226,16 3.48,17 3.421,18 5.31,19 3.386,20 4.238,21 4.44,22 3.454,23 3.528,24 5.321,25 3.473,26 4.295,27 4.507,28 3.379,29 3.506,30 5.513,31 3.397,32 4.327,33 4.595,34 3.057,35 3.391,36 5.288,37 3.251,38 4.117,39 4.415,40 3.044,41 3.164,42 5.083,43 3.06,44 3.815,45 4.013,46 2.905,47 2.947,48 5.043,49 2.911,50 3.75,51 3.993,52 2.692,53 2.791,54 4.866,55 2.709,56 0.072,57 0.484,58 6.894,59 2.776,60 11.44,61 3.642,62 0.244,63 0.724,64 11.75,65 4.544,66 27.05,67 6.353,68 0.175,69 0.833,70 14.695,71 5.03,72 21.86,73 7.212,74 0.354,75 0.819,76 15.989,77 6.012,78 44.192,79 8.617,80 0.3,81 0.773,82 18.084,83 5.559,84 40.802,85 8.278,86 0.173,87 0.612,88 15.01,89 4.68,90 25.469,91 7.221,92 0.2,93 0.481,94 10.164,95 2.842,96 27.305,97 3.926,98 0.138,99 0.416,100 9.912,101 3.037,102 21.239,103 4.393,104 18,105 26,106 0.302,107 0.675,108 0.825,109 0.882,110 0.882,111 0.882,112 2.96,113 0.903,114 -4.57,115 -4.49,116 -4.23,118 39.4,119 2,120 1,126 4,127 2,128 1,129 2,130 1,136 7,137 1,138 2,140 4,142 4,143 9,146 2,147 8,150 2,151 2,152 3,153 3,155 6,157 2,159 1,161 2,162 4,163 5,164 2,166 3,169 4,170 4.721}
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{0 CHEMBL56014,1 1.865,2 7.294,3 3.73,4 13.914,5 72.619,6 12.709,7 0.667,8 3.428,9 3.527,10 3.439,11 3.042,12 4.714,13 2.995,14 3.834,15 3.971,16 3.911,17 3.416,18 5.223,19 3.318,20 4.014,21 4.178,22 4.069,23 3.567,24 5.211,25 3.396,26 4.032,27 4.227,28 3.895,29 3.45,30 5.367,31 3.217,32 3.861,33 4.08,34 3.392,35 3.179,36 4.987,37 3.006,38 3.613,39 3.804,40 3.689,41 3.057,42 4.865,43 2.932,44 3.581,45 3.751,46 3.594,47 3.02,48 4.888,49 2.82,50 3.354,51 3.55,52 3.884,53 2.648,54 4.68,55 2.502,56 0.105,57 0.405,58 1.69,59 2.304,60 12.566,61 2.135,62 0.237,63 0.619,64 5.004,65 3.944,66 21.669,67 4.238,68 0.209,69 0.731,70 14.189,71 5.789,72 21.002,73 4.766,74 0.363,75 0.693,76 47.864,77 8.458,78 38.682,79 7.106,80 0.283,81 0.552,82 29.283,83 5.943,84 36.529,85 4.757,86 0.137,87 0.456,88 8.368,89 3.578,90 11.626,91 3.476,92 0.197,93 0.405,94 16.102,95 4.578,96 26.299,97 3.397,98 0.155,99 0.324,100 11.49,101 3.778,102 20.284,103 2.205,104 17,105 25,106 0.367,107 0.74,108 0.827,109 0.9,110 0.9,111 0.9,112 2.907,113 0.987,114 -4.57,115 -4.49,116 -4.23,118 40.7,119 1,126 4,127 1,128 2,129 2,130 1,136 3,137 1,138 2,140 4,142 4,143 6,146 1,147 5,150 2,151 2,152 3,153 3,155 3,157 1,159 1,161 1,162 4,163 4,164 2,166 2,169 2,170 6.42}
{0 CHEMBL57397,1 1.686,2 7.25,3 3.152,4 9.935,5 60.211,6 8.046,7 0.706,8 3.426,9 3.535,10 3.028,11 2.906,12 4.711,13 2.926,14 3.831,15 3.981,16 3.367,17 3.224,18 5.213,19 3.217,20 4.01,21 4.196,22 3.265,23 3.274,24 5.185,25 3.241,26 4.025,27 4.256,28 3.132,29 3.141,30 5.327,31 3.057,32 3.857,33 4.096,34 2.861,35 2.962,36 4.971,37 2.901,38 3.609,39 3.819,40 2.85,41 2.83,42 4.832,43 2.8,44 3.575,45 3.772,46 2.675,47 2.65,48 4.89,49 2.624,50 3.345,51 3.579,52 2.137,53 2.307,54 4.518,55 2.233,56 0.099,57 0.407,58 5.014,59 2.123,60 12.237,61 2.528,62 0.236,63 0.598,64 8.141,65 3.372,66 21.879,67 4.455,68 0.205,69 0.669,70 10.561,71 3.616,72 20.627,73 4.839,74 0.388,75 0.594,76 12.485,77 4.25,78 41.847,79 6.155,80 0.281,81 0.493,82 11.1,83 3.208,84 36.747,85 4.406,86 0.137,87 0.412,88 7.66,89 2.587,90 12.308,91 3.525,92 0.194,93 0.351,94 7.863,95 2.471,96 25.09,97 3.12,98 0.198,99 0.261,100 6.745,101 1.764,102 26.332,103 2.313,104 10,105 23,106 0.331,107 0.687,108 0.772,109 0.842,110 0.842,111 0.842,112 2.852,113 0.837,114 -4.02,115 -3.97,116 -3.76,118 40.7,119 1,126 5,127 1,128 1,129 2,130 1,136 5,137 1,138 2,140 4,142 4,143 6,146 2,147 4,150 2,151 2,152 3,153 2,155 2,157 2,159 1,161 2,162 3,163 4,164 1,166 3,169 4,170 4.757}
{0 CHEMBL86482,1 1.686,2 7.375,3 2.508,4 6.29,5 61.49,6 8.046,7 0.706,8 3.426,9 3.535,10 3.028,11 2.906,12 4.703,13 2.926,14 3.835,15 3.983,16 3.336,17 3.221,18 5.208,19 3.208,20 4.033,21 4.239,22 3.223,23 3.254,24 5.148,25 3.207,26 3.997,27 4.227,28 3.092,29 3.088,30 5.3,31 3.008,32 3.876,33 4.119,34 2.812,35 2.95,36 4.941,37 2.875,38 3.693,39 3.921,40 2.767,41 2.848,42 4.832,43 2.796,44 3.513,45 3.721,46 2.773,47 2.732,48 4.762,49 2.702,50 3.404,51 3.582,52 2.506,53 2.448,54 4.799,55 2.442,56 0.099,57 0.407,58 5.014,59 2.123,60 12.927,61 2.528,62 0.244,63 0.6,64 8.066,65 3.315,66 21.247,67 4.334,68 0.208,69 0.66,70 11.437,71 3.901,72 23.859,73 5.374,74 0.396,75 0.579,76 12.078,77 3.903,78 42.883,79 5.68,80 0.284,81 0.496,82 11.377,83 3.287,84 37.74,85 4.556,86 0.23,87 0.424,88 9.184,89 2.77,90 30.313,91 3.731,92 0.11,93 0.364,94 7.022,95 2.522,96 11.509,97 3.431,98 0.181,99 0.288,100 6.465,101 1.924,102 22.599,103 2.279,104 5,105 22,106 0.331,107 0.651,108 0.743,109 0.842,110 0.862,111 0.862,112 2.851,113 0.845,114 -3.75,115 -3.71,116 -3.53,118 40.7,122 1,126 6,127 1,129 2,130 1,136 6,137 1,138 2,140 4,142 3,143 6,146 2,147 3,150 1,151 2,152 3,153 3,155 1,157 2,159 1,161 2,162 3,163 2,164 2,166 3,169 4,170 5.125}