@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3194

@attribute molecule_id {CHEMBL1213030,CHEMBL1213031,CHEMBL1213659,CHEMBL1213660,CHEMBL1624,CHEMBL227491,CHEMBL23588,CHEMBL238590,CHEMBL240165,CHEMBL240804,CHEMBL240805,CHEMBL240806,CHEMBL240807,CHEMBL240808,CHEMBL241025,CHEMBL241453,CHEMBL241454,CHEMBL241573,CHEMBL241575,CHEMBL285527,CHEMBL326294,CHEMBL378695,CHEMBL392872,CHEMBL392873,CHEMBL394034,CHEMBL438498,CHEMBL442167,CHEMBL559,CHEMBL55960,CHEMBL570013,CHEMBL570031,CHEMBL570239,CHEMBL570287,CHEMBL570847,CHEMBL570930,CHEMBL571374,CHEMBL571380,CHEMBL571589,CHEMBL571597,CHEMBL571813,CHEMBL572223,CHEMBL572224,CHEMBL576111,CHEMBL576310,CHEMBL576687,CHEMBL577756,CHEMBL589370,CHEMBL60569,CHEMBL81721,CHEMBL849}
@attribute X4A numeric
@attribute X5A numeric
@attribute P_VSA_MR_7 numeric
@attribute SpDiam_AEA.bo. numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpDiam_EA.bo. numeric
@attribute SpMax_EA.bo. numeric
@attribute Eig01_AEA.bo. numeric
@attribute Eig01_EA numeric
@attribute SM09_AEA.bo. numeric
@attribute SpDiam_EA numeric
@attribute SpMax_AEA.bo. numeric
@attribute SpMax_EA numeric
@attribute GGI3 numeric
@attribute SpMAD_EA numeric
@attribute Eig01_AEA.ed. numeric
@attribute Eig01_EA.ed. numeric
@attribute N. numeric
@attribute SM07_EA.ed. numeric
@attribute SM08_EA.ed. numeric
@attribute SM09_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SM10_EA.ed. numeric
@attribute SM11_EA.ed. numeric
@attribute SM12_EA.ed. numeric
@attribute SM13_AEA.ed. numeric
@attribute SM13_EA.ed. numeric
@attribute SM14_AEA.ed. numeric
@attribute SM14_EA.ed. numeric
@attribute SM15_AEA.ed. numeric
@attribute SM15_EA numeric
@attribute SM15_EA.ed. numeric
@attribute SpMax_AEA.ed. numeric
@attribute SpMax_EA.ed. numeric
@attribute SpDiam_EA.ed. numeric
@attribute SM05_EA.ed. numeric
@attribute SM10_EA numeric
@attribute SM11_EA numeric
@attribute SM12_EA numeric
@attribute MATS3i numeric
@attribute SpDiam_AEA.ri. numeric
@attribute P_VSA_p_3 numeric
@attribute P_VSA_v_3 numeric
@attribute Chi1_EA.dm. numeric
@attribute Eta_beta_A numeric
@attribute SpMAD_EA.ed. numeric
@attribute GATS1m numeric
@attribute X3A numeric
@attribute nN numeric
@attribute P_VSA_m_4 numeric
@attribute SM13_EA numeric
@attribute SM14_EA numeric
@attribute SM11_AEA.ed. numeric
@attribute SM12_AEA.ed. numeric
@attribute SM06_EA.ed. numeric
@attribute SM09_EA numeric
@attribute PW5 numeric
@attribute SpMAD_AEA.ri. numeric
@attribute SpMAD_EA.ri. numeric
@attribute NNRS numeric
@attribute Rbrid numeric
@attribute RCI numeric
@attribute RFD numeric
@attribute SpMax1_Bh.i. numeric
@attribute X1A numeric
@attribute Eig01_EA.ri. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMax_EA.ri. numeric
@attribute SM10_AEA.ed. numeric
@attribute SpMax1_Bh.e. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_EA.ri. numeric
@attribute PDI numeric
@attribute SdsN numeric
@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 pXC50 numeric

@data
{1 0.124,2 0.08,3 24.623,4 5.239,5 4.102,6 4.102,7 7.102,8 4.102,9 4.404,10 3.005,11 3.005,12 5.005,13 4.404,14 3.005,15 2.125,16 1.487,17 6.426,18 9.845,19 2.1,20 16.716,21 19.11,22 21.229,23 9.845,24 23.547,25 25.737,26 28.023,27 25.086,28 30.249,29 26.912,30 32.521,31 28.741,32 17.326,33 34.765,34 6.426,35 9.845,36 16.68,37 12.171,38 11.983,39 12.997,40 14.108,41 -0.254,42 5.032,43 162.485,44 162.485,45 11.493,46 1.457,47 4.221,48 0.704,49 0.191,50 1,52 15.16,53 16.255,54 21.448,55 23.265,56 14.75,57 10.836,58 0.09,59 1.487,60 1.46,61 1,63 1,65 4.048,66 0.447,67 2.937,68 4.937,69 2.937,70 19.637,71 4.03,72 14.839,73 15.912,74 16.952,75 0.946,77 1.494,78 11.966,79 5.848,80 34.194,81 111.919,82 8.113,83 0.581,84 3.966,85 4.051,86 3.59,87 3.556,88 5.244,89 3.545,90 4.419,91 4.537,92 3.936,93 3.911,94 5.786,95 3.889,96 4.651,97 4.788,98 4.028,99 4.024,100 5.929,101 3.993,102 4.794,103 4.965,104 3.94,105 3.957,106 6.13,107 3.921,108 4.647,109 4.828,110 3.807,111 3.886,112 5.923,113 3.828,114 4.611,115 4.813,116 3.755,117 3.839,118 5.99,119 3.774,120 4.481,121 4.666,122 3.718,123 3.833,124 5.647,125 3.769,126 4.502,127 4.672,128 3.688,129 3.799,130 5.752,131 3.732,132 0.158,133 0.593,134 8.026,135 4.445,136 8.939,137 5.071,138 0.306,139 0.912,140 14.197,141 7.258,142 53.149,143 8.627,144 0.238,145 1.148,146 18.668,147 9.012,148 20.382,149 10.623,150 0.771,151 1.252,152 26.419,153 9.907,154 100.44,155 11.19,156 0.417,157 1.113,158 21.846,159 9.018,160 56.617,161 10.839,162 0.591,163 1.065,164 22.668,165 8.821,166 115.6,167 11.002,168 0.261,169 0.981,170 17.806,171 7.788,172 38.194,173 9.723,174 0.243,175 0.984,176 17.536,177 7.891,178 35.971,179 9.552,180 38,181 43,182 5.646}
{0 CHEMBL1213031,1 0.125,2 0.082,3 18.952,4 5.195,5 4.072,6 4.072,7 7.072,8 4.072,9 4.371,10 2.985,11 2.985,12 4.985,13 4.371,14 2.985,15 1.625,16 1.478,17 6.31,18 9.301,20 16.233,21 18.607,22 20.633,23 9.301,24 22.923,25 25.038,26 27.289,27 24.658,28 29.451,29 26.455,30 31.683,31 28.256,32 16.961,33 33.87,34 6.31,35 9.301,36 16.135,37 11.818,38 11.727,39 12.705,40 13.804,41 -0.173,42 5.019,43 168.849,44 168.849,45 8.853,46 1.398,47 4.156,48 0.732,49 0.197,52 14.829,53 15.912,54 21.082,55 22.867,56 14.379,57 10.586,58 0.089,59 1.477,60 1.443,61 1,63 1,65 4.034,66 0.445,67 2.937,68 4.937,69 2.937,70 19.304,71 4.015,72 14.588,73 15.66,74 16.692,75 0.961,77 1.404,78 12.296,79 6.159,80 37.93,81 104.811,82 7.879,83 0.621,84 3.911,85 4,86 3.513,87 3.531,88 5.144,89 3.51,90 4.371,91 4.5,92 3.862,93 3.876,94 5.63,95 3.843,96 4.609,97 4.756,98 3.92,99 3.974,100 5.882,101 3.929,102 4.701,103 4.894,104 3.731,105 3.89,106 5.893,107 3.818,108 4.542,109 4.74,110 3.654,111 3.822,112 5.736,113 3.729,114 4.522,115 4.745,116 3.573,117 3.79,118 5.601,119 3.692,120 4.423,121 4.623,122 3.611,123 3.775,124 5.645,125 3.686,126 4.386,127 4.571,128 3.553,129 3.724,130 5.553,131 3.632,132 0.043,133 0.592,134 8.017,135 4.459,136 10.114,137 5.124,138 0.165,139 0.944,140 14.219,141 7.194,142 23.757,143 8.644,144 0.177,145 1.215,146 19.302,147 9.044,148 31.442,149 10.452,150 0.462,151 1.236,152 24.87,153 9.737,154 79.673,155 11.192,156 0.333,157 1.039,158 20.097,159 8.656,160 47.065,161 10.993,162 0.274,163 1.023,164 20.811,165 8.601,166 50.593,167 11.04,168 0.302,169 0.975,170 17.683,171 7.822,172 62.454,173 10.042,174 0.08,175 0.953,176 15.881,177 7.552,178 17.159,179 9.57,180 26,181 40,182 5.708}
{0 CHEMBL1213659,1 0.127,2 0.082,3 18.952,4 5.192,5 4.072,6 4.072,7 7.072,8 4.072,9 4.371,10 2.985,11 2.985,12 4.985,13 4.371,14 2.985,15 1.563,16 1.473,17 6.31,18 9.301,20 16.207,21 18.584,22 20.617,23 9.301,24 22.908,25 25.027,26 27.28,27 24.629,28 29.443,29 26.43,30 31.677,31 28.235,32 16.922,33 33.865,34 6.31,35 9.301,36 16.135,37 11.773,38 11.673,39 12.651,40 13.757,41 -0.166,42 5,43 268.035,44 268.035,45 3.461,46 1.404,47 4.079,48 0.485,49 0.197,51 32.22,52 14.784,53 15.871,54 21.044,55 22.834,56 14.342,57 10.523,58 0.088,59 1.484,60 1.365,61 1,63 1,65 4.012,66 0.447,67 2.814,68 4.814,69 2.814,70 19.261,71 3.996,72 13.942,73 14.99,74 15.959,75 0.985,77 1.583,78 11.654,79 7.036,80 49.502,81 116.201,82 12.255,83 0.643,84 3.776,85 3.84,86 3.818,87 3.578,88 4.986,89 3.496,90 4.201,91 4.281,92 4.283,93 3.956,94 5.398,95 3.846,96 4.467,97 4.594,98 4.503,99 4.072,100 5.686,101 3.924,102 4.432,103 4.589,104 4.696,105 3.979,106 5.603,107 3.787,108 4.262,109 4.414,110 3.935,111 3.782,112 5.48,113 3.645,114 4.207,115 4.331,116 3.857,117 3.764,118 5.422,119 3.641,120 4.268,121 4.438,122 4.043,123 3.809,124 5.343,125 3.663,126 4.231,127 4.398,128 4.062,129 3.771,130 5.345,131 3.591,132 0.034,133 0.358,134 0.86,135 2.83,136 7.783,137 3.527,138 0.047,139 0.573,140 1.623,141 4.885,142 7.522,143 5.952,144 0.197,145 0.818,146 24.612,147 8.922,148 24.143,149 9.532,150 0.228,151 0.869,152 61.295,153 10.446,154 35.738,155 10.16,156 0.179,157 0.701,158 34.568,159 8.052,160 30.975,161 8.246,162 0.163,163 0.632,164 17.64,165 6.284,166 30.594,167 6.494,168 0.13,169 0.714,170 12.259,171 6.791,172 26.075,173 8.166,174 0.107,175 0.652,176 30.12,177 7.534,178 17.539,179 8.586,180 17,181 38,182 5.699}
{0 CHEMBL1213660,1 0.127,2 0.082,3 18.952,4 5.192,5 4.072,6 4.072,7 7.072,8 4.072,9 4.371,10 2.985,11 2.985,12 4.985,13 4.371,14 2.985,15 1.563,16 1.473,17 6.31,18 9.301,20 16.207,21 18.584,22 20.617,23 9.301,24 22.908,25 25.027,26 27.28,27 24.629,28 29.443,29 26.43,30 31.677,31 28.235,32 16.922,33 33.865,34 6.31,35 9.301,36 16.135,37 11.773,38 11.673,39 12.651,40 13.757,41 -0.221,42 5.071,43 194.038,44 194.038,45 4.563,46 1.404,47 4.079,48 0.767,49 0.197,51 32.22,52 14.784,53 15.871,54 21.044,55 22.834,56 14.342,57 10.523,58 0.088,59 1.474,60 1.438,61 1,63 1,65 4.032,66 0.447,67 2.936,68 4.936,69 2.936,70 19.261,71 4.012,72 14.498,73 15.572,74 16.604,75 0.969,77 1.339,78 11.654,79 6.511,80 42.398,81 111.038,82 7.837,83 0.643,84 3.891,85 3.983,86 3.547,87 3.6,88 5.048,89 3.526,90 4.344,91 4.478,92 3.92,93 3.961,94 5.444,95 3.864,96 4.574,97 4.727,98 3.965,99 4.079,100 5.707,101 3.952,102 4.672,103 4.868,104 3.794,105 3.997,106 5.775,107 3.847,108 4.525,109 4.725,110 3.677,111 3.892,112 5.62,113 3.751,114 4.508,115 4.733,116 3.575,117 3.837,118 5.542,119 3.7,120 4.402,121 4.609,122 3.554,123 3.814,124 5.39,125 3.684,126 4.367,127 4.558,128 3.544,129 3.783,130 5.417,131 3.637,132 0.035,133 0.502,134 8.911,135 4.427,136 8.098,137 5.524,138 0.073,139 0.827,140 16.382,141 7.485,142 8.948,143 9.344,144 0.076,145 1.064,146 22.149,147 9.843,148 20.32,149 11.982,150 0.264,151 1.206,152 28.821,153 11.273,154 51.349,155 12.843,156 0.135,157 1.03,158 22.355,159 9.439,160 33.804,161 11.688,162 0.173,163 1.023,164 22.68,165 9.326,166 40.49,167 11.7,168 0.117,169 0.903,170 18.58,171 8.116,172 23.997,173 10.517,174 0.059,175 0.862,176 16.634,177 7.702,178 18.931,179 10.113,180 17,181 38,182 5.699}
{0 CHEMBL1624,1 0.12,2 0.073,4 5.251,5 4.12,6 4.12,7 7.12,8 4.12,9 4.43,10 3.071,11 3.071,12 5.071,13 4.43,14 3.071,15 2.25,16 1.507,17 6.451,18 9.94,19 2.9,20 16.605,21 19.028,22 21.139,23 9.94,24 23.481,25 25.674,26 27.98,27 25.012,28 30.215,29 26.838,30 32.505,31 28.669,32 17.346,33 34.762,34 6.451,35 9.94,36 16.775,37 12.056,38 11.932,39 12.971,40 14.083,41 -0.051,42 5.052,43 61.66,44 61.66,45 18.079,46 1.188,47 4.43,48 0.509,49 0.194,50 1,52 15.155,53 16.258,54 21.373,55 23.19,56 14.66,57 10.796,58 0.082,59 1.534,60 1.234,61 1,63 1,65 3.983,66 0.447,67 2.74,68 4.74,69 2.74,70 19.563,71 3.975,72 13.593,73 14.611,74 15.552,75 0.971,77 1.911,78 10.042,79 4.561,80 20.802,81 122.758,82 22.196,83 0.48,84 3.667,85 3.727,86 4.206,87 3.542,88 4.946,89 3.377,90 4.104,91 4.18,92 4.778,93 4.004,94 5.463,95 3.772,96 4.415,97 4.519,98 5.182,99 4.195,100 5.801,101 3.918,102 4.4,103 4.547,104 5.897,105 4.338,106 5.621,107 3.872,108 4.2,109 4.344,110 4.772,111 4.091,112 5.425,113 3.72,114 4.17,115 4.278,116 5.062,117 4.143,118 5.44,119 3.745,120 3.995,121 4.086,122 6.376,123 4.406,124 5.392,125 3.733,126 3.652,127 3.735,128 4.252,129 3.389,130 5.114,131 3.076,132 0.139,133 0.399,134 57.832,135 1.542,136 23.744,137 2.249,138 0.234,139 0.629,140 110.663,141 2.267,142 46.98,143 4.697,144 0.405,145 0.969,146 209.546,147 13.928,148 61.361,149 7.981,150 0.495,151 0.986,152 338.395,153 21.782,154 78.149,155 9.836,156 0.271,157 0.825,158 249.379,159 14.163,160 29.99,161 9.537,162 0.304,163 0.799,164 229.76,165 13.299,166 42.179,167 7.76,168 0.201,169 0.713,170 474.498,171 29.617,172 25.529,173 8.885,174 0.296,175 0.453,176 142.135,177 10.957,178 22.716,179 4.65,180 68,181 36,182 4.979}
{0 CHEMBL227491,1 0.115,2 0.077,4 5.334,5 4.115,6 4.115,7 7.115,8 4.115,9 4.525,10 3.183,11 3.183,12 5.183,13 4.525,14 3.183,15 1.326,16 1.485,17 6.726,18 10.951,19 7.4,20 16.761,21 19.24,22 21.548,23 10.951,24 23.971,25 26.332,26 28.736,27 24.903,28 31.117,29 26.785,30 33.514,31 28.672,32 17.395,33 35.902,34 6.726,35 10.951,36 17.863,37 11.95,38 11.715,39 12.799,40 13.97,41 -0.037,42 5.195,43 101.447,44 101.447,45 22.726,46 1.574,47 4.176,48 0.681,49 0.179,50 2,52 15.094,53 16.254,54 21.157,55 23.026,56 14.595,57 10.509,58 0.108,59 1.485,60 1.464,61 0.667,62 1,63 1.133,64 0.133,65 4.051,66 0.439,67 3.124,68 5.124,69 3.124,70 19.296,71 4.022,72 14.847,73 15.989,74 17.112,75 1.038,76 4.385,77 1.476,78 7.059,79 2.508,80 6.288,81 65.426,82 8.232,83 0.632,84 3.419,85 3.52,86 3.084,87 3.074,88 4.617,89 3.06,90 3.868,91 3.988,92 3.425,93 3.425,94 5.087,95 3.396,96 4.077,97 4.267,98 3.397,99 3.421,100 5.283,101 3.373,102 3.923,103 4.13,104 3.174,105 3.235,106 5.069,107 3.182,108 3.77,109 3.944,110 3.113,111 3.104,112 5.087,113 3.083,114 3.696,115 3.852,116 2.945,117 3.064,118 4.968,119 3.012,120 3.627,121 3.835,122 2.606,123 2.929,124 4.707,125 2.805,126 3.385,127 3.664,128 1.889,129 2.539,130 4.192,131 2.318,132 0.013,133 0.363,134 4.186,135 2.147,136 3.648,137 2.554,138 0.058,139 0.574,140 7.04,141 3.495,142 8.794,143 4.297,144 0.157,145 0.726,146 11.193,147 4.521,148 24.3,149 5.689,150 0.09,151 0.622,152 9.938,153 3.836,154 15.75,155 4.813,156 0.102,157 0.503,158 8.369,159 3.265,160 21.316,161 3.71,162 0.116,163 0.455,164 7.421,165 3.056,166 24.096,167 3.306,168 0.077,169 0.425,170 7.543,171 3.237,172 16.279,173 4.065,174 0.061,175 0.329,176 6.993,177 2.886,178 12.571,179 4.01,180 2,181 26,182 4.301}
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