@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1800 @attribute molecule_id 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@attribute GGI5 numeric @attribute SM15_EA.ed. numeric @attribute SM14_EA.ed. numeric @attribute SM12_EA.ed. numeric @attribute SM13_EA.ed. numeric @attribute SM10_EA.ed. numeric @attribute SM11_EA.ed. numeric @attribute SM07_EA.ed. numeric @attribute SM08_EA.ed. numeric @attribute SM09_EA.ed. numeric @attribute SpMAD_AEA.ed. numeric @attribute SM15_EA numeric @attribute SM14_EA numeric @attribute SM15_AEA.ed. numeric @attribute SM14_AEA.ed. numeric @attribute Eta_C_A numeric @attribute SM13_EA numeric @attribute SM06_EA.ed. numeric @attribute SM13_AEA.ed. numeric @attribute SM05_EA.ed. numeric @attribute SM12_AEA.ed. numeric @attribute SM12_EA numeric @attribute SM11_AEA.ed. numeric @attribute SM11_EA numeric @attribute Eig05_AEA.ed. numeric @attribute SM10_AEA.ed. numeric @attribute ATS6i numeric @attribute GGI3 numeric @attribute SM09_EA numeric @attribute SpMax5_Bh.e. numeric @attribute Eig01_AEA.ri. numeric @attribute SpMax_AEA.ri. numeric @attribute GATS6v numeric @attribute SM09_AEA.ed. numeric @attribute SM08_AEA.ed. numeric @attribute SpMax5_Bh.i. numeric @attribute SM10_EA numeric @attribute Eig01_EA.ed. numeric @attribute SM10_AEA.dm. numeric @attribute SpDiam_EA.ed. numeric @attribute SpMax_EA.ed. numeric @attribute ATS5m numeric @attribute ATS4p numeric @attribute X4v numeric @attribute SM04_EA.ed. numeric @attribute Eig01_EA numeric @attribute SM09_AEA.bo. numeric @attribute SpDiam_EA numeric @attribute SpMax_EA numeric @attribute SM03_EA.ed. numeric @attribute Eta_L_A numeric @attribute SM06_AEA.ed. numeric @attribute SpMin7_Bh.s. numeric @attribute Eta_betaP_A numeric @attribute Eig03_AEA.ed. numeric @attribute X3v numeric @attribute ON0V numeric @attribute ATS5i numeric @attribute SRW10 numeric @attribute ATS3p numeric @attribute ATS3v numeric @attribute X3A numeric @attribute SM04_AEA.ed. numeric @attribute SM05_AEA.ed. numeric @attribute MATS1i numeric @attribute ATSC6v numeric @attribute SpMin6_Bh.v. numeric @attribute X4A numeric @attribute Eig06_AEA.ed. numeric @attribute SpMax8_Bh.e. numeric @attribute MATS6v numeric @attribute Eig03_EA.ed. numeric @attribute SM12_AEA.dm. numeric @attribute SpMin6_Bh.i. numeric @attribute ATSC5v numeric @attribute P_VSA_p_1 numeric @attribute SIC5 numeric @attribute SpMin6_Bh.e. numeric @attribute GATS3v numeric @attribute CIC5 numeric @attribute SM06_EA numeric @attribute SpDiam_AEA.ed. numeric @attribute ATSC6i numeric @attribute X0sol numeric @attribute SpMin5_Bh.p. numeric @attribute SpMin6_Bh.m. numeric @attribute C.038 numeric @attribute nRCO numeric @attribute SpMin8_Bh.i. numeric @attribute SsCH3 numeric @attribute SpMin7_Bh.m. numeric @attribute SaaaC numeric @attribute SpMin8_Bh.s. numeric @attribute X5A numeric @attribute ATS8p numeric @attribute SpMin8_Bh.p. numeric @attribute SpMax8_Bh.m. numeric @attribute ATSC8m numeric @attribute Eig06_EA.ed. numeric @attribute SM15_AEA.dm. numeric @attribute SpMax5_Bh.p. numeric @attribute SpMin5_Bh.s. numeric @attribute CIC4 numeric @attribute P_VSA_s_2 numeric @attribute MATS6p numeric @attribute X2v numeric @attribute SpMax5_Bh.v. numeric @attribute P_VSA_e_1 numeric @attribute P_VSA_m_1 numeric @attribute P_VSA_v_1 numeric @attribute NaaaC numeric @attribute nCconj numeric @attribute GATS6p numeric @attribute MATS3v numeric @attribute ATS3i numeric @attribute SpMax6_Bh.p. numeric @attribute SIC4 numeric @attribute BAC numeric @attribute MATS4m numeric @attribute SpMin4_Bh.v. numeric @attribute ATS4i numeric @attribute SM09_EA.ri. numeric @attribute SM13_EA.ri. numeric @attribute CATS2D_01_DA numeric @attribute JGI7 numeric @attribute ATSC4m numeric @attribute SM10_EA.ri. numeric @attribute SM05_EA.ri. numeric @attribute SM11_EA.ri. numeric @attribute AMR numeric @attribute ATS2p numeric @attribute nH numeric @attribute Eta_sh_y numeric @attribute ATSC4v numeric @attribute Eig01_AEA.ed. numeric @attribute SpMax_AEA.ed. numeric @attribute SpMax8_Bh.i. numeric @attribute pXC50 numeric @data {1 1.681,2 38.081,3 35.586,4 30.604,5 33.088,6 25.643,7 28.105,8 18.179,9 20.723,10 23.136,11 1.615,12 18.81,13 17.618,14 30.262,15 28.316,16 1.051,17 16.423,18 15.887,19 26.375,20 13.221,21 24.44,22 15.244,23 22.511,24 14.049,25 5.732,26 20.59,27 5.28,28 3.438,29 11.69,30 3.402,31 4.301,32 4.301,33 1.373,34 18.68,35 16.781,36 3.484,37 12.896,38 12.432,39 12.432,40 20.188,41 12.432,42 4.762,43 4.298,44 4.045,45 11.229,46 3.404,47 3.404,48 5.404,49 3.404,50 8.162,51 0.221,52 13.035,53 0.469,54 0.609,55 6.219,56 5.532,57 11.871,58 5.322,59 10.498,60 4.195,61 4.162,62 0.17,63 9.403,64 11.199,65 -0.199,66 17.02,67 1.501,68 0.109,69 5.12,70 3.115,71 -0.356,72 9.252,73 9.252,74 1.108,75 15.838,76 327.387,77 0.882,78 1.181,79 0.923,80 0.688,81 8.38,82 6.961,83 2.17,84 22.129,85 1.638,86 1.546,89 1.022,90 9.07,91 1.417,93 0.467,94 0.072,95 4.233,96 1.356,97 2.963,98 61.033,99 6.049,100 6.049,101 3.191,102 0.768,103 0.688,104 290.266,105 -0.319,106 8.209,107 3.179,108 282.506,109 282.506,110 282.506,113 1.543,114 0.023,115 4.964,116 3.018,117 0.882,118 98,119 0.083,120 1.752,121 5.172,122 10.898,123 15.296,125 0.017,126 34.812,127 12.042,128 6.501,129 13.092,130 124.643,131 3.999,132 24,133 0.339,134 14.44,135 7.284,136 7.284,137 3.206,138 8.027} {0 CHEMBL10032,1 1.319,2 35.841,3 33.504,4 28.837,5 31.154,6 24.204,7 26.485,8 17.191,9 19.623,10 21.833,11 1.556,12 17.694,13 16.596,14 29.12,15 27.269,16 0.987,17 15.477,18 15.132,19 25.422,20 12.525,21 23.579,22 14.4,23 21.741,24 13.269,25 5.594,26 19.91,27 5.231,28 2.188,29 11.067,30 3.545,31 4.077,32 4.077,33 1.18,34 18.087,35 16.273,36 3.614,37 12.232,38 10.752,39 10.752,40 17.944,41 10.752,42 4.548,43 4.401,44 4.441,45 10.803,46 3.145,47 3.145,48 5.145,49 3.145,50 7.706,51 0.231,52 12.687,53 0.469,54 0.766,55 6.061,56 6.23,57 12.16,58 5.284,59 10.388,60 4.351,61 4.243,62 0.178,63 9.205,64 10.928,65 -0.125,66 19.703,67 1.663,68 0.116,69 5.019,70 2.956,71 -0.182,72 8.797,73 8.797,74 1.353,75 19.302,76 329.591,77 0.896,78 1.432,79 0.915,80 0.617,81 8.079,82 6.477,83 1.766,84 23.665,85 1.727,86 1.718,89 0.919,90 8.571,91 1.417,93 0.468,94 0.075,95 4.303,96 1.239,97 2.959,98 48.454,99 5.833,100 5.833,101 3.418,102 0.863,103 0.663,104 329.591,105 -0.227,106 9.106,107 3.399,108 329.591,109 329.591,110 329.591,113 1.359,114 0.023,115 5.12,116 3.256,117 0.888,118 30,119 0.022,120 1.829,121 5.208,122 10.695,123 14.924,125 0.013,126 39.805,127 11.833,128 6.389,129 12.81,130 137.105,131 4.186,132 28,133 0.327,134 18.41,135 6.675,136 6.675,137 3.011,138 7.073} {0 CHEMBL10080,1 1.924,2 38.177,3 35.672,4 30.671,5 33.163,6 25.695,7 28.164,8 18.211,9 20.762,10 23.18,11 1.605,12 18.847,13 17.652,14 30.291,15 28.342,16 0.909,17 16.453,18 15.912,19 26.398,20 13.238,21 24.46,22 15.27,23 22.528,24 14.071,25 5.284,26 20.604,27 5.083,28 3.5,29 11.704,30 3.316,31 4.341,32 4.341,33 1.1,34 18.691,35 16.789,36 3.364,37 12.913,38 12.591,39 12.591,40 20.512,41 12.591,42 4.646,43 4.086,44 3.548,45 11.24,46 3.427,47 3.427,48 5.427,49 3.427,50 8.167,51 0.195,52 13.038,53 0.27,54 0.703,55 6.484,56 5.018,57 9.838,58 5.09,59 10.508,60 4.022,61 4.053,62 0.17,63 9.403,64 11.201,65 -0.081,66 9.43,67 1.488,68 0.109,69 5.153,70 3.051,71 -0.163,72 10.089,73 10.089,74 1.087,75 9.843,76 221.447,77 0.922,78 1.161,79 0.886,80 0.438,81 8.382,82 6.982,83 1.913,84 22.129,85 1.561,86 1.516,89 0.873,90 4.267,91 1.207,93 0.208,94 0.07,95 3.859,96 1.297,97 2.988,98 43.154,99 6.228,100 6.228,101 3.023,102 0.582,103 0.563,104 184.326,105 -0.196,106 7.283,107 3.067,108 176.567,109 176.567,110 176.567,113 1.272,114 -0.004,115 4.759,116 3.011,117 0.899,118 98,119 0.002,120 1.621,121 4.939,122 10.987,123 15.465,125 0.014,126 21.656,127 12.145,128 6.533,129 13.219,130 112.257,131 3.861,132 16,133 0.357,134 8.529,135 7.304,136 7.304,137 3.133,138 7.636} {0 CHEMBL10082,1 1.451,2 37.919,3 35.421,4 30.435,5 32.92,6 25.477,7 27.937,8 18.033,9 20.567,10 22.974,11 1.605,12 18.689,13 17.501,14 30.144,15 28.199,16 1.051,17 16.308,18 15.75,19 26.26,20 13.099,21 24.327,22 15.134,23 22.402,24 13.943,25 5.617,26 20.484,27 5.066,28 3,29 11.594,30 3.405,31 4.297,32 4.297,33 1.236,34 18.577,35 16.682,36 3.486,37 12.796,38 12.431,39 12.431,40 20.186,41 12.431,42 4.603,43 4.205,44 3.765,45 11.116,46 3.403,47 3.403,48 5.403,49 3.403,50 8.069,51 0.238,52 12.944,53 0.388,54 0.617,55 6.19,56 5.331,57 10.788,58 5.209,59 10.407,60 4.141,61 4.09,62 0.173,63 9.322,64 11.113,65 -0.142,66 14.296,67 1.38,68 0.113,69 5.083,70 2.898,71 -0.212,72 9.123,73 9.123,74 1.072,75 14.004,76 303.845,77 0.886,78 1.124,79 0.873,80 0.65,81 8.303,82 6.961,83 1.806,84 20.552,85 1.619,86 1.417,89 0.83,90 7.804,91 1.369,93 0.271,94 0.073,95 4.08,96 1.239,97 2.945,98 43.196,99 5.914,100 5.914,101 3.247,102 0.774,103 0.65,104 266.724,105 -0.258,106 8.014,107 3.223,108 258.964,109 258.964,110 258.964,113 1.437,114 0.083,115 4.968,116 3.018,117 0.886,118 74,119 0.01,120 1.746,121 5.09,122 10.801,123 15.157,125 0.016,126 32.136,127 11.937,128 6.435,129 12.974,130 112.806,131 3.974,132 22,133 0.331,134 13.347,135 7.284,136 7.284,137 3.009,138 8.26} {0 CHEMBL10090,1 2.508,2 38.921,3 36.38,4 31.305,5 33.836,6 26.248,7 28.759,8 18.63,9 21.227,10 23.692,11 1.657,12 19.291,13 18.069,14 30.657,15 28.695,16 0.987,17 16.844,18 16.283,19 26.737,20 13.558,21 24.784,22 15.633,23 22.837,24 14.409,25 5.582,26 20.897,27 5.196,28 4.361,29 11.987,30 3.316,31 4.432,32 4.432,33 1.253,34 18.966,35 17.047,36 3.363,37 13.219,38 13.036,39 13.036,40 21.072,41 13.036,42 4.874,43 4.251,44 4.318,45 11.514,46 3.495,47 3.495,48 5.495,49 3.495,50 8.381,51 0.204,52 13.259,53 0.521,54 0.652,55 6.691,56 5.776,57 10.871,58 5.202,59 10.691,60 4.147,61 4.172,62 0.162,63 9.581,64 11.401,65 -0.207,66 12.277,67 1.492,68 0.099,69 5.558,70 3.05,71 -0.316,72 10.718,73 10.718,74 1.115,75 11.23,76 256.76,77 0.918,78 1.185,79 0.842,80 0.466,81 8.57,82 7.016,83 2.237,84 22.577,85 1.557,86 1.533,89 1.04,90 5.947,91 1.406,93 0.272,94 0.063,95 4.016,96 1.362,97 2.961,98 56.643,99 6.958,100 6.958,101 3.02,102 0.587,103 0.584,104 219.639,105 -0.24,106 8.026,107 3.067,108 211.88,109 211.88,110 211.88,113 1.293,114 0.02,115 4.835,116 3.005,117 0.897,118 91,119 0.041,120 1.671,121 5.034,122 11.276,123 15.865,125 0.018,126 21.648,127 12.452,128 6.718,129 13.563,130 116.393,131 3.965,132 18,133 0.399,134 9.602,135 7.338,136 7.338,137 3.145,138 7.02} {0 CHEMBL10091,1 1.576,2 38,3 35.497,4 30.5,5 32.989,6 25.533,7 27.995,8 18.068,9 20.614,10 23.021,11 1.6,12 18.751,13 17.558,14 30.179,15 28.233,16 0.925,17 16.361,18 15.787,19 26.292,20 13.12,21 24.356,22 15.182,23 22.428,24 13.985,25 5.266,26 20.508,27 5.083,28 3.125,29 11.625,30 3.315,31 4.324,32 4.324,33 1.206,34 18.599,35 16.702,36 3.363,37 12.832,38 12.513,39 12.513,40 20.408,41 12.513,42 4.543,43 4.079,44 3.415,45 11.143,46 3.417,47 3.417,48 5.417,49 3.417,50 8.082,51 0.204,52 12.96,53 0.27,54 0.667,55 6.468,56 4.897,57 9.638,58 5.09,59 10.437,60 4.017,61 4.021,62 0.174,63 9.334,64 11.127,65 -0.082,66 11.667,67 1.471,68 0.11,69 5.045,70 2.968,71 -0.235,72 9.996,73 9.996,74 1.082,75 11.478,76 221.447,77 0.922,78 1.157,79 0.913,80 0.438,81 8.315,82 6.974,83 1.91,84 20.552,85 1.493,86 1.511,89 0.864,90 4.57,91 1.207,93 0.208,94 0.072,95 3.849,96 1.187,97 2.956,98 44.73,99 5.787,100 5.787,101 3.02,102 0.578,103 0.563,104 184.326,105 -0.208,106 7.091,107 3.067,108 176.567,109 176.567,110 176.567,113 1.29,114 -0.026,115 4.759,116 3.002,117 0.899,118 74,119 -0.012,120 1.567,121 4.939,122 10.874,123 15.318,125 0.015,126 25.84,127 12.027,128 6.446,129 13.089,130 109.633,131 3.856,132 18,133 0.346,134 9.395,135 7.296,136 7.296,137 3.053,138 7.22} {0 CHEMBL10125,1 1.278,2 36.254,3 33.894,4 29.174,5 31.521,6 24.474,7 26.793,8 17.35,9 19.813,10 22.071,11 1.599,12 17.831,13 16.714,14 29.305,15 27.433,16 0.968,17 15.582,18 15.234,19 25.565,20 12.604,21 23.701,22 14.482,23 21.842,24 13.342,25 5.471,26 19.99,27 5.076,28 2.625,29 11.109,30 3.47,31 4.117,32 4.117,33 1.236,34 18.145,35 16.311,36 3.497,37 12.275,38 10.847,39 10.847,40 18.09,41 10.847,42 4.525,43 4.23,44 3.792,45 10.816,46 3.168,47 3.168,48 5.168,49 3.168,50 7.716,51 0.227,52 12.684,53 0.467,54 0.741,55 5.982,56 5.341,57 10.776,58 5.166,59 10.307,60 4.164,61 4.09,62 0.176,63 9.159,64 10.904,65 -0.096,66 15.637,67 1.55,68 0.114,69 4.966,70 2.917,71 -0.214,72 8.456,73 8.456,74 1.165,75 14.951,76 270.735,77 0.895,78 1.196,79 0.895,80 0.597,81 8.036,82 6.378,83 1.502,84 22.129,85 1.644,86 1.417,89 0.832,90 8.205,91 1.416,93 0.263,94 0.074,95 4.098,96 1.239,97 2.945,98 46.173,99 5.635,100 5.635,101 3.256,102 0.863,103 0.597,104 270.735,105 -0.251,106 7.933,107 3.23,108 270.735,109 270.735,110 270.735,113 1.443,114 0.054,115 4.971,116 3.037,117 0.895,118 59,119 0.02,120 1.768,121 5.082,122 10.684,123 14.981,125 0.015,126 34.117,127 11.817,128 6.353,129 12.83,130 119.293,131 3.995,132 23,133 0.363,134 14.44,135 6.699,136 6.699,137 3.009,138 8.62} {0 CHEMBL10142,1 2.057,2 38.59,3 36.074,4 31.045,5 33.553,6 26.033,7 28.522,8 18.479,9 21.055,10 23.498,11 1.642,12 19.118,13 17.908,14 30.512,15 28.557,16 0.993,17 16.695,18 16.151,19 26.605,20 13.445,21 24.658,22 15.496,23 22.717,24 14.282,25 5.495,26 20.784,27 5.186,28 3.792,29 11.882,30 3.316,31 4.374,32 4.374,33 1.329,34 18.859,35 16.947,36 3.363,37 13.106,38 12.676,39 12.676,40 20.665,41 12.676,42 4.8,43 4.231,44 4.207,45 11.417,46 3.448,47 3.448,48 5.448,49 3.448,50 8.301,51 0.208,52 13.172,53 0.556,54 0.656,55 6.598,56 5.56,57 10.705,58 5.159,59 10.628,60 4.11,61 4.125,62 0.162,63 9.511,64 11.322,65 -0.171,66 12.564,67 1.487,68 0.101,69 5.208,70 3.106,71 -0.374,72 10.421,73 10.421,74 1.138,75 11.622,76 256.76,77 0.916,78 1.209,79 0.765,80 0.475,81 8.501,82 6.983,83 2.182,84 21.706,85 1.553,86 1.532,89 1.058,90 6.433,91 1.481,92 0.626,93 0.274,94 0.065,95 4.007,96 1.399,97 2.956,98 50.721,99 6.275,100 6.275,101 3.021,102 0.612,103 0.595,104 219.639,105 -0.288,106 7.844,107 3.067,108 211.88,109 211.88,110 211.88,111 2,113 1.392,114 0.079,115 4.811,116 3.001,117 0.894,118 74,119 0.056,120 1.706,121 4.961,122 11.137,123 15.664,125 0.018,126 20.551,127 12.304,128 6.626,129 13.395,130 114.111,131 3.948,132 18,133 0.382,134 9.942,135 7.305,136 7.305,137 3.192,138 7.491} {0 CHEMBL10150,1 1.069,2 35.741,3 33.395,4 28.706,5 31.035,6 24.049,7 26.343,8 17,9 19.443,10 21.667,11 1.561,12 17.506,13 16.403,14 28.941,15 27.084,16 0.981,17 15.281,18 14.929,19 25.232,20 12.316,21 23.384,22 14.197,23 21.541,24 13.065,25 5.017,26 19.706,27 5.005,28 1.938,29 10.857,30 3.407,31 4.07,32 4.07,33 1.239,34 17.878,35 16.061,36 3.487,37 12.021,38 10.75,39 10.75,40 17.939,41 10.75,42 4.395,43 4.171,44 3.562,45 10.583,46 3.142,47 3.142,48 5.142,49 3.142,50 7.489,51 0.243,52 12.47,53 0.467,54 0.712,55 5.956,56 5.034,57 10.326,58 5.082,59 10.151,60 4.122,61 4.013,62 0.18,63 8.982,64 10.707,65 -0.177,66 15.767,67 1.386,68 0.117,69 4.437,70 2.874,71 -0.225,72 8.338,73 8.338,74 1.037,75 15.362,76 282.506,77 0.869,78 1.118,79 0.903,80 0.74,81 7.854,82 6.477,83 1.394,84 19.681,85 1.619,86 1.417,89 0.83,90 8.544,91 1.416,93 0.263,94 0.075,95 4.033,96 1.103,97 2.791,98 43.205,99 4.307,100 4.307,101 3.256,102 0.863,103 0.74,104 282.506,105 -0.266,106 7.525,107 3.23,108 282.506,109 282.506,110 282.506,113 1.453,114 0.034,115 4.934,116 2.943,117 0.869,118 30,119 0.027,120 1.764,121 5.014,122 10.375,123 14.556,125 0.015,126 34.59,127 11.5,128 6.121,129 12.466,130 111.969,131 3.965,132 24,133 0.325,134 14.89,135 6.675,136 6.675,137 2.99,138 6.963} {0 CHEMBL10154,1 0.886,2 35.738,3 33.406,4 28.737,5 31.052,6 24.094,7 26.374,8 17.037,9 19.495,10 21.703,11 1.587,12 17.672,13 16.56,14 29.013,15 27.153,16 1.064,17 15.433,18 14.985,19 25.297,20 12.362,21 23.447,22 14.337,23 21.603,24 13.204,25 5.012,26 19.766,27 5.162,28 2.278,29 10.987,30 3.288,31 4.096,32 4.096,33 1.039,34 17.939,35 16.122,36 3.373,37 12.141,38 10.644,39 10.644,40 17.895,41 10.644,42 4.06,43 4.068,44 3.594,45 10.641,46 3.156,47 3.156,48 5.156,49 3.156,50 7.588,51 0.266,52 12.533,53 0.353,54 0.52,55 5.776,56 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