@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2633

@attribute molecule_id {CHEMBL104006,CHEMBL104070,CHEMBL104125,CHEMBL104341,CHEMBL104389,CHEMBL106132,CHEMBL106215,CHEMBL106688,CHEMBL107347,CHEMBL107374,CHEMBL107422,CHEMBL107463,CHEMBL107540,CHEMBL107792,CHEMBL107858,CHEMBL108210,CHEMBL300202,CHEMBL300425,CHEMBL320504,CHEMBL322700,CHEMBL325368,CHEMBL37851,CHEMBL416111,CHEMBL416128,CHEMBL424224,CHEMBL453954,CHEMBL454997,CHEMBL498632,CHEMBL501710,CHEMBL501717,CHEMBL50520,CHEMBL50626,CHEMBL50705,CHEMBL507996,CHEMBL524506,CHEMBL53486,CHEMBL53536,CHEMBL68858,CHEMBL71259}
@attribute C.009 numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_DN numeric
@attribute CATS2D_03_DA numeric
@attribute CATS2D_03_DD numeric
@attribute H.048 numeric
@attribute MATS3e numeric
@attribute N.067 numeric
@attribute nRNHR numeric
@attribute NssNH numeric
@attribute P_VSA_e_3 numeric
@attribute P_VSA_LogP_6 numeric
@attribute P_VSA_s_5 numeric
@attribute SAdon numeric
@attribute SssNH numeric
@attribute N. numeric
@attribute nN numeric
@attribute CATS2D_03_DL numeric
@attribute H.050 numeric
@attribute Hy numeric
@attribute nHDon numeric
@attribute P_VSA_MR_5 numeric
@attribute GATS1e numeric
@attribute GATS2e numeric
@attribute X3A numeric
@attribute ATS6s numeric
@attribute GATS1i numeric
@attribute GATS1s numeric
@attribute GATS2i numeric
@attribute SpMax1_Bh.p. numeric
@attribute Chi1_EA.dm. numeric
@attribute RBF numeric
@attribute SpMAD_EA.ed. numeric
@attribute ATS5m numeric
@attribute ATS6p numeric
@attribute ATS6v numeric
@attribute ATS8e numeric
@attribute ATS8i numeric
@attribute ATSC7p numeric
@attribute MATS7p numeric
@attribute SpMax1_Bh.i. numeric
@attribute SpMax7_Bh.e. numeric
@attribute SpMax7_Bh.i. numeric
@attribute SpMax7_Bh.m. numeric
@attribute SpMax7_Bh.p. numeric
@attribute SpMax7_Bh.v. numeric
@attribute SpMin1_Bh.p. numeric
@attribute SpMin5_Bh.m. numeric
@attribute SpMin6_Bh.i. numeric
@attribute SpMin6_Bh.m. numeric
@attribute SpMin6_Bh.s. numeric
@attribute SpMin7_Bh.e. numeric
@attribute SpMin7_Bh.i. numeric
@attribute SpMin7_Bh.p. numeric
@attribute SpMin7_Bh.v. numeric
@attribute P_VSA_p_2 numeric
@attribute SpMin1_Bh.v. numeric
@attribute GATS8v numeric
@attribute MATS6i numeric
@attribute X1A numeric
@attribute ATSC5i numeric
@attribute ATSC7i numeric
@attribute ATSC8v numeric
@attribute MATS7s numeric
@attribute TPSA.NO. numeric
@attribute TPSA.Tot. numeric
@attribute SpMax1_Bh.v. numeric
@attribute CATS2D_07_LL numeric
@attribute GGI5 numeric
@attribute ATS3p numeric
@attribute ATS4p numeric
@attribute ATS5p numeric
@attribute ATS7i numeric
@attribute ATS7v numeric
@attribute ATSC4i numeric
@attribute ATSC6p numeric
@attribute ATSC8i numeric
@attribute P_VSA_s_3 numeric
@attribute SpMax5_Bh.p. numeric
@attribute SpMax6_Bh.e. numeric
@attribute SpMax6_Bh.i. numeric
@attribute SpMin4_Bh.m. numeric
@attribute SpMin5_Bh.e. numeric
@attribute SpMin5_Bh.i. numeric
@attribute SpMin5_Bh.s. numeric
@attribute SpMin6_Bh.e. numeric
@attribute SpMin6_Bh.p. numeric
@attribute SpMin6_Bh.v. numeric
@attribute TIC3 numeric
@attribute X3v numeric
@attribute X5v numeric
@attribute GATS7p numeric
@attribute Eig02_EA.ri. numeric
@attribute MAXDP numeric
@attribute ATS3e numeric
@attribute ATS3i numeric
@attribute ATS4e numeric
@attribute ATS4i numeric
@attribute ATS5i numeric
@attribute ATS6e numeric
@attribute ATS6i numeric
@attribute ATSC3p numeric
@attribute ATSC5m numeric
@attribute ATSC5p numeric
@attribute ATSC6m numeric
@attribute ATSC7v numeric
@attribute Eig08_EA.ed. numeric
@attribute MATS7v numeric
@attribute SM03_AEA.ri. numeric
@attribute SpMin7_Bh.s. numeric
@attribute SpDiam_AEA.bo. numeric
@attribute GATS7s numeric
@attribute MATS7i numeric
@attribute X4A numeric
@attribute X5A numeric
@attribute ATSC6i numeric
@attribute CATS2D_05_LL numeric
@attribute SpMAD_AEA.ri. numeric
@attribute SpMAD_EA numeric
@attribute P_VSA_i_4 numeric
@attribute CATS2D_06_NL numeric
@attribute CATS2D_07_DL numeric
@attribute GATS3i numeric
@attribute CATS2D_03_NL numeric
@attribute CATS2D_02_NL numeric
@attribute GATS2s numeric
@attribute ATS7p numeric
@attribute ATS8p numeric
@attribute ATSC8p numeric
@attribute GATS1p numeric
@attribute GATS6i numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpDiam_EA.bo. numeric
@attribute SpMax1_Bh.e. numeric
@attribute SpMax_EA.bo. numeric
@attribute SpMin1_Bh.m. numeric
@attribute TIC4 numeric
@attribute TIC5 numeric
@attribute JGI6 numeric
@attribute MATS8v numeric
@attribute PW2 numeric
@attribute GATS4i numeric
@attribute ATSC1m numeric
@attribute MATS7m numeric
@attribute SM09_EA.ri. numeric
@attribute SM10_EA.ri. numeric
@attribute X4v numeric
@attribute MATS6s numeric
@attribute AMW numeric
@attribute SM11_EA.ri. numeric
@attribute SM12_EA.ri. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_EA.ri. numeric
@attribute MATS2e numeric
@attribute Eta_sh_x numeric
@attribute PW4 numeric
@attribute MATS3s numeric
@attribute GATS4m numeric
@attribute H. numeric
@attribute Mv numeric
@attribute Psi_e_A numeric
@attribute Psi_i_A numeric
@attribute CATS2D_04_LL numeric
@attribute Eig01_AEA.ed. numeric
@attribute Eig01_EA numeric
@attribute Eig01_EA.ed. numeric
@attribute MATS6v numeric
@attribute SM09_AEA.bo. numeric
@attribute pXC50 numeric

@data
{7 -0.109,14 74.264,18 4,19 2,20 0.235,21 2,23 1.037,24 0.326,25 0.177,26 5.71,27 0.909,28 0.977,29 1.057,30 4.092,31 12.374,32 0.095,33 4.332,34 3.846,35 3.736,36 3.585,37 3.895,38 4.101,39 7.314,40 0.165,41 4.071,42 2.854,43 2.925,44 2.687,45 2.735,46 2.715,47 2.072,48 1.181,49 0.821,50 1.181,51 0.218,52 0.886,53 0.821,54 1.062,55 1.107,56 94.527,57 2.097,58 0.887,59 0.026,60 0.442,61 1.159,62 0.763,63 6.204,64 -0.003,65 57.53,66 67.34,67 4.004,68 9,69 0.597,70 4.019,71 4.031,72 3.952,73 4.475,74 3.258,75 1.124,76 9.777,77 0.558,78 12.742,79 2.913,80 2.854,81 2.925,82 1.364,83 0.941,84 0.917,85 0.218,86 0.886,87 1.062,88 1.107,89 159.367,90 5.054,91 2.418,92 0.72,93 2.853,94 4.982,95 4.552,96 4.723,97 4.592,98 4.781,99 4.845,100 4.575,101 4.802,102 9.653,103 27.535,104 11.46,105 24.284,106 9.033,107 2.275,108 0.159,109 2.275,110 0.218,111 5.426,112 0.676,113 0.12,114 0.119,115 0.079,116 1.058,117 18,118 1.503,119 1.503,121 1,122 2,123 0.962,124 4,125 2,126 0.408,127 3.461,128 3.319,129 5.89,130 1.246,131 0.931,132 4.077,133 4.077,134 7.077,135 4.051,136 4.077,137 2.106,138 182.877,139 184.877,140 0.027,141 0.127,142 0.581,143 1.162,144 10.244,145 0.188,146 11.318,147 12.552,148 3.826,149 -0.187,150 8.108,151 13.724,152 14.946,153 16.148,154 17.369,155 18.586,156 0.515,157 0.087,158 0.185,159 -0.139,160 1.094,161 42.5,162 0.67,163 7.926,164 2.426,165 18,166 7.39,167 3.437,168 12.875,169 -0.035,170 3.437,171 4.174}
{0 CHEMBL104070,7 -0.159,14 74.264,18 2,19 2,20 0.691,21 2,22 7.76,23 0.831,24 0.341,25 0.186,26 5.232,27 0.912,28 0.86,29 0.701,30 4.014,31 7.095,32 0.087,33 4.751,34 3.25,35 2.35,36 2.44,37 2.397,38 2.717,39 1.424,40 0.211,41 3.993,42 2.249,43 2.307,44 1.971,45 1.516,46 1.61,47 2.011,48 0.745,49 0.209,50 0.642,54 0.675,55 0.634,56 94.527,57 2.03,58 0.491,59 -0.194,60 0.446,61 0.639,62 0.176,63 0.382,64 1.268,65 57.53,66 67.34,67 3.902,69 0.542,70 3.189,71 3.062,72 2.784,73 3.4,74 1.934,75 0.796,76 4.297,77 0.093,78 6.371,79 2.284,80 2.325,81 2.44,82 0.944,83 0.445,84 0.375,86 0.32,87 0.683,88 0.72,89 91.287,90 2.42,91 1.066,92 0.263,93 2.873,94 4.207,95 3.985,96 4.128,97 3.997,98 4.217,99 3.939,100 3.663,101 3.881,102 5.1,103 9.446,104 4.334,105 15.597,106 0.931,107 -2.889,108 -0.142,109 -2.889,111 5.253,112 0.445,113 0.215,114 0.125,115 0.083,116 0.497,118 1.533,119 1.526,120 44.88,123 0.851,124 2,125 1,126 0.37,127 1.533,128 0.701,129 0.782,130 1.509,131 1.264,132 3.908,133 3.908,134 6.908,135 3.97,136 3.908,137 2.021,138 93.287,139 93.287,140 0.054,141 0.445,142 0.616,143 1.054,144 4.356,145 0.34,146 10.692,147 11.835,148 1.756,149 -0.594,150 10.44,151 12.929,152 14.059,153 15.172,154 16.3,155 17.421,156 0.545,157 0.219,158 0.125,159 -0.148,160 0.965,161 34.8,162 0.669,163 9.359,164 3.859,166 7.116,167 3.324,168 11.692,169 0.093,170 3.324,171 4.056}
{0 CHEMBL104125,7 -0.161,14 74.264,18 4,19 2,20 0.429,21 2,23 0.99,24 0.366,25 0.176,26 5.771,27 0.966,28 0.98,29 1.108,30 4.081,31 13.986,32 0.097,33 4.393,34 3.854,35 3.407,36 3.311,37 3.05,38 3.366,39 5.101,40 0.043,41 4.036,42 2.697,43 2.758,44 2.571,45 2.599,46 2.582,47 2.034,48 1.089,49 0.821,50 0.984,51 0.08,52 0.72,53 0.666,54 0.878,55 0.921,56 94.527,57 2.068,58 0.93,59 -0.038,60 0.446,61 0.791,62 0.451,63 3.283,64 -0.187,65 57.53,66 67.34,67 3.967,68 5,69 0.667,70 3.741,71 3.737,72 3.673,73 4.109,74 2.71,75 0.806,76 7.607,77 0.202,78 9.872,79 2.787,80 2.854,81 2.921,82 1.181,83 0.882,84 0.824,85 0.167,86 0.865,87 1.009,88 1.051,89 123.697,90 4.12,91 2.022,92 0.675,93 2.52,94 4.695,95 4.276,96 4.429,97 4.288,98 4.464,99 4.498,100 4.284,101 4.472,102 7.483,103 24.833,104 8.983,105 22.03,106 5.938,107 0.975,108 -0.06,109 0.975,110 0.042,111 5.419,112 0.986,113 0.087,114 0.119,115 0.078,116 0.71,117 9,118 1.511,119 1.501,123 0.968,124 4,125 2,126 0.406,127 2.944,128 2.116,129 2.506,130 1.281,131 0.96,132 4.069,133 4.069,134 7.069,135 4.018,136 4.069,137 2.061,138 132.452,139 135.207,140 0.021,141 0.276,142 0.587,143 1.18,144 6.728,145 -0.174,146 11.177,147 12.42,148 3.201,149 0.039,150 9.422,151 13.617,152 14.85,153 16.069,154 17.301,155 18.528,156 0.446,157 0.109,158 0.182,159 -0.19,160 0.963,161 40,162 0.686,163 8.181,164 2.681,165 8,166 7.39,167 3.438,168 12.882,169 -0.01,170 3.438,171 4.824}
{0 CHEMBL104341,7 -0.151,14 74.264,18 4,19 2,20 0.429,21 2,23 1.048,24 0.315,25 0.162,26 5.468,27 0.814,28 0.973,29 0.91,30 4.127,31 11.277,32 0.032,33 4.746,34 3.847,35 3.216,36 3.076,37 2.613,38 3.016,39 4.37,40 0.224,41 4.065,42 2.559,43 2.608,44 2.457,45 2.485,46 2.473,47 2.046,48 1.109,49 0.754,50 0.857,51 0.066,52 0.581,53 0.538,54 0.715,55 0.754,56 94.527,57 2.086,58 0.58,59 -0.122,60 0.429,61 0.835,62 0.443,63 2.463,64 -0.142,65 57.53,66 92.64,67 4.02,68 2,69 0.674,70 3.885,71 3.883,72 3.645,73 3.942,74 2.232,75 0.87,76 7.253,77 0.169,78 41.692,79 2.83,80 2.786,81 2.856,82 1.122,83 0.882,84 0.849,85 0.165,86 0.817,87 0.991,88 1.035,89 112.881,90 5.396,91 3.865,92 0.446,93 2.689,94 4.797,95 4.287,96 4.416,97 4.292,98 4.429,99 4.43,100 4.15,101 4.343,102 8.112,103 21.966,104 9.31,105 18.217,106 5.008,107 1.446,108 0.159,109 1.446,111 5.601,112 0.986,113 0.217,114 0.103,115 0.068,116 0.708,117 8,118 1.538,119 1.535,123 0.857,124 2,125 2,126 0.375,127 2.498,128 1.379,129 1.857,130 1.169,131 1.066,132 4.211,133 4.211,134 7.211,135 4.054,136 4.211,137 2.057,138 116.881,139 116.881,140 0.027,141 0.786,142 0.597,143 1.204,144 6.578,145 0.148,146 11.311,147 12.552,148 4.734,149 -0.268,150 9.596,151 13.752,152 14.987,153 16.209,154 17.445,155 18.678,156 0.501,157 0.107,158 0.206,159 -0.156,160 1.196,161 37.9,162 0.704,163 8.035,164 2.535,165 8,166 7.458,167 3.496,168 13.233,169 -0.251,170 3.496,171 4}
{0 CHEMBL104389,7 -0.06,14 74.264,18 4,19 2,20 0.425,21 2,22 7.76,23 0.753,24 0.32,25 0.175,26 5.625,27 0.833,28 0.789,29 0.688,30 4.083,31 16.528,32 0.088,33 4.744,34 3.759,35 3.414,36 3.323,37 3.842,38 3.987,39 6.562,40 -0.135,41 4.049,42 2.854,43 2.911,44 2.687,45 2.722,46 2.705,47 2.049,48 1.181,49 0.821,50 1.044,51 0.133,52 0.811,53 0.769,54 1.029,55 1.044,56 94.527,57 2.077,58 0.731,59 -0.087,60 0.441,61 1.085,62 0.908,63 3.102,64 -0.158,65 57.53,66 67.34,67 3.974,68 4,69 0.701,70 3.77,71 3.776,72 3.648,73 4.313,74 3.011,75 1.324,76 7.156,77 0.779,78 9.557,79 2.735,80 2.854,81 2.925,82 1.181,83 0.886,84 0.821,85 0.218,86 0.886,87 1.062,88 1.107,89 127.445,90 4.274,91 1.946,92 1.077,93 2.864,94 4.686,95 4.378,96 4.527,97 4.488,98 4.671,99 4.661,100 4.319,101 4.52,102 8.28,103 23.354,104 9.419,105 18.073,106 5.99,107 2.136,108 0.149,109 2.136,110 0.062,111 5.433,112 1.018,113 -0.232,114 0.117,115 0.077,116 0.806,117 10,118 1.549,119 1.538,120 44.88,123 0.813,124 4,125 2,126 0.362,127 3.061,128 2.5,129 3.537,130 1.341,131 0.602,132 4.074,133 4.074,134 7.074,135 4.029,136 4.074,137 2.07,138 141.71,139 141.71,140 0.03,141 0.07,142 0.606,143 0.981,144 6.508,145 0.381,146 11.327,147 12.55,148 3.192,149 -0.126,150 9.583,151 13.73,152 14.948,153 16.153,154 17.372,155 18.589,156 0.536,157 0.152,158 0.162,159 -0.052,160 1.141,161 36.4,162 0.68,163 8.804,164 3.304,165 8,166 7.39,167 3.441,168 12.876,169 -0.059,170 3.441,171 4.387}
{0 CHEMBL106132,7 -0.058,14 74.264,18 4,19 2,20 0.425,21 2,22 7.76,23 0.753,24 0.32,25 0.168,26 6.72,27 0.833,28 0.789,29 0.688,30 4.086,31 15.068,32 0.088,33 4.767,34 4.173,35 3.498,36 3.549,37 3.491,38 3.801,39 6.433,40 0.107,41 4.054,42 2.746,43 2.814,44 2.597,45 2.623,46 2.609,47 2.052,48 1.181,49 0.821,50 1.022,51 0.103,52 0.757,53 0.698,54 0.948,55 0.982,56 94.527,57 2.078,58 0.866,59 -0.03,60 0.441,61 1.625,62 1.046,63 3.324,64 -0.294,65 57.53,66 67.34,67 3.98,68 4,69 1.41,70 3.779,71 3.837,72 3.77,73 4.524,74 2.973,75 1.449,76 8.676,77 0.483,78 9.557,79 2.844,80 2.854,81 2.925,82 1.206,83 0.886,84 0.853,85 0.218,86 0.882,87 1.062,88 1.107,89 128.1,90 4.261,91 2.208,92 0.551,93 2.927,94 5.06,95 4.378,96 4.527,97 4.493,98 4.656,99 4.78,100 4.617,101 4.772,102 8.28,103 28.408,104 11.653,105 23.71,106 6.056,107 2.136,108 0.021,109 2.136,110 0.058,111 5.525,112 1.441,113 -0.021,114 0.111,115 0.073,116 1.313,117 10,118 1.549,119 1.538,120 44.88,123 0.792,124 4,125 2,126 0.363,127 3.017,128 2.164,129 3.102,130 1.341,131 1.008,132 4.176,133 4.176,134 7.176,135 4.035,136 4.176,137 2.069,138 143.71,139 149.71,140 0.016,141 0.25,142 0.601,143 1.086,144 6.508,145 -0.154,146 11.411,147 12.644,148 3.332,149 0.286,150 9.583,151 13.838,152 15.064,153 16.28,154 17.508,155 18.735,156 0.536,157 0.152,158 0.181,159 -0.063,160 0.996,161 36.4,162 0.68,163 8.804,164 3.304,165 8,166 7.488,167 3.518,168 13.305,169 -0.156,170 3.518,171 5.046}
{0 CHEMBL106215,7 -0.083,14 74.264,18 4,19 2,20 0.341,21 2,22 5.069,23 1.056,24 0.321,25 0.192,26 5.581,27 1.033,28 0.973,29 1.16,30 4.053,31 5.882,32 0.135,33 4.087,34 3.568,35 3.587,36 3.416,37 3.981,38 4.22,39 6.887,40 -0.011,41 4.021,42 2.854,43 2.925,44 2.687,45 2.735,46 2.715,47 2.035,48 1.181,49 0.821,50 1.181,51 0.218,52 0.847,53 0.811,54 1.053,55 1.086,56 94.527,57 2.069,58 1.008,59 0.02,60 0.454,61 0.978,62 0.7,63 6.314,64 -0.133,65 57.53,66 67.34,67 3.929,68 10,69 0.701,70 3.819,71 3.786,72 3.706,73 4.416,74 3.251,75 1.009,76 9.085,77 0.557,78 11.44,79 2.777,80 2.854,81 2.925,82 1.287,83 0.886,84 0.821,85 0.218,86 0.886,87 1.062,88 1.107,89 140.608,90 4.508,91 2.023,92 0.918,93 2.519,94 4.648,95 4.47,96 4.673,97 4.513,98 4.734,99 4.757,100 4.401,101 4.642,102 9.69,103 25.809,104 9.905,105 23.399,106 7.443,107 2.136,108 -0.019,109 2.136,110 0.151,111 5.477,112 1.41,113 0.013,114 0.13,115 0.087,116 0.872,117 8,118 1.471,119 1.471,121 2,122 4,123 1.05,124 3,125 2,126 0.382,127 3.391,128 3.111,129 5.215,130 1.354,131 0.937,132 3.954,133 3.954,134 6.954,135 3.994,136 3.954,137 2.081,138 154.117,139 160.117,140 0.02,141 -0.062,142 0.575,143 1.138,144 10.593,145 -0.108,146 11.033,147 12.261,148 3.178,149 0.026,150 7.675,151 13.428,152 14.642,153 15.837,154 17.049,155 18.255,156 0.518,157 0.105,158 0.16,159 -0.118,160 1.17,161 47.2,162 0.634,163 7.999,164 2.499,165 8,166 7.247,167 3.373,168 12.232,169 0.107,170 3.373,171 4.854}
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