@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4229

@attribute molecule_id {CHEMBL18295,CHEMBL18672,CHEMBL18721,CHEMBL18773,CHEMBL19028,CHEMBL19036,CHEMBL273783,CHEMBL274003,CHEMBL275811,CHEMBL276330,CHEMBL279530,CHEMBL282502,CHEMBL282504,CHEMBL417634,CHEMBL428525}
@attribute SpMax8_Bh.m. numeric
@attribute SpMaxA_EA.ed. numeric
@attribute SpMax2_Bh.m. numeric
@attribute ZM1Mad numeric
@attribute C.026 numeric
@attribute Eig05_AEA.bo. numeric
@attribute Eig05_EA.bo. numeric
@attribute Eta_alpha_A numeric
@attribute GGI5 numeric
@attribute GGI9 numeric
@attribute nHet numeric
@attribute piPC10 numeric
@attribute P_VSA_p_3 numeric
@attribute P_VSA_v_3 numeric
@attribute SM15_AEA.ri. numeric
@attribute SpMax1_Bh.m. numeric
@attribute SpMax3_Bh.m. numeric
@attribute SpMax4_Bh.m. numeric
@attribute ZM1MulPer numeric
@attribute ZM1V numeric
@attribute AMR numeric
@attribute ATS1m numeric
@attribute ATS1s numeric
@attribute ATS2m numeric
@attribute ATS3m numeric
@attribute ATS4m numeric
@attribute ATS5m numeric
@attribute ATS6m numeric
@attribute ATS7m numeric
@attribute BID numeric
@attribute CENT numeric
@attribute Chi0_AEA.bo. numeric
@attribute Chi0_AEA.dm. numeric
@attribute Chi0_AEA.ed. numeric
@attribute Chi0_AEA.ri. numeric
@attribute Chi0_EA numeric
@attribute Chi0_EA.ed. numeric
@attribute Chi0_EA.ri. numeric
@attribute Chi1_AEA.bo. numeric
@attribute Chi1_AEA.dm. numeric
@attribute Chi1_AEA.ed. numeric
@attribute Chi1_AEA.ri. numeric
@attribute Chi1_EA numeric
@attribute Chi1_EA.ed. numeric
@attribute Chi1_EA.ri. numeric
@attribute CID numeric
@attribute CSI numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute Dz numeric
@attribute ECC numeric
@attribute Eig05_AEA.ri. numeric
@attribute Eig05_EA numeric
@attribute Eig05_EA.ri. numeric
@attribute Eig06_AEA.dm. numeric
@attribute Eig06_AEA.ri. numeric
@attribute Eig06_EA numeric
@attribute Eig06_EA.ed. numeric
@attribute Eig06_EA.ri. numeric
@attribute Eig07_AEA.bo. numeric
@attribute Eig07_AEA.dm. numeric
@attribute Eig08_AEA.ed. numeric
@attribute Eig09_AEA.ri. numeric
@attribute Eig09_EA numeric
@attribute Eig09_EA.ri. numeric
@attribute Eig10_AEA.bo. numeric
@attribute Eig10_AEA.dm. numeric
@attribute Eig10_AEA.ed. numeric
@attribute Eig10_AEA.ri. numeric
@attribute Eig10_EA numeric
@attribute Eig10_EA.bo. numeric
@attribute Eig10_EA.ed. numeric
@attribute Eig10_EA.ri. numeric
@attribute Eig11_AEA.ed. numeric
@attribute Eig11_AEA.ri. numeric
@attribute Eig11_EA numeric
@attribute Eig11_EA.bo. numeric
@attribute Eig11_EA.ed. numeric
@attribute Eig11_EA.ri. numeric
@attribute Eig12_AEA.bo. numeric
@attribute Eig12_AEA.dm. numeric
@attribute Eig12_AEA.ri. numeric
@attribute Eig12_EA numeric
@attribute Eig12_EA.bo. numeric
@attribute Eig12_EA.ed. numeric
@attribute Eig12_EA.ri. numeric
@attribute Eig13_AEA.dm. numeric
@attribute Eig13_AEA.ed. numeric
@attribute Eig14_AEA.dm. numeric
@attribute Eig14_AEA.ed. numeric
@attribute Eig15_AEA.ed. numeric
@attribute Eta_alpha numeric
@attribute Eta_betaS numeric
@attribute GATS1e numeric
@attribute GGI10 numeric
@attribute GMTI numeric
@attribute GMTIV numeric
@attribute HDcpx numeric
@attribute HVcpx numeric
@attribute IDDM numeric
@attribute IDET numeric
@attribute IDM numeric
@attribute IDMT numeric
@attribute IVDM numeric
@attribute LLS_01 numeric
@attribute LPRS numeric
@attribute MDDD numeric
@attribute MPC01 numeric
@attribute MW numeric
@attribute MWC01 numeric
@attribute MWC02 numeric
@attribute nBO numeric
@attribute nSK numeric
@attribute ON1 numeric
@attribute Psi_e_0 numeric
@attribute Psi_e_1 numeric
@attribute Psi_i_s numeric
@attribute RDCHI numeric
@attribute RDSQ numeric
@attribute S0K numeric
@attribute SM03_AEA.dm. numeric
@attribute SM04_AEA.dm. numeric
@attribute SM05_AEA.dm. numeric
@attribute SM05_AEA.ri. numeric
@attribute SM06_AEA.dm. numeric
@attribute SM06_AEA.ri. numeric
@attribute SM07_AEA.ri. numeric
@attribute SM13_AEA.bo. numeric
@attribute SM14_AEA.bo. numeric
@attribute SM15_AEA.dm. numeric
@attribute SMTI numeric
@attribute SMTIV numeric
@attribute SNar numeric
@attribute SpAD_AEA.bo. numeric
@attribute SpAD_AEA.dm. numeric
@attribute SpAD_AEA.ed. numeric
@attribute SpAD_AEA.ri. numeric
@attribute SpAD_EA numeric
@attribute SpAD_EA.ri. numeric
@attribute SPI numeric
@attribute SpMax3_Bh.p. numeric
@attribute SpMax3_Bh.v. numeric
@attribute SpMax5_Bh.m. numeric
@attribute SpMaxA_AEA.bo. numeric
@attribute SpMaxA_AEA.ed. numeric
@attribute SpMaxA_AEA.ri. numeric
@attribute SpMaxA_EA numeric
@attribute SpMaxA_EA.bo. numeric
@attribute SpMaxA_EA.ri. numeric
@attribute SRW02 numeric
@attribute SRW04 numeric
@attribute UNIP numeric
@attribute VAR numeric
@attribute VvdwMG numeric
@attribute Vx numeric
@attribute X0 numeric
@attribute X0sol numeric
@attribute X0v numeric
@attribute X1 numeric
@attribute X1sol numeric
@attribute X2 numeric
@attribute X2sol numeric
@attribute XMOD numeric
@attribute Xt numeric
@attribute Xu numeric
@attribute ZM1 numeric
@attribute ATSC5e numeric
@attribute pXC50 numeric

@data
{1 2.916,2 0.318,3 3.89,4 218.772,5 3,6 3.922,7 3.238,8 0.475,9 1.285,10 0.263,11 8,12 7.476,13 191.325,14 191.325,15 3.238,16 4.063,17 3.85,18 3.65,19 592.502,20 550,21 127.092,22 3.834,23 5.359,24 4.215,25 4.4,26 4.181,27 4.089,28 4.044,29 3.938,30 3.56,31 2072,32 22.637,33 22.637,34 22.637,35 22.637,36 22.637,37 13.127,38 23.008,39 18.179,40 18.179,41 18.179,42 18.179,43 18.179,44 6.176,45 18.804,46 4.254,47 1137,48 2.696,49 49.831,50 75,51 530,52 3.552,53 2.534,54 2.572,55 2.886,56 3.305,57 2.367,58 6.889,59 2.199,60 3.13,61 2.835,62 4.469,63 2.444,64 1.466,65 1.428,66 2.751,67 2.074,68 3.736,69 2.293,70 1.292,71 1.764,72 3.083,73 1.277,74 3.618,75 2,76 1,77 1.5,78 2.275,79 1,80 2.5,81 1.494,82 2,83 1,84 1.5,85 2.275,86 1,87 1.111,88 3.414,89 1,90 3.414,91 3.32,92 16.167,93 20.75,94 0.772,95 0.143,96 19570,97 65710,98 1.752,99 3.897,100 5.058,101 2314.26,102 8.822,103 38233.2,104 5.01,105 0.33,106 187.699,107 44.934,108 3.638,109 478.55,110 3.638,111 5.187,112 37,113 34,114 7.403,115 12.687,116 5.61,117 88.083,118 4.573,119 302.608,120 154.974,121 1.466,122 1.292,123 1,124 3.083,125 1,126 2.275,127 2.275,128 2.534,129 2.367,130 6.889,131 18650,132 34329,133 24.444,134 55.973,135 60.904,136 56.82,137 55.139,138 55.267,139 53.418,140 18.298,141 3.76,142 3.74,143 3.543,144 0.117,145 0.188,146 0.114,147 0.089,148 0.107,149 0.083,150 4.317,151 5.645,152 194,153 166,154 234.574,155 564.12,156 24.131,157 24.485,158 18.917,159 16.327,160 16.781,161 15.121,162 15.679,163 107.13,164 0.202,165 32.398,166 178,167 0.59,168 7.222}
{0 CHEMBL18672,1 2.687,2 0.365,3 3.893,4 153.674,5 2,6 3.388,7 2.697,8 0.49,9 0.667,10 0.151,11 6,12 6.801,13 177.435,14 177.435,15 2.697,16 4.121,17 3.629,18 3.408,19 470.966,20 430,21 87.498,22 3.443,23 4.961,24 3.84,25 4.042,26 3.685,27 3.589,28 3.555,29 3.489,30 3.187,31 688,32 14.792,33 14.792,34 14.792,35 14.792,36 14.792,37 8.585,38 14.971,39 11.769,40 11.769,41 11.769,42 11.769,43 11.769,44 4.061,45 12.164,46 3.843,47 508,48 1.898,49 36.821,50 50.667,51 250,52 2.957,53 1.991,54 1.821,55 2.31,56 2.437,57 1.414,58 3.717,59 1.431,60 2.82,61 2.129,62 3.414,63 1.982,64 0.906,65 0.953,66 1.581,67 0.997,68 2.971,69 1.219,70 0.318,71 0.385,72 0.749,73 0.246,74 2.381,75 0.755,76 -0.104,77 -0.126,78 -0.249,79 -0.078,80 1,81 0.484,82 0.558,83 -0.513,84 -0.656,85 -1.256,86 -0.426,87 0.362,88 2.148,89 -0.063,90 2,91 1.669,92 11.262,93 13.5,94 0.623,95 0.132,96 5624,97 25635,98 1.651,99 3.42,100 4.494,101 909.794,102 7.705,103 10802.4,104 4.417,105 0.17,106 109.998,107 21.735,108 3.219,109 351.19,110 3.219,111 4.745,112 24,113 23,114 5.083,115 8.512,116 3.678,117 65.556,118 3.486,119 166.892,120 100.042,121 0.906,122 0.318,123 -0.104,124 0.749,125 -0.513,126 -0.249,127 -1.256,128 1.991,129 1.414,130 3.717,131 5759,132 12388,133 15.027,134 36.229,135 38.625,136 37.276,137 35.788,138 35.526,139 34.307,140 15.131,141 3.478,142 3.506,143 3.367,144 0.177,145 0.253,146 0.163,147 0.12,148 0.162,149 0.123,150 3.892,151 5.198,152 92,153 74,154 165.358,155 395.233,156 16.983,157 17.983,158 13.395,159 10.863,160 11.44,161 10.084,162 10.826,163 73.839,164 0.258,165 23.024,166 114,167 0.566,168 6.357}
{0 CHEMBL18721,1 2.687,2 0.398,3 3.858,4 135.577,5 1,6 3.129,7 2.332,8 0.485,9 0.799,10 0.177,11 5,12 7.1,13 140.039,14 140.039,15 2.332,16 4.035,17 3.633,18 3.434,19 388.672,20 358,21 86.194,22 3.397,23 4.94,24 3.703,25 3.771,26 3.578,27 3.466,28 3.367,29 3.299,30 3.145,31 580,32 14.508,33 14.508,34 14.508,35 14.508,36 14.508,37 8.458,38 14.741,39 11.217,40 11.217,41 11.217,42 11.217,43 11.217,44 3.888,45 11.401,46 3.803,47 477,48 1.893,49 29.731,50 48,51 235,52 2.677,53 1.675,54 1.661,55 2.5,56 2.29,57 1.287,58 3.451,59 1.275,60 2.534,61 2.07,62 3.414,63 1.951,64 0.88,65 0.922,66 1.665,67 1,68 2.798,69 1.309,70 0.497,71 0.562,72 0.77,73 0.392,74 2.407,75 0.683,76 -0.296,77 -0.373,78 -0.624,79 -0.283,80 1,81 0.635,82 0.539,83 -0.552,84 -0.749,85 -1.266,86 -0.577,87 0.483,88 2,89 -0.174,90 2,91 1.618,92 10.667,93 12.5,94 0.633,95 0.095,96 4899,97 18382,98 1.639,99 3.388,100 4.426,101 818.9,102 7.576,103 9280.05,104 4.365,105 0.33,106 103.174,107 20.579,108 3.178,109 314.38,110 3.178,111 4.691,112 23,113 22,114 5,115 8.161,116 3.48,117 60,118 3.408,119 157.403,120 90.107,121 0.88,122 0.497,123 -0.296,124 0.77,125 -0.552,126 -0.624,127 -1.266,128 1.675,129 1.287,130 3.451,131 5037,132 9870,133 14.622,134 34.46,135 38.496,136 35.517,137 33.828,138 33.919,139 33.607,140 13.412,141 3.465,142 3.488,143 3.148,144 0.187,145 0.269,146 0.171,147 0.128,148 0.172,149 0.129,150 3.85,151 5.142,152 85,153 80,154 159.823,155 381.728,156 16.113,157 16.466,158 12.723,159 10.507,160 11.065,161 9.298,162 9.791,163 70.93,164 0.262,165 22.102,166 108,167 0.418,168 6.796}
{0 CHEMBL18773,1 2.184,2 0.481,3 3.596,4 76.636,6 2.524,7 1.414,8 0.461,9 0.222,10 0.08,11 4,12 2.398,13 42.813,14 42.813,15 1.414,16 3.738,17 3.442,18 3.25,19 241.075,20 218,21 64.719,22 3.006,23 4.736,24 3.228,25 3.236,26 3.105,27 3.056,28 2.826,29 2.735,30 2.902,31 370,32 11.01,33 11.01,34 11.01,35 11.01,36 11.01,37 7.233,38 10.949,39 7.856,40 7.856,41 7.856,42 7.856,43 7.856,44 3.442,45 7.726,46 3.506,47 321,48 1.723,49 27.289,50 38,51 175,52 2.137,53 1.11,54 1.123,55 1.168,56 1.96,57 0.923,58 1.755,59 0.947,60 1.461,61 0.991,62 2,63 0.556,64 -0.546,65 -0.589,66 0.484,67 0.072,68 1.344,69 0.197,70 -0.832,71 -0.955,72 -1.554,73 -0.86,74 1.166,75 0.004,76 -1,77 -1.34,78 -2,79 -0.964,80 -0.074,81 -0.689,82 -0.261,83 -1.299,84 -1.414,85 -2.614,86 -1.335,87 -1.143,88 1,89 -1.341,90 0.664,91 0.253,92 7.833,93 9,94 0.644,95 0.05,96 2320,97 6553,98 1.558,99 3.36,100 4.055,101 478.38,102 6.805,103 4844.9,104 3.992,105 0.5,106 74.897,107 15.28,108 2.833,109 242.35,110 2.833,111 4.234,112 16,113 17,114 4.194,115 6.368,116 2.517,117 47.5,118 2.996,119 86.751,120 69.487,121 -0.546,122 -0.832,123 -1,124 -1.554,125 -1.299,126 -2,127 -2.614,128 1.11,129 0.923,130 1.755,131 2645,132 4711,133 9.534,134 21.671,135 23.174,136 22.316,137 21.483,138 21.502,139 21.938,140 11.356,141 3.412,142 3.41,143 2.973,144 0.252,145 0.362,146 0.234,147 0.169,148 0.208,149 0.175,150 3.497,151 4.654,152 62,153 64,154 142.674,155 339.884,156 13.096,157 13.096,158 10.536,159 8.075,160 8.075,161 6.472,162 6.472,163 50.757,164 0.324,165 18.266,166 68,167 0.404,168 5.854}
{0 CHEMBL19028,1 2.656,2 0.417,3 3.821,4 132.636,6 3.07,7 2.221,8 0.472,9 0.66,10 0.146,11 4,12 6.969,13 109.867,14 109.867,15 2.221,16 3.996,17 3.616,18 3.361,19 370.868,20 342,21 90.277,22 3.397,23 4.998,24 3.757,25 3.855,26 3.744,27 3.661,28 3.449,29 3.249,30 3.228,31 756,32 16.052,33 16.052,34 16.052,35 16.052,36 16.052,37 9.434,38 15.996,39 12.794,40 12.794,41 12.794,42 12.794,43 12.794,44 4.423,45 12.673,46 3.909,47 520,48 1.708,49 31.341,50 52,51 245,52 2.713,53 1.699,54 1.717,55 2.103,56 2.618,57 1.618,58 3.802,59 1.618,60 2.804,61 1.751,62 3.583,63 2,64 1,65 1,66 2.448,67 1,68 3.349,69 1.98,70 0.912,71 1.314,72 2.05,73 0.954,74 3.231,75 1.722,76 0.711,77 0.901,78 1.708,79 0.718,80 1.04,81 0.806,82 0.762,83 -0.245,84 -0.291,85 -0.601,86 -0.246,87 0.483,88 2.311,89 0.032,90 2.178,91 2,92 11.333,93 14,94 0.606,95 0.136,96 6334,97 19275,98 1.666,99 3.319,100 4.556,101 965.072,102 7.846,103 11438.8,104 4.507,105 0.17,106 114.71,107 21,108 3.296,109 322.38,110 3.296,111 4.828,112 26,113 24,114 5.306,115 8.956,116 3.94,117 62,118 3.589,119 190.862,120 106.039,121 1,122 0.912,123 0.711,124 2.05,125 -0.245,126 1.708,127 -0.601,128 1.699,129 1.618,130 3.802,131 6243,132 11051,133 17.107,134 39.652,135 41.439,136 40.408,137 38.989,138 38.985,139 39.422,140 12.596,141 3.487,142 3.511,143 3.191,144 0.169,145 0.257,146 0.159,147 0.12,148 0.152,149 0.12,150 3.97,151 5.283,152 90,153 80,154 170.075,155 406.744,156 17.104,157 17.104,158 13.197,159 11.559,160 11.559,161 10.412,162 10.412,163 71.661,164 0.242,165 23.52,166 124,167 0.391,168 5.678}
{0 CHEMBL19036,1 2.687,2 0.305,3 3.89,4 170.918,5 1,6 3.708,7 3.091,8 0.488,9 0.917,10 0.217,11 5,12 7.472,13 184.315,14 184.315,15 3.091,16 4.064,17 3.771,18 3.619,19 455.872,20 422,21 110.806,22 3.617,23 5.142,24 3.952,25 4.027,26 3.859,27 3.775,28 3.692,29 3.623,30 3.373,31 1336,32 18.775,33 18.775,34 18.775,35 18.775,36 18.775,37 11.22,38 18.905,39 14.772,40 14.772,41 14.772,42 14.772,43 14.772,44 5.33,45 14.959,46 4.056,47 814,48 2.51,49 31.462,50 60,51 388,52 3.286,53 2.332,54 2.195,55 2.805,56 2.683,57 1.685,58 4.474,59 1.666,60 2.918,61 2.237,62 3.636,63 2,64 1,65 1,66 2.5,67 1.393,68 3.414,69 2,70 1,71 1.5,72 2.275,73 1,74 3.324,75 2,76 1,77 1.5,78 2.136,79 1,80 2.5,81 1,82 1.951,83 0.882,84 1.308,85 1.99,86 0.923,87 1,88 3.109,89 0.995,90 2.558,91 2.265,92 13.667,93 16,94 0.615,95 0.095,96 11172,97 36282,98 1.702,99 3.744,100 4.773,101 1489.56,102 8.259,103 21240.9,104 4.74,105 0.17,106 145.315,107 36.102,108 3.434,109 390.48,110 3.434,111 4.949,112 30,113 28,114 6.25,115 10.385,116 4.446,117 71.167,118 4.126,119 221.172,120 122.606,121 1,122 1,123 1,124 2.275,125 0.882,126 2.136,127 1.99,128 2.332,129 1.685,130 4.474,131 10897,132 19818,133 19.879,134 44.92,135 48.944,136 45.216,137 44.183,138 44.225,139 43.793,140 14.361,141 3.738,142 3.727,143 3.413,144 0.143,145 0.206,146 0.131,147 0.098,148 0.132,149 0.099,150 4.111,151 5.398,152 136,153 126,154 201.201,155 482.691,156 19.933,157 20.286,158 15.816,159 13.525,160 13.979,161 11.971,162 12.549,163 88,164 0.224,165 27.687,166 140,167 0.391,168 6.398}
{0 CHEMBL273783,1 2.687,2 0.295,3 3.878,4 176.306,5 1,6 3.724,7 3.096,8 0.485,9 0.917,10 0.249,11 6,12 7.382,13 176.515,14 176.515,15 3.096,16 4.055,17 3.791,18 3.63,19 476.784,20 442,21 113.404,22 3.654,23 5.183,24 3.981,25 4.026,26 3.886,27 3.83,28 3.75,29 3.673,30 3.407,31 1520,32 19.482,33 19.482,34 19.482,35 19.482,36 19.482,37 11.706,38 19.714,39 15.272,40 15.272,41 15.272,42 15.272,43 15.272,44 5.558,45 15.588,46 4.09,47 889,48 2.668,49 33.122,50 62.5,51 424,52 3.314,53 2.374,54 2.204,55 2.786,56 2.689,57 1.697,58 4.482,59 1.669,60 2.938,61 2.545,62 3.676,63 2,64 1.041,65 1,66 2.5,67 1.491,68 3.414,69 2,70 1,71 1.5,72 2.275,73 1,74 3.346,75 1.984,76 1,77 1.5,78 2.275,79 0.983,80 2.5,81 1,82 1.981,83 1,84 1.317,85 2.136,86 0.95,87 1,88 3.247,89 0.995,90 2.701,91 2.436,92 14.067,93 17,94 0.633,95 0.14,96 12609,97 41829,98 1.711,99 3.813,100 4.823,101 1632.98,102 8.356,103 24282.7,104 4.792,105 0.33,106 153.019,107 39.491,108 3.466,109 405.5,110 3.466,111 4.977,112 31,113 29,114 6.5,115 10.749,116 4.579,117 73.667,118 4.249,119 229.388,120 126.881,121 1.041,122 1,123 1,124 2.275,125 1,126 2.275,127 2.136,128 2.374,129 1.697,130 4.482,131 12286,132 22559,133 20.572,134 46.062,135 50.127,136 46.406,137 45.316,138 45.386,139 44.692,140 14.775,141 3.74,142 3.729,143 3.455,144 0.139,145 0.199,146 0.127,147 0.095,148 0.127,149 0.096,150 4.143,151 5.425,152 148,153 140,154 207.996,155 499.269,156 20.64,157 20.993,158 16.393,159 14.025,160 14.479,161 12.325,162 12.935,163 91.5,164 0.22,165 28.659,166 144,167 0.448,168 7.046}
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