@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3962

@attribute molecule_id {CHEMBL1215659,CHEMBL1472699,CHEMBL1950173,CHEMBL1950174,CHEMBL1950176,CHEMBL1950177,CHEMBL1950178,CHEMBL1950179,CHEMBL2047851,CHEMBL2049092,CHEMBL2114471,CHEMBL2114472,CHEMBL2114475,CHEMBL2321943,CHEMBL2321944,CHEMBL291856,CHEMBL302828,CHEMBL304488,CHEMBL304676,CHEMBL61217,CHEMBL62117,CHEMBL62587,CHEMBL62755,CHEMBL62915,CHEMBL63037}
@attribute GATS2m numeric
@attribute GGI4 numeric
@attribute piPC05 numeric
@attribute piPC06 numeric
@attribute piPC07 numeric
@attribute piPC08 numeric
@attribute piPC09 numeric
@attribute ATSC5e numeric
@attribute BLTA96 numeric
@attribute BLTD48 numeric
@attribute BLTF96 numeric
@attribute CATS2D_01_DA numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_DN numeric
@attribute CATS2D_02_PN numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_DD numeric
@attribute CATS2D_03_DP numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_05_AL numeric
@attribute Eig01_AEA.dm. numeric
@attribute Eig01_EA.dm. numeric
@attribute Eig04_EA.bo. numeric
@attribute Eta_alpha_A numeric
@attribute Eta_F_A numeric
@attribute GATS5e numeric
@attribute GATS5s numeric
@attribute GGI3 numeric
@attribute MATS1e numeric
@attribute MATS2m numeric
@attribute MLOGP numeric
@attribute nN numeric
@attribute NssSe numeric
@attribute PW4 numeric
@attribute Se.064 numeric
@attribute SM05_EA.dm. numeric
@attribute SM07_EA.dm. numeric
@attribute SM09_EA.dm. numeric
@attribute SM10_EA.dm. numeric
@attribute SM11_EA.dm. numeric
@attribute SM12_EA.dm. numeric
@attribute SM13_EA.dm. numeric
@attribute SM14_AEA.ri. numeric
@attribute SM14_EA.dm. numeric
@attribute SM15_EA.dm. numeric
@attribute SpAD_EA.dm. numeric
@attribute SpDiam_AEA.dm. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMax2_Bh.s. numeric
@attribute SpMax_AEA.dm. numeric
@attribute SpMax_EA.dm. numeric
@attribute X0Av numeric
@attribute X5Av numeric
@attribute GATS1m numeric
@attribute SpDiam_EA.bo. numeric
@attribute X2A numeric
@attribute AMR numeric
@attribute ATS1s numeric
@attribute ATS2v numeric
@attribute ATS3v numeric
@attribute BID 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.bo. 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.bo. numeric
@attribute Chi1_EA.ri. numeric
@attribute CID numeric
@attribute Dz numeric
@attribute Eig06_AEA.bo. numeric
@attribute Eig06_AEA.ri. numeric
@attribute Eig06_EA.bo. numeric
@attribute Eig06_EA.ri. numeric
@attribute Eig07_EA numeric
@attribute Eig07_EA.bo. numeric
@attribute Eig07_EA.ri. numeric
@attribute Eig14_EA numeric
@attribute Eig14_EA.bo. numeric
@attribute Eig14_EA.ed. numeric
@attribute Eig14_EA.ri. numeric
@attribute Eta_betaS numeric
@attribute Eta_epsi numeric
@attribute Eta_sh_y numeric
@attribute HDcpx numeric
@attribute IDDM numeric
@attribute IDM numeric
@attribute MPC01 numeric
@attribute MWC01 numeric
@attribute nBO numeric
@attribute piPC01 numeric
@attribute Psi_e_0 numeric
@attribute Psi_i_1 numeric
@attribute Psi_i_s numeric
@attribute Psi_i_t numeric
@attribute S0K numeric
@attribute SCBO numeric
@attribute SM08_AEA.dm. numeric
@attribute SM09_AEA.ri. numeric
@attribute SM15_AEA.bo. numeric
@attribute SPI numeric
@attribute SpMAD_AEA.ed. numeric
@attribute SpMax1_Bh.e. numeric
@attribute SpMax5_Bh.s. numeric
@attribute SpMax7_Bh.p. numeric
@attribute SpMax7_Bh.v. numeric
@attribute SpMax8_Bh.s. numeric
@attribute SRW02 numeric
@attribute TIC1 numeric
@attribute X1Kup numeric
@attribute X1MulPer numeric
@attribute X1Per numeric
@attribute X2 numeric
@attribute X4sol numeric
@attribute Xindex numeric
@attribute ATS3s numeric
@attribute ATS4s numeric
@attribute ATS5s numeric
@attribute Eig02_AEA.dm. numeric
@attribute Eig03_AEA.dm. numeric
@attribute Eig04_AEA.bo. numeric
@attribute Eig04_AEA.ri. numeric
@attribute Eig04_EA numeric
@attribute Eig04_EA.ri. numeric
@attribute Eig06_AEA.dm. numeric
@attribute MAXDP numeric
@attribute MPC03 numeric
@attribute MPC04 numeric
@attribute MPC07 numeric
@attribute MPC08 numeric
@attribute MPC09 numeric
@attribute MWC04 numeric
@attribute MWC05 numeric
@attribute MWC06 numeric
@attribute MWC07 numeric
@attribute MWC08 numeric
@attribute MWC09 numeric
@attribute MWC10 numeric
@attribute piID numeric
@attribute piPC03 numeric
@attribute piPC04 numeric
@attribute Pol numeric
@attribute SdO numeric
@attribute SM02_AEA.ed. numeric
@attribute SM02_EA.ed. numeric
@attribute SM02_EA.ri. numeric
@attribute SM03_AEA.ed. numeric
@attribute SM04_AEA.ed. numeric
@attribute SM04_EA numeric
@attribute SM04_EA.ed. numeric
@attribute SM04_EA.ri. numeric
@attribute SM05_AEA.ed. numeric
@attribute SM06_AEA.bo. numeric
@attribute SM06_EA numeric
@attribute SM06_EA.bo. numeric
@attribute SM06_EA.ri. numeric
@attribute SM07_AEA.bo. numeric
@attribute SM08_AEA.bo. numeric
@attribute SM08_EA.ri. numeric
@attribute SM10_EA.ri. numeric
@attribute SM11_EA.ri. numeric
@attribute SM12_AEA.bo. numeric
@attribute SM12_EA.ri. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_EA.ri. numeric
@attribute SpDiam_AEA.ed. numeric
@attribute SRW06 numeric
@attribute pXC50 numeric

@data
{1 0.748,2 2.778,3 5.906,4 6.32,5 6.721,6 7.023,7 7.349,8 1.124,9 -2.21,10 -2.25,11 -2.22,12 1,13 1,16 5,19 3,20 1,21 2,22 3.819,23 1.437,24 2.914,25 0.451,26 0.961,27 1.085,28 0.981,29 2.625,30 -0.08,31 0.093,32 0.975,33 4,35 0.204,37 0.479,38 0.346,39 0.237,40 4.338,41 0.158,42 5.05,43 0.104,44 2.914,45 5.77,46 0.068,47 8.593,48 5.819,49 5.314,50 7.48,51 3.819,52 1.437,53 0.548,54 0.021,55 0.707,56 7.404,57 0.271,58 94.523,59 5.142,60 3.851,61 4.059,62 3.306,63 17.137,64 17.137,65 17.137,66 17.137,67 17.137,68 15.977,69 17.575,70 14.251,71 14.251,72 14.251,73 14.251,74 14.251,75 12.223,76 14.962,77 3.997,78 59.5,79 3.226,80 2.898,81 2.354,82 1.832,83 1.822,84 2.055,85 1.682,86 -0.238,87 -0.267,88 -0.651,89 -0.221,90 18,91 29.681,92 0.486,93 1.699,94 4.668,95 8.135,96 3.401,97 3.401,98 29,99 3.584,100 9.792,101 15.393,102 69.667,104 118.211,105 35,106 -0.238,107 -0.651,108 1.822,109 15.497,110 1.642,111 4.077,112 5.049,113 2.748,114 2.765,115 4.215,116 4.078,117 177.83,118 8.209,119 8.079,120 6.576,121 11.937,122 8.513,123 0.36,124 6.018,125 6.291,126 6.215,127 3.551,128 3.301,129 3.681,130 3.426,131 2.472,132 2.36,133 2.484,134 6.952,135 4.159,136 4.511,137 5.278,138 5.403,139 5.557,140 6.819,141 7.743,142 8.681,143 9.615,144 10.557,145 11.496,146 12.439,147 9.667,148 4.76,149 5.331,150 51,151 23.961,152 5.927,153 6.843,154 4.399,155 7.556,156 9.285,157 6.184,158 11.115,159 6.019,160 11.07,161 10.233,162 8.187,163 9.523,164 7.96,165 11.661,166 13.11,167 10.091,168 12.327,169 13.449,170 2.472,171 14.622,172 15.776,173 16.951,174 18.121,175 6.579,176 7.054,177 4.523}
{0 CHEMBL1472699,1 1.981,2 0.16,3 1.386,8 0.108,9 1.23,10 1.02,11 0.7,14 1,15 1,17 1,18 1,22 3.727,23 2.374,24 -0.591,25 0.578,26 0.389,27 0.653,28 0.573,29 0.375,30 -0.216,31 -0.33,32 -2.465,33 1,34 1,35 0.092,36 1,37 4.173,38 5.985,39 7.75,40 8.666,41 9.496,42 10.384,43 11.233,44 -0.591,45 12.108,46 12.965,47 5.066,48 5.374,49 4.375,50 6.351,51 3.727,52 2.374,53 0.792,54 0.185,55 0.922,56 4.9,57 0.376,58 25.248,59 4.11,60 2.492,61 2.463,62 2.25,63 4.906,64 4.906,65 4.906,66 4.906,67 4.906,68 4.723,69 4.927,70 3.373,71 3.373,72 3.373,73 3.373,74 3.373,75 3.081,76 3.414,77 2.741,78 18,79 -0.39,80 -0.458,81 -1.554,82 -1.383,83 -1.776,84 -1.912,85 -1.782,90 4.75,91 9.778,92 0.216,93 1.3,94 2.967,95 4.636,96 2.079,97 2.079,98 7,99 2.197,100 2.933,101 3.783,102 24.75,103 0.026,104 24,105 8,108 -1.776,109 5.197,110 1.46,111 3.693,112 3.313,113 1.144,114 0.909,115 1.116,116 2.708,117 51.977,118 2.293,119 1.997,120 1.698,121 3.01,122 1.577,123 1.19,124 4.905,125 4.66,126 4.03,127 2.086,128 1.043,129 0.481,130 0.388,131 -0.589,132 -0.573,133 -0.815,134 2.974,135 2.079,136 1.609,140 4.844,141 5.557,142 6.29,143 7.013,144 7.745,145 8.472,146 9.202,147 3.784,148 2.303,149 1.792,150 7,151 9.974,152 4.078,153 4.691,154 2.805,155 5.572,156 7.185,157 4.234,158 8.292,159 4.174,160 8.855,161 8.166,162 5.964,163 6.678,164 5.865,165 9.473,166 10.793,167 7.684,168 9.554,169 10.464,170 -0.589,171 11.445,172 12.377,173 13.343,174 14.287,175 5.505,176 5.176,177 3.222}
{0 CHEMBL1950173,1 0.7,2 0.662,3 4.839,4 4.834,5 4.983,6 5.262,7 5.571,8 0.596,9 -3.77,10 -3.73,11 -3.55,12 1,13 3,16 6,19 7,20 2,21 3,22 3.733,23 2.341,24 2.7,25 0.469,26 0.821,27 1.483,28 1.538,29 0.875,30 -0.051,31 0.067,32 2.538,33 2,35 0.137,37 4.112,38 5.889,39 7.625,40 8.592,41 9.342,42 10.251,43 11.051,44 2.7,45 11.93,46 12.755,47 9.595,48 5.733,49 4.704,50 7.433,51 3.733,52 2.341,53 0.59,54 0.03,55 0.649,56 6.632,57 0.329,58 79.618,59 4.942,60 3.45,61 3.48,62 3.101,63 13.767,64 13.767,65 13.767,66 13.767,67 13.767,68 12.408,69 14.178,70 10.309,71 10.309,72 10.309,73 10.309,74 10.309,75 8.247,76 10.895,77 3.74,78 47.333,79 2.5,80 2.081,81 1.5,82 1.066,83 1,84 1.21,85 1,86 -1,87 -1.366,88 -2.791,89 -0.979,90 12.5,91 24.352,92 0.254,93 1.634,94 4.36,95 7.486,96 3.091,97 3.091,98 21,99 3.332,100 7.724,101 10.403,102 57.444,104 88.239,105 27,106 -1,107 -2.791,108 1,109 13.046,110 1.465,111 3.919,112 4.674,113 2.727,114 2.715,115 3.866,116 3.761,117 141.367,118 6.419,119 6.252,120 5.205,121 8.554,122 4.427,123 0.564,124 5.62,125 5.603,126 5.54,127 3.595,128 2.951,129 3.42,130 2.985,131 2.095,132 1.782,133 1.805,134 4.733,135 3.367,136 3.434,137 3.434,138 3.401,139 3.434,140 6.116,141 6.899,142 7.706,143 8.499,144 9.308,145 10.108,146 10.917,147 7.465,148 4.099,149 4.423,150 25,151 22.236,152 5.252,153 5.905,154 3.874,155 6.725,156 8.294,157 5.416,158 9.504,159 5.243,160 9.918,161 9.535,162 7.104,163 8.705,164 6.865,165 10.871,166 12.22,167 8.619,168 10.45,169 11.283,170 2.095,171 12.329,172 13.224,173 14.237,174 15.169,175 5.788,176 6.389,177 4.699}
{0 CHEMBL1950174,1 0.599,2 0.662,3 4.839,4 4.834,5 4.983,6 5.262,7 5.571,8 0.562,9 -3.89,10 -3.85,11 -3.65,12 1,13 3,16 6,19 7,20 2,21 3,22 3.733,23 2.341,24 2.7,25 0.498,26 0.755,27 1.578,28 1.6,29 0.875,30 -0.049,31 0.041,32 2.664,33 2,35 0.137,37 4.112,38 5.889,39 7.625,40 8.592,41 9.342,42 10.251,43 11.051,44 2.7,45 11.93,46 12.755,47 9.595,48 5.733,49 4.704,50 7.433,51 3.733,52 2.341,53 0.63,54 0.035,55 0.519,56 6.632,57 0.329,58 82.436,59 4.926,60 3.462,61 3.495,62 3.101,63 13.767,64 13.767,65 13.767,66 13.767,67 13.767,68 12.408,69 14.205,70 10.309,71 10.309,72 10.309,73 10.309,74 10.309,75 8.247,76 10.952,77 3.74,78 46.75,79 2.5,80 2.081,81 1.5,82 1.063,83 1,84 1.21,85 1,86 -1,87 -1.366,88 -2.791,89 -0.976,90 12.25,91 23.733,92 0.239,93 1.634,94 4.36,95 7.486,96 3.091,97 3.091,98 21,99 3.332,100 7.732,101 10.488,102 56.083,104 86.239,105 27,106 -1,107 -2.791,108 1,109 13.046,110 1.465,111 3.918,112 4.567,113 2.731,114 2.715,115 3.692,116 3.761,117 141.367,118 6.438,119 6.252,120 5.205,121 8.554,122 4.594,123 0.564,124 5.59,125 5.585,126 5.527,127 3.595,128 2.922,129 3.42,130 2.971,131 2.095,132 1.725,133 1.805,134 4.746,135 3.367,136 3.434,137 3.434,138 3.401,139 3.434,140 6.116,141 6.899,142 7.706,143 8.499,144 9.308,145 10.108,146 10.917,147 7.465,148 4.099,149 4.423,150 25,151 22.258,152 5.252,153 5.905,154 3.865,155 6.725,156 8.294,157 5.416,158 9.504,159 5.231,160 9.918,161 9.535,162 7.104,163 8.705,164 6.852,165 10.871,166 12.22,167 8.607,168 10.438,169 11.269,170 2.095,171 12.316,172 13.211,173 14.224,174 15.156,175 5.788,176 6.389,177 4.678}
{0 CHEMBL1950176,1 0.832,2 0.662,3 4.839,4 4.834,5 4.983,6 5.262,7 5.571,8 0.484,9 -3.5,10 -3.48,11 -3.32,12 1,13 3,16 6,19 7,20 3,21 4,22 3.733,23 2.341,24 2.7,25 0.459,26 0.816,27 1.54,28 1.503,29 0.875,30 -0.029,31 0.083,32 2.27,33 2,35 0.137,37 4.112,38 5.889,39 7.625,40 8.592,41 9.342,42 10.251,43 11.051,44 2.7,45 11.93,46 12.755,47 9.595,48 5.733,49 4.708,50 7.433,51 3.733,52 2.341,53 0.584,54 0.03,55 0.856,56 6.632,57 0.329,58 79.855,59 4.96,60 3.476,61 3.521,62 3.101,63 13.767,64 13.767,65 13.767,66 13.767,67 13.767,68 12.408,69 14.041,70 10.309,71 10.309,72 10.309,73 10.309,74 10.309,75 8.247,76 10.618,77 3.74,78 47,79 2.5,80 2.085,81 1.5,82 1.073,83 1,84 1.21,85 1,86 -1,87 -1.366,88 -2.791,89 -1,90 12.25,91 24.567,92 0.26,93 1.634,94 4.36,95 7.486,96 3.091,97 3.091,98 21,99 3.332,100 7.745,101 10.569,102 55.333,104 88.239,105 27,106 -1,107 -2.791,108 1,109 13.046,110 1.465,111 3.937,112 4.566,113 2.735,114 2.715,115 3.773,116 3.761,117 146.357,118 6.7,119 6.495,120 5.463,121 8.554,122 4.26,123 0.564,124 5.618,125 5.64,126 5.562,127 3.595,128 2.767,129 3.42,130 3.077,131 2.095,132 2.054,133 1.805,134 4.754,135 3.367,136 3.434,137 3.434,138 3.401,139 3.434,140 6.116,141 6.899,142 7.706,143 8.499,144 9.308,145 10.108,146 10.917,147 7.465,148 4.099,149 4.423,150 25,151 22.27,152 5.252,153 5.905,154 3.922,155 6.725,156 8.294,157 5.416,158 9.504,159 5.325,160 9.918,161 9.535,162 7.104,163 8.705,164 6.972,165 10.871,166 12.22,167 8.744,168 10.587,169 11.437,170 2.095,171 12.475,172 13.381,173 14.39,174 15.328,175 5.788,176 6.389,177 4.481}
{0 CHEMBL1950177,1 0.863,2 0.702,3 4.891,4 4.96,5 5.123,6 5.33,7 5.669,8 0.61,9 -3.01,10 -3.01,11 -2.9,12 1,13 3,16 8,19 7,20 2,21 3,22 3.733,23 2.341,24 2.707,25 0.453,26 0.86,27 1.248,28 1.406,29 0.875,30 -0.047,31 0.063,32 1.779,33 2,35 0.142,37 4.112,38 5.889,39 7.625,40 8.592,41 9.342,42 10.251,43 11.051,44 2.707,45 11.93,46 12.755,47 11.315,48 5.733,49 4.707,50 7.433,51 3.733,52 2.341,53 0.576,54 0.027,55 0.825,56 6.65,57 0.323,58 81.277,59 5.024,60 3.482,61 3.535,62 3.145,63 14.637,64 14.637,65 14.637,66 14.637,67 14.637,68 13.331,69 15.09,70 10.736,71 10.736,72 10.736,73 10.736,74 10.736,75 8.67,76 11.237,77 3.786,78 50,79 2.5,80 2.089,81 1.5,82 1.077,83 1,84 1.216,85 1,86 -1,87 -1.298,88 -2,89 -0.966,90 13.25,91 26.033,92 0.251,93 1.647,94 4.426,95 7.615,96 3.135,97 3.135,98 22,99 3.367,100 8.097,101 10.813,102 58.833,104 94.107,105 28,106 -1,107 -2,108 1,109 13.563,110 1.465,111 3.926,112 4.655,113 2.735,114 2.715,115 3.881,116 3.807,117 151.174,118 6.771,119 6.594,120 5.531,121 8.723,122 4.571,123 0.556,124 5.653,125 5.68,126 5.63,127 3.595,128 2.882,129 3.477,130 3.117,131 2.178,132 2.035,133 1.805,134 4.78,135 3.434,136 3.497,137 3.555,138 3.466,139 3.555,140 6.163,141 6.952,142 7.76,143 8.558,144 9.369,145 10.173,146 10.985,147 7.597,148 4.147,149 4.476,150 27,151 22.313,152 5.293,153 5.953,154 3.932,155 6.77,156 8.343,157 5.46,158 9.572,159 5.32,160 9.971,161 9.56,162 7.154,163 8.73,164 6.956,165 10.898,166 12.25,167 8.719,168 10.556,169 11.399,170 2.178,171 12.438,172 13.34,173 14.349,174 15.285,175 5.788,176 6.431,177 4.367}
{0 CHEMBL1950178,1 0.7,2 0.662,3 4.802,4 4.856,5 4.987,6 5.268,7 5.472,8 0.622,9 -3.77,10 -3.73,11 -3.55,12 1,13 3,16 6,19 6,20 4,21 5,22 3.733,23 2.341,24 2.555,25 0.469,26 0.822,27 1.582,28 1.585,29 1.125,30 -0.051,31 0.067,32 2.538,33 2,35 0.143,37 4.112,38 5.889,39 7.625,40 8.592,41 9.342,42 10.251,43 11.051,44 2.555,45 11.93,46 12.755,47 9.595,48 5.733,49 4.705,50 7.433,51 3.733,52 2.341,53 0.59,54 0.029,55 0.649,56 6.663,57 0.329,58 79.618,59 4.942,60 3.45,61 3.48,62 3.101,63 13.767,64 13.767,65 13.767,66 13.767,67 13.767,68 12.408,69 14.178,70 10.326,71 10.326,72 10.326,73 10.326,74 10.326,75 8.253,76 10.902,77 3.74,78 47.333,79 2.668,80 2.195,81 1.74,82 1.16,83 1.084,84 1.196,85 1.047,86 -1,87 -1.32,88 -2,89 -0.972,90 12.5,91 24.352,92 0.254,93 1.635,94 4.362,95 7.492,96 3.091,97 3.091,98 21,99 3.332,100 7.726,101 10.403,102 57.444,104 90.239,105 27,106 -1,107 -2,108 1.084,109 12.964,110 1.464,111 3.92,112 4.662,113 2.721,114 2.751,115 3.901,116 3.761,117 141.367,118 6.419,119 6.251,120 5.206,121 8.566,122 4.733,123 0.571,124 5.614,125 5.621,126 5.573,127 3.595,128 2.986,129 3.312,130 2.884,131 1.99,132 1.713,133 1.805,134 4.741,135 3.367,136 3.466,137 3.466,138 3.401,139 3.367,140 6.12,141 6.901,142 7.714,143 8.504,144 9.32,145 10.116,146 10.932,147 7.475,148 4.099,149 4.45,150 25,151 22.248,152 5.252,153 5.911,154 3.874,155 6.725,156 8.295,157 5.416,158 9.529,159 5.243,160 9.92,161 9.536,162 7.109,163 8.71,164 6.867,165 10.873,166 12.224,167 8.626,168 10.462,169 11.298,170 1.99,171 12.344,172 13.242,173 14.254,174 15.188,175 5.789,176 6.389,177 4.699}
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