@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3240 @attribute molecule_id {CHEMBL1162087,CHEMBL1162088,CHEMBL1162089,CHEMBL257975,CHEMBL260987,CHEMBL261860,CHEMBL39295,CHEMBL402001,CHEMBL406598,CHEMBL43417,CHEMBL43689,CHEMBL448108} @attribute AAC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR 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 ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1v numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2v numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC3v numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4v numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5v numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6v numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7v numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BID numeric @attribute C.024 numeric @attribute C.040 numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_09_DA 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.bo. numeric @attribute Chi0_EA.dm. 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.bo. numeric @attribute Chi1_EA.dm. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CIC0 numeric @attribute CID numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr06 numeric @attribute DELS numeric @attribute DLS_04 numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_EA.ri. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig09_EA.dm. numeric @attribute Eig10_AEA.bo. numeric @attribute Eig10_EA.bo. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig11_EA.bo. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig12_AEA.dm. numeric @attribute Eig12_EA.bo. numeric @attribute Eig12_EA.ri. numeric @attribute Eig13_AEA.bo. numeric @attribute Eig13_AEA.dm. numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.dm. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.dm. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.dm. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_B numeric @attribute Eta_B_A numeric @attribute Eta_beta numeric @attribute Eta_betaS numeric @attribute Eta_betaS_A numeric @attribute Eta_C numeric @attribute Eta_epsi numeric @attribute Eta_epsi_A numeric @attribute Eta_F numeric @attribute Eta_F_A numeric @attribute Eta_FL numeric @attribute Eta_L numeric @attribute Eta_sh_p numeric @attribute Eta_sh_y numeric @attribute GATS2i numeric @attribute GATS2s numeric @attribute GATS3e numeric @attribute GATS3m numeric @attribute GATS3s numeric @attribute GATS4i numeric @attribute GATS6e numeric @attribute GATS6i numeric @attribute GATS7i numeric @attribute GATS7p numeric @attribute GATS7v numeric @attribute GATS8e numeric @attribute GATS8p numeric @attribute GATS8s numeric @attribute GATS8v numeric @attribute GGI1 numeric @attribute GGI10 numeric @attribute GGI2 numeric @attribute GGI3 numeric @attribute GGI4 numeric @attribute GGI5 numeric @attribute GGI7 numeric @attribute GGI8 numeric @attribute GGI9 numeric @attribute GMTI numeric @attribute GMTIV numeric @attribute HDcpx numeric @attribute HNar numeric @attribute IAC numeric @attribute IC0 numeric @attribute IC3 numeric @attribute IC4 numeric @attribute IC5 numeric @attribute IDDE numeric @attribute IDDM numeric @attribute IDET numeric @attribute IDM numeric @attribute IDMT numeric @attribute ISIZ numeric @attribute IVDM numeric @attribute JGI1 numeric @attribute JGI2 numeric @attribute JGI3 numeric @attribute JGI6 numeric @attribute JGI7 numeric @attribute JGT numeric @attribute LPRS numeric @attribute MATS1i numeric @attribute pXC50 numeric @data {1 1.733,2 -11.589,3 134.3,4 247.755,6 5.147,7 5.237,8 4.802,9 4.436,10 6.33,11 4.474,12 5.754,13 5.869,14 5.145,15 4.834,16 7.17,17 4.87,18 6.131,19 6.291,20 5.316,21 5.05,22 7.494,23 5.068,24 6.239,25 6.416,26 5.353,27 5.13,28 7.55,29 5.137,30 6.313,31 6.497,32 5.445,33 5.206,34 7.665,35 5.197,36 6.344,37 6.519,38 5.526,39 5.304,40 7.678,41 5.297,42 6.48,43 6.661,44 5.598,45 5.388,46 7.861,47 5.385,48 6.572,49 6.771,50 5.59,51 5.427,52 7.974,53 5.402,54 1.832,55 41.54,56 13.772,57 16.51,58 2.731,59 72.852,60 21.996,61 28.368,62 3.377,63 116.14,64 27.992,65 38.68,66 3.655,67 130.9,68 29.956,69 43.018,70 3.941,71 145.2,72 33.117,73 46.872,74 4.377,75 148.031,76 36.478,77 50.388,78 4.789,79 165.743,80 39.048,81 56.608,82 4.973,83 188.139,84 41.524,85 61.103,86 805,87 120,88 0.236,89 4.383,91 4,92 2,93 12,94 3,95 1,96 17,98 6,100 8,101 2,102 1,103 18,104 14,105 21479,106 49.816,107 49.816,108 49.816,109 49.816,110 49.816,111 48.751,112 48.898,113 28.179,114 50.721,115 39.995,116 39.995,117 39.995,118 39.995,119 39.995,120 38.14,121 48.896,122 13.021,123 41.807,124 5.515,125 5.055,126 3748,127 8.124,128 1293.55,129 248.866,130 0.6,131 191.833,132 1828,133 4.179,134 3.087,135 3.087,136 3.487,137 3.483,138 3.47,139 0.532,140 3.499,141 2.617,142 3.493,143 2.945,144 2.499,145 3.459,146 2.94,147 2.496,148 2.22,149 3.342,150 2.866,151 2.351,152 0.38,153 2.212,154 3.335,155 2.863,156 3.114,157 2.137,158 2.343,159 0.248,160 2.114,161 3.175,162 2.598,163 3.049,164 2.109,165 2.183,166 0.088,167 1.962,168 34.667,169 0.439,170 3.015,171 0.038,172 62.5,173 53.5,174 0.677,175 143.488,176 103.333,177 0.68,178 103.05,179 1.304,180 12.742,181 24.002,182 0.278,183 0.418,184 1.456,185 0.708,186 0.983,187 0.946,188 0.879,189 1.109,190 0.946,191 1.121,192 1.162,193 0.981,194 1.078,195 0.938,196 0.807,197 0.92,198 0.98,199 22,200 1.33,201 11.778,202 7.5,203 7.022,204 4.125,205 3.073,206 2.15,207 1.914,208 147702,209 592308,210 1.955,211 1.657,212 263.341,213 1.733,214 5.72,215 6.101,216 6.273,217 5.93,218 6.278,219 14380.5,220 11.34,221 409803,222 1101.69,223 6.163,224 0.268,225 0.098,226 0.055,227 0.022,228 0.017,229 0.57,230 537.255,231 -0.093,232 4.699} {0 CHEMBL1162088,1 1.73,2 -11.567,3 133.805,4 257.199,6 5.177,7 5.266,8 4.832,9 4.471,10 6.361,11 4.509,12 5.784,13 5.901,14 5.175,15 4.864,16 7.201,17 4.899,18 6.156,19 6.316,20 5.337,21 5.077,22 7.521,23 5.096,24 6.263,25 6.44,26 5.372,27 5.161,28 7.569,29 5.165,30 6.34,31 6.526,32 5.462,33 5.236,34 7.683,35 5.224,36 6.37,37 6.547,38 5.542,39 5.332,40 7.695,41 5.321,42 6.503,43 6.686,44 5.617,45 5.414,46 7.871,47 5.409,48 6.593,49 6.793,50 5.623,51 5.455,52 7.991,53 5.432,54 1.905,55 42.227,56 14.268,57 17.037,58 2.836,59 74.812,60 22.627,61 29.177,62 3.502,63 118.662,64 28.705,65 39.393,66 3.8,67 133.558,68 31.096,69 44.326,70 4.094,71 148.871,72 34.388,73 48.507,74 4.531,75 151.654,76 37.753,77 51.985,78 4.959,79 169.379,80 40.319,81 58.204,82 5.171,83 191.629,84 42.744,85 62.679,86 862,87 124,88 0.234,89 4.42,91 5,92 2,93 13,94 4,95 1,96 17,98 7,99 1,100 9,101 2,102 2,103 19,104 15,105 24756,106 51.515,107 51.515,108 51.515,109 51.515,110 51.515,111 50.243,112 52.575,113 29.144,114 52.43,115 41.512,116 41.512,117 41.512,118 41.512,119 41.512,120 39.337,121 53.655,122 13.545,123 43.325,124 5.565,125 5.092,126 3875,127 8.367,128 1352.17,129 256.657,130 0.6,131 198.833,132 1893,133 4.179,134 3.087,135 3.087,136 3.514,137 3.487,138 3.483,139 1.392,140 3.55,141 2.71,142 3.499,143 3.147,144 2.617,145 3.493,146 2.945,147 2.499,148 2.228,149 3.459,150 2.94,151 2.496,152 0.532,153 2.22,154 3.342,155 2.866,156 3.237,157 2.233,158 2.351,159 0.38,160 2.212,161 3.335,162 2.863,163 3.114,164 2.137,165 2.343,166 0.248,167 2.113,168 36,169 0.439,170 3.159,171 0.039,172 66,173 55.5,174 0.677,175 150.035,176 106.8,177 0.68,178 109.42,179 1.334,180 13.514,181 24.585,182 0.28,183 0.417,184 1.451,185 0.692,186 1.006,187 0.97,188 0.905,189 1.109,190 0.939,191 1.113,192 1.156,193 0.979,194 1.072,195 0.928,196 0.81,197 0.905,198 0.971,199 23,200 1.413,201 12,202 7.625,203 7.102,204 4.181,205 3.135,206 2.249,207 1.954,208 161213,209 648370,210 1.964,211 1.657,212 271.542,213 1.73,214 5.734,215 6.129,216 6.333,217 6.022,218 6.331,219 15495.7,220 11.459,221 453322,222 1145.26,223 6.217,224 0.271,225 0.097,226 0.054,227 0.022,228 0.017,229 0.569,230 561.974,231 -0.125,232 5.745} {0 CHEMBL1162089,1 1.741,2 -10.65,3 113.416,4 282.072,5 0.065,6 5.233,7 5.324,8 4.89,9 4.553,10 6.423,11 4.587,12 5.83,13 5.944,14 5.235,15 4.95,16 7.238,17 4.98,18 6.202,19 6.362,20 5.402,21 5.158,22 7.561,23 5.172,24 6.315,25 6.492,26 5.432,27 5.225,28 7.635,29 5.229,30 6.385,31 6.571,32 5.501,33 5.29,34 7.726,35 5.277,36 6.409,37 6.588,38 5.571,39 5.384,40 7.721,41 5.367,42 6.54,43 6.725,44 5.644,45 5.465,46 7.892,47 5.453,48 6.628,49 6.83,50 5.649,51 5.505,52 8.01,53 5.474,54 2.092,55 43.575,56 15.371,57 17.91,58 3.147,59 76.444,60 24.659,61 30.934,62 3.907,63 122.115,64 31.37,65 42.145,66 4.197,67 139.02,68 33.471,69 46.666,70 4.451,71 154.439,72 36.574,73 50.582,74 4.887,75 156.246,76 40.376,77 54.43,78 5.357,79 174.678,80 43.378,81 61.192,82 5.586,83 197.416,84 45.948,85 65.936,86 834,87 134,88 0.232,89 4.49,90 4,91 5,92 6,93 13,94 6,95 5,96 17,97 2,98 9,99 1,100 10,101 2,102 3,103 19,104 15,105 32008,106 55.791,107 55.791,108 55.791,109 55.791,110 55.791,111 53.83,112 56.418,113 31.593,114 56.734,115 44.94,116 44.94,117 44.94,118 44.94,119 44.94,120 41.758,121 58.033,122 14.658,123 46.793,124 5.634,125 5.167,126 4204,127 8.426,128 1860.06,129 267.072,130 0.6,131 211.333,132 2036,133 4.179,134 3.087,135 3.087,136 3.583,137 3.487,138 3.483,139 1.058,140 3.805,141 2.935,142 3.499,143 3.147,144 2.66,145 3.493,146 2.945,147 2.617,148 2.346,149 3.459,150 2.94,151 2.499,152 0.532,153 2.22,154 3.423,155 2.866,156 3.272,157 2.313,158 2.496,159 0.38,160 2.212,161 3.342,162 2.863,163 3.114,164 2.137,165 2.351,166 0.248,167 2.114,168 38.9,169 0.442,170 3.262,171 0.037,172 76.25,173 59.25,174 0.673,175 158.079,176 112.3,177 0.677,178 124.957,179 1.42,180 15.584,181 25.498,182 0.256,183 0.411,184 1.41,185 0.697,186 0.986,187 0.955,188 0.885,189 1.1,190 0.952,191 1.083,192 1.123,193 0.977,194 1.069,195 0.935,196 0.813,197 0.915,198 0.972,199 23.5,200 1.483,201 13.111,202 8.375,203 7.404,204 4.333,205 3.148,206 2.257,207 2.02,208 198442,209 766386,210 1.98,211 1.687,212 288.955,213 1.741,214 5.964,215 6.325,216 6.482,217 6.093,218 6.432,219 17904.6,220 11.676,221 554719,222 1224.26,223 6.327,224 0.255,225 0.098,226 0.055,227 0.022,228 0.017,229 0.553,230 612.906,231 -0.069,232 7.046} {0 CHEMBL257975,1 1.681,2 -3.324,3 11.047,4 47.065,6 3.534,7 3.589,8 3.412,9 2.811,10 4.792,11 2.855,12 4.104,13 4.159,14 3.644,15 3.149,16 5.872,17 3.21,18 4.427,19 4.56,20 3.647,21 3.293,22 5.988,23 3.313,24 4.45,25 4.62,26 3.498,27 3.202,28 5.926,29 3.179,30 4.286,31 4.488,32 3.405,33 3.012,34 5.787,35 2.926,36 3.938,37 4.107,38 3.328,39 2.769,40 5.626,41 2.715,42 3.751,43 3.862,44 3.066,45 2.418,46 5.842,47 2.456,48 3.421,49 3.602,50 2.105,51 1.838,52 5.325,53 1.83,54 0.301,55 9.147,56 2.797,57 2.704,58 0.438,59 13.297,60 4.356,61 4.615,62 0.498,63 21.764,64 5.186,65 6.283,66 0.436,67 24.313,68 4.827,69 6.278,70 0.34,71 23.896,72 4.387,73 5.412,74 0.248,75 19.379,76 3.497,77 3.625,78 0.169,79 14.737,80 2.3,81 2.469,82 0.089,83 10.257,84 1.164,85 1.677,86 53,87 24,88 0.342,89 2.852,93 5,96 2,101 1,103 1,105 262,106 9.5,107 9.5,108 9.5,109 9.5,110 9.5,111 9.292,112 7.67,113 5.217,114 9.67,115 7.794,116 7.794,117 7.794,118 7.794,119 7.794,120 7.423,121 6.654,122 2.435,123 8.168,124 3.177,125 3.456,126 196,127 3.24,128 56.186,129 45.078,130 0.8,131 40.667,132 103,133 4.124,134 3.083,135 2.956,136 1.085,137 1.032,138 -0.068,141 -1.208,142 -0.217,143 -1,144 -1.266,145 -0.267,146 -1,147 -1.455,148 -1.165,149 -0.483,150 -1.074,151 -1.581,153 -1.399,154 -0.592,155 -1.298,156 -0.659,157 -1.592,158 -1.631,160 -1.488,161 -0.909,162 -1.63,163 -0.978,164 -1.916,165 -1.977,167 -1.78,168 7,169 0.438,170 0.779,171 0.049,172 12.25,173 10.75,174 0.672,175 14.542,176 21.8,177 0.752,178 11.315,179 0.707,180 2.538,181 4.683,182 0.333,183 0.357,184 1.403,185 0.683,186 0.942,187 0.946,188 0.85,189 1.029,190 1.027,191 0.968,192 0.979,193 1.428,194 1.088,195 1.259,196 0.525,197 1.483,198 0.888,199 5.5,201 2.667,202 1.438,203 1.236,204 0.535,205 0.177,208 1530,209 8977,210 1.553,211 1.536,212 48.737,213 1.681,214 4.349,215 4.582,216 4.651,217 3.328,218 3.974,219 341.876,220 6.701,221 2968.45,222 140.881,223 3.82,224 0.344,225 0.111,226 0.063,227 0.03,228 0.018,229 0.676,230 63.93,231 -0.099,232 5} {0 CHEMBL260987,1 1.576,2 -1.72,3 2.958,4 147.981,6 4.618,7 4.708,8 4.319,9 3.97,10 5.679,11 3.953,12 5.247,13 5.373,14 4.546,15 4.343,16 6.692,17 4.313,18 5.583,19 5.784,20 4.588,21 4.509,22 6.815,23 4.439,24 5.636,25 5.854,26 4.541,27 4.508,28 6.786,29 4.419,30 5.602,31 5.831,32 4.552,33 4.501,34 6.731,35 4.379,36 5.543,37 5.766,38 4.567,39 4.494,40 6.77,41 4.376,42 5.584,43 5.808,44 4.482,45 4.448,46 6.897,47 4.336,48 5.501,49 5.747,50 4.238,51 4.379,52 6.702,53 4.229,54 1.084,55 29.992,56 9.588,57 11.231,58 1.628,59 48.697,60 15.155,61 18.98,62 1.951,63 71.746,64 18.627,65 25.299,66 1.951,67 77.5,68 18.672,69 25.939,70 1.915,71 77.198,72 19.182,73 25.729,74 1.892,75 75.856,76 19.166,77 25.142,78 1.829,79 76.393,80 18.151,81 24.81,82 1.713,83 70.54,84 17.458,85 23.802,86 157,87 62,88 0.24,89 3.809,92 9,93 8,95 8,96 6,97 7,98 4,99 6,100 4,102 5,103 2,105 4768,106 27.932,107 27.932,108 27.932,109 27.932,110 27.932,111 27.517,112 19.022,113 16.68,114 28.39,115 22.124,116 22.124,117 22.124,118 22.124,119 22.124,120 21.383,121 16.403,122 7.994,123 23.046,124 4.948,125 4.473,126 1952,127 5.916,128 391.582,129 104.435,130 0.6,131 105.333,132 964,133 4.131,134 3.084,135 3.084,136 2.832,137 2.575,138 2.575,140 2.791,141 1.791,142 2.575,143 1.84,144 1.575,145 2.318,146 1.641,147 1.318,148 1.243,149 2.091,150 1.521,151 1.086,153 0.988,154 1.986,155 1.455,156 1.881,157 0.964,158 0.972,160 0.874,161 1.867,162 1.262,163 1.769,164 0.846,165 0.854,167 0.771,168 20,169 0.455,170 1.482,171 0.034,172 31.5,173 28.5,174 0.648,175 61.751,176 58.6,177 0.637,178 32.094,179 0.729,180 5.443,181 15.161,182 0.2,183 0.25,184 1.378,185 0.583,186 0.839,187 0.871,188 0.734,189 1.003,190 0.822,191 1.109,192 0.958,193 0.898,194 1.014,195 0.835,196 0.908,197 0.785,198 1.004,199 10.5,200 0.223,201 5.111,202 3,203 2.791,204 1.528,205 0.785,206 0.337,207 0.271,208 42345,209 162655,210 1.811,211 1.703,212 144.992,213 1.576,214 4.491,215 4.839,216 5.045,217 4.152,218 5.439,219 4372.7,220 9.554,221 100550,222 600.168,223 5.341,224 0.233,225 0.082,226 0.048,227 0.02,228 0.015,229 0.498,230 270.875,231 -0.107,232 5.432} {0 CHEMBL261860,1 1.617,2 -3.545,3 12.564,4 129.577,6 4.497,7 4.577,8 4.255,9 3.827,10 5.604,11 3.829,12 5.12,13 5.227,14 4.487,15 4.194,16 6.645,17 4.192,18 5.45,19 5.63,20 4.531,21 4.362,22 6.76,23 4.322,24 5.51,25 5.71,26 4.481,27 4.361,28 6.729,29 4.3,30 5.471,31 5.684,32 4.493,33 4.352,34 6.67,35 4.255,36 5.404,37 5.608,38 4.509,39 4.344,40 6.712,41 4.252,42 5.451,43 5.657,44 4.419,45 4.291,46 6.846,47 4.205,48 5.355,49 5.586,50 4.156,51 4.21,52 6.64,53 4.083,54 0.924,55 25.889,56 8.245,57 9.192,58 1.375,59 41.843,60 12.947,61 15.561,62 1.645,63 62.834,64 15.9,65 20.951,66 1.64,67 69.013,68 15.953,69 21.638,70 1.606,71 69.028,72 16.458,73 21.485,74 1.584,75 67.406,76 16.447,77 20.866,78 1.519,79 68.218,80 15.432,81 20.562,82 1.404,83 63.149,84 14.737,85 19.61,86 157,87 58,88 0.254,89 3.716,92 5,93 8,95 4,96 6,97 3,98 4,99 2,100 4,102 1,103 2,105 3460,106 25.104,107 25.104,108 25.104,109 25.104,110 25.104,111 24.689,112 19.022,113 14.68,114 25.561,115 20.124,116 20.124,117 20.124,118 20.124,119 20.124,120 19.383,121 16.403,122 6.994,123 21.046,124 4.705,125 4.378,126 1508,127 5.568,128 343.331,129 103.386,130 0.6,131 97.333,132 746,133 4.131,134 3.084,135 3.084,136 2.832,137 2.575,138 2.575,140 2.625,141 1.625,142 2.29,143 1.701,144 1.289,145 2.05,146 1.528,147 1.041,148 0.93,149 1.954,150 1.459,151 0.938,153 0.838,154 1.755,155 1.219,156 1.64,157 0.735,158 0.741,160 0.657,161 1.469,162 1.077,163 1.353,164 0.447,165 0.45,167 0.4,168 18,169 0.45,170 1.482,171 0.037,172 29.5,173 26.5,174 0.663,175 53.414,176 53.4,177 0.667,178 31.584,179 0.79,180 5.443,181 13.161,182 0.222,183 0.278,184 1.36,185 0.604,186 0.88,187 0.889,188 0.766,189 1.005,190 0.866,191 1.13,192 0.952,193 0.89,194 1.02,195 0.885,196 0.904,197 0.828,198 1.007,199 10.5,200 0.223,201 5.111,202 3,203 2.791,204 1.528,205 0.785,206 0.337,207 0.271,208 29749,209 125099,210 1.791,211 1.678,212 129.38,213 1.617,214 4.653,215 4.922,216 4.972,217 3.846,218 5.301,219 3421.42,220 9.295,221 69246.2,222 505.754,223 5.192,224 0.256,225 0.088,226 0.051,227 0.021,228 0.017,229 0.542,230 236.219,231 -0.128,232 5.298} {0 CHEMBL39295,1 1.547,2 2.649,3 7.019,4 72.12,5 0.6,6 3.528,7 3.618,8 3.158,9 3.118,10 4.843,11 3.114,12 3.942,13 4.071,14 3.427,15 3.421,16 5.156,17 3.404,18 4.122,19 4.271,20 3.509,21 3.517,22 5.419,23 3.482,24 4.148,25 4.329,26 3.37,27 3.462,28 5.413,29 3.403,30 4.104,31 4.303,32 3.27,33 3.395,34 5.362,35 3.325,36 3.999,37 4.215,38 3.147,39 3.253,40 5.255,41 3.184,42 3.842,43 4.059,44 3.052,45 3.065,46 5.129,47 3.008,48 3.663,49 3.851,50 2.844,51 2.851,52 5.095,53 2.79,54 0.397,55 5.054,56 2.674,57 3.012,58 0.595,59 8.919,60 4.097,61 4.704,62 0.714,63 11.186,64 4.905,65 5.886,66 0.735,67 12.436,68 5.109,69 6.181,70 0.697,71 12.523,72 4.991,73 6.229,74 0.657,75 11.235,76 4.19,77 5.44,78 0.534,79 9.978,80 3.74,81 4.975,82 0.428,83 7.893,84 3.162,85 4.013,86 14,87 26,88 0.289,89 3.01,90 6,91 1,92 7,94 1,95 7,96 1,97 6,98 5,99 4,100 6,102 4,103 2,105 416,106 13.016,107 13.016,108 13.016,109 13.016,110 13.016,111 11.252,112 8.4,113 7.806,114 13.295,115 9.737,116 9.737,117 9.737,118 9.737,119 9.737,120 7.032,121 7.136,122 3.527,123 10.111,124 3.407,125 3.668,126 310,127 2.828,128 132.957,129 18.734,130 0.6,131 41,132 151,133 3.9,134 2.859,135 2.665,136 1.788,137 1.143,138 1,140 1.23,141 -0.116,142 0.797,143 -0.174,144 -0.748,145 0.586,146 -0.573,147 -1.14,148 -0.792,149 0.5,150 -0.652,151 -1.414,153 -0.945,154 0.412,155 -1,156 -0.05,157 -1,158 -1.5,160 -0.976,161 -0.049,162 -1.088,163 -0.462,164 -1.404,165 -1.927,167 -1.326,168 8.967,169 0.472,170 0.345,171 0.018,172 29,173 11.5,174 0.605,175 9.984,176 19.233,177 0.62,178 19.275,179 1.014,180 6.012,181 3.229,182 0.138,183 0.279,184 0.973,185 0.635,186 0.863,187 0.934,188 0.747,189 0.986,190 0.887,191 1.084,192 0.897,193 0.93,194 0.897,195 0.857,196 1.278,197 0.62,198 1.214,199 3.5,200 0.025,201 2,202 1.125,203 0.844,204 0.472,205 0.264,206 0.103,207 0.056,208 3028,209 9917,210 1.604,211 1.869,212 47.957,213 1.547,214 4.801,215 4.801,216 4.801,217 3.722,218 4.222,219 535.552,220 7.197,221 5325.82,222 153.58,223 4.178,224 0.175,225 0.077,226 0.042,227 0.017,228 0.016,229 0.416,230 82.407,231 -0.06,232 5.495} {0 CHEMBL402001,1 1.681,2 -3.324,3 11.047,4 47.065,6 3.534,7 3.589,8 3.412,9 2.811,10 4.792,11 2.855,12 4.104,13 4.159,14 3.644,15 3.149,16 5.872,17 3.21,18 4.427,19 4.56,20 3.647,21 3.293,22 5.988,23 3.313,24 4.45,25 4.62,26 3.498,27 3.202,28 5.926,29 3.179,30 4.286,31 4.488,32 3.405,33 3.012,34 5.787,35 2.926,36 3.938,37 4.107,38 3.328,39 2.769,40 5.626,41 2.715,42 3.751,43 3.862,44 3.066,45 2.418,46 5.842,47 2.456,48 3.421,49 3.602,50 2.105,51 1.838,52 5.325,53 1.83,54 0.301,55 9.147,56 2.797,57 2.704,58 0.438,59 13.297,60 4.356,61 4.615,62 0.498,63 21.764,64 5.186,65 6.283,66 0.436,67 24.313,68 4.827,69 6.278,70 0.34,71 23.896,72 4.387,73 5.412,74 0.248,75 19.379,76 3.497,77 3.625,78 0.169,79 14.737,80 2.3,81 2.469,82 0.089,83 10.257,84 1.164,85 1.677,86 53,87 24,88 0.342,89 2.852,93 5,96 2,101 1,103 1,105 262,106 9.5,107 9.5,108 9.5,109 9.5,110 9.5,111 9.292,112 7.67,113 5.217,114 9.67,115 7.794,116 7.794,117 7.794,118 7.794,119 7.794,120 7.423,121 6.654,122 2.435,123 8.168,124 3.177,125 3.456,126 196,127 3.24,128 56.186,129 45.078,130 0.8,131 40.667,132 103,133 4.124,134 3.083,135 2.956,136 1.085,137 1.032,138 -0.068,141 -1.208,142 -0.217,143 -1,144 -1.266,145 -0.267,146 -1,147 -1.455,148 -1.165,149 -0.483,150 -1.074,151 -1.581,153 -1.399,154 -0.592,155 -1.298,156 -0.659,157 -1.592,158 -1.631,160 -1.488,161 -0.909,162 -1.63,163 -0.978,164 -1.916,165 -1.977,167 -1.78,168 7,169 0.438,170 0.779,171 0.049,172 12.25,173 10.75,174 0.672,175 14.542,176 21.8,177 0.752,178 11.315,179 0.707,180 2.538,181 4.683,182 0.333,183 0.357,184 1.403,185 0.683,186 0.942,187 0.946,188 0.85,189 1.029,190 1.027,191 0.968,192 0.979,193 1.428,194 1.088,195 1.259,196 0.525,197 1.483,198 0.888,199 5.5,201 2.667,202 1.438,203 1.236,204 0.535,205 0.177,208 1530,209 8977,210 1.553,211 1.536,212 48.737,213 1.681,214 4.349,215 4.582,216 4.651,217 3.328,218 3.974,219 341.876,220 6.701,221 2968.45,222 140.881,223 3.82,224 0.344,225 0.111,226 0.063,227 0.03,228 0.018,229 0.676,230 63.93,231 -0.099,232 4.939} {0 CHEMBL406598,1 1.639,2 -4.457,3 19.865,4 120.375,6 4.43,7 4.504,8 4.221,9 3.747,10 5.565,11 3.76,12 5.051,13 5.146,14 4.456,15 4.11,16 6.621,17 4.125,18 5.375,19 5.542,20 4.501,21 4.28,22 6.731,23 4.258,24 5.44,25 5.629,26 4.449,27 4.278,28 6.699,29 4.234,30 5.399,31 5.601,32 4.462,33 4.269,34 6.639,35 4.186,36 5.326,37 5.519,38 4.479,39 4.26,40 6.682,41 4.183,42 5.377,43 5.572,44 4.387,45 4.207,46 6.824,47 4.135,48 5.267,49 5.49,50 4.11,51 4.127,52 6.596,53 4.007,54 0.843,55 23.736,56 7.575,57 8.161,58 1.248,59 38.223,60 11.844,61 13.819,62 1.491,63 57.984,64 14.537,65 18.716,66 1.484,67 64.412,68 14.595,69 19.431,70 1.452,71 64.654,72 15.097,73 19.315,74 1.429,75 62.851,76 15.089,77 18.676,78 1.372,79 63.929,80 14.145,81 18.47,82 1.271,83 58.453,84 13.605,85 17.83,86 157,87 56,88 0.261,89 3.667,92 3,93 8,95 2,96 6,97 1,98 4,100 4,103 2,105 2928,106 23.69,107 23.69,108 23.69,109 23.69,110 23.69,111 23.275,112 19.022,113 13.68,114 24.147,115 19.124,116 19.124,117 19.124,118 19.124,119 19.124,120 18.383,121 16.403,122 6.494,123 20.046,124 4.571,125 4.326,126 1304,127 5.385,128 318.802,129 102.665,130 0.6,131 93.333,132 646,133 4.131,134 3.084,135 3.084,136 2.832,137 2.575,138 2.575,140 2.469,141 1.469,142 2.112,143 1.6,144 1.107,145 1.984,146 1.499,147 0.97,148 0.862,149 1.831,150 1.368,151 0.814,153 0.716,154 1.509,155 1.081,156 1.383,157 0.487,158 0.491,160 0.431,161 1.299,162 1.076,163 1.171,164 0.297,165 0.297,167 0.252,168 17,169 0.447,170 1.482,171 0.039,172 28.5,173 25.5,174 0.671,175 49.329,176 50.8,177 0.686,178 31.331,179 0.825,180 5.443,181 12.161,182 0.235,183 0.294,184 1.349,185 0.618,186 0.908,187 0.903,188 0.788,189 1.006,190 0.895,191 1.144,192 0.925,193 0.874,194 1.021,195 0.856,196 0.935,197 0.839,198 1.044,199 10.5,200 0.207,201 5.111,202 3,203 2.791,204 1.528,205 0.785,206 0.337,207 0.251,208 24451,209 108233,210 1.78,211 1.664,212 121.265,213 1.639,214 4.649,215 4.831,216 4.885,217 3.892,218 5.226,219 2989.58,220 9.158,221 56383.7,222 459.5,223 5.112,224 0.269,225 0.091,226 0.053,227 0.022,228 0.017,229 0.565,230 219.089,231 -0.143,232 5.322} {0 CHEMBL43417,1 1.519,2 5.072,3 25.721,4 102.611,5 0.692,6 3.699,7 3.782,8 3.659,9 3.459,10 4.941,11 3.391,12 4.121,13 4.228,14 4.066,15 3.81,16 5.296,17 3.71,18 4.367,19 4.528,20 4.294,21 3.907,22 5.504,23 3.773,24 4.281,25 4.46,26 4.173,27 3.856,28 5.445,29 3.682,30 4.182,31 4.34,32 4.191,33 3.872,34 5.413,35 3.688,36 4.218,37 4.39,38 4.292,39 3.895,40 5.433,41 3.668,42 4.127,43 4.327,44 4.25,45 3.72,46 5.236,47 3.478,48 3.891,49 4.101,50 3.718,51 3.429,52 4.952,53 3.179,54 0.401,55 1.052,56 2.547,57 3.266,58 0.641,59 2.196,60 4.392,61 5.292,62 0.892,63 21.59,64 8.343,65 7.902,66 0.857,67 19.46,68 7.775,69 7.635,70 0.755,71 24.166,72 7.599,73 7.324,74 0.835,75 24.07,76 8.074,77 7.187,78 0.776,79 30.159,80 8.311,81 7.564,82 0.576,83 26.213,84 6.921,85 6.87,86 6,87 34,88 0.268,89 3.228,90 11,91 1,92 11,95 12,97 10,98 5,99 8,100 6,102 13,105 800,106 16.577,107 16.577,108 16.577,109 16.577,110 16.577,111 14.062,112 10.279,113 10.123,114 16.951,115 12.809,116 12.809,117 12.809,118 12.809,119 12.809,120 9.11,121 10.229,122 4.773,123 13.54,124 3.69,125 3.913,126 552,127 2.915,128 262.274,129 14.175,130 0.4,131 49.4,132 258,133 3.891,134 2.834,135 2.566,136 1.89,137 1.786,138 1.47,140 2.5,141 1.5,142 2.496,143 1,144 0.782,145 1.595,146 0.67,147 0.285,148 0.13,149 0.985,150 0.058,151 -0.481,153 -0.136,154 0.885,155 -0.038,156 0.352,157 -0.452,158 -0.566,160 -0.36,161 0.693,162 -0.543,163 0.168,164 -0.776,165 -1.106,167 -0.711,168 12.776,169 0.532,170 0.414,171 0.017,172 37.25,173 14.25,174 0.594,175 16.052,176 22.024,177 0.595,178 23.298,179 0.971,180 7.242,181 4.516,182 0.16,183 0.235,184 1.043,185 0.561,186 1.504,187 0.935,188 0.764,189 0.817,190 1.02,191 1.048,192 1.147,193 1.583,194 1.194,195 0.443,196 1.369,197 0.36,198 1.145,199 4,200 0.058,201 2,202 1.188,203 1.156,204 0.535,205 0.309,206 0.14,207 0.111,208 6756,209 20504,210 1.666,211 2,212 56.205,213 1.519,214 4.757,215 4.993,216 4.993,217 3.97,218 4.555,219 981.053,220 7.847,221 11801.8,222 192.75,223 4.536,224 0.154,225 0.059,226 0.035,227 0.016,228 0.014,229 0.354,230 115.448,231 -0.06,232 4.333} {0 CHEMBL43689,1 1.476,2 2.666,3 7.106,4 65.657,5 0.667,6 3.386,7 3.478,8 3.03,9 3.041,10 4.712,11 3.023,12 3.769,13 3.889,14 3.294,15 3.35,16 5.017,17 3.311,18 4.012,19 4.189,20 3.292,21 3.412,22 5.24,23 3.346,24 3.949,25 4.161,26 3.111,27 3.279,28 5.183,29 3.193,30 3.774,31 3.98,32 3.083,33 3.165,34 5.084,35 3.102,36 3.686,37 3.877,38 2.947,39 3.035,40 5.072,41 2.982,42 3.56,43 3.774,44 2.687,45 2.848,46 4.818,47 2.767,48 3.362,49 3.589,50 2.374,51 2.534,52 4.766,53 2.413,54 0.335,55 4.134,56 2.178,57 2.517,58 0.504,59 6.389,60 3.305,61 4.011,62 0.646,63 10.163,64 4.454,65 5.49,66 0.625,67 10.497,68 4.281,69 5.473,70 0.526,71 8.409,72 3.569,73 4.751,74 0.504,75 7.347,76 2.756,77 3.288,78 0.426,79 6.943,80 2.704,81 3.404,82 0.317,83 6.229,84 2.559,85 3.474,86 6,87 23,88 0.283,89 2.907,90 7,91 1,92 8,94 2,95 9,97 8,98 3,99 5,100 5,102 4,103 2,105 322,106 11.646,107 11.646,108 11.646,109 11.646,110 11.646,111 9.883,112 5.481,113 7.118,114 11.759,115 8.831,116 8.831,117 8.831,118 8.831,119 8.831,120 6.219,121 3.507,122 3.323,123 9.033,124 3.279,125 3.564,126 274,127 2.55,128 116.782,129 14.756,130 0.4,131 36,132 132,133 3.859,134 2.831,135 2.501,136 1.143,137 1,138 1,140 0.786,141 -0.852,142 0.5,143 -0.637,144 -1.411,145 0.5,146 -1,147 -1.5,148 -0.975,149 0.404,150 -1,151 -1.5,153 -1,154 -0.061,155 -1.089,156 -0.464,157 -1.404,158 -1.973,160 -1.329,161 -0.472,162 -1.533,163 -0.781,164 -1.762,165 -2.275,167 -1.721,168 8.133,169 0.478,170 0.294,171 0.017,172 27,173 10,174 0.588,175 7.856,176 16.467,177 0.61,178 16.525,179 0.972,180 5.512,181 2.78,182 0.09,183 0.246,184 1.102,185 0.525,186 1.019,187 1.028,188 0.82,189 0.886,190 1.277,191 1.12,192 1.008,193 1.071,194 1.096,195 0.517,196 1.213,197 0.43,198 1.203,199 3,200 0.012,201 1.556,202 0.688,203 0.693,204 0.354,205 0.17,206 0.082,207 0.03,208 2318,209 7415,210 1.569,211 1.925,212 39.86,213 1.476,214 4.459,215 4.459,216 4.459,217 3.455,218 4.061,219 415.506,220 6.864,221 3788.7,222 128.382,223 4.03,224 0.167,225 0.068,226 0.031,227 0.012,228 0.015,229 0.385,230 70.63,231 0.005,232 4.113} {0 CHEMBL448108,1 1.596,2 -2.632,3 6.928,4 138.779,6 4.559,7 4.645,8 4.287,9 3.901,10 5.642,11 3.893,12 5.186,13 5.303,14 4.517,15 4.272,16 6.669,17 4.254,18 5.519,19 5.71,20 4.56,21 4.438,22 6.788,23 4.382,24 5.575,25 5.784,26 4.511,27 4.437,28 6.758,29 4.361,30 5.539,31 5.76,32 4.523,33 4.429,34 6.701,35 4.319,36 5.476,37 5.69,38 4.539,39 4.422,40 6.741,41 4.316,42 5.52,43 5.735,44 4.451,45 4.373,46 6.872,47 4.273,48 5.431,49 5.67,50 4.198,51 4.298,52 6.672,53 4.159,54 1.004,55 27.971,56 8.916,57 10.215,58 1.502,59 45.328,60 14.051,61 17.28,62 1.798,63 67.402,64 17.264,65 23.143,66 1.796,67 73.357,68 17.312,69 23.805,70 1.761,71 73.195,72 17.82,73 23.621,74 1.738,75 71.724,76 17.806,77 23.019,78 1.674,79 72.394,80 16.791,81 22.7,82 1.559,83 66.904,84 16.097,85 21.718,86 157,87 60,88 0.246,89 3.764,92 7,93 8,95 6,96 6,97 5,98 4,99 4,100 4,102 3,103 2,105 4072,106 26.518,107 26.518,108 26.518,109 26.518,110 26.518,111 26.103,112 19.022,113 15.68,114 26.975,115 21.124,116 21.124,117 21.124,118 21.124,119 21.124,120 20.383,121 16.403,122 7.494,123 22.046,124 4.83,125 4.427,126 1724,127 5.745,128 367.561,129 103.961,130 0.6,131 101.333,132 852,133 4.131,134 3.084,135 3.084,136 2.832,137 2.575,138 2.575,140 2.725,141 1.725,142 2.454,143 1.784,144 1.454,145 2.168,146 1.572,147 1.165,148 1.066,149 2.013,150 1.495,151 1.002,153 0.898,154 1.916,155 1.377,156 1.809,157 0.892,158 0.9,160 0.808,161 1.687,162 1.108,163 1.582,164 0.67,165 0.674,167 0.603,168 19,169 0.452,170 1.482,171 0.035,172 30.5,173 27.5,174 0.655,175 57.556,176 56,177 0.651,178 31.841,179 0.758,180 5.443,181 14.161,182 0.211,183 0.263,184 1.37,185 0.592,186 0.857,187 0.879,188 0.749,189 1.003,190 0.842,191 1.119,192 0.955,193 0.894,194 1.017,195 0.858,196 0.906,197 0.804,198 1.005,199 10.5,200 0.223,201 5.111,202 3,203 2.791,204 1.528,205 0.785,206 0.337,207 0.271,208 35703,209 143229,210 1.801,211 1.691,212 137.278,213 1.596,214 4.583,215 4.915,216 5.054,217 4.071,218 5.372,219 3882.38,220 9.427,221 83928.1,222 552.659,223 5.269,224 0.244,225 0.085,226 0.049,227 0.02,228 0.016,229 0.519,230 253.481,231 -0.117,232 5.353}