@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5657 @attribute molecule_id {CHEMBL1081680,CHEMBL1082296,CHEMBL1082549,CHEMBL1083162,CHEMBL1084810,CHEMBL1086105,CHEMBL129198,CHEMBL1632411,CHEMBL1632412,CHEMBL1632413,CHEMBL1632414,CHEMBL1915540,CHEMBL1935574,CHEMBL275443,CHEMBL492231,CHEMBL494678,CHEMBL494890,CHEMBL502347,CHEMBL503605,CHEMBL509540,CHEMBL519240,CHEMBL521996,CHEMBL522673,CHEMBL523225,CHEMBL90} @attribute Eig01_EA.dm. numeric @attribute MATS3e numeric @attribute SM04_EA.dm. numeric @attribute SM06_EA.dm. numeric @attribute SM08_EA.dm. numeric @attribute SM10_EA.dm. numeric @attribute SM12_EA.dm. numeric @attribute SM14_EA.dm. numeric @attribute SpDiam_EA.dm. numeric @attribute SpMax_EA.dm. numeric @attribute Eig01_AEA.dm. numeric @attribute SpDiam_AEA.dm. numeric @attribute SpMax_AEA.dm. numeric @attribute CATS2D_05_AL numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute GATS2s numeric @attribute GATS3s numeric @attribute GATS6i numeric @attribute MATS4m numeric @attribute MATS6p numeric @attribute N.074 numeric @attribute P_VSA_MR_5 numeric @attribute SM02_EA.dm. numeric @attribute SM09_AEA.dm. numeric @attribute SM10_AEA.ri. numeric @attribute SpAD_EA.dm. numeric @attribute SpMaxA_EA.dm. numeric @attribute BIC2 numeric @attribute C.042 numeric @attribute H.049 numeric @attribute H.051 numeric @attribute MATS4v numeric @attribute SIC2 numeric @attribute ATSC1s numeric @attribute Depressant.80 numeric @attribute SpMAD_AEA.dm. numeric @attribute RBF numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.ed. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.dm. numeric @attribute GATS7s numeric @attribute MATS2i numeric @attribute MATS4e numeric @attribute nCp numeric @attribute nImidazoles numeric @attribute P_VSA_LogP_2 numeric @attribute SM07_AEA.dm. numeric @attribute SM08_AEA.dm. numeric @attribute SM08_AEA.ri. numeric @attribute SM09_AEA.ri. numeric @attribute CATS2D_02_AA numeric @attribute JGI9 numeric @attribute CIC3 numeric @attribute CMC.50 numeric @attribute GATS7e numeric @attribute MATS5m numeric @attribute MATS5v numeric @attribute P_VSA_s_6 numeric @attribute GATS5v numeric @attribute GATS2e numeric @attribute SpMAD_EA.dm. numeric @attribute SpDiam_AEA.ri. numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW 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 ATSC1e numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2s numeric @attribute ATSC2v numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC3s numeric @attribute ATSC3v numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5e numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5s numeric @attribute ATSC5v numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6s numeric @attribute ATSC6v numeric @attribute ATSC7e numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7s numeric @attribute ATSC7v numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C. numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.004 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.017 numeric @attribute C.019 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.026 numeric @attribute C.028 numeric @attribute C.029 numeric @attribute C.032 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.039 numeric @attribute C.040 numeric @attribute C.043 numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_01_DA numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AP numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AP numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_DP numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_PL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AP numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_DP numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_05_PL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_AP numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AP numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_DP numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_07_PP numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_AP numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_LL numeric @attribute CATS2D_09_PL 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 CIC1 numeric @attribute CIC2 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute pXC50 numeric @data {1 0.8,2 0.011,3 0.379,4 0.239,5 0.156,6 0.102,7 0.066,8 0.043,9 1.2,10 0.8,11 3.773,12 5.773,13 3.773,14 6,15 -1,16 -1.052,17 -2.61,18 -0.933,19 0.464,20 0.798,21 1.186,22 0.072,23 -0.217,25 62.041,26 0.673,27 -1,28 -2.61,29 1.6,30 0.033,31 0.687,35 0.105,36 0.709,37 7.99,38 1,39 1.535,40 0.02,41 -0.574,42 -0.673,43 -1.622,44 -0.533,45 -0.546,46 -0.791,47 -0.871,48 -2.148,49 -0.735,50 -0.724,51 1.152,52 0.115,53 -0.009,56 57.385,57 -0.574,58 -0.791,59 -1.622,60 -2.148,61 2,62 0.012,63 0.902,64 1,65 1.063,66 -0.13,67 -0.16,68 99.365,69 1.181,70 0.681,71 0.067,72 5.642,73 1.356,74 7.095,75 2.548,76 6.493,77 86.161,78 6.249,79 0.25,80 3.924,81 4.081,82 3.355,83 3.42,84 4.812,85 3.373,86 4.557,87 4.771,88 3.782,89 3.922,90 5.375,91 3.834,92 4.904,93 5.168,94 3.813,95 4.094,96 5.638,97 3.957,98 4.942,99 5.234,100 3.801,101 4.065,102 5.673,103 3.932,104 4.84,105 5.093,106 3.771,107 4.038,108 5.637,109 3.909,110 4.905,111 5.191,112 3.562,113 3.953,114 5.709,115 3.791,116 4.852,117 5.186,118 3.124,119 3.783,120 5.541,121 3.539,122 4.625,123 4.988,124 2.573,125 3.463,126 5.133,127 3.148,128 0.069,129 0.732,130 11.763,131 4.063,132 6.445,133 0.234,134 1.233,135 22.153,136 7.964,137 19.885,138 12.128,139 0.252,140 1.513,141 31.012,142 10.051,143 21.797,144 16.253,145 0.357,146 1.497,147 32.432,148 9.579,149 28.78,150 15.967,151 0.261,152 1.45,153 29.358,154 9,155 23.168,156 14.892,157 0.349,158 1.397,159 31.591,160 8.062,161 33.169,162 14.484,163 0.356,164 1.137,165 29.173,166 8.696,167 39.105,168 14.337,169 0.196,170 0.802,171 22.58,172 7.364,173 19.051,174 11.84,175 5,176 36,177 0.238,178 0.497,179 0.811,180 0.832,181 0.832,182 3.106,183 1.044,184 -4.25,185 -4.19,186 -3.96,187 34.8,189 8,191 1,193 2,194 1,198 1,200 1,201 1,202 1,208 2,209 2,210 2,212 9,213 5,214 2,215 2,216 1,217 11,218 1,220 6,221 1,222 1,224 8,225 1,226 8,227 1,228 1,230 2,232 7,233 2,235 1,236 1,238 5,240 3,241 5,243 5,247 5,248 2,249 5,252 1,253 1,254 1,255 2,256 2,257 3,258 2,259 1,263 3,264 2,265 3,270 2,272 2,273 468,274 14.3,275 14.3,276 14.3,277 14.3,278 14.3,279 13.586,280 20.261,281 8.198,282 14.564,283 11.842,284 11.842,285 11.842,286 11.842,287 11.842,288 10.658,289 28.595,290 3.842,291 12.303,292 4.168,293 2.693,294 1.61,295 0.783,296 0.783,297 7.82} {0 CHEMBL1082296,1 0.86,2 -0.057,3 0.958,4 0.736,5 0.57,6 0.439,7 0.334,8 0.252,9 1.72,10 0.86,11 3.328,12 5.328,13 3.328,15 0.347,16 0.347,17 0.86,18 0.332,19 0.576,20 0.786,21 0.776,22 -0.058,23 0.082,25 80.662,26 1.324,27 0.347,28 0.86,29 4.12,30 0.025,31 0.775,35 -0.039,36 0.809,37 7.514,39 1.537,40 0.091,41 0.623,42 0.88,43 1.676,44 0.583,45 0.726,46 0.445,47 0.48,48 1.046,49 0.404,50 0.626,51 0.603,52 -0.035,53 -0.025,54 2,55 1,56 20.619,57 0.623,58 0.445,59 1.676,60 1.046,62 0.007,63 0.508,65 0.794,66 -0.035,67 0.007,68 42.746,69 0.961,70 0.929,71 0.118,72 5.241,73 1.476,74 14.161,75 4.639,76 21.521,77 121.805,78 6.816,79 0.457,80 4.22,81 4.353,82 3.723,83 3.746,84 5.186,85 3.712,86 4.822,87 5.017,88 4.106,89 4.179,90 5.734,91 4.121,92 5.105,93 5.338,94 4.145,95 4.322,96 5.993,97 4.224,98 5.187,99 5.458,100 4.014,101 4.283,102 6.056,103 4.149,104 5.068,105 5.352,106 3.801,107 4.159,108 5.842,109 4.004,110 4.926,111 5.201,112 3.73,113 4.06,114 5.68,115 3.906,116 4.816,117 5.067,118 3.737,119 4.002,120 5.656,121 3.871,122 4.837,123 5.098,124 3.641,125 3.933,126 5.716,127 3.79,128 0.044,129 0.99,130 14.375,131 5.932,132 8.235,133 0.218,134 1.648,135 27.765,136 10.085,137 22.738,138 14.406,139 0.344,140 2.043,141 38,142 13.277,143 39.017,144 19.089,145 0.58,146 2.088,147 42.594,148 13.723,149 61.966,150 20.318,151 0.457,152 1.741,153 37.524,154 12.437,155 41.412,156 18.649,157 0.375,158 1.466,159 32.289,160 12.094,161 34.569,162 17.264,163 0.26,164 1.403,165 28.489,166 10.752,167 28.013,168 15.215,169 0.245,170 1.441,171 29.576,172 10.626,173 38.537,174 14.97,175 10,176 50,177 0.238,178 0.564,179 0.877,180 0.893,181 0.893,182 3.471,183 0.979,184 -5.08,185 -4.98,186 -4.66,187 40.3,188 2,189 3,190 1,193 5,194 1,197 5,198 3,199 2,200 1,204 1,207 1,212 9,213 7,215 1,216 4,217 8,220 7,222 1,223 5,224 5,225 1,226 7,230 4,232 7,238 1,240 9,242 1,243 3,245 1,248 13,251 3,253 1,257 6,261 6,263 1,264 2,267 2,270 2,271 4,273 1628,274 21.17,275 21.17,276 21.17,277 21.17,278 21.17,279 19.222,280 24.478,281 12.372,282 21.624,283 17.288,284 17.288,285 17.288,286 17.288,287 17.288,288 14.355,289 33.738,290 5.911,291 18.074,292 4.479,293 2.452,294 1.139,295 0.411,296 0.411,297 5.922} {0 CHEMBL1082549,1 0.8,2 0.018,3 0.662,4 0.39,5 0.233,6 0.14,7 0.085,8 0.052,9 1.48,10 0.8,11 3.52,12 5.52,13 3.52,14 9,15 -0.068,16 -0.076,17 -0.169,18 -0.067,19 0.539,20 0.753,21 1.174,22 -0.009,23 -0.126,25 44.191,26 1.165,27 -0.068,28 -0.169,29 3.76,30 0.026,31 0.751,34 1,35 -0.009,36 0.781,37 9.112,38 1,39 1.51,40 0.033,41 0.347,42 0.347,43 0.86,44 0.332,45 0.382,46 0.191,47 0.218,48 0.495,49 0.184,50 0.058,51 1.306,52 0.062,53 -0.002,56 21.524,57 0.347,58 0.191,59 0.86,60 0.495,61 2,62 0.005,63 0.549,65 1.104,66 -0.008,67 0.012,68 66.468,69 0.958,70 0.849,71 0.121,72 5.307,73 1.332,74 9.148,75 4.004,76 16.033,77 111.016,78 6.492,79 0.387,80 4.117,81 4.262,82 3.588,83 3.66,84 5.022,85 3.612,86 4.73,87 4.931,88 3.972,89 4.129,90 5.571,91 4.041,92 5.093,93 5.347,94 4.083,95 4.345,96 5.816,97 4.22,98 5.164,99 5.437,100 4.049,101 4.343,102 5.892,103 4.205,104 5.108,105 5.37,106 4.074,107 4.32,108 5.9,109 4.201,110 5.117,111 5.374,112 4.021,113 4.316,114 5.954,115 4.186,116 5.156,117 5.447,118 3.834,119 4.263,120 5.902,121 4.084,122 5.045,123 5.36,124 3.561,125 4.075,126 5.707,127 3.868,128 0.073,129 0.876,130 13.618,131 5.166,132 7.717,133 0.262,134 1.491,135 25.688,136 9.581,137 23.383,138 14.203,139 0.284,140 1.943,141 37.146,142 13.177,143 24.07,144 20.161,145 0.377,146 2.023,147 40.285,148 13.418,149 31.154,150 20.924,151 0.349,152 1.964,153 38.115,154 12.325,155 31.216,156 19.443,157 0.34,158 1.985,159 38.531,160 12.159,161 39.612,162 19.391,163 0.386,164 1.911,165 40.036,166 13.414,167 42.181,168 20.872,169 0.299,170 1.615,171 35.782,172 11.948,173 31.591,174 18.745,175 2,176 44,177 0.22,178 0.545,179 0.87,180 0.878,181 0.878,182 3.342,183 1.015,184 -5.37,185 -5.26,186 -4.91,187 39.3,189 6,190 2,193 3,194 1,197 5,198 2,200 1,201 1,202 1,208 1,209 1,210 1,212 14,213 5,214 2,215 2,216 2,217 15,220 6,222 1,223 1,224 14,225 1,226 10,227 1,228 1,230 2,232 10,233 2,236 1,238 4,240 11,241 3,243 7,247 6,248 10,249 5,251 5,253 1,254 1,255 5,256 1,257 8,258 3,261 3,263 5,264 7,265 2,270 2,271 7,273 1013,274 18.861,275 18.861,276 18.861,277 18.861,278 18.861,279 17.407,280 27.075,281 11.278,282 19.161,283 15.385,284 15.385,285 15.385,286 15.385,287 15.385,288 13.176,289 43.923,290 5.413,291 15.9,292 4.475,293 2.51,294 1.27,295 0.5,296 0.5,297 7.9} {0 CHEMBL1083162,1 0.86,2 -0.109,3 0.763,4 0.597,5 0.47,6 0.367,7 0.283,8 0.217,9 1.72,10 0.86,11 3.328,12 5.328,13 3.328,15 0.228,16 0.273,17 0.508,18 0.205,19 0.641,20 0.946,21 0.783,22 -0.146,23 0.068,25 98.952,26 1.029,27 0.228,28 0.508,29 2.52,30 0.026,31 0.817,32 1,33 1,34 2,35 -0.117,36 0.861,37 8.029,39 1.494,40 0.153,41 0.618,42 0.88,43 1.372,44 0.565,45 0.628,46 0.573,47 0.63,48 1.252,49 0.526,50 0.618,51 0.665,52 -0.027,53 -0.055,54 2,55 2,56 13.873,57 0.618,58 0.573,59 1.372,60 1.252,62 0.008,63 0.456,65 0.838,66 -0.075,67 -0.017,68 59.531,69 0.993,70 0.902,71 0.076,72 5.236,73 1.56,74 14.9,75 4.031,76 16.251,77 115.678,78 7.277,79 0.636,80 4.121,81 4.253,82 3.667,83 3.636,84 5.203,85 3.619,86 4.655,87 4.843,88 4.004,89 4.014,90 5.693,91 3.974,92 4.857,93 5.078,94 4.001,95 4.091,96 5.867,97 4.023,98 4.909,99 5.147,100 3.925,101 4.07,102 5.939,103 3.979,104 4.879,105 5.143,106 3.755,107 4.014,108 5.764,109 3.89,110 4.773,111 5.035,112 3.684,113 3.962,114 5.613,115 3.828,116 4.708,117 4.945,118 3.677,119 3.915,120 5.618,121 3.799,122 4.735,123 4.998,124 3.554,125 3.819,126 5.682,127 3.679,128 0.033,129 0.913,130 11.878,131 4.924,132 6.65,133 0.201,134 1.425,135 22.288,136 8.26,137 22.512,138 11.355,139 0.278,140 1.647,141 28.878,142 10.005,143 37.246,144 13.891,145 0.516,146 1.702,147 31.444,148 10.167,149 60.087,150 14.301,151 0.453,152 1.513,153 30.888,154 10.057,155 42.672,156 14.735,157 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