@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4612

@attribute molecule_id {CHEMBL1160314,CHEMBL131,CHEMBL309243,CHEMBL310570,CHEMBL311322,CHEMBL311662,CHEMBL312041,CHEMBL312399,CHEMBL82546,CHEMBL83110}
@attribute CATS2D_04_LL numeric
@attribute DBI numeric
@attribute Eig01_AEA.bo. numeric
@attribute Eig01_AEA.dm. numeric
@attribute Eig01_AEA.ed. numeric
@attribute Eig01_AEA.ri. numeric
@attribute Eig01_EA numeric
@attribute Eig01_EA.ed. numeric
@attribute Eig01_EA.ri. numeric
@attribute Eig02_AEA.bo. numeric
@attribute Eig02_AEA.dm. numeric
@attribute Eig02_AEA.ed. numeric
@attribute Eig02_AEA.ri. numeric
@attribute Eig02_EA numeric
@attribute Eig02_EA.bo. numeric
@attribute Eig02_EA.ed. numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig03_AEA.ed. numeric
@attribute Eig03_EA.ed. numeric
@attribute Eig15_EA numeric
@attribute Eig15_EA.bo. numeric
@attribute Eig15_EA.ed. numeric
@attribute Eig15_EA.ri. numeric
@attribute Eta_sh_y numeric
@attribute GATS2e numeric
@attribute GATS2i numeric
@attribute GATS2m numeric
@attribute GATS2p numeric
@attribute GATS2s numeric
@attribute GATS2v numeric
@attribute GATS4i numeric
@attribute GATS5e numeric
@attribute GATS5m numeric
@attribute GATS5p numeric
@attribute GATS5s numeric
@attribute GATS5v numeric
@attribute GATS6i numeric
@attribute JGI1 numeric
@attribute JGI4 numeric
@attribute MATS2v numeric
@attribute MATS3s numeric
@attribute MATS5p numeric
@attribute MATS5v numeric
@attribute MATS8e numeric
@attribute nOHt numeric
@attribute NssssC numeric
@attribute PHI numeric
@attribute P_VSA_LogP_2 numeric
@attribute P_VSA_MR_2 numeric
@attribute RBF numeric
@attribute SdsCH numeric
@attribute SM03_EA.ed. numeric
@attribute SM04_EA.ed. numeric
@attribute SM05_AEA.ed. numeric
@attribute SM05_EA numeric
@attribute SM05_EA.ed. numeric
@attribute SM05_EA.ri. numeric
@attribute SM06_AEA.ed. numeric
@attribute SM06_EA numeric
@attribute SM06_EA.ed. numeric
@attribute SM06_EA.ri. numeric
@attribute SM07_AEA.bo. numeric
@attribute SM07_AEA.ed. numeric
@attribute SM07_EA numeric
@attribute SM07_EA.ed. numeric
@attribute SM07_EA.ri. numeric
@attribute SM08_AEA.bo. numeric
@attribute SM08_AEA.ed. numeric
@attribute SM08_EA numeric
@attribute SM08_EA.ed. numeric
@attribute SM08_EA.ri. numeric
@attribute SM09_AEA.bo. numeric
@attribute SM09_AEA.dm. numeric
@attribute SM09_AEA.ed. numeric
@attribute SM09_EA numeric
@attribute SM09_EA.ed. numeric
@attribute SM09_EA.ri. numeric
@attribute SM10_AEA.bo. numeric
@attribute SM10_AEA.dm. numeric
@attribute SM10_AEA.ed. numeric
@attribute SM10_AEA.ri. numeric
@attribute SM10_EA numeric
@attribute SM10_EA.ed. numeric
@attribute SM10_EA.ri. numeric
@attribute SM11_AEA.dm. numeric
@attribute SM11_AEA.ed. numeric
@attribute SM11_EA numeric
@attribute SM11_EA.ed. numeric
@attribute SM11_EA.ri. numeric
@attribute SM12_AEA.dm. numeric
@attribute SM12_AEA.ed. numeric
@attribute SM12_AEA.ri. numeric
@attribute SM12_EA numeric
@attribute SM12_EA.ed. numeric
@attribute SM12_EA.ri. numeric
@attribute SM13_AEA.ed. numeric
@attribute SM13_EA numeric
@attribute SM13_EA.ed. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_AEA.ed. numeric
@attribute SM14_EA numeric
@attribute SM14_EA.ed. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_AEA.ed. numeric
@attribute SM15_EA numeric
@attribute SM15_EA.ed. numeric
@attribute SM15_EA.ri. numeric
@attribute SpDiam_AEA.bo. numeric
@attribute SpDiam_AEA.dm. numeric
@attribute SpDiam_AEA.ri. numeric
@attribute SpDiam_EA numeric
@attribute SpDiam_EA.ed. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMAD_AEA.bo. numeric
@attribute SpMAD_AEA.ri. numeric
@attribute SpMAD_EA numeric
@attribute SpMAD_EA.dm. numeric
@attribute SpMAD_EA.ed. numeric
@attribute SpMax_AEA.bo. numeric
@attribute SpMax_AEA.dm. numeric
@attribute SpMax_AEA.ed. numeric
@attribute SpMax_AEA.ri. numeric
@attribute SpMax_EA numeric
@attribute SpMax_EA.ed. numeric
@attribute SpMax_EA.ri. numeric
@attribute SpMin1_Bh.e. numeric
@attribute SpMin1_Bh.i. numeric
@attribute SpMin1_Bh.p. numeric
@attribute TPSA.Tot. numeric
@attribute Uindex numeric
@attribute X1A numeric
@attribute X3A numeric
@attribute X4A numeric
@attribute X4Av numeric
@attribute X5A 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 ATSC1s 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 BIC2 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.007 numeric
@attribute C.008 numeric
@attribute C.011 numeric
@attribute C.015 numeric
@attribute C.016 numeric
@attribute C.017 numeric
@attribute C.024 numeric
@attribute C.025 numeric
@attribute C.026 numeric
@attribute C.027 numeric
@attribute C.028 numeric
@attribute C.033 numeric
@attribute C.034 numeric
@attribute C.038 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute C.042 numeric
@attribute CATS2D_00_DD numeric
@attribute CATS2D_00_DP numeric
@attribute CATS2D_00_PP numeric
@attribute CATS2D_01_AA numeric
@attribute CATS2D_01_AN numeric
@attribute CATS2D_01_DN numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_DN numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_02_NL numeric
@attribute CATS2D_02_NN numeric
@attribute CATS2D_02_PL numeric
@attribute CATS2D_02_PN numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_AN numeric
@attribute pXC50 numeric

@data
{2 4.583,3 4.595,4 3.728,5 6.895,6 4.346,7 3.346,8 11.598,9 3.345,10 4.168,11 3.343,12 6.171,13 3.857,14 2.857,15 3.49,16 9.24,17 2.855,18 5.729,19 7.392,24 0.138,25 0.435,26 1.726,27 1.342,28 1.708,29 0.49,30 1.409,31 0.911,32 1.225,33 1.05,34 0.917,35 1.217,36 0.943,37 0.861,38 0.5,39 0.038,40 -0.216,41 -0.325,42 -0.043,43 -0.01,44 0.559,47 5.31,48 41.494,49 131.897,50 0.222,52 7.63,53 10.39,54 10.383,55 6.524,56 12.523,57 6.507,58 12.223,59 7.769,60 15.033,61 7.753,62 11.26,63 14.08,64 8.842,65 17.347,66 8.826,67 12.728,68 15.948,69 10.027,70 19.798,71 10.012,72 3.346,74 17.824,75 11.161,76 22.184,77 11.147,78 2.857,79 11.598,80 19.706,82 12.337,83 24.623,84 12.324,85 9.24,86 21.594,87 13.499,88 27.041,89 13.487,90 7.392,91 23.486,92 3.49,93 14.678,94 29.48,95 14.667,96 25.382,97 15.855,98 31.913,99 15.846,100 27.282,101 17.04,102 34.355,103 17.032,104 29.186,105 18.227,106 36.796,107 18.219,108 5.515,109 5.624,110 5.276,111 5.275,112 18.591,113 5.275,114 1.508,115 1.498,116 1.498,117 0.362,118 4.572,119 4.595,120 3.728,121 6.895,122 4.346,123 3.346,124 11.598,125 3.345,126 1.844,127 1.821,128 1.9,129 177.77,130 54.404,131 0.467,132 0.214,133 0.146,134 0.257,135 0.092,136 1.901,137 6.6,138 -3.804,139 14.471,140 50.042,141 9.326,143 3.415,144 3.513,145 3.526,146 3.008,147 4.665,148 2.832,149 3.943,150 4.05,151 3.674,152 3.359,153 5.836,154 3.148,155 4.33,156 4.507,157 3.679,158 3.356,159 5.764,160 3.21,161 4.322,162 4.527,163 3.528,164 3.26,165 6.112,166 3.096,167 4.134,168 4.341,169 3.261,170 3.022,171 5.607,172 2.887,173 3.922,174 4.112,175 3.129,176 2.755,177 5.765,178 2.669,179 3.669,180 3.873,181 2.919,182 2.412,183 5.327,184 2.365,185 3.348,186 3.481,187 2.56,188 1.796,189 5.714,190 1.914,191 0.445,192 0.358,193 9.863,194 4.234,195 88.214,196 2.977,197 0.823,198 0.506,199 21.757,200 8.312,201 176.296,202 5.483,203 1.276,204 0.522,205 25.051,206 6.873,207 260.416,208 6.162,209 1.397,210 0.469,211 28.331,212 6.894,213 285.714,214 6.511,215 1.091,216 0.363,217 23.694,218 5.467,219 217.957,220 4.914,221 0.951,222 0.284,223 16.472,224 3.606,225 196.782,226 3.737,227 0.721,228 0.182,229 15.012,230 2.933,231 140.956,232 2.674,233 0.746,234 0.093,235 8.656,236 1.381,237 146.899,238 1.445,239 77,240 21,241 0.387,242 0.715,243 0.872,244 0.892,245 0.892,246 0.892,247 2.791,248 1.65,249 2.87,250 2.58,251 2.1,252 17.9,254 1,258 1,259 1,260 1,273 1,276 1,277 1,278 1,280 3,281 4,285 4,286 1,287 1,288 1,290 2,291 1,292 1,293 1,294 2,295 2,296 4.125}
{0 CHEMBL131,1 20,2 4,3 4.977,4 4.304,5 8.67,6 4.945,7 3.957,8 17.359,9 3.905,10 4.709,11 3.964,12 7.926,13 4.62,14 3.622,15 3.895,16 14.92,17 3.611,18 6.864,19 10.682,20 -0.579,21 -0.595,22 -1.55,23 -0.539,24 0.288,25 0.636,26 1.079,27 0.821,28 1.071,29 0.612,30 0.994,31 1.247,32 0.965,33 1.016,34 1.006,35 0.94,36 1.018,37 0.768,38 0.293,39 0.058,40 0.116,41 0.068,42 -0.07,43 -0.059,44 -0.139,45 1,46 3,47 3.902,48 12.673,49 109.145,50 0.035,51 5.275,52 8.95,53 12.149,54 11.724,55 7.479,56 14.655,57 7.439,58 13.739,59 8.915,60 17.556,61 8.868,62 12.007,63 15.786,64 10.13,65 20.284,66 10.067,67 13.531,68 17.858,69 11.488,70 23.124,71 11.415,72 3.957,73 -0.579,74 19.946,75 12.792,76 25.92,77 12.705,78 3.622,79 17.359,80 22.047,81 -1.55,82 14.138,83 28.75,84 14.039,85 14.92,86 24.158,87 15.473,88 31.571,89 15.361,90 10.682,91 26.276,92 3.895,93 16.822,94 34.404,95 16.696,96 28.4,97 18.169,98 37.235,99 18.03,100 30.528,101 19.521,102 40.072,103 19.369,104 32.661,105 20.875,106 42.911,107 20.709,108 5.977,109 6.304,110 5.945,111 5.957,112 26.962,113 5.905,114 1.626,115 1.57,116 1.568,117 0.261,118 5.464,119 4.977,120 4.304,121 8.67,122 4.945,123 3.957,124 17.359,125 3.905,126 2.048,127 2.021,128 2.139,129 94.83,130 37.772,131 0.42,132 0.158,133 0.095,134 0.068,135 0.058,136 1.339,137 8.846,138 1.194,139 1.425,140 98.793,141 6.676,143 4.076,144 4.184,145 3.529,146 3.619,147 5.096,148 3.576,149 4.717,150 4.875,151 4.039,152 4.16,153 5.666,154 4.097,155 5.179,156 5.359,157 4.309,158 4.489,159 6.261,160 4.399,161 5.458,162 5.676,163 4.304,164 4.616,165 6.44,166 4.482,167 5.567,168 5.838,169 4.132,170 4.522,171 6.535,172 4.353,173 5.364,174 5.655,175 3.803,176 4.232,177 6.334,178 4.052,179 4.958,180 5.237,181 3.576,182 3.883,183 6.055,184 3.724,185 4.632,186 4.899,187 3.247,188 3.511,189 5.743,190 3.383,191 0.058,192 0.715,193 12.796,194 6.068,195 21.635,196 7.726,197 0.099,198 1.307,199 24.771,200 11.178,201 42.966,202 14.688,203 0.458,204 1.946,205 40.567,206 16.661,207 129.823,208 22.309,209 0.55,210 2.411,211 54.519,212 20.748,213 145.785,214 28.585,215 0.894,216 2.432,217 62.895,218 20.994,219 195.981,220 29.96,221 0.954,222 1.885,223 52.226,224 16.268,225 193.205,226 23.508,227 0.628,228 1.29,229 34.391,230 11.145,231 133.23,232 16.058,233 0.409,234 0.894,235 25.101,236 7.578,237 87.967,238 10.695,239 52,240 48,241 0.226,242 0.561,243 0.799,244 0.903,245 0.903,246 0.903,247 3.307,248 0.999,249 -2.76,250 -2.77,251 -2.69,252 38.9,253 2,254 5,255 3,256 2,258 1,260 1,261 1,263 3,264 1,272 2,282 16,284 2,287 4,289 26,294 4,296 7.495}
{0 CHEMBL309243,1 16,2 3.391,3 4.743,4 3.853,5 7.876,6 4.626,7 3.629,8 14.676,9 3.618,10 4.414,11 3.213,12 6.702,13 4.061,14 3.1,15 3.754,16 10.866,17 2.978,18 5.966,19 8.018,20 -0.403,21 -0.47,22 -1.01,23 -0.398,24 0.314,25 0.672,26 1.105,27 0.846,28 1.074,29 0.596,30 1.004,31 0.927,32 0.745,33 0.951,34 0.948,35 0.73,36 0.981,37 0.752,38 0.207,39 0.047,40 0.013,41 -0.017,42 0.011,43 0.002,44 -0.026,46 1,47 4.42,48 28.44,49 35.313,50 0.074,51 4.064,52 8.205,53 11.352,54 11.155,55 6.889,56 13.593,57 6.796,58 13.05,59 8.341,60 16.372,61 8.246,62 11.703,63 14.982,64 9.374,65 18.909,66 9.277,67 13.166,68 16.943,69 10.683,70 21.606,71 10.586,72 3.629,73 -0.403,74 18.925,75 11.859,76 24.238,77 11.764,78 3.1,79 14.676,80 20.924,81 -1.01,82 13.131,83 26.919,84 13.037,85 10.866,86 22.936,87 14.365,88 29.584,89 14.274,90 8.018,91 24.958,92 3.754,93 15.632,94 32.264,95 15.543,96 26.988,97 16.891,98 34.941,99 16.803,100 29.025,101 18.161,102 37.623,103 18.076,104 31.066,105 19.431,106 40.304,107 19.347,108 5.743,109 5.853,110 5.633,111 5.629,112 22.964,113 5.618,114 1.556,115 1.525,116 1.521,117 0.047,118 4.693,119 4.743,120 3.853,121 7.876,122 4.626,123 3.629,124 14.676,125 3.618,126 2.016,127 1.985,128 2.11,129 38.05,130 37.953,131 0.432,132 0.168,133 0.105,134 0.057,135 0.065,136 1.433,137 10.308,138 5.128,139 26.291,140 103.806,141 6.912,142 0.379,143 4.016,144 4.139,145 3.524,146 3.593,147 5.057,148 3.547,149 4.591,150 4.763,151 3.934,152 4.043,153 5.556,154 3.978,155 4.949,156 5.159,157 4.062,158 4.268,159 5.89,160 4.17,161 5.136,162 5.381,163 4.039,164 4.344,165 6.03,166 4.212,167 5.161,168 5.428,169 3.935,170 4.299,171 6.016,172 4.142,173 5.051,174 5.339,175 3.784,176 4.155,177 5.91,178 3.991,179 4.794,180 5.068,181 3.582,182 3.923,183 5.742,184 3.764,185 4.595,186 4.88,187 3.315,188 3.707,189 5.466,190 3.54,191 0.064,192 0.781,193 11.374,194 5.248,195 12.01,196 6.891,197 0.087,198 1.327,199 21.105,200 9.022,201 22.461,202 12.248,203 0.233,204 1.789,205 31.607,206 12.605,207 47.452,208 17.184,209 0.32,210 1.989,211 39.025,212 14.789,213 59.794,214 20.773,215 0.44,216 1.905,217 40.796,218 15.163,219 65.068,220 21.656,221 0.399,222 1.763,223 36.851,224 13.126,225 58.123,226 19.23,227 0.316,228 1.42,229 28.238,230 10.486,231 47.615,232 14.964,233 0.205,234 1.178,235 23.326,236 8.703,237 35.522,238 12.263,239 20,240 43,241 0.241,242 0.618,243 0.815,244 0.873,245 0.873,246 0.873,247 3.305,248 0.968,249 -5.78,250 -5.64,251 -5.26,252 43.1,253 1,254 5,255 1,256 1,260 1,262 1,263 2,264 1,265 4,266 1,267 2,268 1,271 1,279 1,282 14,284 5,287 2,289 19,294 8,296 7.18}
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