@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3023

@attribute molecule_id {CHEMBL1927590,CHEMBL1927600,CHEMBL2158685,CHEMBL2158686,CHEMBL2158693,CHEMBL2158694,CHEMBL2158695,CHEMBL2158696,CHEMBL2158697,CHEMBL2158698,CHEMBL2316958,CHEMBL322333,CHEMBL551092,CHEMBL551232,CHEMBL559072,CHEMBL561025,CHEMBL561296,CHEMBL561434,CHEMBL583979,CHEMBL67166}
@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.008 numeric
@attribute C.011 numeric
@attribute C.012 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.029 numeric
@attribute C.031 numeric
@attribute C.034 numeric
@attribute C.038 numeric
@attribute C.040 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_AA 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_DD numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_03_DP numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_03_PL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL 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_AL numeric
@attribute CATS2D_05_DA numeric
@attribute CATS2D_05_DD numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_LL numeric
@attribute CATS2D_05_PL numeric
@attribute CATS2D_06_AA numeric
@attribute CATS2D_06_AL 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_DA numeric
@attribute CATS2D_07_DL numeric
@attribute CATS2D_07_LL numeric
@attribute CATS2D_07_PL numeric
@attribute CATS2D_08_AA numeric
@attribute CATS2D_08_AL 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_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 CIC3 numeric
@attribute CIC4 numeric
@attribute CIC5 numeric
@attribute CID numeric
@attribute Cl.089 numeric
@attribute CMC.50 numeric
@attribute CMC.80 numeric
@attribute cRo5 numeric
@attribute CSI numeric
@attribute DBI numeric
@attribute D.Dtr05 numeric
@attribute D.Dtr06 numeric
@attribute D.Dtr08 numeric
@attribute D.Dtr09 numeric
@attribute DECC numeric
@attribute pXC50 numeric

@data
{1 1.039,2 14.269,3 6.66,4 44.352,5 114.964,6 5.124,7 0.222,8 4.25,9 4.41,10 3.477,11 3.767,12 4.978,13 3.654,14 4.894,15 5.14,16 3.77,17 4.203,18 5.484,19 4.043,20 5.25,21 5.536,22 3.85,23 4.433,24 5.796,25 4.221,26 5.393,27 5.707,28 3.777,29 4.483,30 5.909,31 4.234,32 5.388,33 5.718,34 3.619,35 4.421,36 5.884,37 4.142,38 5.257,39 5.608,40 3.462,41 4.234,42 5.704,43 3.951,44 4.961,45 5.281,46 3.416,47 4.051,48 5.479,49 3.814,50 4.863,51 5.158,52 3.384,53 4.021,54 5.447,55 3.793,56 0.09,57 0.933,58 17.899,59 7.514,60 8.743,61 10.968,62 0.17,63 1.556,64 30.558,65 12.426,66 12.826,67 18.342,68 0.203,69 2.03,70 40.284,71 17.071,72 18.534,73 24.818,74 0.214,75 2.196,76 43.968,77 18.91,78 21.997,79 27.338,80 0.187,81 2.092,82 42.08,83 18.643,84 21.815,85 26.671,86 0.163,87 1.767,88 35.748,89 15.666,90 17.449,91 22.502,92 0.136,93 1.414,94 28.3,95 12.187,96 14.955,97 17.615,98 0.122,99 1.336,100 26.549,101 11.626,102 15.896,103 16.701,104 33,105 35,106 0.167,107 0.359,108 0.607,109 0.755,110 0.81,111 0.819,112 3.302,113 1.295,114 -4.24,115 -4.18,116 -3.95,117 35.7,118 2,119 12,120 1,122 2,123 1,124 1,129 4,130 2,143 20,149 23,150 3,158 23,159 3,166 21,167 1,173 20,174 1,178 16,179 2,184 14,185 2,189 14,190 1,194 14,195 1,196 1160,197 17.576,198 17.576,199 17.576,200 17.576,201 17.576,202 16.877,203 16.884,204 10.939,205 17.711,206 13.264,207 13.264,208 13.264,209 13.264,210 13.264,211 12.206,212 16.242,213 5.057,214 13.51,215 5.09,216 3.899,217 2.359,218 1.443,219 1.1,220 1.043,221 3.97,225 1,226 751,227 4.123,229 199.82,232 2.521,233 4.678}
{0 CHEMBL1927600,1 1.251,2 12.409,3 4.642,4 21.548,5 93.427,6 5.591,7 0.273,8 4.022,9 4.17,10 3.296,11 3.498,12 4.936,13 3.414,14 4.607,15 4.826,16 3.554,17 3.872,18 5.414,19 3.738,20 4.907,21 5.173,22 3.61,23 4.028,24 5.737,25 3.853,26 4.99,27 5.283,28 3.426,29 4.03,30 5.724,31 3.811,32 4.959,33 5.287,34 3.365,35 3.935,36 5.618,37 3.706,38 4.725,39 5.016,40 3.356,41 3.812,42 5.483,43 3.622,44 4.667,45 4.952,46 3.199,47 3.744,48 5.436,49 3.537,50 4.584,51 4.899,52 3.003,53 3.614,54 5.217,55 3.379,56 0.082,57 0.707,58 13.887,59 5.724,60 10.969,61 8.091,62 0.23,63 1.09,64 23.472,65 9.1,66 21.819,67 13.067,68 0.423,69 1.343,70 30.458,71 11.111,72 47.037,73 16.358,74 0.289,75 1.383,76 31.794,77 11.648,78 38.482,79 17.283,80 0.244,81 1.264,82 29.557,83 11.07,84 35.39,85 16.394,86 0.18,87 1.09,88 24.446,89 9.201,90 29.231,91 13.585,92 0.186,93 1.016,94 23.087,95 8.715,96 29.147,97 12.795,98 0.144,99 0.899,100 20.39,101 7.95,102 19.623,103 11.687,104 41,105 27,106 0.214,107 0.478,108 0.668,109 0.765,110 0.827,111 0.852,112 3.144,113 1.181,114 -5.7,115 -5.57,116 -5.19,117 34.5,118 1,119 9,122 1,123 1,126 1,129 4,130 2,139 1,140 1,141 1,143 16,145 1,146 1,147 1,148 1,149 18,150 1,152 1,154 1,155 1,156 2,157 1,158 17,159 1,161 1,164 2,166 13,167 1,169 2,172 3,173 11,174 2,176 2,177 4,178 10,179 2,181 1,183 3,184 9,185 1,187 1,188 2,189 8,190 1,192 1,193 2,194 7,195 1,196 680,197 14.905,198 14.905,199 14.905,200 14.905,201 14.905,202 14.182,203 11.901,204 9.191,205 15.118,206 10.626,207 10.626,208 10.626,209 10.626,210 10.626,211 9.538,212 9.661,213 4.173,214 10.907,215 4.53,216 2.979,217 1.869,218 1.3,219 0.937,220 0.791,221 3.789,224 1,225 1,226 530,227 4.243,229 86.976,232 2.318,233 4.783}
{0 CHEMBL2158685,1 1.429,2 10.444,3 4.265,4 18.19,5 106.938,6 7.326,7 0.387,8 4.042,9 4.16,10 3.613,11 3.678,12 4.994,13 3.621,14 4.662,15 4.825,16 4.059,17 4.189,18 5.541,19 4.101,20 5.07,21 5.276,22 4.142,23 4.422,24 5.884,25 4.28,26 5.225,27 5.499,28 3.992,29 4.355,30 6.012,31 4.188,32 5.041,33 5.296,34 3.952,35 4.241,36 5.884,37 4.095,38 5.017,39 5.278,40 3.941,41 4.188,42 5.923,43 4.037,44 4.855,45 5.087,46 3.849,47 4.101,48 5.792,49 3.932,50 4.754,51 5.025,52 3.738,53 3.96,54 5.552,55 3.778,56 0.036,57 0.713,58 11.081,59 5.168,60 6.964,61 7.054,62 0.151,63 1.284,64 22.262,65 9.76,66 23.441,67 13.47,68 0.18,69 1.823,70 36.855,71 15.179,72 25.2,73 20.848,74 0.419,75 2.02,76 46.743,77 16.888,78 65.17,79 23.377,80 0.271,81 1.737,82 36.028,83 14.091,84 38.297,85 19.616,86 0.346,87 1.619,88 37.624,89 13.723,90 59.524,91 18.706,92 0.33,93 1.342,94 36.693,95 12.391,96 53.384,97 16.595,98 0.21,99 1.225,100 31.703,101 11.228,102 30.495,103 15.502,104 5,105 47,106 0.239,107 0.545,108 0.688,109 0.78,110 0.806,111 0.806,112 3.341,113 1.005,114 -5.42,115 -5.3,116 -4.95,117 44.2,119 6,120 2,121 2,123 1,129 6,130 2,131 1,132 2,138 1,143 19,145 3,147 1,148 2,149 30,152 4,156 5,158 27,161 4,164 3,166 20,169 6,170 1,172 4,173 18,176 2,177 2,178 18,180 1,181 3,183 2,184 13,187 3,189 13,192 4,193 1,194 6,196 1117,197 18.341,198 18.341,199 18.341,200 18.341,201 18.341,202 16.736,203 18.367,204 10.558,205 18.584,206 15.328,207 15.328,208 15.328,209 15.328,210 15.328,211 12.984,212 23.334,213 5.051,214 15.733,215 4.272,216 2.443,217 1.587,218 1.038,219 0.885,220 0.885,221 4.053,222 1,224 1,225 1,226 633,227 3.674,229 442.521,230 276.215,232 1.679,233 5.009}
{0 CHEMBL2158686,1 1.238,2 13,3 4.608,4 21.229,5 98.031,6 5.544,7 0.261,8 4.073,9 4.222,10 3.338,11 3.55,12 4.976,13 3.463,14 4.661,15 4.883,16 3.573,17 3.935,18 5.42,19 3.795,20 4.959,21 5.229,22 3.658,23 4.103,24 5.752,25 3.918,26 5.11,27 5.414,28 3.539,29 4.092,30 5.849,31 3.877,32 4.974,33 5.281,34 3.46,35 4.011,36 5.674,37 3.797,38 4.878,39 5.178,40 3.421,41 3.935,42 5.629,43 3.728,44 4.797,45 5.099,46 3.296,47 3.828,48 5.534,49 3.618,50 4.63,51 4.932,52 3.114,53 3.687,54 5.299,55 3.469,56 0.086,57 0.745,58 14.658,59 6.065,60 11.028,61 8.581,62 0.194,63 1.162,64 24.584,65 9.653,66 18.547,67 13.907,68 0.32,69 1.454,70 31.825,71 12.062,72 39.643,73 17.77,74 0.47,75 1.479,76 35.525,77 12.59,78 50.866,79 18.66,80 0.251,81 1.352,82 30.692,83 11.502,84 34.709,85 17.034,86 0.212,87 1.245,88 28.111,89 10.608,90 35.648,91 15.662,92 0.212,93 1.118,94 25.833,95 9.64,96 32.443,97 14.194,98 0.168,99 0.956,100 21.653,101 8.398,102 21.767,103 12.27,104 44,105 28,106 0.209,107 0.47,108 0.671,109 0.774,110 0.832,111 0.855,112 3.186,113 1.187,114 -5.52,115 -5.4,116 -5.04,117 34.5,118 1,119 9,122 1,123 2,125 1,129 4,130 2,139 1,140 1,141 1,143 16,148 1,149 18,150 1,152 1,153 1,154 1,155 1,156 2,157 1,158 17,159 1,161 1,162 1,164 2,166 13,167 1,169 1,172 3,173 11,174 2,176 2,177 4,178 10,179 2,181 2,183 3,184 9,185 1,187 1,188 2,189 8,190 1,192 1,193 2,194 7,195 1,196 807,197 15.613,198 15.613,199 15.613,200 15.613,201 15.613,202 14.889,203 12.796,204 9.834,205 15.815,206 11.187,207 11.187,208 11.187,209 11.187,210 11.187,211 10.099,212 10.593,213 4.46,214 11.445,215 4.62,216 3.073,217 1.876,218 1.267,219 0.923,220 0.785,221 3.833,224 1,225 1,226 581,227 4.359,229 91.849,232 2.348,233 4.783}
{0 CHEMBL2158693,1 1.048,2 12.75,3 5.747,4 33.031,5 105.762,6 5.166,7 0.24,8 4.164,9 4.324,10 3.402,11 3.682,12 4.903,13 3.571,14 4.805,15 5.051,16 3.706,17 4.12,18 5.404,19 3.965,20 5.159,21 5.44,22 3.79,23 4.356,24 5.719,25 4.15,26 5.314,27 5.626,28 3.713,29 4.41,30 5.84,31 4.165,32 5.309,33 5.638,34 3.543,35 4.343,36 5.813,37 4.065,38 5.167,39 5.519,40 3.372,41 4.14,42 5.619,43 3.857,44 4.837,45 5.155,46 3.322,47 3.937,48 5.372,49 3.706,50 4.725,51 5.012,52 3.258,53 3.9,54 5.337,55 3.673,56 0.083,57 0.857,58 16.385,59 6.828,60 8.285,61 9.995,62 0.16,63 1.431,64 28.077,65 11.294,66 12,67 16.738,68 0.19,69 1.875,70 37.181,71 15.666,72 17.493,73 22.823,74 0.202,75 2.042,76 40.956,77 17.531,78 21.111,79 25.389,80 0.175,81 1.94,82 39.113,83 17.285,84 21.062,85 24.75,86 0.151,87 1.614,88 32.782,89 14.309,90 16.729,91 20.582,92 0.123,93 1.259,94 25.226,95 10.793,96 14.347,97 15.637,98 0.11,99 1.181,100 23.467,101 10.229,102 15.313,103 14.719,104 31,105 33,106 0.172,107 0.378,108 0.636,109 0.773,110 0.808,111 0.808,112 3.227,113 1.278,114 -2.91,115 -2.92,116 -2.82,117 35.9,118 2,119 10,120 1,122 2,123 1,124 1,129 4,130 2,143 18,149 21,150 3,158 21,159 3,166 19,167 1,173 18,174 1,178 14,179 2,184 12,185 2,189 11,190 1,194 10,195 1,196 878,197 16.162,198 16.162,199 16.162,200 16.162,201 16.162,202 15.463,203 16.884,204 9.939,205 16.297,206 12.264,207 12.264,208 12.264,209 12.264,210 12.264,211 11.206,212 16.242,213 4.557,214 12.51,215 4.952,216 3.698,217 2.126,218 1.297,219 1.078,220 1.078,221 3.891,225 1,226 619,227 3.873,229 179.286,232 2.25,233 4.367}
{0 CHEMBL2158694,1 1.031,2 15.857,3 7.572,4 57.337,5 124.166,6 5.089,7 0.207,8 4.329,9 4.49,10 3.547,11 3.845,12 5.048,13 3.73,14 4.975,15 5.222,16 3.83,17 4.28,18 5.558,19 4.115,20 5.334,21 5.624,22 3.906,23 4.504,24 5.868,25 4.287,26 5.466,27 5.782,28 3.838,29 4.551,30 5.973,31 4.3,32 5.462,33 5.792,34 3.689,35 4.493,36 5.95,37 4.213,38 5.34,39 5.69,40 3.544,41 4.32,42 5.783,43 4.037,44 5.071,45 5.393,46 3.501,47 4.154,48 5.576,49 3.912,50 4.984,51 5.284,52 3.472,53 4.126,54 5.547,55 3.893,56 0.096,57 1.01,58 19.409,59 8.199,60 9.2,61 11.939,62 0.18,63 1.682,64 33.03,65 13.554,66 13.639,67 19.939,68 0.215,69 2.185,70 43.367,71 18.47,72 19.548,73 26.802,74 0.226,75 2.349,76 46.975,77 20.285,78 22.881,79 29.284,80 0.199,81 2.245,82 45.049,83 20.002,84 22.589,85 28.592,86 0.175,87 1.919,88 38.717,89 17.025,90 18.268,91 24.423,92 0.149,93 1.569,94 31.36,95 13.577,96 15.923,97 19.585,98 0.135,99 1.492,100 29.639,101 13.025,102 16.792,103 18.687,104 35,105 37,106 0.163,107 0.342,108 0.579,109 0.726,110 0.791,111 0.82,112 3.373,113 1.309,114 -4.65,115 -4.57,116 -4.29,117 35.5,118 2,119 14,120 1,122 2,123 1,124 1,129 4,130 2,143 22,149 25,150 3,158 25,159 3,166 23,167 1,173 22,174 1,178 18,179 2,184 16,185 2,189 16,190 1,194 16,195 1,196 1454,197 18.99,198 18.99,199 18.99,200 18.99,201 18.99,202 18.291,203 16.884,204 11.939,205 19.125,206 14.264,207 14.264,208 14.264,209 14.264,210 14.264,211 13.206,212 16.242,213 5.557,214 14.51,215 5.217,216 4.083,217 2.589,218 1.658,219 1.25,220 1.066,221 4.043,225 1,226 899,227 4.359,229 220.799,232 2.724,233 4.367}
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