@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3063

@attribute molecule_id {CHEMBL108294,CHEMBL108343,CHEMBL108540,CHEMBL108931,CHEMBL109236,CHEMBL109291,CHEMBL109601,CHEMBL110995,CHEMBL111705,CHEMBL111745,CHEMBL320132,CHEMBL320510,CHEMBL320712,CHEMBL320750,CHEMBL323480,CHEMBL432621,CHEMBL445116}
@attribute Eta_sh_y numeric
@attribute GATS3p numeric
@attribute MATS3p numeric
@attribute MATS6e numeric
@attribute Psi_e_A numeric
@attribute Psi_i_A numeric
@attribute GATS8e numeric
@attribute GATS3v numeric
@attribute MATS3i numeric
@attribute GATS6i numeric
@attribute AAC numeric
@attribute BIC0 numeric
@attribute IC0 numeric
@attribute SIC0 numeric
@attribute SssNH numeric
@attribute CATS2D_04_DL numeric
@attribute SpMin4_Bh.s. numeric
@attribute ATSC6s numeric
@attribute GATS7s numeric
@attribute SssO numeric
@attribute Eta_L_A 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 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 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.024 numeric
@attribute C.025 numeric
@attribute C.026 numeric
@attribute C.033 numeric
@attribute C.034 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_03_AA numeric
@attribute CATS2D_03_AL 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_DA numeric
@attribute CATS2D_04_DD numeric
@attribute CATS2D_04_LL numeric
@attribute CATS2D_05_AA numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_LL numeric
@attribute CATS2D_06_AA numeric
@attribute CATS2D_06_AL numeric
@attribute CATS2D_06_DA numeric
@attribute CATS2D_06_DL numeric
@attribute CATS2D_06_LL 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_08_AA numeric
@attribute CATS2D_08_AL numeric
@attribute CATS2D_08_DD numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_09_AA numeric
@attribute CATS2D_09_AL numeric
@attribute CATS2D_09_DL numeric
@attribute CATS2D_09_LL 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.80 numeric
@attribute cRo5 numeric
@attribute CSI numeric
@attribute DBI numeric
@attribute D.Dtr05 numeric
@attribute D.Dtr06 numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute DLS_01 numeric
@attribute DLS_02 numeric
@attribute DLS_03 numeric
@attribute DLS_04 numeric
@attribute DLS_05 numeric
@attribute DLS_06 numeric
@attribute DLS_cons numeric
@attribute Dz numeric
@attribute ECC 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.bo. numeric
@attribute Eig01_EA.dm. 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.dm. numeric
@attribute Eig02_EA.ed. numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig03_AEA.bo. numeric
@attribute Eig03_AEA.dm. numeric
@attribute Eig03_AEA.ed. numeric
@attribute Eig03_AEA.ri. numeric
@attribute Eig03_EA numeric
@attribute Eig03_EA.bo. numeric
@attribute Eig03_EA.dm. numeric
@attribute Eig03_EA.ed. numeric
@attribute Eig03_EA.ri. numeric
@attribute Eig04_AEA.bo. numeric
@attribute Eig04_AEA.dm. numeric
@attribute Eig04_AEA.ed. numeric
@attribute Eig04_AEA.ri. numeric
@attribute Eig04_EA numeric
@attribute Eig04_EA.bo. numeric
@attribute Eig04_EA.dm. numeric
@attribute Eig04_EA.ed. numeric
@attribute pXC50 numeric

@data
{1 0.228,2 1.105,3 -0.09,4 0.001,5 7.89,6 2.39,7 1.158,8 1.045,9 -0.152,10 1.025,11 1.431,12 0.222,13 1.431,14 0.229,15 5.947,16 6,17 1.08,18 146.288,19 1.254,20 5.237,21 0.275,22 13.027,23 6.033,24 36.398,25 143.987,26 6.654,27 0.316,28 4.363,29 4.492,30 3.802,31 3.891,32 5.443,33 3.84,34 4.923,35 5.116,36 4.121,37 4.268,38 5.936,39 4.181,40 5.247,41 5.476,42 4.262,43 4.437,44 6.266,45 4.335,46 5.388,47 5.634,48 4.263,49 4.457,50 6.466,51 4.357,52 5.394,53 5.637,54 4.347,55 4.5,56 6.507,57 4.405,58 5.46,59 5.693,60 4.429,61 4.588,62 6.581,63 4.493,64 5.552,65 5.787,66 4.433,67 4.664,68 6.653,69 4.553,70 5.562,71 5.801,72 4.352,73 4.705,74 6.552,75 4.562,76 0.046,77 1.023,78 16.999,79 7.469,80 13.932,81 10.18,82 0.366,83 1.617,84 31.082,85 12.308,86 48.961,87 17.324,88 0.437,89 2.09,90 44.015,91 15.616,92 75.825,93 22.557,94 0.768,95 2.275,96 52.397,97 15.985,98 132.337,99 23.372,100 0.77,101 2.288,102 52.223,103 16.98,104 147.878,105 24.582,106 0.719,107 2.446,108 55.531,109 18.788,110 26.673,111 0.945,112 2.627,113 61.343,114 20.814,115 173.049,116 29.136,117 0.628,118 2.732,119 60.772,120 21.987,121 129.77,122 31.144,123 84,124 50,125 0.519,126 0.706,127 0.826,128 0.851,129 0.851,130 3.642,131 1.03,132 -5.15,133 -5.04,134 -4.72,135 39.5,136 4,137 6,139 1,141 1,142 2,144 9,145 3,149 4,151 20,152 1,153 4,154 2,155 5,156 20,158 8,159 2,160 8,161 14,163 11,164 1,165 1,166 9,167 2,168 13,169 6,170 15,171 1,172 13,173 1,174 5,175 20,176 1,177 11,178 3,179 5,180 25,182 8,184 5,185 24,186 2,187 10,188 5,189 19,190 3065,191 24.609,192 24.609,193 24.609,194 24.609,195 24.609,196 22.704,197 22.877,198 15.032,199 24.871,200 18.578,201 18.578,202 18.578,203 18.578,204 18.578,205 15.538,206 24.724,207 6.926,208 18.861,209 4.817,210 2.895,211 1.688,212 0.912,213 0.75,214 0.75,215 4.307,218 1,219 973,220 5.788,222 323.443,223 1.921,224 48.445,225 0.75,226 0.67,227 0.67,228 0.9,229 1,230 0.67,231 0.74,232 79.5,233 482,234 4.564,235 4.057,236 7.643,237 4.5,238 3.502,239 3.804,240 2.472,241 13.455,242 3.49,243 4.204,244 4.038,245 6.088,246 3.833,247 2.84,248 3.66,249 2.035,250 8.836,251 2.83,252 4.025,253 3.799,254 6.04,255 3.794,256 2.8,257 3.466,258 1.907,259 8.632,260 2.757,261 3.87,262 3.559,263 5.434,264 3.403,265 2.41,266 3.171,267 1.058,268 6.795,269 8.585}
{0 CHEMBL108343,1 0.249,2 1.061,3 -0.081,4 -0.034,5 7.873,6 2.373,7 1.143,8 1.033,9 -0.146,10 1.028,11 1.531,12 0.239,13 1.531,14 0.246,15 5.927,16 4,17 1.066,18 148.59,19 1.368,20 5.238,21 0.287,22 12,23 7.483,24 55.995,25 147.859,26 7.328,27 0.316,28 4.355,29 4.479,30 3.881,31 3.901,32 5.404,33 3.843,34 4.923,35 5.11,36 4.25,37 4.29,38 5.955,39 4.197,40 5.247,41 5.467,42 4.37,43 4.458,44 6.263,45 4.346,46 5.376,47 5.615,48 4.473,49 4.48,50 6.452,51 4.375,52 5.388,53 5.621,54 4.497,55 4.509,56 6.568,57 4.417,58 5.46,59 5.69,60 4.461,61 4.598,62 6.565,63 4.496,64 5.548,65 5.777,66 4.525,67 4.687,68 6.597,69 4.571,70 5.567,71 5.792,72 4.589,73 4.756,74 6.591,75 4.612,76 0.022,77 0.977,78 16.173,79 7.45,80 10.023,81 9.95,82 0.337,83 1.554,84 32.018,85 12.627,86 50.815,87 17.251,88 0.469,89 1.986,90 49.525,91 16.532,92 77.458,93 22.705,94 0.837,95 2.17,96 59.533,97 17.039,98 126.046,99 23.374,100 0.976,101 2.208,102 57.921,103 17.663,104 167.385,105 24.55,106 0.759,107 2.398,108 58.272,109 19.537,110 26.752,111 0.91,112 2.549,113 65.396,114 21.783,115 150.029,116 29.317,117 0.675,118 2.615,119 69.603,120 23.486,121 126.385,122 31.559,123 96,124 51,125 0.525,126 0.71,127 0.828,128 0.853,129 0.853,130 3.642,131 1.075,132 -6.44,133 -6.27,134 -5.82,135 38.7,136 4,137 6,139 1,141 1,142 2,144 8,145 2,146 2,149 3,151 16,152 1,153 3,154 2,155 5,156 21,158 6,159 2,160 8,161 14,163 7,164 1,165 1,166 12,167 2,168 14,169 8,170 15,171 1,172 13,173 1,174 5,175 16,177 11,178 2,179 5,180 23,182 6,184 3,185 28,186 2,187 10,188 7,189 19,190 2996,191 24.186,192 24.186,193 24.186,194 24.186,195 24.186,196 22.296,197 22.755,198 14.75,199 24.711,200 18.668,201 18.668,202 18.668,203 18.668,204 18.668,205 15.722,206 24.303,207 6.91,208 19.45,209 4.697,210 2.866,211 1.677,212 0.924,213 0.76,214 0.76,215 4.305,216 2,219 895,220 5.745,222 321.769,223 1.784,224 50.479,225 0.5,226 0.5,227 0.5,228 0.8,229 1,230 0.5,231 0.61,232 79.667,233 444,234 4.565,235 4.038,236 7.643,237 4.5,238 3.502,239 3.908,240 2.472,241 13.455,242 3.49,243 4.265,244 3.799,245 6.116,246 3.871,247 2.895,248 3.664,249 1.907,250 8.951,251 2.826,252 4.025,253 3.573,254 6.073,255 3.801,256 2.821,257 3.466,258 1.058,259 8.803,260 2.757,261 3.784,262 3.07,263 5.456,264 3.4,265 2.41,266 3.06,267 0.432,268 6.797,269 5.155}
{0 CHEMBL108540,1 0.247,2 1.286,3 -0.28,4 -0.02,5 7.958,6 2.458,7 1.158,8 1.182,9 -0.325,10 0.852,11 1.458,12 0.213,13 1.458,14 0.223,15 5.954,16 6,17 1.128,18 303.225,19 0.752,20 5.629,21 0.229,22 16.843,23 8.046,24 64.732,25 194.336,26 7.343,27 0.444,28 4.583,29 4.695,30 4.12,31 4.177,32 5.759,33 4.14,34 5.112,35 5.273,36 4.481,37 4.574,38 6.226,39 4.51,40 5.46,41 5.648,42 4.637,43 4.761,44 6.579,45 4.682,46 5.692,47 5.923,48 4.596,49 4.764,50 6.854,51 4.676,52 5.631,53 5.858,54 4.648,55 4.776,56 6.741,57 4.697,58 5.674,59 5.865,60 4.784,61 4.875,62 6.968,63 4.814,64 5.729,65 5.911,66 4.856,67 5.025,68 6.939,69 4.933,70 5.979,71 6.237,72 4.816,73 5.055,74 7.077,75 4.934,76 0.028,77 1.222,78 18.1,79 8.822,80 21.186,81 11.313,82 0.406,83 1.987,84 33.641,85 15.005,86 67.526,87 19.977,88 0.185,89 2.737,90 49.75,91 20.471,92 81.943,93 27.317,94 1.377,95 3.212,96 71.149,97 22.963,98 249.392,99 30.182,100 0.688,101 3.005,102 65.06,103 23.627,104 172.808,105 31.128,106 1.455,107 3.101,108 67.404,109 24.11,110 30.279,111 0.419,112 3.519,113 65.157,114 27.549,115 153.635,116 36.113,117 1.262,118 4.2,119 95.279,120 34.174,121 281.925,122 46.434,123 105,124 75,125 0.498,126 0.619,127 0.683,128 0.692,129 0.692,130 3.954,131 0.934,132 -6.6,133 -6.42,134 -5.96,135 45.2,136 4,137 4,139 2,142 2,144 18,145 6,149 6,151 32,152 2,153 8,154 2,155 6,156 34,158 16,160 10,161 26,162 1,163 18,164 4,166 17,168 18,169 6,170 28,171 4,172 12,173 2,174 6,175 40,176 2,177 22,178 2,179 6,180 40,181 2,182 26,183 1,184 2,185 35,187 26,188 2,189 38,190 6802,191 33.683,192 33.683,193 33.683,194 33.683,195 33.683,196 30.134,197 36.305,198 19.713,199 33.833,200 26.406,201 26.406,202 26.406,203 26.406,204 26.406,205 20.857,206 42.811,207 9.143,208 26.594,209 5.081,210 3.121,211 2.297,212 1.855,213 1.796,214 1.796,215 4.637,219 1802,220 6.481,222 917.161,223 2.302,224 72.07,225 0.5,226 0.33,227 0.5,228 0.6,229 0.5,230 0.33,231 0.47,232 109,233 859,234 4.61,235 4.188,236 7.667,237 4.529,238 3.539,239 3.809,240 2.664,241 13.548,242 3.498,243 4.509,244 4.057,245 7.618,246 4.453,247 3.457,248 3.802,249 2.112,250 13.354,251 3.44,252 4.205,253 4.057,254 6.053,255 3.825,256 2.819,257 3.719,258 2.035,259 8.659,260 2.828,261 4.2,262 3.952,263 6.047,264 3.819,265 2.813,266 3.581,267 2.035,268 8.644,269 8.678}
{0 CHEMBL108931,1 0.262,2 1.103,3 -0.092,4 -0.035,5 8.083,6 2.583,7 1.079,8 1.05,9 -0.123,10 0.828,11 1.531,12 0.239,13 1.531,14 0.246,15 5.633,16 4,17 1.042,18 176.215,19 1.053,20 5.192,21 0.28,22 12,23 6.565,24 43.102,25 138.682,26 6.889,27 0.316,28 4.36,29 4.487,30 3.822,31 3.863,32 5.461,33 3.824,34 4.929,35 5.119,36 4.169,37 4.238,38 6.032,39 4.17,40 5.254,41 5.482,42 4.292,43 4.397,44 6.339,45 4.316,46 5.382,47 5.624,48 4.33,49 4.42,50 6.565,51 4.342,52 5.394,53 5.631,54 4.415,55 4.478,56 6.677,57 4.398,58 5.463,59 5.696,60 4.426,61 4.573,62 6.591,63 4.484,64 5.552,65 5.785,66 4.461,67 4.646,68 6.636,69 4.55,70 5.576,71 5.807,72 4.465,73 4.678,74 6.684,75 4.571,76 0.043,77 1.131,78 16.491,79 7.596,80 14.729,81 9.902,82 0.376,83 1.777,84 31.145,85 12.339,86 60.726,87 16.779,88 0.593,89 2.248,90 45.192,91 15.444,92 104.133,93 21.504,94 1.071,95 2.428,96 53.042,97 15.707,98 184.974,99 22.503,100 1.257,101 2.339,102 53.28,103 16.712,104 234.827,105 24.037,106 0.884,107 2.461,108 56.121,109 18.587,110 26.183,111 1.052,112 2.714,113 61.964,114 20.593,115 184.006,116 28.406,117 0.844,118 3.053,119 63.018,120 21.854,121 169.218,122 29.666,123 96,124 51,125 0.525,126 0.71,127 0.828,128 0.853,129 0.853,130 3.642,131 1.016,132 -6.25,133 -6.09,134 -5.66,135 38.7,136 4,137 6,139 1,141 1,142 2,144 8,145 2,146 2,149 3,151 16,152 1,153 3,154 2,155 5,156 17,158 6,159 2,160 8,161 12,163 7,164 1,165 1,166 9,167 2,168 12,169 6,170 15,171 1,172 13,173 1,174 5,175 16,177 11,178 2,179 5,180 19,182 6,184 3,185 22,186 2,187 8,188 5,189 17,190 2996,191 24.186,192 24.186,193 24.186,194 24.186,195 24.186,196 22.296,197 22.808,198 14.75,199 24.563,200 18.668,201 18.668,202 18.668,203 18.668,204 18.668,205 15.722,206 24.367,207 6.91,208 19.164,209 4.697,210 2.866,211 1.677,212 0.924,213 0.76,214 0.76,215 4.305,219 895,220 5.745,222 321.769,223 1.784,224 63.92,225 0.5,226 0.5,227 0.5,228 0.8,229 1,230 0.5,231 0.61,232 82,233 444,234 4.565,235 4.038,236 7.643,237 4.5,238 3.502,239 3.908,240 2.472,241 13.455,242 3.49,243 4.265,244 3.799,245 6.116,246 3.883,247 2.895,248 3.664,249 1.907,250 8.951,251 2.857,252 4.025,253 3.573,254 6.073,255 3.802,256 2.821,257 3.466,258 1.058,259 8.803,260 2.758,261 3.784,262 3.05,263 5.456,264 3.401,265 2.41,266 3.06,267 0.432,268 6.797,269 5.824}
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