"molecule_id","CATS2D_04_LL","DBI","Eig01_AEA.bo.","Eig01_AEA.dm.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.ed.","Eig01_EA.ri.","Eig02_AEA.bo.","Eig02_AEA.dm.","Eig02_AEA.ed.","Eig02_AEA.ri.","Eig02_EA","Eig02_EA.bo.","Eig02_EA.ed.","Eig02_EA.ri.","Eig03_AEA.ed.","Eig03_EA.ed.","Eig15_EA","Eig15_EA.bo.","Eig15_EA.ed.","Eig15_EA.ri.","Eta_sh_y","GATS2e","GATS2i","GATS2m","GATS2p","GATS2s","GATS2v","GATS4i","GATS5e","GATS5m","GATS5p","GATS5s","GATS5v","GATS6i","JGI1","JGI4","MATS2v","MATS3s","MATS5p","MATS5v","MATS8e","nOHt","NssssC","PHI","P_VSA_LogP_2","P_VSA_MR_2","RBF","SdsCH","SM03_EA.ed.","SM04_EA.ed.","SM05_AEA.ed.","SM05_EA","SM05_EA.ed.","SM05_EA.ri.","SM06_AEA.ed.","SM06_EA","SM06_EA.ed.","SM06_EA.ri.","SM07_AEA.bo.","SM07_AEA.ed.","SM07_EA","SM07_EA.ed.","SM07_EA.ri.","SM08_AEA.bo.","SM08_AEA.ed.","SM08_EA","SM08_EA.ed.","SM08_EA.ri.","SM09_AEA.bo.","SM09_AEA.dm.","SM09_AEA.ed.","SM09_EA","SM09_EA.ed.","SM09_EA.ri.","SM10_AEA.bo.","SM10_AEA.dm.","SM10_AEA.ed.","SM10_AEA.ri.","SM10_EA","SM10_EA.ed.","SM10_EA.ri.","SM11_AEA.dm.","SM11_AEA.ed.","SM11_EA","SM11_EA.ed.","SM11_EA.ri.","SM12_AEA.dm.","SM12_AEA.ed.","SM12_AEA.ri.","SM12_EA","SM12_EA.ed.","SM12_EA.ri.","SM13_AEA.ed.","SM13_EA","SM13_EA.ed.","SM13_EA.ri.","SM14_AEA.ed.","SM14_EA","SM14_EA.ed.","SM14_EA.ri.","SM15_AEA.ed.","SM15_EA","SM15_EA.ed.","SM15_EA.ri.","SpDiam_AEA.bo.","SpDiam_AEA.dm.","SpDiam_AEA.ri.","SpDiam_EA","SpDiam_EA.ed.","SpDiam_EA.ri.","SpMAD_AEA.bo.","SpMAD_AEA.ri.","SpMAD_EA","SpMAD_EA.dm.","SpMAD_EA.ed.","SpMax_AEA.bo.","SpMax_AEA.dm.","SpMax_AEA.ed.","SpMax_AEA.ri.","SpMax_EA","SpMax_EA.ed.","SpMax_EA.ri.","SpMin1_Bh.e.","SpMin1_Bh.i.","SpMin1_Bh.p.","TPSA.Tot.","Uindex","X1A","X3A","X4A","X4Av","X5A","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","ARR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4s","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5s","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1i","ATSC1m","ATSC1p","ATSC1s","ATSC1v","ATSC2e","ATSC2i","ATSC2m","ATSC2p","ATSC2s","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4m","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5m","ATSC5p","ATSC5s","ATSC5v","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC7v","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8s","ATSC8v","BAC","BBI","BIC0","BIC1","BIC2","BIC3","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.003","C.004","C.005","C.006","C.007","C.008","C.011","C.015","C.016","C.017","C.024","C.025","C.026","C.027","C.028","C.033","C.034","C.038","C.040","C.041","C.042","CATS2D_00_DD","CATS2D_00_DP","CATS2D_00_PP","CATS2D_01_AA","CATS2D_01_AN","CATS2D_01_DN","CATS2D_01_LL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_DA","CATS2D_02_DD","CATS2D_02_DL","CATS2D_02_DN","CATS2D_02_LL","CATS2D_02_NL","CATS2D_02_NN","CATS2D_02_PL","CATS2D_02_PN","CATS2D_03_AL","CATS2D_03_AN","pXC50"
{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}
{0 CHEMBL310570,1 21,2 3.606,3 4.835,4 4.017,5 8.105,6 4.75,7 3.762,8 15.544,9 3.719,10 4.528,11 3.598,12 7.353,13 4.251,14 3.278,15 3.94,16 12.452,17 3.183,18 6.692,19 10.802,20 -0.077,21 -0.087,22 -0.189,23 -0.071,24 0.274,25 0.652,26 1.026,27 0.834,28 0.988,29 0.547,30 0.911,31 0.898,32 0.67,33 1.011,34 1.013,35 0.65,36 1.044,37 0.736,38 0.227,39 0.049,40 0.062,41 -0.035,42 -0.047,43 -0.045,44 -0.062,45 1,46 2,47 4.469,48 10.138,49 47.084,50 0.052,51 2.269,52 8.579,53 11.728,54 11.463,55 7.231,56 14.046,57 7.112,58 13.397,59 8.667,60 16.856,61 8.536,62 11.986,63 15.366,64 9.765,65 19.437,66 9.623,67 13.468,68 17.36,69 11.082,70 22.173,71 10.929,72 3.762,73 -0.077,74 19.372,75 12.3,76 24.845,77 12.138,78 3.278,79 15.544,80 21.398,81 -0.189,82 13.591,83 27.57,84 13.42,85 12.452,86 23.435,87 14.857,88 30.278,89 14.678,90 10.802,91 25.48,92 3.94,93 16.148,94 33.006,95 15.961,96 27.531,97 17.436,98 35.73,99 17.24,100 29.588,101 18.733,102 38.462,103 18.529,104 31.649,105 20.032,106 41.194,107 19.82,108 5.835,109 6.017,110 5.81,111 5.762,112 24.667,113 5.719,114 1.592,115 1.553,116 1.554,117 0.088,118 4.971,119 4.835,120 4.017,121 8.105,122 4.75,123 3.762,124 15.544,125 3.719,126 2.02,127 1.991,128 2.112,129 66.29,130 39.517,131 0.421,132 0.165,133 0.103,134 0.062,135 0.063,136 1.53,137 10.586,138 5.64,139 31.81,140 118.095,141 7.566,142 0.485,143 4.088,144 4.198,145 3.72,146 3.729,147 5.123,148 3.666,149 4.663,150 4.818,151 4.142,152 4.187,153 5.653,154 4.114,155 5.005,156 5.191,157 4.217,158 4.384,159 5.988,160 4.29,161 5.234,162 5.46,163 4.298,164 4.513,165 6.15,166 4.383,167 5.31,168 5.562,169 4.186,170 4.53,171 6.149,172 4.353,173 5.226,174 5.502,175 4.115,176 4.414,177 6.056,178 4.225,179 4.971,180 5.231,181 3.915,182 4.184,183 5.864,184 3.985,185 4.664,186 4.927,187 3.61,188 3.867,189 5.546,190 3.695,191 0.06,192 0.817,193 11.659,194 5.645,195 11.411,196 7.048,197 0.075,198 1.419,199 23.292,200 10.184,201 21.06,202 12.874,203 0.234,204 1.912,205 32.297,206 13.595,207 49.269,208 17.49,209 0.358,210 2.274,211 43.705,212 17.289,213 60.553,214 22.752,215 0.455,216 2.362,217 52.367,218 20.065,219 65.334,220 26.317,221 0.436,222 2.23,223 48.392,224 18.028,225 62.288,226 24.114,227 0.352,228 1.801,229 41.72,230 15.19,231 47.135,232 19.064,233 0.23,234 1.372,235 28.712,236 10.39,237 34.543,238 13.173,239 17,240 51,241 0.252,242 0.617,243 0.799,244 0.871,245 0.871,246 0.871,247 3.409,248 1.012,249 -6.12,250 -5.97,251 -5.55,252 44.4,253 2,254 4,255 1,256 1,261 1,263 1,264 1,265 5,266 2,267 2,268 1,270 2,271 1,279 1,282 13,284 5,287 3,289 22,294 8,296 7.848}
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