"molecule_id","GATS8m","MATS5v","SpMin8_Bh.s.","BIC2","Eig04_EA.ri.","IC2","IC3","IDDE","SIC2","SpMin7_Bh.e.","SpMin7_Bh.i.","SpMin7_Bh.m.","SpMin7_Bh.p.","SpMin7_Bh.s.","SpMin7_Bh.v.","SpMin8_Bh.e.","SpMin8_Bh.i.","SpMin8_Bh.v.","ATSC8v","IC4","GATS3e","GATS3m","GATS3s","ATS1p","ATS2p","ATSC2m","ATSC5v","ATSC7v","TIC2","TIC3","GATS5p","ATS5i","SssNH","SpMin1_Bh.s.","GATS6v","JGI7","PW4","ATSC4m","ATSC5m","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","ARR","ATS1e","ATS1i","ATS1m","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4s","ATS4v","ATS5e","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","ATSC2p","ATSC2s","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5p","ATSC5s","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8s","BAC","BBI","BIC0","BIC1","BIC3","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.004","C.005","C.006","C.007","C.008","C.011","C.013","C.016","C.018","C.024","C.025","C.026","C.027","C.028","C.033","C.034","C.040","CATS2D_01_AA","CATS2D_01_LL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_DA","CATS2D_02_DL","CATS2D_02_LL","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_DA","CATS2D_03_DL","CATS2D_03_LL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_DA","CATS2D_04_DL","CATS2D_04_LL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_DA","CATS2D_05_DL","CATS2D_05_LL","CATS2D_06_AA","CATS2D_06_AL","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_LL","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_DL","CATS2D_07_LL","CATS2D_08_AA","CATS2D_08_AL","CATS2D_08_DA","CATS2D_08_DL","CATS2D_08_LL","CATS2D_09_AA","CATS2D_09_AL","CATS2D_09_DL","CATS2D_09_LL","CENT","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.dm.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.dm.","Chi1_EA.ed.","Chi1_EA.ri.","CIC0","CIC1","CIC2","CIC3","CIC4","CIC5","CID","Cl.089","CMC.80","CSI","DBI","D.Dtr05","D.Dtr06","D.Dtr09","D.Dtr10","DECC","DELS","DLS_02","DLS_03","DLS_04","DLS_05","DLS_06","DLS_07","DLS_cons","Dz","ECC","Eig01_AEA.bo.","Eig01_AEA.dm.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.bo.","Eig01_EA.dm.","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.dm.","Eig02_EA.ed.","Eig02_EA.ri.","Eig03_AEA.bo.","Eig03_AEA.dm.","Eig03_AEA.ed.","Eig03_AEA.ri.","Eig03_EA","Eig03_EA.bo.","Eig03_EA.dm.","Eig03_EA.ed.","Eig03_EA.ri.","Eig04_AEA.bo.","Eig04_AEA.dm.","Eig04_AEA.ed.","Eig04_AEA.ri.","Eig04_EA","Eig04_EA.bo.","Eig04_EA.dm.","Eig04_EA.ed.","Eig05_AEA.bo.","Eig05_AEA.dm.","Eig05_AEA.ed.","Eig05_AEA.ri.","Eig05_EA","Eig05_EA.bo.","Eig05_EA.dm.","Eig05_EA.ed.","Eig05_EA.ri.","Eig06_AEA.bo.","Eig06_AEA.dm.","Eig06_AEA.ed.","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.bo.","Eig06_EA.dm.","Eig06_EA.ed.","Eig06_EA.ri.","Eig07_AEA.bo.","Eig07_AEA.dm.","Eig07_AEA.ed.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.bo.","Eig07_EA.dm.","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.bo.","Eig08_AEA.dm.","Eig08_AEA.ed.","Eig08_AEA.ri.","Eig08_EA","Eig08_EA.bo.","Eig08_EA.dm.","Eig08_EA.ed.","Eig08_EA.ri.","Eig09_AEA.bo.","Eig09_AEA.dm.","Eig09_AEA.ed.","Eig09_AEA.ri.","Eig09_EA","Eig09_EA.bo.","Eig09_EA.dm.","Eig09_EA.ed.","Eig09_EA.ri.","Eig10_AEA.bo.","Eig10_AEA.dm.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.ed.","Eig10_EA.ri.","Eig11_AEA.bo.","Eig11_AEA.dm.","Eig11_AEA.ed.","Eig11_AEA.ri.","Eig11_EA","Eig11_EA.bo.","Eig11_EA.ed.","Eig11_EA.ri.","Eig12_AEA.bo.","Eig12_AEA.dm.","Eig12_AEA.ed.","Eig12_AEA.ri.","Eig12_EA","Eig12_EA.bo.","Eig12_EA.ed.","Eig12_EA.ri.","Eig13_AEA.bo.","Eig13_AEA.dm.","Eig13_AEA.ed.","Eig13_AEA.ri.","Eig13_EA","Eig13_EA.bo.","Eig13_EA.ed.","Eig13_EA.ri.","Eig14_AEA.bo.","Eig14_AEA.dm.","Eig14_AEA.ed.","Eig14_AEA.ri.","Eig14_EA","Eig14_EA.bo.","Eig14_EA.ed.","Eig14_EA.ri.","Eig15_AEA.bo.","Eig15_AEA.dm.","Eig15_AEA.ed.","Eig15_AEA.ri.","Eig15_EA","Eig15_EA.bo.","Eig15_EA.ed.","Eig15_EA.ri.","Eta_alpha","Eta_alpha_A","Eta_B","Eta_B_A","Eta_beta","Eta_beta_A","Eta_betaP","Eta_betaP_A","Eta_betaS","Eta_betaS_A","Eta_C","Eta_C_A","pXC50" {1 0.978,2 -0.028,3 0.059,4 0.651,5 2.403,6 3.773,7 4.472,8 4.057,9 0.695,10 0.886,11 0.821,12 1.064,13 1.106,14 0.207,15 1.107,16 0.691,17 0.65,18 1.089,19 6.54,20 4.693,21 0.601,22 0.794,23 0.633,24 3.489,25 3.874,26 9.483,27 8.641,28 5.976,29 162.256,30 192.31,31 1.091,32 4.977,33 2.111,34 1.333,35 0.967,36 0.013,37 0.183,38 27.443,39 30.36,40 1.959,41 10.667,42 4.994,43 24.937,44 98.397,45 10.451,46 0.531,47 3.914,48 3.978,49 3.851,50 5.222,51 3.509,52 4.491,53 4.575,54 4.328,55 6.583,56 3.913,57 4.751,58 4.863,59 4.463,60 4.045,61 6.569,62 4.069,63 4.921,64 5.063,65 4.572,66 4.013,67 7.053,68 4.059,69 4.806,70 4.156,71 3.835,72 6.455,73 3.873,74 4.546,75 4.739,76 3.748,77 3.572,78 6.06,79 3.589,80 4.193,81 4.365,82 3.739,83 3.512,84 5.623,85 3.461,86 4.311,87 4.46,88 4.001,89 3.511,90 5.792,91 3.509,92 0.459,93 1.09,94 5.138,95 4.707,96 110.504,97 3.471,98 1.632,99 2.336,100 7.974,101 325.985,102 6.089,103 1.75,104 2.052,105 15.554,106 10.523,107 339.373,108 8.82,109 2.91,110 3.312,111 12.636,112 533.157,113 9.282,114 2.051,115 1.855,116 11.125,117 375.394,118 1.68,119 1.315,120 21.476,121 7.801,122 312.834,123 6.381,124 0.784,125 1.023,126 11.08,127 5.695,128 123.173,129 0.988,130 1.311,131 20.832,132 8.085,133 245.294,134 87,135 51,136 0.338,137 0.545,138 0.772,139 0.81,140 0.826,141 3.441,142 0.912,143 -5.03,144 -4.93,145 -4.62,146 44.2,154 1,155 2,158 11,159 3,160 2,167 13,168 1,170 2,171 3,172 15,174 4,176 6,177 11,179 10,181 6,182 5,184 10,186 3,187 6,189 4,191 1,192 1,193 10,197 14,200 2,202 11,205 2,206 5,207 1292,208 18.553,209 18.553,210 18.553,211 18.553,212 18.553,213 16.318,214 15.018,215 10.278,216 19.218,217 15.739,218 15.739,219 15.739,220 15.739,221 15.739,222 12.365,223 14.62,224 4.782,225 17.013,226 3.467,227 2.27,228 1.653,229 0.954,230 0.733,231 0.64,232 4.106,234 1,235 665,236 5.244,238 280.057,240 149.452,241 1.711,242 88.906,243 1,244 1,245 0.4,246 0.5,247 1,248 1,249 0.84,250 72.5,251 320,252 5.042,253 4.795,254 8.922,255 4.909,256 4.015,257 4.84,258 3.02,259 17.951,260 3.598,261 4.921,262 4.707,263 7.433,264 4.389,265 3.462,266 4.175,267 3.02,268 13.059,269 3.192,270 4.295,271 4.098,272 6.732,273 3.784,274 2.792,275 4.133,276 0.765,277 9.487,278 2.758,279 3.916,280 3.021,281 6.24,282 3.546,283 2.791,284 3.431,286 9.262,287 3.791,288 2.82,289 5.904,290 3.475,291 2.513,292 2.791,294 7.618,295 2.081,296 3.373,297 2.509,298 5.336,299 3.015,300 2.09,301 2.632,303 6.62,304 1.913,305 3.202,306 1.74,307 4.859,308 2.675,309 1.68,310 2.502,312 5.072,313 1.667,314 3.118,315 1.618,316 4.311,317 2.618,318 1.618,319 2.427,321 3.676,322 1.618,323 2.761,324 1.544,325 4.126,326 2.26,327 1.261,328 1.89,330 3.37,331 1.26,332 2.5,333 1.265,334 3.6,335 2,336 1.116,337 1.5,338 2.797,339 1,340 2.269,341 1,342 3.42,343 1.977,344 1,345 1.244,346 2.275,347 0.936,348 2.234,349 0.918,350 3.414,351 1.735,352 0.745,353 1.099,354 1.797,355 0.735,356 1.263,357 0.51,358 3.268,359 0.933,360 -0.023,361 -0.028,362 -0.064,363 -0.022,364 1.043,365 0.51,366 3.155,367 0.537,368 -0.439,369 -0.634,370 -1.118,371 -0.422,372 1,373 0.51,374 2.93,375 0.382,376 -0.618,377 -0.927,378 -1.478,379 -0.618,380 13.448,381 0.448,382 1.4,383 0.047,384 38,385 1.267,386 19.5,387 0.65,388 18.5,389 0.617,390 24.797,391 0.827,392 5.111} {0 CHEMBL1712120,1 1.088,2 0.138,4 0.739,5 2.404,6 4.168,7 4.524,8 4.057,9 0.794,10 0.886,11 0.821,12 0.955,13 1.078,15 1.089,16 0.691,17 0.65,18 1.081,19 3.846,20 4.524,21 0.741,22 0.914,23 0.734,24 3.364,25 3.752,26 4.709,27 5.569,28 3.326,29 158.402,30 171.911,31 0.802,32 4.815,33 1.968,34 1.208,35 1.047,36 0.016,37 0.183,38 20.649,39 23.358,40 2.33,41 10.667,42 4.32,43 18.658,44 92.829,45 12.521,46 0.5,47 3.851,48 3.897,49 3.912,50 5.264,51 3.427,52 4.419,53 4.483,54 4.401,55 6.592,56 3.842,57 4.64,58 4.718,59 4.544,60 3.893,61 6.574,62 3.975,63 4.839,64 4.957,65 4.673,66 3.828,67 7.08,68 3.962,69 4.663,70 4.213,71 3.589,72 6.454,73 3.707,74 4.313,75 4.469,76 3.895,77 3.36,78 6.008,79 3.449,80 4.018,81 4.15,82 3.801,83 3.324,84 5.585,85 3.334,86 4.193,87 4.314,88 4.078,89 3.292,90 5.806,91 3.378,92 0.699,93 1.069,94 2.201,95 3.887,96 136.397,97 2.113,98 1.76,99 2.18,100 6.701,101 337.09,102 3.809,103 2.036,104 1.836,105 10.032,106 8.503,107 363.469,108 5.454,109 3.112,110 2.89,111 10.379,112 542.204,113 5.861,114 2.492,115 1.526,116 8.619,117 398.349,118 1.782,119 1.09,120 12.623,121 5.848,122 294.595,123 3.805,124 0.791,125 0.832,126 6.05,127 4.199,128 124.562,129 1.294,130 1.078,131 16.368,132 6.56,133 258.242,134 106,135 52,136 0.413,137 0.676,138 0.802,139 0.802,140 0.802,141 3.441,142 0.885,143 -4.01,144 -3.96,145 -3.75,146 39.5,154 1,155 2,158 6,159 1,160 3,162 2,166 2,167 5,168 2,170 2,171 3,172 5,174 5,176 5,177 3,178 2,179 12,180 1,181 4,183 4,184 4,185 2,187 2,189 6,191 1,192 1,193 4,195 6,197 3,199 5,200 2,202 3,204 2,205 1,206 2,207 1284,208 18.346,209 18.346,210 18.346,211 18.346,212 18.346,213 16.196,214 16.62,215 9.952,216 19.187,217 15.706,218 15.706,219 15.706,220 15.706,221 15.706,222 12.423,223 15.261,224 4.607,225 17.325,226 2.918,227 1.435,228 1.079,229 0.724,230 0.724,231 0.724,232 4.102,233 1,234 1,235 664,236 5.292,237 73.735,238 200.73,239 140.074,241 1.711,242 94.889,243 0.83,244 1,245 0.4,247 1,248 1,249 0.75,250 74.833,251 320,252 5.042,253 4.795,254 8.922,255 4.909,256 4.015,257 4.869,258 3.02,259 17.951,260 3.598,261 4.932,262 4.708,263 7.44,264 4.398,265 3.475,266 4.272,267 3.02,268 13.099,269 3.181,270 4.414,271 4.098,272 6.732,273 3.875,274 2.93,275 4.163,276 0.765,277 9.981,278 2.756,279 3.92,280 3.188,281 6.479,282 3.546,283 2.791,284 3.433,286 9.487,287 3.791,288 3.019,289 5.905,290 3.484,291 2.527,292 2.833,294 7.637,295 2.081,296 3.453,297 2.548,298 5.46,299 3.029,300 2.112,301 2.791,303 6.786,304 1.913,305 3.356,306 2.327,307 5.158,308 2.886,309 1.98,310 2.605,312 5.96,313 1.727,314 3.15,315 1.707,316 4.56,317 2.613,318 1.629,319 2.438,321 4.423,322 1.598,323 2.5,324 1.528,325 4.301,326 2,327 1.115,328 1.5,330 3.373,331 1,332 2.5,333 1,334 3.637,335 2,336 1,337 1.5,338 2.275,339 1,340 2.263,341 1,342 3.427,343 1.975,344 1,345 1.241,346 2.263,347 0.934,348 2.114,349 0.915,350 3.414,351 1.557,352 0.658,353 0.94,354 1.758,355 0.563,356 1.29,357 0.693,358 3.268,359 0.95,360 0.025,361 0.03,362 0.068,363 0.021,364 1.252,365 0.51,366 3.215,367 0.729,368 -0.141,369 -0.187,370 -0.355,371 -0.112,372 1,373 0.51,374 2.985,375 0.152,376 -0.832,377 -1,378 -2.357,379 -0.7,380 13.295,381 0.443,382 1.49,383 0.05,384 37.25,385 1.242,386 17.5,387 0.583,388 19.75,389 0.658,390 25.742,391 0.858,392 5.138} {0 CHEMBL1718444,1 1.212,2 0.047,3 0.218,4 0.649,5 2.432,6 3.803,7 4.129,8 3.831,9 0.677,10 0.934,11 0.821,12 1.181,13 1.239,14 0.46,15 1.308,16 0.886,17 0.804,18 1.107,19 6.122,20 4.211,21 0.568,22 0.873,23 0.594,24 3.528,25 3.924,26 19.026,27 12.2,28 7.011,29 186.327,30 202.327,31 0.911,32 5.155,33 2.077,34 1.303,35 0.827,36 0.014,37 0.154,38 46.549,39 37.567,40 1.907,41 11.433,42 5.486,43 30.093,44 100.613,45 9.295,46 0.387,47 4.003,48 4.089,49 3.84,50 5.243,51 3.526,52 4.605,53 4.734,54 4.332,55 6.594,56 3.94,57 4.873,58 5,59 4.443,60 4.131,61 6.617,62 4.122,63 5.137,64 5.348,65 4.502,66 4.105,67 7.087,68 4.096,69 4.928,70 4.037,71 3.884,72 6.404,73 3.856,74 4.584,75 4.817,76 3.824,77 3.636,78 5.937,79 3.582,80 4.273,81 4.398,82 3.892,83 3.573,84 5.815,85 3.516,86 4.577,87 4.748,88 4.004,89 3.51,90 6.102,91 3.535,92 0.394,93 1.142,94 8.879,95 5.541,96 94.035,97 5.037,98 1.697,99 2.386,100 9.36,101 339.867,102 9.045,103 1.641,104 2.149,105 23.148,106 12.283,107 307.181,108 11.943,109 3.197,110 3.325,111 14.748,112 560.958,113 15.212,114 1.963,115 1.844,116 11.816,117 339.352,118 1.42,119 1.323,120 26.754,121 8.746,122 264.208,123 8.866,124 0.67,125 1.017,126 22.902,127 7.291,128 97.763,129 1.481,130 1.27,131 31.757,132 7.851,133 329.907,134 155,135 51,136 0.326,137 0.6,138 0.705,139 0.719,140 0.719,141 3.44,142 0.965,143 -5.18,144 -5.07,145 -4.75,146 38.8,147 3,149 1,154 1,155 2,158 8,159 2,160 2,167 12,168 1,170 2,171 3,172 16,174 4,176 6,177 12,179 8,181 5,182 6,184 6,186 1,187 4,189 4,191 1,192 1,193 8,195 6,196 3,197 8,200 2,202 6,205 2,206 9,207 1372,208 17.611,209 17.611,210 17.611,211 17.611,212 17.611,213 15.978,214 21.082,215 9.421,216 18.288,217 15.205,218 15.205,219 15.205,220 15.205,221 15.205,222 12.668,223 20.503,224 4.361,225 16.494,226 3.708,227 2.098,228 1.812,229 1.486,230 1.404,231 1.404,232 4.083,234 1,235 687,236 5.745,238 237.945,241 2.033,242 87.457,243 0.83,244 1,245 1,246 0.5,247 1,248 1,249 0.9,250 72.5,251 343,252 5.042,253 4.795,254 8.922,255 4.909,256 4.015,257 4.708,258 3.02,259 17.951,260 3.598,261 4.857,262 4.686,263 7.31,264 4.349,265 3.406,266 4.166,267 3.02,268 12.511,269 3.316,270 4.419,271 4.098,272 7.108,273 4.266,274 3.291,275 3.753,276 0.765,277 11.65,278 3.078,279 3.927,280 3.534,281 6.732,282 3.546,283 2.791,284 3.435,286 9.487,287 3.791,288 3.02,289 5.905,290 3.503,291 2.542,292 2.791,294 7.639,295 2.081,296 3.482,297 2.539,298 5.369,299 3.086,300 2.139,301 2.787,303 6.722,304 2.039,305 3.334,306 1.994,307 4.868,308 2.926,309 1.953,310 2.567,312 5.5,313 1.864,314 2.767,315 1.61,316 4.512,317 2.341,318 1.352,319 1.839,321 4.167,322 1.334,323 2.5,324 1.395,325 4.296,326 2,327 1.108,328 1.5,330 3.359,331 1,332 2.5,333 1,334 3.414,335 2,336 1,337 1.5,338 2.275,339 1,340 2.262,341 1,342 3.414,343 1.971,344 1,345 1.239,346 2.275,347 0.931,348 1.263,349 0.51,350 3.286,351 0.934,352 -0.021,353 -0.025,354 -0.058,355 -0.02,356 1,357 0.51,358 3.268,359 0.484,360 -0.485,361 -0.636,362 -1.208,363 -0.461,364 0.915,365 0.51,366 3,367 0.152,368 -0.833,369 -1,370 -2.36,371 -0.7,372 0.53,373 0.51,374 2.772,376 -1,377 -1,378 -3,379 -0.7,380 13.448,381 0.448,382 1.692,383 0.056,384 33.5,385 1.117,386 15.5,387 0.517,388 18,389 0.6,390 29.79,391 0.993,392 5.607} {0 CHEMBL1727326,1 1.033,2 -0.058,4 0.712,5 2.402,6 4.106,7 4.69,8 4.057,9 0.761,10 0.827,11 0.771,12 1.023,13 1.062,14 0.098,15 1.089,16 0.691,17 0.65,18 1.05,19 5.587,20 4.737,21 0.635,22 0.8,23 0.657,24 3.454,25 3.831,26 8.438,27 7.585,28 5.307,29 172.438,30 196.968,31 1.143,32 4.913,33 2.071,34 1.273,35 1.019,36 0.013,37 0.183,38 24.499,39 27.157,40 2.051,41 10.667,42 4.272,43 18.247,44 95.868,45 10.724,46 0.531,47 3.902,48 3.966,49 3.856,50 5.231,51 3.487,52 4.477,53 4.562,54 4.333,55 6.586,56 3.886,57 4.725,58 4.835,59 4.471,60 3.987,61 6.571,62 4.035,63 4.895,64 5.039,65 4.576,66 3.951,67 7.064,68 4.022,69 4.75,70 4.152,71 3.789,72 6.427,73 3.843,74 4.52,75 4.708,76 3.754,77 3.532,78 6.06,79 3.565,80 4.174,81 4.35,82 3.744,83 3.457,84 5.63,85 3.424,86 4.267,87 4.408,88 4.001,89 3.459,90 5.785,91 3.477,92 0.501,93 1.105,94 4.466,95 4.467,96 114.721,97 3.127,98 1.651,99 2.313,100 7.482,101 325.869,102 5.412,103 1.793,104 2.016,105 13.999,106 9.589,107 340.282,108 7.71,109 2.941,110 3.215,111 11.505,112 526.41,113 8.018,114 2.042,115 1.794,116 10.333,117 366.114,118 1.732,119 1.267,120 19.707,121 7.339,122 318.337,123 5.69,124 0.81,125 0.985,126 10.696,127 5.19,128 127.764,129 1.007,130 1.276,131 19.042,132 7.464,133 243.275,134 87,135 51,136 0.356,137 0.599,138 0.813,139 0.821,140 0.821,141 3.441,142 0.899,143 -4.02,144 -3.97,145 -3.76,146 42.9,154 1,155 2,158 9,159 2,160 2,161 1,162 1,167 9,168 1,169 2,170 2,171 3,172 8,174 5,176 5,177 5,178 2,179 9,180 1,181 5,182 2,184 8,186 2,187 3,189 6,191 1,192 1,193 6,195 2,197 9,199 1,200 2,202 8,205 1,206 4,207 1292,208 18.553,209 18.553,210 18.553,211 18.553,212 18.553,213 16.318,214 15.018,215 10.278,216 19.279,217 15.739,218 15.739,219 15.739,220 15.739,221 15.739,222 12.365,223 14.62,224 4.782,225 17.11,226 3.341,227 1.935,228 1.287,229 0.703,230 0.655,231 0.655,232 4.106,234 1,235 665,236 5.244,238 280.057,240 149.452,241 1.711,242 90.621,243 0.83,244 1,245 0.4,246 0.5,247 1,248 1,249 0.82,250 73,251 320,252 5.042,253 4.795,254 8.922,255 4.909,256 4.015,257 4.84,258 3.02,259 17.951,260 3.598,261 4.921,262 4.707,263 7.433,264 4.385,265 3.462,266 4.175,267 3.02,268 13.059,269 3.175,270 4.295,271 4.098,272 6.732,273 3.772,274 2.792,275 4.133,276 0.765,277 9.487,278 2.73,279 3.916,280 3.021,281 6.24,282 3.546,283 2.791,284 3.431,286 9.262,287 3.791,288 2.82,289 5.904,290 3.474,291 2.513,292 2.791,294 7.618,295 2.081,296 3.373,297 2.509,298 5.336,299 3.015,300 2.09,301 2.632,303 6.62,304 1.913,305 3.202,306 1.74,307 4.859,308 2.671,309 1.68,310 2.502,312 5.072,313 1.662,314 3.118,315 1.618,316 4.311,317 2.586,318 1.618,319 2.427,321 3.676,322 1.563,323 2.761,324 1.544,325 4.126,326 2.25,327 1.261,328 1.89,330 3.37,331 1.246,332 2.5,333 1.265,334 3.6,335 2,336 1.116,337 1.5,338 2.797,339 1,340 2.269,341 1,342 3.42,343 1.977,344 1,345 1.244,346 2.275,347 0.935,348 2.234,349 0.918,350 3.414,351 1.707,352 0.745,353 1.099,354 1.797,355 0.713,356 1.263,357 0.51,358 3.268,359 0.932,360 -0.023,361 -0.028,362 -0.064,363 -0.022,364 1.043,365 0.51,366 3.155,367 0.523,368 -0.439,369 -0.634,370 -1.118,371 -0.416,372 1,373 0.51,374 2.93,375 0.36,376 -0.618,377 -0.927,378 -1.478,379 -0.603,380 13.348,381 0.445,382 1.4,383 0.047,384 38.5,385 1.283,386 19.5,387 0.65,388 19,389 0.633,390 24.475,391 0.816,392 4.699} {0 CHEMBL1735739,1 0.955,2 0.082,3 0.017,4 0.723,5 2.313,6 4.083,7 4.571,8 3.798,9 0.762,10 0.802,11 0.735,12 1.069,13 1.062,14 0.151,15 1.089,16 0.722,17 0.667,18 1.029,19 5.28,20 4.571,21 0.707,22 0.879,23 0.692,24 3.356,25 3.707,26 11.747,27 7.965,28 5.396,29 167.395,30 187.395,31 0.939,32 4.901,33 2.015,34 1.191,35 1.126,36 0.017,37 0.168,38 26.331,39 28.566,40 2.05,41 10.607,42 4.069,43 16.556,44 88.41,45 10.472,46 0.414,47 3.866,48 3.929,49 3.8,50 5.196,51 3.396,52 4.45,53 4.543,54 4.267,55 6.571,56 3.776,57 4.658,58 4.757,59 4.378,60 3.863,61 6.549,62 3.925,63 4.854,64 4.998,65 4.481,66 3.823,67 7.025,68 3.912,69 4.721,70 4.065,71 3.668,72 6.398,73 3.723,74 4.431,75 4.612,76 3.678,77 3.45,78 5.964,79 3.469,80 4.207,81 4.39,82 3.665,83 3.34,84 5.685,85 3.312,86 4.219,87 4.368,88 3.947,89 3.281,90 5.746,91 3.332,92 0.556,93 1.034,94 5.125,95 4.559,96 115.705,97 3.333,98 1.789,99 2.139,100 7.471,101 332.775,102 5.646,103 1.839,104 1.824,105 14.913,106 9.321,107 331.428,108 7.281,109 3.035,110 2.958,111 10.741,112 537.833,113 7.812,114 2.277,115 1.627,116 9.467,117 374.648,118 1.646,119 1.146,120 20.757,121 7.113,122 291.669,123 5.744,124 0.999,125 0.833,126 13.19,127 5.144,128 159.992,129 1.138,130 1.109,131 21.88,132 6.894,133 252.604,134 111,135 46,136 0.363,137 0.637,138 0.81,139 0.81,140 0.81,141 3.374,142 0.914,143 -3.99,144 -3.94,145 -3.74,146 39,150 1,154 1,155 2,158 8,159 1,160 3,167 6,168 1,169 2,170 2,171 3,172 7,174 5,176 6,177 3,179 7,181 4,183 2,184 6,185 1,186 1,187 4,189 2,191 1,193 6,195 2,197 6,199 2,200 2,202 3,204 1,205 2,206 1,207 1082,208 17.009,209 17.009,210 17.009,211 17.009,212 17.009,213 15.337,214 19.332,215 9.331,216 17.865,217 14.175,218 14.175,219 14.175,220 14.175,221 14.175,222 11.559,223 19.899,224 4.262,225 15.649,226 3.308,227 1.763,228 1.275,229 0.787,230 0.787,231 0.787,232 4.021,234 1,235 596,236 5.292,238 217.558,241 1.778,242 88.854,243 1,244 1,245 0.6,246 0.5,247 1,248 1,249 0.87,250 69.5,251 297,252 5.042,253 4.795,254 8.922,255 4.909,256 4.015,257 4.711,258 3.02,259 17.951,260 3.598,261 4.859,262 4.687,263 7.311,264 4.315,265 3.396,266 4.166,267 3.02,268 12.528,269 3.094,270 3.952,271 4.098,272 6.732,273 3.546,274 2.791,275 3.485,276 0.86,277 9.487,278 2.463,279 3.854,280 3.02,281 5.905,282 3.532,283 2.57,284 3.379,285 0.765,286 7.655,287 3.791,288 2.808,289 5.466,290 3.393,291 2.445,292 2.791,294 7.155,295 2.081,296 3.363,297 2.526,298 5.258,299 3.009,300 2.087,301 2.594,303 6.525,304 1.901,305 3.04,306 1.776,307 4.63,308 2.553,309 1.588,310 2.229,312 4.504,313 1.522,314 2.618,315 1.555,316 4.297,317 2.119,318 1.148,319 1.664,321 3.365,322 1.114,323 2.5,324 1.221,325 3.509,326 2,327 1.086,328 1.5,330 2.552,331 1,332 2.262,333 1,334 3.414,335 1.968,336 1,337 1.238,338 2.275,339 0.929,340 1.583,341 0.936,342 3.268,343 1.293,344 0.428,345 0.48,346 0.622,347 0.366,348 1.263,349 0.51,350 3.246,351 0.929,352 -0.027,353 -0.033,354 -0.074,355 -0.025,356 1,357 0.51,358 2.965,359 0.276,360 -0.67,361 -0.882,362 -1.431,363 -0.619,364 0.752,365 0.51,366 2.703,367 0.153,368 -0.826,369 -1,370 -2.283,371 -0.7,372 0.583,373 0.51,374 2.583,375 0.12,376 -0.846,377 -1,378 -2.383,379 -0.7,380 12.281,381 0.439,382 1.366,383 0.049,384 33.5,385 1.196,386 16,387 0.571,388 17.5,389 0.625,390 23.396,391 0.836,392 5.636} {0 CHEMBL259067,1 1.065,2 -0.181,3 0.208,4 0.79,5 2.487,6 4.841,7 5.35,8 5.044,9 0.83,10 1.253,11 1.21,12 1.459,13 1.447,14 0.528,15 1.449,16 1,17 0.985,18 1.201,19 10.905,20 5.42,21 1.209,22 0.98,23 1.021,24 3.641,25 3.994,26 21.926,27 13.355,28 12.667,29 275.945,30 304.965,31 1.127,32 5.093,33 2.767,34 1.179,35 0.979,36 0.013,37 0.185,38 27.616,39 29.376,40 1.592,41 14.333,42 2.199,43 4.834,44 118.157,45 7.939,46 0.333,47 4.161,48 4.25,49 3.773,50 5.325,51 3.661,52 4.707,53 4.843,54 4.14,55 5.898,56 4.01,57 4.94,58 5.094,59 4.241,60 4.122,61 6.183,62 4.13,63 4.897,64 5.043,65 4.151,66 4.108,67 6.161,68 4.098,69 4.925,70 4.102,71 4.096,72 6.242,73 4.056,74 4.936,75 5.152,76 3.996,77 4.045,78 6.064,79 3.987,80 4.849,81 5.053,82 3.993,83 3.953,84 6.065,85 3.924,86 4.751,87 4.927,88 3.915,89 3.887,90 6.111,91 3.85,92 0.146,93 0.777,94 10.448,95 5.342,96 13.144,97 6.123,98 0.628,99 1.222,100 8.528,101 48.289,102 10.12,103 1.126,104 1.448,105 30.423,106 10.425,107 83.965,108 12.226,109 0.761,110 1.42,111 10.34,112 79.444,113 12.031,114 0.954,115 1.453,116 10.753,117 112.646,118 0.792,119 1.453,120 31.956,121 10.919,122 81.88,123 14.501,124 0.792,125 1.313,126 29.187,127 9.772,128 74.629,129 1.05,130 1.179,131 25.956,132 8.756,133 120.297,134 31,135 50,136 0.26,137 0.596,138 0.873,139 0.884,140 0.89,141 3.531,142 0.884,143 -2.6,144 -2.63,145 -2.56,146 42.1,147 2,151 4,153 1,156 1,157 1,158 6,159 2,160 4,165 3,167 6,168 2,169 9,170 1,171 2,172 6,173 4,174 12,175 1,176 1,177 5,179 8,180 1,182 3,183 3,184 12,185 2,186 2,187 4,188 1,189 9,192 2,193 1,194 2,195 7,196 1,197 6,198 6,199 2,200 1,201 1,202 9,203 1,204 2,206 5,207 1987,208 22.3,209 22.3,210 22.3,211 22.3,212 22.3,213 20.342,214 29.86,215 13.208,216 22.998,217 17.72,218 17.72,219 17.72,220 17.72,221 17.72,222 14.446,223 35.942,224 6.176,225 18.706,226 4.241,227 2.182,228 0.992,229 0.483,230 0.412,231 0.377,232 4.227,234 1,235 1016,236 4.243,238 368.908,240 312.964,241 2.404,242 48.769,243 0.67,244 1,245 1,246 0.5,247 1,248 1,249 0.88,250 74,251 473,252 4.52,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.283,262 3.77,263 6.185,264 3.877,265 2.931,266 3.92,267 1.96,268 9.239,269 2.77,270 3.968,271 3.557,272 6.069,273 3.715,274 2.768,275 3.204,276 1.197,277 8.699,278 2.606,279 3.831,280 3.247,281 5.839,282 3.55,283 2.581,284 3.046,285 0.965,286 7.856,287 3.691,288 3.042,289 5.436,290 3.353,291 2.389,292 2.961,293 0.86,294 7.144,295 2.295,296 3.378,297 2.437,298 5.18,299 3.007,300 2.029,301 2.599,302 0.86,303 6.114,304 1.969,305 3.18,306 2.329,307 4.7,308 2.737,309 1.758,310 2.345,311 0.357,312 4.951,313 1.71,314 2.967,315 2.243,316 4.412,317 2.56,318 1.618,319 2.07,320 0.257,321 4.345,322 1.535,323 2.923,324 2.174,325 4.373,326 2.53,327 1.59,328 2.06,329 0.127,330 4.114,331 1.469,332 2.741,333 1.826,334 3.914,335 2.344,336 1.417,337 1.742,338 3.225,339 1.296,340 2.475,341 1.8,342 3.675,343 2.313,344 1.388,345 1.473,346 2.997,347 1.268,348 2.465,349 1.702,350 3.613,351 2.122,352 1.14,353 1.423,354 2.611,355 1.105,356 2.025,357 1.502,358 3.2,359 1.731,360 0.744,361 0.87,362 1.627,363 0.718,364 1.938,365 1.021,366 3.102,367 1.605,368 0.703,369 0.831,370 1.273,371 0.627,372 1.891,373 0.95,374 2.968,375 1.377,376 0.366,377 0.498,378 0.911,379 0.365,380 15.133,381 0.459,382 0.801,383 0.024,384 42,385 1.273,386 20,387 0.606,388 22,389 0.667,390 27.546,391 0.835,392 4.481} {0 CHEMBL260419,1 1.041,2 -0.094,3 0.219,4 0.779,5 2.314,6 4.708,7 5.259,8 4.548,9 0.818,10 1.181,11 1.112,12 1.459,13 1.434,14 0.528,15 1.448,16 0.983,17 0.952,18 1.187,19 11.465,20 5.334,21 1.159,22 0.933,23 1.009,24 3.604,25 3.972,26 21.499,27 12.834,28 11.877,29 254.235,30 284.009,31 1.018,32 5.015,33 2.803,34 1.245,35 1.036,36 0.012,37 0.187,38 28.375,39 28.191,40 1.538,41 13.533,42 2.881,43 8.298,44 111.86,45 7.565,46 0.364,47 4.097,48 4.197,49 3.677,50 5.201,51 3.605,52 4.647,53 4.797,54 4.022,55 5.739,56 3.958,57 4.892,58 5.077,59 4.111,60 4.094,61 6.003,62 4.065,63 4.854,64 5.038,65 4.023,66 4.041,67 6.009,68 4.001,69 4.823,70 3.932,71 3.981,72 6.077,73 3.918,74 4.745,75 4.964,76 3.798,77 3.924,78 5.806,79 3.841,80 4.711,81 4.921,82 3.798,83 3.887,84 5.83,85 3.818,86 4.678,87 4.882,88 3.732,89 3.83,90 5.833,91 3.755,92 0.063,93 0.742,94 10.752,95 5.121,96 7.835,97 6.24,98 0.372,99 1.188,100 8.353,101 29.409,102 10.462,103 0.666,104 1.428,105 29.866,106 10.498,107 55.358,108 13.328,109 0.494,110 1.373,111 10.226,112 53.471,113 13.04,114 0.775,115 1.32,116 9.793,117 95.13,118 0.444,119 1.263,120 25.887,121 9.303,122 51.801,123 12.723,124 0.519,125 1.2,126 25.164,127 8.885,128 53.497,129 0.566,130 1.132,131 24.505,132 8.699,133 64.344,134 14,135 45,136 0.255,137 0.589,138 0.87,139 0.882,140 0.889,141 3.44,142 0.918,143 -3.14,144 -3.14,145 -3.02,146 42.6,147 1,148 2,151 4,156 1,157 1,158 6,159 2,160 4,165 2,167 8,168 1,169 8,170 1,171 2,172 7,173 2,174 11,175 1,176 1,177 5,179 8,180 1,182 3,183 3,184 7,185 2,186 2,187 5,188 1,189 3,192 2,193 6,194 2,195 5,196 1,197 8,198 2,199 4,200 1,201 1,202 7,203 1,204 4,206 4,207 1540,208 20.646,209 20.646,210 20.646,211 20.646,212 20.646,213 18.818,214 26.446,215 12.49,216 21.153,217 16.286,218 16.286,219 16.286,220 16.286,221 16.286,222 13.281,223 33.198,224 5.905,225 17.078,226 4.216,227 2.192,228 1.047,229 0.495,230 0.421,231 0.384,232 4.141,234 1,235 881,236 3.606,238 325.106,240 275.901,241 2.2,242 36.243,243 1,244 1,245 0.8,246 0.5,247 1,248 1,249 0.9,250 66,251 406,252 4.516,253 3.773,254 6.76,255 4.169,256 3.184,257 4.16,258 1.96,259 11.008,260 3.136,261 4.283,262 3.557,263 6.185,264 3.877,265 2.931,266 3.92,267 1.197,268 9.239,269 2.77,270 3.902,271 3.247,272 6.024,273 3.611,274 2.656,275 3.171,276 0.86,277 8.542,278 2.532,279 3.71,280 3.047,281 5.44,282 3.376,283 2.414,284 2.993,285 0.86,286 7.168,287 3.383,288 2.436,289 5.191,290 3.021,291 2.053,292 2.605,293 0.86,294 6.165,295 1.976,296 3.181,297 2.254,298 4.7,299 2.757,300 1.782,301 2.347,302 0.357,303 4.955,304 1.722,305 2.983,306 2.196,307 4.409,308 2.649,309 1.668,310 2.081,311 0.127,312 4.345,313 1.628,314 2.923,315 2.174,316 4.357,317 2.53,318 1.618,319 2.06,321 4.093,322 1.483,323 2.758,324 1.8,325 3.697,326 2.492,327 1.501,328 1.775,330 3.118,331 1.469,332 2.585,333 1.642,334 3.615,335 2.315,336 1.393,337 1.56,338 2.997,339 1.27,340 2.475,341 1.502,342 3.59,343 2.185,344 1.192,345 1.473,346 2.645,347 1.173,348 1.945,349 1.084,350 3.2,351 1.651,352 0.705,353 0.832,354 1.627,355 0.658,356 1.901,357 1.021,358 3.101,359 1.605,360 0.7,361 0.771,362 1.275,363 0.627,364 1.799,365 0.879,366 2.91,367 1.367,368 0.36,369 0.486,370 0.882,371 0.357,372 1.2,373 0.632,374 2.703,375 0.917,376 -0.037,377 -0.043,378 -0.085,379 -0.035,380 13.967,381 0.466,382 0.606,383 0.02,384 38.25,385 1.275,386 18.5,387 0.617,388 19.75,389 0.658,390 24.251,391 0.808,392 4.668} {0 CHEMBL261113,1 0.971,2 -0.059,3 0.196,4 0.829,5 2.453,6 4.945,7 5.368,8 4.651,9 0.872,10 1.218,11 1.189,12 1.425,13 1.436,14 0.515,15 1.424,16 0.994,17 0.982,18 1.199,19 9.667,20 5.368,21 1.186,22 1,23 1.047,24 3.51,25 3.849,26 19.447,27 11.719,28 11.625,29 252.174,30 273.784,31 1.003,32 4.975,33 2.702,34 1.178,35 1.049,36 0.014,37 0.175,38 25.082,39 26.828,40 1.597,41 12.759,42 1.815,43 3.294,44 104.425,45 7.813,46 0.355,47 4.036,48 4.131,49 3.629,50 5.215,51 3.525,52 4.567,53 4.714,54 3.975,55 5.767,56 3.855,57 4.784,58 4.95,59 4.028,60 3.944,61 6.024,62 3.936,63 4.765,64 4.917,65 3.985,66 3.936,67 6.045,68 3.93,69 4.796,70 3.985,71 3.945,72 6.152,73 3.913,74 4.797,75 4.999,76 3.871,77 3.927,78 5.953,79 3.871,80 4.76,81 4.973,82 3.801,83 3.815,84 5.937,85 3.771,86 4.598,87 4.789,88 3.749,89 3.713,90 5.98,91 3.67,92 0.118,93 0.696,94 9.571,95 4.701,96 11.535,97 5.565,98 0.527,99 1.076,100 7.33,101 42.351,102 9.105,103 0.943,104 1.224,105 26.712,106 8.966,107 77.918,108 10.919,109 0.667,110 1.226,111 8.711,112 84.218,113 10.353,114 0.916,115 1.258,116 9.135,117 108.559,118 0.629,119 1.242,120 27.364,121 9.706,122 68.488,123 12.624,124 0.638,125 1.17,126 27.256,127 8.816,128 77.132,129 0.973,130 0.999,131 22.989,132 7.382,133 106.735,134 31,135 42,136 0.268,137 0.634,138 0.9,139 0.9,140 0.9,141 3.408,142 0.894,143 -2.24,144 -2.28,145 -2.25,146 41.2,147 2,151 3,153 1,156 1,157 1,158 5,159 2,160 1,163 1,164 1,165 3,167 6,168 2,169 9,170 1,172 5,173 3,174 9,175 2,176 1,177 4,179 5,181 1,182 3,183 4,184 10,185 1,186 2,187 4,188 1,189 10,192 2,193 1,195 6,196 1,197 2,198 6,199 4,200 1,201 1,202 5,204 3,206 5,207 1431,208 19.491,209 19.491,210 19.491,211 19.491,212 19.491,213 17.636,214 22.091,215 11.668,216 19.919,217 15.232,218 15.232,219 15.232,220 15.232,221 15.232,222 12.218,223 23.648,224 5.44,225 15.772,226 4.076,227 1.892,228 0.728,229 0.304,230 0.304,231 0.304,232 4.087,234 1,235 774,236 4.243,237 89.15,238 162.09,240 138.459,241 2.319,242 42.493,243 1,244 0.83,245 1,246 0.5,247 1,248 1,249 0.9,250 65,251 370,252 4.519,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 3.971,262 3.768,263 6.069,264 3.717,265 2.769,266 3.482,267 1.962,268 8.695,269 2.613,270 3.927,271 3.545,272 5.839,273 3.583,274 2.599,275 3.198,276 1.197,277 7.845,278 2.552,279 3.807,280 3.042,281 5.38,282 3.496,283 2.516,284 3.015,285 0.965,286 7.051,287 3.575,288 2.739,289 5.246,290 3.221,291 2.216,292 2.786,293 0.574,294 6.369,295 2.211,296 3.208,297 2.33,298 4.846,299 2.795,300 1.836,301 2.375,302 0.321,303 5.293,304 1.755,305 2.973,306 2.25,307 4.388,308 2.562,309 1.591,310 2.081,311 0.257,312 4.121,313 1.539,314 2.744,315 1.826,316 3.914,317 2.348,318 1.417,319 1.749,321 3.228,322 1.304,323 2.656,324 1.702,325 3.686,326 2.267,327 1.273,328 1.701,330 2.764,331 1.26,332 2.465,333 1.541,334 3.494,335 2.122,336 1.14,337 1.423,338 2.602,339 1.105,340 2.118,341 1.502,342 3.126,343 1.731,344 0.744,345 0.927,346 1.372,347 0.718,348 2.026,349 0.972,350 3,351 1.618,352 0.618,353 0.87,354 1.304,355 0.618,356 1.933,357 0.89,358 2.969,359 1.505,360 0.536,361 0.653,362 1.247,363 0.516,364 1.66,365 0.618,366 2.732,367 1.262,368 0.239,369 0.324,370 0.553,371 0.241,372 1.214,373 0.551,374 2.537,375 0.873,376 -0.078,377 -0.093,378 -0.196,379 -0.073,380 13.3,381 0.459,382 0.682,383 0.024,384 35.5,385 1.224,386 16.5,387 0.569,388 19,389 0.655,390 23.525,391 0.811,392 4.481} {0 CHEMBL261114,1 1.027,2 -0.049,3 0.218,4 0.77,5 2.447,6 4.653,7 5.208,8 4.574,9 0.809,10 1.116,11 1.06,12 1.385,13 1.305,14 0.514,15 1.334,16 0.977,17 0.96,18 1.182,19 10.771,20 5.32,21 1.117,22 0.965,23 0.994,24 3.592,25 3.938,26 20.507,27 12.881,28 12.6,29 251.254,30 281.254,31 0.998,32 5.042,33 2.81,34 1.181,35 1.037,36 0.015,37 0.174,38 28.376,39 28.889,40 1.538,41 13.433,42 2.42,43 5.855,44 112.034,45 7.565,46 0.375,47 4.075,48 4.178,49 3.643,50 5.229,51 3.585,52 4.603,53 4.758,54 3.98,55 5.773,56 3.916,57 4.848,58 5.022,59 4.079,60 4.06,61 6.055,62 4.029,63 4.851,64 5.024,65 4.007,66 4.023,67 6.082,68 3.992,69 4.851,70 3.999,71 4.009,72 6.158,73 3.962,74 4.846,75 5.055,76 3.891,77 3.989,78 5.984,79 3.92,80 4.813,81 5.033,82 3.842,83 3.891,84 5.984,85 3.837,86 4.654,87 4.852,88 3.763,89 3.812,90 5.986,91 3.747,92 0.06,93 0.731,94 10.492,95 5.051,96 10.242,97 6.212,98 0.419,99 1.15,100 7.996,101 39.492,102 10.235,103 0.722,104 1.363,105 28.329,106 10.143,107 71.07,108 12.768,109 0.542,110 1.358,111 9.832,112 82.246,113 12.163,114 0.74,115 1.361,116 9.887,117 101.923,118 0.449,119 1.339,120 28.936,121 10.392,122 68.979,123 13.645,124 0.516,125 1.268,126 28.955,127 9.546,128 75.069,129 0.821,130 1.106,131 24.208,132 8.132,133 101.669,134 31,135 43,136 0.255,137 0.59,138 0.862,139 0.88,140 0.88,141 3.44,142 0.914,143 -3.74,144 -3.7,145 -3.52,146 42.6,147 2,151 3,153 1,156 1,157 1,158 8,159 3,160 1,165 3,167 11,168 2,169 7,170 1,171 1,172 11,173 3,174 9,175 1,176 2,177 7,179 6,181 2,182 3,183 3,184 12,185 1,186 3,187 4,189 12,192 2,193 1,195 9,196 1,197 4,198 5,199 4,200 1,201 1,202 9,204 2,206 10,207 1564,208 20.198,209 20.198,210 20.198,211 20.198,212 20.198,213 18.213,214 22.091,215 12.168,216 20.626,217 15.732,218 15.732,219 15.732,220 15.732,221 15.732,222 12.552,223 23.648,224 5.69,225 16.272,226 4.216,227 2.187,228 1.102,229 0.546,230 0.435,231 0.435,232 4.121,234 1,235 842,236 4.243,238 277.741,240 144.143,241 2.396,242 39.851,243 1,244 0.83,245 0.8,246 0.5,247 1,248 1,249 0.88,250 66,251 403,252 4.519,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 3.97,262 3.768,263 6.069,264 3.717,265 2.769,266 3.448,267 1.962,268 8.695,269 2.612,270 3.908,271 3.545,272 5.839,273 3.574,274 2.592,275 3.198,276 1.197,277 7.845,278 2.539,279 3.805,280 3.042,281 5.37,282 3.486,283 2.504,284 3.015,285 0.965,286 7.023,287 3.575,288 2.723,289 5.244,290 3.219,291 2.214,292 2.787,293 0.574,294 6.365,295 2.21,296 3.209,297 2.33,298 4.845,299 2.797,300 1.837,301 2.376,302 0.321,303 5.291,304 1.756,305 2.976,306 2.25,307 4.388,308 2.563,309 1.591,310 2.102,311 0.257,312 4.121,313 1.541,314 2.909,315 1.826,316 3.914,317 2.481,318 1.485,319 2.054,321 3.231,322 1.477,323 2.742,324 1.702,325 3.691,326 2.342,327 1.41,328 1.743,330 3.124,331 1.296,332 2.5,333 1.646,334 3.614,335 2.123,336 1.141,337 1.5,338 2.616,339 1.106,340 2.465,341 1.502,342 3.247,343 2,344 1,345 1.423,346 2.136,347 1,348 2.026,349 1.071,350 3.185,351 1.731,352 0.745,353 0.871,354 1.478,355 0.718,356 1.948,357 1,358 2.974,359 1.589,360 0.626,361 0.735,362 1.268,363 0.599,364 1.745,365 0.934,366 2.812,367 1.301,368 0.272,369 0.375,370 0.636,371 0.276,372 1.214,373 0.569,374 2.538,375 0.877,376 -0.073,377 -0.087,378 -0.183,379 -0.068,380 13.967,381 0.466,382 0.682,383 0.023,384 37.5,385 1.25,386 18.5,387 0.617,388 19,389 0.633,390 24.337,391 0.811,392 5.492} {0 CHEMBL261115,1 0.947,2 -0.043,3 0.218,4 0.801,5 2.465,6 4.844,7 5.32,8 4.632,9 0.842,10 1.108,11 1.055,12 1.37,13 1.306,14 0.51,15 1.328,16 0.974,17 0.958,18 1.182,19 10.536,20 5.32,21 1.11,22 0.981,23 0.994,24 3.59,25 3.936,26 19.833,27 12.644,28 12.291,29 261.603,30 287.254,31 0.993,32 5.044,33 2.707,34 1.18,35 1.063,36 0.016,37 0.17,38 28.104,39 28.379,40 1.649,41 14.194,42 2.625,43 6.892,44 112.251,45 7.898,46 0.364,47 4.084,48 4.183,49 3.681,50 5.281,51 3.596,52 4.613,53 4.764,54 4.035,55 5.851,56 3.932,57 4.863,58 5.032,59 4.132,60 4.057,61 6.146,62 4.046,63 4.863,64 5.032,65 4.038,66 4.021,67 6.138,68 4.002,69 4.855,70 4.026,71 4.008,72 6.176,73 3.969,74 4.858,75 5.063,76 3.931,77 3.987,78 6.058,79 3.93,80 4.821,81 5.038,82 3.876,83 3.889,84 6.023,85 3.847,86 4.665,87 4.858,88 3.841,89 3.81,90 6.123,91 3.762,92 0.118,93 0.798,94 9.761,95 5.083,96 13.949,97 5.932,98 0.51,99 1.243,100 8.043,101 42.939,102 9.813,103 0.906,104 1.492,105 28.244,106 10.214,107 88.369,108 12.08,109 0.754,110 1.438,111 9.878,112 104.857,113 11.588,114 0.859,115 1.381,116 9.897,117 107.936,118 0.703,119 1.422,120 29.139,121 10.415,122 89.668,123 13.255,124 0.702,125 1.304,126 29.119,127 9.564,128 92.89,129 1.003,130 1.156,131 24.149,132 8.158,133 132.298,134 42,135 45,136 0.273,137 0.618,138 0.88,139 0.88,140 0.88,141 3.471,142 0.896,143 -4.11,144 -4.06,145 -3.84,146 42.6,147 2,151 3,153 1,156 1,157 1,158 7,159 3,160 2,165 3,167 9,168 2,169 7,170 1,171 1,172 9,173 3,174 9,175 1,176 2,177 6,179 6,181 2,182 3,183 3,184 12,185 1,186 2,187 4,189 12,192 2,193 1,195 8,196 1,197 4,198 5,199 3,200 1,201 1,202 9,204 2,206 10,207 1731,208 20.646,209 20.646,210 20.646,211 20.646,212 20.646,213 18.636,214 23.718,215 12.254,216 21.136,217 16.198,218 16.198,219 16.198,220 16.198,221 16.198,222 12.956,223 24.31,224 5.725,225 16.864,226 4.105,227 2.019,228 0.91,229 0.435,230 0.435,231 0.435,232 4.151,234 1,235 917,236 4.301,238 290.416,240 151.555,241 2.406,242 49.476,243 1,244 0.83,245 0.8,246 0.5,247 1,248 1,249 0.88,250 69.5,251 440,252 4.519,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.019,262 3.768,263 6.069,264 3.718,265 2.77,266 3.616,267 1.962,268 8.695,269 2.615,270 3.964,271 3.545,272 5.839,273 3.617,274 2.638,275 3.199,276 1.197,277 7.845,278 2.574,279 3.813,280 3.042,281 5.428,282 3.52,283 2.55,284 3.017,285 0.965,286 7.188,287 3.599,288 2.946,289 5.257,290 3.252,291 2.264,292 2.823,293 0.574,294 6.399,295 2.226,296 3.393,297 2.583,298 4.927,299 3.011,300 2.054,301 2.661,302 0.321,303 5.718,304 1.938,305 3.203,306 2.33,307 4.805,308 2.782,309 1.819,310 2.37,311 0.257,312 5.24,313 1.744,314 2.972,315 2.249,316 4.388,317 2.562,318 1.591,319 2.078,321 4.12,322 1.538,323 2.743,324 1.826,325 3.914,326 2.344,327 1.414,328 1.744,330 3.227,331 1.297,332 2.5,333 1.702,334 3.681,335 2.123,336 1.142,337 1.5,338 2.62,339 1.106,340 2.465,341 1.502,342 3.414,343 2,344 1,345 1.423,346 2.275,347 1,348 2.026,349 1.253,350 3.244,351 1.732,352 0.745,353 0.871,354 1.655,355 0.718,356 1.968,357 1,358 2.98,359 1.662,360 0.709,361 0.81,362 1.27,363 0.67,364 1.806,365 0.944,366 2.873,367 1.324,368 0.298,369 0.413,370 0.706,371 0.301,372 1.215,373 0.62,374 2.538,375 0.886,376 -0.059,377 -0.069,378 -0.147,379 -0.055,380 14.252,381 0.46,382 0.788,383 0.025,384 38.25,385 1.234,386 18.5,387 0.597,388 19.75,389 0.637,390 25.594,391 0.826,392 5.775} {0 CHEMBL265938,1 1.08,2 -0.174,3 0.218,4 0.762,5 2.442,6 4.669,7 5.116,8 4.563,9 0.797,10 1.267,11 1.224,12 1.465,13 1.468,14 0.529,15 1.464,16 1.004,17 0.987,18 1.206,19 11.094,20 5.267,21 1.281,22 0.975,23 1.046,24 3.637,25 3.97,26 22.636,27 14.468,28 13.31,29 270.827,30 296.743,31 1.143,32 5.113,33 2.767,34 1.179,35 0.984,36 0.014,37 0.178,38 28.47,39 30.782,40 1.552,41 14.875,42 2.745,43 7.537,44 118.411,45 7.561,46 0.353,47 4.149,48 4.25,49 3.714,50 5.304,51 3.638,52 4.68,53 4.835,54 4.058,55 5.856,56 3.962,57 4.911,58 5.082,59 4.158,60 4.092,61 6.13,62 4.082,63 4.881,64 5.036,65 4.104,66 4.1,67 6.136,68 4.079,69 4.936,70 4.079,71 4.119,72 6.246,73 4.062,74 4.966,75 5.195,76 3.944,77 4.071,78 6.038,79 3.99,80 4.852,81 5.073,82 3.941,83 3.948,84 6.035,85 3.901,86 4.725,87 4.911,88 3.856,89 3.875,90 6.076,91 3.823,92 0.085,93 0.782,94 11.427,95 5.446,96 11.174,97 6.653,98 0.496,99 1.206,100 8.53,101 44.386,102 10.864,103 0.901,104 1.414,105 30.815,106 10.258,107 78.753,108 12.766,109 0.576,110 1.407,111 10.269,112 74.893,113 12.561,114 0.815,115 1.474,116 11.168,117 109.821,118 0.582,119 1.486,120 33.534,121 11.516,122 75.361,123 15.713,124 0.611,125 1.324,126 29.931,127 9.786,128 70.408,129 0.957,130 1.164,131 25.975,132 8.505,133 110.512,134 48,135 46,136 0.253,137 0.583,138 0.835,139 0.859,140 0.876,141 3.502,142 0.918,143 -3.74,144 -3.7,145 -3.52,146 41.4,147 3,151 3,153 1,156 1,157 1,158 7,159 2,160 3,165 3,167 7,168 2,169 10,170 1,171 2,172 7,173 3,174 11,175 1,176 2,177 6,179 7,182 5,183 3,184 13,185 2,186 2,187 6,189 10,192 2,193 1,194 1,195 7,196 2,197 6,198 6,199 3,200 1,201 1,202 11,204 1,206 7,207 1888,208 21.516,209 21.516,210 21.516,211 21.516,212 21.516,213 19.558,214 27.257,215 12.905,216 22.162,217 16.681,218 16.681,219 16.681,220 16.681,221 16.681,222 13.482,223 30.466,224 5.945,225 17.5,226 4.306,227 2.284,228 1.189,229 0.742,230 0.591,231 0.487,232 4.183,234 1,235 988,236 4.416,238 299.86,240 158.421,241 2.383,242 44.125,243 0.83,244 0.83,245 1,246 1,247 1,248 1,249 0.95,250 71,251 476,252 4.52,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.069,262 3.77,263 6.07,264 3.728,265 2.777,266 3.65,267 1.96,268 8.703,269 2.64,270 3.96,271 3.555,272 5.84,273 3.66,274 2.694,275 3.199,276 1.197,277 7.87,278 2.581,279 3.81,280 3.042,281 5.557,282 3.506,283 2.541,284 3.023,285 0.965,286 7.546,287 3.64,288 2.894,289 5.291,290 3.288,291 2.325,292 2.904,293 0.86,294 6.726,295 2.236,296 3.355,297 2.427,298 5.142,299 2.985,300 2.017,301 2.575,302 0.357,303 6.071,304 1.934,305 3.178,306 2.328,307 4.68,308 2.734,309 1.754,310 2.343,311 0.257,312 4.911,313 1.706,314 2.967,315 2.242,316 4.379,317 2.56,318 1.59,319 2.069,320 0.127,321 4.115,322 1.535,323 2.741,324 1.826,325 3.914,326 2.341,327 1.411,328 1.742,330 3.225,331 1.295,332 2.5,333 1.702,334 3.674,335 2.122,336 1.142,337 1.5,338 2.613,339 1.105,340 2.465,341 1.519,342 3.414,343 2.015,344 1.101,345 1.423,346 2.275,347 1,348 2.192,349 1.502,350 3.224,351 2,352 1,353 1.173,354 1.924,355 0.994,356 2.025,357 1,358 3.073,359 1.731,360 0.744,361 0.87,362 1.274,363 0.718,364 1.911,365 0.953,366 2.965,367 1.39,368 0.383,369 0.513,370 0.938,371 0.38,372 1.356,373 0.702,374 2.643,375 1.052,376 0.084,377 0.1,378 0.178,379 0.08,380 14.8,381 0.463,382 0.75,383 0.023,384 40,385 1.25,386 19.5,387 0.609,388 20.5,389 0.641,390 26.911,391 0.841,392 4.646} {0 CHEMBL408702,1 0.975,2 -0.067,3 0.51,4 0.811,5 2.485,6 4.973,7 5.456,8 5.044,9 0.853,10 1.164,11 1.131,12 1.439,13 1.514,14 0.576,15 1.482,16 1.086,17 1.039,18 1.316,19 10.981,20 5.526,21 1.065,22 0.962,23 0.996,24 3.641,25 4.001,26 22.172,27 13.632,28 13.13,29 283.455,30 310.965,31 1.013,32 5.122,33 2.805,34 1.181,35 1.085,36 0.015,37 0.182,38 29.146,39 30.849,40 1.592,41 14.455,42 2.188,43 4.787,44 117.801,45 7.939,46 0.333,47 4.161,48 4.25,49 3.773,50 5.324,51 3.661,52 4.709,53 4.846,54 4.139,55 5.909,56 4.014,57 4.902,58 5.057,59 4.199,60 4.122,61 6.13,62 4.115,63 4.926,64 5.083,65 4.119,66 4.102,67 6.158,68 4.085,69 4.935,70 4.077,71 4.074,72 6.22,73 4.031,74 4.911,75 5.111,76 3.979,77 4.037,78 6.047,79 3.98,80 4.886,81 5.103,82 3.955,83 3.944,84 6.072,85 3.905,86 4.728,87 4.91,88 3.915,89 3.87,90 6.097,91 3.831,92 0.146,93 0.777,94 10.448,95 5.342,96 13.192,97 6.123,98 0.726,99 1.225,100 8.48,101 50.237,102 10.101,103 0.911,104 1.427,105 28.429,106 10.529,107 75.26,108 12.561,109 0.794,110 1.449,111 10.486,112 90.103,113 12.337,114 0.994,115 1.454,116 10.686,117 109.895,118 0.734,119 1.413,120 30.373,121 10.833,122 77.571,123 13.937,124 0.837,125 1.346,126 31.186,127 9.978,128 88.476,129 1.061,130 1.165,131 25.392,132 8.57,133 111.952,134 31,135 50,136 0.26,137 0.604,138 0.89,139 0.902,140 0.902,141 3.531,142 0.881,143 -3.01,144 -3.01,145 -2.9,146 42.1,147 2,151 3,152 1,153 1,156 1,157 1,158 6,159 3,160 3,165 3,167 8,168 3,169 9,170 1,171 1,172 7,173 3,174 13,175 1,176 2,177 5,179 8,181 1,182 3,183 3,184 12,185 2,186 2,187 4,189 11,190 1,192 2,193 1,194 1,195 7,196 1,197 4,198 7,199 3,200 1,201 1,202 9,203 1,204 1,206 8,207 2037,208 22.3,209 22.3,210 22.3,211 22.3,212 22.3,213 20.342,214 28.691,215 13.161,216 22.872,217 17.703,218 17.703,219 17.703,220 17.703,221 17.703,222 14.403,223 32.796,224 6.143,225 18.476,226 4.241,227 2.134,228 0.86,229 0.377,230 0.307,231 0.307,232 4.225,234 1,235 1027,236 4.359,237 88.447,238 281.538,239 152.119,240 157.898,241 2.529,242 47.757,243 0.67,244 0.83,245 1,246 0.5,247 1,248 1,249 0.86,250 74,251 477,252 4.519,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.289,262 3.768,263 6.193,264 3.896,265 2.941,266 3.924,267 1.962,268 9.256,269 2.803,270 3.966,271 3.546,272 6.069,273 3.716,274 2.768,275 3.2,276 1.392,277 8.695,278 2.607,279 3.818,280 3.313,281 5.839,282 3.542,283 2.57,284 3.02,285 1.197,286 7.845,287 3.647,288 3.041,289 5.315,290 3.334,291 2.358,292 2.916,293 0.965,294 6.783,295 2.291,296 3.502,297 2.634,298 5.221,299 3.152,300 2.153,301 2.743,302 0.574,303 6.33,304 2.135,305 3.205,306 2.33,307 4.84,308 2.787,309 1.825,310 2.371,311 0.532,312 5.278,313 1.749,314 2.972,315 2.249,316 4.389,317 2.562,318 1.591,319 2.079,320 0.321,321 4.211,322 1.538,323 2.886,324 1.992,325 4.364,326 2.477,327 1.534,328 2.024,329 0.257,330 4.12,331 1.439,332 2.743,333 1.826,334 3.914,335 2.344,336 1.415,337 1.744,338 3.227,339 1.297,340 2.465,341 1.771,342 3.682,343 2.127,344 1.144,345 1.423,346 2.624,347 1.117,348 2.224,349 1.702,350 3.461,351 2.113,352 1.122,353 1.204,354 2.49,355 1.103,356 2.026,357 1.502,358 3.256,359 1.732,360 0.745,361 0.871,362 1.67,363 0.718,364 1.965,365 1.185,366 3.045,367 1.669,368 0.709,369 0.819,370 1.272,371 0.677,372 1.837,373 0.943,374 2.972,375 1.378,376 0.409,377 0.509,378 1.002,379 0.388,380 15.133,381 0.459,382 0.801,383 0.024,384 41.5,385 1.258,386 19.5,387 0.591,388 22,389 0.667,390 27.611,391 0.837,392 4.481} {0 CHEMBL408947,1 1.086,2 -0.1,3 0.249,4 0.788,5 2.466,6 4.812,7 5.337,8 4.632,9 0.825,10 1.247,11 1.2,12 1.461,13 1.447,14 0.527,15 1.451,16 0.998,17 0.983,18 1.201,19 11.552,20 5.337,21 1.131,22 0.951,23 0.984,24 3.639,25 3.99,26 22.165,27 14.525,28 12.77,29 274.294,30 304.21,31 1.072,32 5.123,33 2.804,34 1.207,35 0.947,36 0.014,37 0.176,38 29.902,39 31.586,40 1.52,41 14.129,42 3.355,43 11.258,44 116.842,45 7.413,46 0.364,47 4.123,48 4.229,49 3.673,50 5.261,51 3.626,52 4.656,53 4.818,54 4.021,55 5.804,56 3.962,57 4.901,58 5.08,59 4.132,60 4.123,61 6.099,62 4.09,63 4.907,64 5.078,65 4.069,66 4.111,67 6.133,68 4.07,69 4.93,70 4.032,71 4.081,72 6.218,73 4.019,74 4.896,75 5.122,76 3.909,77 4.018,78 5.987,79 3.945,80 4.81,81 5.027,82 3.903,83 3.938,84 5.976,85 3.889,86 4.725,87 4.913,88 3.827,89 3.881,90 6.083,91 3.818,92 0.047,93 0.771,94 11.439,95 5.395,96 9.883,97 6.759,98 0.396,99 1.21,100 8.635,101 40.151,102 11.283,103 0.722,104 1.449,105 30.258,106 10.648,107 70.881,108 13.666,109 0.465,110 1.449,111 10.762,112 73.449,113 13.588,114 0.728,115 1.455,116 11.038,117 110.82,118 0.464,119 1.414,120 31.163,121 10.601,122 68.664,123 14.395,124 0.418,125 1.295,126 28.399,127 9.522,128 58.678,129 0.85,130 1.167,131 26.11,132 8.841,133 114.408,134 45,135 45,136 0.249,137 0.594,138 0.874,139 0.874,140 0.874,141 3.471,142 0.933,143 -4.22,144 -4.16,145 -3.93,146 42.1,147 3,148 1,151 2,153 1,156 1,157 1,158 7,159 3,160 2,165 3,167 11,168 2,169 7,170 1,171 2,172 12,173 3,174 9,175 1,176 2,177 10,179 7,181 1,182 5,183 3,184 13,185 1,186 3,187 4,189 11,192 3,193 1,195 9,196 1,197 6,198 5,199 5,200 1,201 1,202 11,204 2,206 9,207 1705,208 20.809,209 20.809,210 20.809,211 20.809,212 20.809,213 18.851,214 25.503,215 12.299,216 21.238,217 16.143,218 16.143,219 16.143,220 16.143,221 16.143,222 12.922,223 26.123,224 5.651,225 16.698,226 4.313,227 2.205,228 1.021,229 0.496,230 0.496,231 0.496,232 4.151,234 1,235 911,236 4.301,238 286.444,240 150.865,241 2.335,242 40.468,243 1,244 0.83,245 1,246 0.5,247 1,248 1,249 0.9,250 68,251 438,252 4.52,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.067,262 3.77,263 6.07,264 3.73,265 2.777,266 3.648,267 1.96,268 8.703,269 2.664,270 3.959,271 3.555,272 5.84,273 3.669,274 2.691,275 3.199,276 1.197,277 7.869,278 2.594,279 3.809,280 3.042,281 5.552,282 3.513,283 2.538,284 3.022,285 0.965,286 7.522,287 3.635,288 2.767,289 5.278,290 3.303,291 2.312,292 2.9,293 0.357,294 6.636,295 2.279,296 3.348,297 2.353,298 5.132,299 2.993,300 2.008,301 2.57,302 0.257,303 6.048,304 1.974,305 3.177,306 2.323,307 4.677,308 2.734,309 1.748,310 2.342,311 0.127,312 4.898,313 1.711,314 2.967,315 2.236,316 4.379,317 2.56,318 1.59,319 2.069,321 4.115,322 1.535,323 2.741,324 1.826,325 3.914,326 2.341,327 1.41,328 1.742,330 3.225,331 1.295,332 2.5,333 1.702,334 3.673,335 2.122,336 1.14,337 1.5,338 2.612,339 1.105,340 2.465,341 1.502,342 3.414,343 2,344 1,345 1.423,346 2.275,347 1,348 2.025,349 1,350 3.147,351 1.731,352 0.744,353 0.87,354 1.275,355 0.718,356 1.917,357 0.957,358 2.971,359 1.587,360 0.595,361 0.669,362 1.104,363 0.589,364 1.732,365 0.84,366 2.809,367 1.37,368 0.351,369 0.475,370 0.756,371 0.353,372 1.216,373 0.601,374 2.545,375 0.922,376 -0.031,377 -0.036,378 -0.075,379 -0.029,380 14.467,381 0.467,382 0.75,383 0.024,384 38.5,385 1.242,386 19,387 0.613,388 19.5,389 0.629,390 26.427,391 0.852,392 4.602} {0 CHEMBL411889,1 1.065,2 -0.077,3 0.526,4 0.791,5 2.471,6 4.927,7 5.465,8 4.923,9 0.824,10 1.289,11 1.241,12 1.536,13 1.494,14 0.699,15 1.501,16 1.152,17 1.077,18 1.401,19 13.034,20 5.465,21 1.08,22 0.931,23 0.942,24 3.728,25 4.084,26 25.38,27 16.707,28 15.619,29 310.388,30 344.304,31 1.065,32 5.226,33 2.836,34 1.317,35 1.017,36 0.014,37 0.174,38 34.729,39 35.222,40 1.485,41 15.636,42 4.268,43 18.213,44 126.044,45 7.152,46 0.343,47 4.212,48 4.324,49 3.73,50 5.314,51 3.705,52 4.758,53 4.929,54 4.069,55 5.858,56 4.04,57 5.018,58 5.216,59 4.175,60 4.219,61 6.152,62 4.165,63 5.022,64 5.216,65 4.127,66 4.21,67 6.184,68 4.152,69 5.027,70 4.111,71 4.196,72 6.273,73 4.124,74 5.016,75 5.244,76 3.988,77 4.156,78 6.075,79 4.064,80 4.956,81 5.192,82 3.961,83 4.059,84 6.055,85 3.984,86 4.823,87 5.027,88 3.884,89 3.96,90 6.124,91 3.888,92 0.026,93 0.849,94 13.295,95 6.081,96 9.413,97 7.839,98 0.371,99 1.34,100 9.798,101 40.89,102 13.146,103 0.703,104 1.615,105 34.917,106 12.198,107 73.446,108 16.281,109 0.436,110 1.613,111 12.284,112 75.549,113 16.227,114 0.692,115 1.611,116 12.403,117 111.939,118 0.407,119 1.602,120 35.025,121 12.232,122 67.331,123 16.908,124 0.386,125 1.483,126 33.409,127 11.222,128 61.865,129 0.859,130 1.292,131 29.405,132 9.588,133 116.879,134 51,135 47,136 0.238,137 0.577,138 0.877,139 0.877,140 0.877,141 3.531,142 0.966,143 -4.63,144 -4.55,145 -4.28,146 41.3,147 3,148 3,151 2,153 1,156 1,157 1,158 7,159 3,160 2,165 3,167 13,168 2,169 7,170 1,171 2,172 14,173 3,174 9,175 1,176 2,177 12,179 7,181 1,182 8,183 3,184 13,185 1,186 3,187 8,189 11,192 3,193 3,195 9,196 2,197 6,198 5,199 5,200 1,201 2,202 11,204 3,206 9,207 2113,208 22.223,209 22.223,210 22.223,211 22.223,212 22.223,213 20.265,214 25.503,215 13.429,216 22.652,217 17.181,218 17.181,219 17.181,220 17.181,221 17.181,222 13.982,223 26.123,224 6.24,225 17.737,226 4.493,227 2.383,228 1.05,229 0.512,230 0.512,231 0.512,232 4.213,234 1,235 1070,236 4.528,238 313.617,240 166.106,241 2.474,242 41.177,243 0.67,244 0.83,245 1,246 1,247 0.83,248 0.5,249 0.83,250 72,251 516,252 4.52,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.069,262 3.77,263 6.07,264 3.731,265 2.777,266 3.65,267 1.96,268 8.703,269 2.669,270 3.96,271 3.555,272 5.84,273 3.673,274 2.695,275 3.199,276 1.197,277 7.87,278 2.596,279 3.81,280 3.042,281 5.557,282 3.517,283 2.542,284 3.023,285 0.965,286 7.548,287 3.641,288 2.783,289 5.292,290 3.317,291 2.328,292 2.905,293 0.357,294 6.736,295 2.29,296 3.357,297 2.368,298 5.143,299 3.009,300 2.021,301 2.576,302 0.257,303 6.073,304 1.994,305 3.179,306 2.326,307 4.68,308 2.742,309 1.758,310 2.344,311 0.127,312 4.913,313 1.717,314 2.967,315 2.238,316 4.379,317 2.56,318 1.59,319 2.069,321 4.115,322 1.536,323 2.741,324 1.826,325 3.914,326 2.411,327 1.421,328 1.742,330 3.225,331 1.409,332 2.5,333 1.702,334 3.674,335 2.34,336 1.4,337 1.5,338 2.656,339 1.294,340 2.474,341 1.502,342 3.444,343 2.122,344 1.14,345 1.472,346 2.604,347 1.105,348 2.465,349 1.432,350 3.414,351 2,352 1,353 1.423,354 2.275,355 1,356 2.025,357 1,358 3.124,359 1.731,360 0.744,361 0.87,362 1.274,363 0.718,364 1.914,365 0.954,366 2.968,367 1.441,368 0.449,369 0.544,370 1.006,371 0.443,372 1.551,373 0.748,374 2.705,375 1.338,376 0.32,377 0.394,378 0.624,379 0.323,380 15.467,381 0.469,382 0.75,383 0.023,384 39.5,385 1.197,386 19,387 0.576,388 20.5,389 0.621,390 30.008,391 0.909,392 4.513} {0 CHEMBL412079,1 1.143,2 -0.095,3 0.218,4 0.805,5 2.449,6 4.868,7 5.269,8 4.64,9 0.846,10 1.151,11 1.084,12 1.439,13 1.355,14 0.52,15 1.39,16 0.988,17 0.972,18 1.193,19 10.645,20 5.269,21 1.166,22 1.006,23 1.018,24 3.592,25 3.939,26 20.514,27 12.797,28 12.596,29 262.848,30 284.499,31 1.055,32 5.027,33 2.78,34 1.179,35 0.974,36 0.013,37 0.174,38 28.605,39 28.556,40 1.538,41 13.367,42 2.899,43 8.405,44 112.241,45 7.565,46 0.375,47 4.075,48 4.178,49 3.643,50 5.234,51 3.585,52 4.601,53 4.757,54 3.997,55 5.776,56 3.921,57 4.837,58 5.003,59 4.097,60 4.069,61 6.071,62 4.044,63 4.862,64 5.038,65 4.025,66 4.043,67 6.097,68 4.01,69 4.846,70 4.003,71 4.006,72 6.177,73 3.962,74 4.833,75 5.047,76 3.881,77 3.974,78 5.956,79 3.91,80 4.782,81 4.999,82 3.876,83 3.907,84 5.961,85 3.857,86 4.674,87 4.856,88 3.774,89 3.829,90 6.05,91 3.767,92 0.06,93 0.731,94 10.492,95 5.051,96 9.931,97 6.212,98 0.409,99 1.146,100 8.05,101 39.474,102 10.333,103 0.723,104 1.367,105 27.658,106 9.87,107 68.384,108 12.296,109 0.51,110 1.373,111 10.142,112 75.767,113 12.636,114 0.736,115 1.341,116 9.987,117 108.184,118 0.483,119 1.338,120 28.773,121 9.907,122 67.641,123 13.116,124 0.43,125 1.248,126 27.555,127 9.51,128 58.868,129 0.871,130 1.109,131 24.57,132 8.314,133 116.196,134 42,135 44,136 0.255,137 0.608,138 0.872,139 0.872,140 0.872,141 3.44,142 0.91,143 -4.01,144 -3.96,145 -3.75,146 42.6,147 3,151 2,153 1,156 1,157 1,158 7,159 3,160 2,165 3,167 10,168 2,169 7,170 1,171 2,172 11,173 3,174 9,175 1,176 2,177 8,179 7,181 1,182 3,183 3,184 13,185 1,186 3,187 4,189 11,192 2,193 1,195 9,196 1,197 6,198 5,199 4,200 1,201 1,202 11,204 1,206 9,207 1532,208 19.938,209 19.938,210 19.938,211 19.938,212 19.938,213 17.928,214 24.291,215 11.801,216 20.368,217 15.715,218 15.715,219 15.715,220 15.715,221 15.715,222 12.499,223 26.123,224 5.511,225 16.271,226 4.216,227 2.078,228 0.887,229 0.486,230 0.486,231 0.486,232 4.119,234 1,235 836,236 4.183,238 273.445,240 143.454,241 2.324,242 40.011,243 1,244 1,245 0.8,246 0.5,247 1,248 1,249 0.9,250 66,251 401,252 4.52,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 4.051,262 3.77,263 6.07,264 3.727,265 2.776,266 3.629,267 1.96,268 8.702,269 2.647,270 3.957,271 3.555,272 5.84,273 3.652,274 2.676,275 3.198,276 1.197,277 7.867,278 2.586,279 3.805,280 3.042,281 5.522,282 3.498,283 2.525,284 3.019,285 0.965,286 7.437,287 3.611,288 2.698,289 5.219,290 3.259,291 2.261,292 2.875,293 0.357,294 6.296,295 2.245,296 3.317,297 2.332,298 4.967,299 2.953,300 1.975,301 2.543,302 0.257,303 5.773,304 1.93,305 3.17,306 2.28,307 4.641,308 2.723,309 1.733,310 2.337,311 0.127,312 4.831,313 1.703,314 2.966,315 2.218,316 4.378,317 2.56,318 1.59,319 2.068,321 4.114,322 1.535,323 2.741,324 1.826,325 3.914,326 2.341,327 1.41,328 1.742,330 3.225,331 1.295,332 2.5,333 1.702,334 3.673,335 2.122,336 1.14,337 1.5,338 2.612,339 1.105,340 2.465,341 1.502,342 3.414,343 2,344 1,345 1.423,346 2.275,347 1,348 2.025,349 1,350 3.129,351 1.731,352 0.744,353 0.87,354 1.274,355 0.718,356 1.913,357 0.954,358 2.968,359 1.396,360 0.389,361 0.52,362 0.968,363 0.387,364 1.404,365 0.72,366 2.674,367 1.087,368 0.095,369 0.117,370 0.219,371 0.093,372 1.214,373 0.484,374 2.537,375 0.872,376 -0.083,377 -0.1,378 -0.204,379 -0.078,380 13.967,381 0.466,382 0.788,383 0.026,384 38,385 1.267,386 19,387 0.633,388 19,389 0.633,390 24.686,391 0.823,392 4.438} {0 CHEMBL412080,1 1.076,2 -0.08,3 0.27,4 0.79,5 2.471,6 4.824,7 5.28,8 4.632,9 0.827,10 1.211,11 1.164,12 1.442,13 1.396,14 0.526,15 1.412,16 0.993,17 0.979,18 1.194,19 11.656,20 5.385,21 1.108,22 0.961,23 0.977,24 3.639,25 3.989,26 22.176,27 14.138,28 13.293,29 274.965,30 300.965,31 1.013,32 5.124,33 2.842,34 1.23,35 0.963,36 0.014,37 0.173,38 30.29,39 31.667,40 1.52,41 14.258,42 2.741,43 7.513,44 116.789,45 7.413,46 0.364,47 4.123,48 4.229,49 3.673,50 5.256,51 3.626,52 4.658,53 4.818,54 4.005,55 5.801,56 3.958,57 4.912,58 5.099,59 4.099,60 4.114,61 6.083,62 4.072,63 4.906,64 5.083,65 4.032,66 4.083,67 6.104,68 4.038,69 4.925,70 4.009,71 4.063,72 6.187,73 4.002,74 4.913,75 5.143,76 3.913,77 4.035,78 5.993,79 3.955,80 4.853,81 5.068,82 3.878,83 3.938,84 6.029,85 3.88,86 4.74,87 4.947,88 3.78,89 3.849,90 6.045,91 3.777,92 0.047,93 0.771,94 11.439,95 5.395,96 10.105,97 6.759,98 0.406,99 1.214,100 8.584,101 40.441,102 11.195,103 0.73,104 1.448,105 30.877,106 10.86,107 73.115,108 14.023,109 0.494,110 1.43,111 10.714,112 81.217,113 13.569,114 0.764,115 1.459,116 10.624,117 110.571,118 0.433,119 1.435,120 31.644,121 10.985,122 64.38,123 14.994,124 0.467,125 1.315,126 29.951,127 10.031,128 74.826,129 0.885,130 1.183,131 27.068,132 8.679,133 115.278,134 31,135 44,136 0.249,137 0.591,138 0.864,139 0.882,140 0.882,141 3.471,142 0.932,143 -3.95,144 -3.9,145 -3.7,146 42.1,147 2,148 1,151 3,153 1,156 1,157 1,158 8,159 3,160 1,165 3,167 12,168 2,169 7,170 1,171 1,172 13,173 3,174 9,175 1,176 1,177 9,179 6,181 2,182 4,183 3,184 11,185 1,186 4,187 4,189 11,192 3,193 1,195 10,196 1,197 4,198 5,199 5,200 1,201 1,202 7,204 3,206 8,207 1765,208 20.905,209 20.905,210 20.905,211 20.905,212 20.905,213 18.92,214 22.091,215 12.654,216 21.341,217 16.232,218 16.232,219 16.232,220 16.232,221 16.232,222 13.052,223 20.145,224 5.918,225 16.78,226 4.313,227 2.221,228 1.009,229 0.553,230 0.448,231 0.448,232 4.153,234 1,235 923,236 4.359,238 294.438,240 152.167,241 2.477,242 40.053,243 0.83,244 0.83,245 1,246 0.5,247 1,248 1,249 0.88,250 68,251 442,252 4.519,253 3.842,254 6.763,255 4.174,256 3.19,257 4.162,258 2.513,259 11.025,260 3.138,261 3.967,262 3.768,263 6.069,264 3.716,265 2.769,266 3.445,267 1.96,268 8.694,269 2.608,270 3.899,271 3.542,272 5.839,273 3.553,274 2.574,275 3.199,276 1.197,277 7.844,278 2.528,279 3.813,280 3.041,281 5.344,282 3.507,283 2.516,284 3.016,285 0.965,286 6.972,287 3.589,288 2.719,289 5.263,290 3.248,291 2.248,292 2.795,293 0.357,294 6.415,295 2.232,296 3.21,297 2.33,298 4.867,299 2.806,300 1.85,301 2.377,302 0.257,303 5.34,304 1.764,305 2.976,306 2.251,307 4.39,308 2.565,309 1.591,310 2.11,311 0.127,312 4.122,313 1.549,314 2.933,315 1.826,316 3.914,317 2.533,318 1.537,319 2.074,321 3.242,322 1.525,323 2.743,324 1.702,325 3.704,326 2.344,327 1.414,328 1.744,330 3.201,331 1.298,332 2.5,333 1.696,334 3.646,335 2.126,336 1.145,337 1.5,338 2.627,339 1.108,340 2.465,341 1.502,342 3.311,343 2.001,344 1.02,345 1.423,346 2.225,347 1,348 2.217,349 1.365,350 3.247,351 2,352 1,353 1.161,354 2.136,355 0.996,356 2.025,357 1,358 3.004,359 1.731,360 0.744,361 0.87,362 1.273,363 0.717,364 1.895,365 0.946,366 2.942,367 1.367,368 0.347,369 0.474,370 0.84,371 0.349,372 1.215,373 0.611,374 2.544,375 0.927,376 -0.03,377 -0.034,378 -0.074,379 -0.028,380 14.467,381 0.467,382 0.682,383 0.022,384 38,385 1.226,386 18.5,387 0.597,388 19.5,389 0.629,390 26.1,391 0.842,392 4.481} {0 CHEMBL62136,1 0.904,2 -0.029,4 0.651,5 2.379,6 3.71,7 4.379,8 3.913,9 0.684,10 0.886,11 0.821,12 1.115,13 1.062,14 0.218,15 1.107,16 0.691,17 0.65,18 1.089,19 6.162,20 4.443,21 0.701,22 1.093,23 0.737,24 3.405,25 3.773,26 7.626,27 8.166,28 6.618,29 159.516,30 188.31,31 0.972,32 5.08,34 1.232,35 1.051,36 0.022,37 0.166,38 27.798,39 26.304,40 2.036,41 9.774,42 5.446,43 29.661,44 91.632,45 11.195,46 0.375,47 3.923,48 3.985,49 3.889,50 5.294,51 3.463,52 4.548,53 4.643,54 4.438,55 6.823,56 3.861,57 4.777,58 4.893,59 4.506,60 3.964,61 6.662,62 4.022,63 4.964,64 5.091,65 4.689,66 3.967,67 7.109,68 4.08,69 4.931,70 4.429,71 3.866,72 6.947,73 3.995,74 4.749,75 4.942,76 4.078,77 3.695,78 6.407,79 3.784,80 4.522,81 4.711,82 4.025,83 3.568,84 6.127,85 3.618,86 4.486,87 4.628,88 4.247,89 3.462,90 6.141,91 3.593,92 0.804,93 1.367,94 3.419,95 4.924,96 184.677,97 3.268,98 2.27,99 2.785,100 8.111,101 467.052,102 5.471,103 2.421,104 2.088,105 18.905,106 10.774,107 494.82,108 8.048,109 3.542,110 3.428,111 12.573,112 713.706,113 7.91,114 3.401,115 2.369,116 11.2,117 656.375,118 2.894,119 2.06,120 21.946,121 9.479,122 528.687,123 7.489,124 2.021,125 1.565,126 16.331,127 7.723,128 386.9,129 1.915,130 1.888,131 21.638,132 8.643,133 432.282,134 158,135 52,136 0.357,137 0.567,138 0.768,139 0.779,140 0.779,141 3.472,142 0.887,143 -5.07,144 -4.97,145 -4.65,146 39.5,151 1,154 1,155 3,158 9,159 1,160 2,167 8,168 3,169 2,171 1,172 8,174 8,176 2,177 4,179 11,181 2,184 7,187 4,189 2,190 1,193 8,197 8,200 2,202 4,205 2,206 1,207 1505,208 18.37,209 18.37,210 18.37,211 18.37,212 18.37,213 16.718,214 20.327,215 10.067,216 19.342,217 15.727,218 15.727,219 15.727,220 15.727,221 15.727,222 13.228,223 26.201,224 4.697,225 17.593,226 3.39,227 2.194,228 1.717,229 1.047,230 0.983,231 0.983,232 4.116,235 604,236 5.958,238 247.142,241 1.488,242 118.491,243 0.83,244 1,245 0.6,246 0.5,247 1,248 1,249 0.85,250 79,251 303,252 5.042,253 4.795,254 8.922,255 4.91,256 4.015,257 4.774,258 3.02,259 17.951,260 3.598,261 4.955,262 4.732,263 7.73,264 4.484,265 3.562,266 4.167,267 3.02,268 13.949,269 3.263,270 4.125,271 4.263,272 6.732,273 3.881,274 3.076,275 3.5,276 3.02,277 10.112,278 2.522,279 3.947,280 4.098,281 6.453,282 3.546,283 2.791,284 3.121,285 0.765,286 9.487,287 3.791,288 3.038,289 6.002,290 3.545,291 2.596,292 3.034,293 0.4,294 8.221,295 2.085,296 3.588,297 2.82,298 5.854,299 3.17,300 2.236,301 2.791,303 7.352,304 2.081,305 3.379,306 2.019,307 4.992,308 2.922,309 1.947,310 2.624,312 5.318,313 1.869,314 2.713,315 1.727,316 4.344,317 2.26,318 1.318,319 1.793,321 3.624,322 1.234,323 2.5,324 1.348,325 4.033,326 2.016,327 1.107,328 1.5,330 2.886,331 1,332 2.5,333 1.006,334 3.529,335 2,336 1,337 1.5,338 2.288,339 1,340 2.357,341 1,342 3.414,343 2,344 1,345 1.32,346 2.275,347 0.98,348 2.036,349 1,350 3.268,351 1.7,352 0.778,353 0.934,354 2.136,355 0.707,356 1,357 0.51,358 3.247,359 0.547,360 -0.396,361 -0.457,362 -1.068,363 -0.369,364 0.866,365 0.51,366 3.109,367 0.231,368 -0.727,369 -0.969,370 -1.635,371 -0.676,372 0.735,373 0.51,374 2.992,375 0.074,376 -0.887,377 -1,378 -2.347,379 -0.7,380 13.305,381 0.429,382 1.675,383 0.054,384 35,385 1.129,386 15.5,387 0.5,388 19.5,389 0.629,390 28.866,391 0.931,392 5.699}