"molecule_id","ATSC2s","Eta_epsi_A","GATS2i","GATS2s","GATS4i","GATS4p","GATS4v","GATS6v","GATS7s","H.047","IAC","IC3","IC4","JGI1","MATS2s","MATS3i","MATS4i","MATS4m","MATS4p","MATS4v","MATS5i","MATS6v","P_VSA_MR_5","S1K","TIC0","ZM1MulPer","ZM1Per","ZM1V","ATS2s","ATS3s","ATS6s","Chi0_EA.dm.","DELS","Eig04_AEA.dm.","Eig04_AEA.ri.","Eig05_AEA.dm.","Eig06_AEA.dm.","GATS2e","GATS5e","GATS5s","MATS5e","MATS7e","MATS7s","MAXDN","Psi_i_s","SdO","SpMax4_Bh.s.","SpMax5_Bh.s.","SpMax6_Bh.s.","SpMax7_Bh.s.","SsssCH","ZM1Kup","Eta_alpha_A","GATS5m","JGI4","piPC06","P_VSA_LogP_5","Eta_F_A","P_VSA_MR_7","SpMax1_Bh.m.","AMW","C.024","Eig04_EA","Eta_FL_A","Eta_L_A","Eta_sh_p","GATS1e","GATS1m","GATS2m","GATS8e","JGT","MATS1m","NaaCH","nCbH","P_VSA_LogP_3","P_VSA_MR_6","SaaaC","SM12_AEA.bo.","SPI","SpMax8_Bh.s.","SpMin1_Bh.e.","SpMin1_Bh.m.","TIE","X.","X2A","piPC08","SpMin2_Bh.m.","C.026","Cl.089","Eta_B","Eta_B_A","GATS3m","GATS4m","GATS7m","nArX","nCL","nHM","NsCl","nX","P_VSA_e_4","P_VSA_LogP_8","P_VSA_m_4","SpMin1_Bh.v.","SsCl","X2Av","ATS4m","ATSC6e","ATSC6s","Eig08_EA.ed.","Eig09_AEA.ed.","HVcpx","MATS5s","SaaCH","SM03_AEA.ri.","SpMax3_Bh.s.","SpMax4_Bh.m.","Uindex","AAC","AECC","ALOGP","ALOGP2","AMR","ARR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3v","ATS4e","ATS4i","ATS4p","ATS4s","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5s","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1i","ATSC1m","ATSC1p","ATSC1s","ATSC1v","ATSC2e","ATSC2i","ATSC2m","ATSC2p","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4m","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5m","ATSC5p","ATSC5s","ATSC5v","ATSC6i","ATSC6m","ATSC6p","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.005","C.006","C.008","C.025","C.034","C.035","C.037","C.040","C.041","CATS2D_00_DD","CATS2D_00_DP","CATS2D_00_PP","CATS2D_01_AN","CATS2D_01_DN","CATS2D_01_LL","CATS2D_02_AL","CATS2D_02_AN","CATS2D_02_AP","CATS2D_02_DA","CATS2D_02_DD","CATS2D_02_DL","CATS2D_02_DN","CATS2D_02_DP","CATS2D_02_LL","CATS2D_02_NL","CATS2D_02_PP","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_DA","CATS2D_03_DD","CATS2D_03_DL","CATS2D_03_LL","CATS2D_03_NL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_AN","CATS2D_04_DA","CATS2D_04_DL","CATS2D_04_DN","CATS2D_04_LL","CATS2D_04_PL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_AN","CATS2D_05_DA","CATS2D_05_DD","CATS2D_05_DL","CATS2D_05_DN","CATS2D_05_LL","CATS2D_05_NL","CATS2D_05_PL","CATS2D_06_AA","CATS2D_06_AL","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_LL","CATS2D_06_NL","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_AN","CATS2D_07_DA","CATS2D_07_DD","CATS2D_07_DL","CATS2D_07_DN","CATS2D_07_DP","CATS2D_07_LL","CATS2D_07_NL","CATS2D_07_PN","CATS2D_08_AA","CATS2D_08_AL","CATS2D_08_AP","CATS2D_08_DA","CATS2D_08_DD","CATS2D_08_DL","CATS2D_08_DN","CATS2D_08_DP","CATS2D_08_LL","CATS2D_08_NL","CATS2D_09_AL","CATS2D_09_AP","CATS2D_09_DA","CATS2D_09_DD","CATS2D_09_DL","CATS2D_09_LL","CATS2D_09_NL","CENT","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","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","CMC.50","CMC.80","cRo5","CSI","DBI","D.Dtr03","D.Dtr05","D.Dtr06","D.Dtr09","DECC","Depressant.50","Depressant.80","DLS_01","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.ed.","Eig04_EA.bo.","Eig04_EA.dm.","Eig04_EA.ed.","Eig04_EA.ri.","Eig05_AEA.bo.","Eig05_AEA.ed.","Eig05_AEA.ri.","Eig05_EA","pXC50" {1 87.531,2 0.57,3 1.385,4 0.423,5 0.996,6 0.894,7 0.84,8 1.01,9 1.341,10 5,11 108.509,12 4.681,13 4.807,14 0.3,15 0.196,16 0.013,17 -0.021,18 0.107,19 0.087,20 0.144,21 -0.054,22 -0.039,23 192.982,24 29.143,25 108.509,26 451.169,27 563.77,28 410,29 5.965,30 6.226,31 6.553,32 19.185,33 55.048,34 3.471,35 3.135,36 2.815,37 2.393,38 0.445,39 1.101,40 1.048,41 0.098,42 -0.141,43 -0.152,44 2.858,45 85,46 48.548,47 7.423,48 6.351,49 5.323,50 4.659,51 -2.66,52 478.36,53 0.454,54 1.017,55 0.048,56 4.127,57 16.786,58 0.815,60 3.82,61 6.415,63 2.228,64 0.161,65 0.301,66 0.353,67 0.843,68 1.015,69 0.85,70 0.722,71 0.569,72 -0.033,76 16.923,78 2.228,79 25.787,80 4.326,81 1.822,82 2.027,83 366.468,85 0.347,86 4.344,87 1.999,90 1.087,91 0.035,92 1.109,93 0.882,94 1.101,103 2.014,105 0.216,106 4.113,107 1.33,108 214.203,109 3.51,110 3.807,111 3.497,112 0.158,114 3.51,115 7.427,116 3.488,117 191.248,118 1.573,119 11.903,120 0.453,121 0.206,122 115.24,124 4.268,125 4.425,126 3.628,127 3.632,128 5.391,129 3.601,130 4.823,131 5.047,132 3.955,133 3.997,134 3.918,135 5.151,136 5.401,137 4.016,138 4.177,139 4.074,140 5.283,141 5.56,142 4.226,143 6.315,144 4.139,145 5.263,146 5.498,147 4.261,148 4.243,149 6.635,150 4.19,151 5.342,152 5.584,153 4.167,154 4.289,155 4.21,156 5.329,157 5.574,158 4.145,159 4.327,160 6.448,161 4.227,162 5.392,163 5.66,164 4.213,165 4.341,166 6.671,167 4.224,168 0.118,169 0.91,170 16.701,171 5.629,172 24.938,173 8.628,174 0.501,175 1.296,176 29.464,177 9.114,178 14.32,179 0.856,180 1.523,181 41.713,182 10.923,183 127.718,184 17.868,185 0.819,186 1.585,187 47.454,188 11.424,189 148.466,190 19.398,191 1.229,192 1.63,193 47.636,194 11.132,195 238.111,196 18.663,197 1.669,198 51.675,199 12.151,200 19.844,201 0.966,202 1.717,203 49.908,204 13.373,205 183.131,206 21.221,207 1.216,208 1.735,209 53.05,210 13.833,211 237.306,212 22.681,213 205,214 39,215 0.254,216 0.497,217 0.704,218 0.756,219 0.777,220 0.791,221 3.471,222 1.049,223 -1.62,224 -1.69,225 -1.72,226 29,227 5,228 4,229 2,231 1,232 3,237 4,238 1,239 2,240 2,241 2,242 1,243 1,244 7,245 2,247 2,248 6,249 1,250 4,251 1,252 2,253 6,254 1,255 1,257 4,258 3,259 3,260 6,262 1,264 6,265 1,267 9,269 1,270 2,271 3,272 8,273 1,274 4,276 9,277 1,278 3,279 1,280 2,281 1,282 6,283 3,284 2,285 4,286 6,287 1,288 1,289 4,290 1,292 2,293 4,294 2,295 2,296 9,297 2,298 2,299 2,300 8,301 2,302 5,303 2,304 6,305 1,306 2,307 8,308 1,309 4,310 2,311 3,312 1,313 2,314 8,315 1,316 1954,317 19.035,318 19.035,319 19.035,320 19.035,321 19.035,322 17.996,323 11.587,324 19.26,325 14.789,326 14.789,327 14.789,328 14.789,329 14.789,330 13.185,331 17.779,332 5.526,333 15.118,334 4.536,335 3.031,336 1.751,337 1.428,338 1.301,339 1.214,340 4.097,342 1,344 693,345 6.245,350 1.848,353 0.5,354 0.5,355 0.5,356 0.8,357 1,358 0.33,360 0.52,361 70,362 369,363 4.097,364 3.846,365 6.199,366 3.931,367 2.947,368 3.262,369 2.376,370 9.209,371 2.891,372 3.944,373 3.751,374 6.016,375 3.769,376 2.783,377 3.1,378 1.99,379 8.579,380 2.735,381 3.752,382 3.62,383 5.814,384 3.578,385 2.586,386 2.908,387 1.937,388 7.863,389 2.554,390 3.656,391 4.71,392 2.885,393 1.888,394 5.182,395 2.136,396 3.457,397 4.659,398 3.129,399 2.115,400 7.035} {0 CHEMBL1689603,1 26.71,2 0.536,3 1.215,4 0.529,5 0.965,6 0.861,7 0.83,8 1.023,9 1.395,10 7,11 76.689,12 4.625,13 4.773,14 0.212,15 0.101,16 -0.127,17 -0.016,18 0.161,19 0.062,20 0.113,21 0.12,22 -0.058,23 94.057,24 19.519,25 76.689,26 308.135,27 414.86,28 286,29 5.538,30 5.847,31 5.82,32 11.769,33 24.852,34 2.293,35 3.146,36 2.233,37 2.047,38 0.574,39 1.649,40 1.533,41 -0.195,42 0.174,43 0.121,44 1.778,45 55.833,46 12.473,47 4.559,48 4.289,49 4.205,50 4.12,51 0.463,52 314.196,53 0.475,54 1.075,55 0.031,56 5.969,57 39.33,58 0.761,59 9.047,60 4.093,61 6.361,62 4,63 2.175,64 0.191,65 0.284,66 0.225,67 0.879,68 0.991,69 0.897,70 1.082,71 0.474,72 0.012,73 4,74 4,75 37.905,76 50.512,77 1.746,78 2.175,79 15.75,80 3.972,81 1.936,82 2.036,83 64.375,85 0.31,86 6.733,87 2.018,90 0.706,91 0.028,92 1.021,93 0.834,94 1.047,103 2.026,105 0.209,106 3.761,107 0.352,108 57.328,109 2.936,110 3.584,111 3.298,112 -0.103,113 7.643,114 2.936,115 4.912,116 3.388,117 51.497,118 1.42,119 10.16,120 4.463,121 19.922,122 101.104,123 0.385,124 4.035,125 4.177,126 3.439,127 3.532,128 5.065,129 3.479,130 4.586,131 4.797,132 3.768,133 3.919,134 3.829,135 4.873,136 5.116,137 3.81,138 4.041,139 3.92,140 4.972,141 5.264,142 3.988,143 5.907,144 3.853,145 4.814,146 5.08,147 3.694,148 3.867,149 5.847,150 3.774,151 4.759,152 4.989,153 3.688,154 3.894,155 3.798,156 4.83,157 5.067,158 3.761,159 3.972,160 5.929,161 3.855,162 4.903,163 5.164,164 3.672,165 4.025,166 5.823,167 3.877,168 0.065,169 0.758,170 12.907,171 5.074,172 11.823,173 7.342,174 0.227,175 1.186,176 22.595,177 8.289,178 12.391,179 0.317,180 1.424,181 30.396,182 10.244,183 46.093,184 15.495,185 0.414,186 1.433,187 33.757,188 10.239,189 63.429,190 16.098,191 0.386,192 1.261,193 29.378,194 7.939,195 60.197,196 12.753,197 1.218,198 27.723,199 8.481,200 12.729,201 0.529,202 1.301,203 29.589,204 9.851,205 81.873,206 14.489,207 0.301,208 1.397,209 31.214,210 10.538,211 50.986,212 15.896,213 51,214 35,215 0.239,216 0.575,217 0.733,218 0.777,219 0.802,220 0.839,221 3.266,222 1.037,223 -4.11,224 -4.05,225 -3.84,226 37,227 4,228 2,229 2,231 1,232 1,233 2,234 1,235 1,236 1,237 1,244 11,245 2,248 1,249 1,250 5,253 11,256 1,257 3,258 1,260 5,261 4,264 5,266 2,267 6,269 2,272 7,276 5,278 3,282 5,285 3,286 6,289 3,291 2,292 2,293 3,296 11,300 2,304 6,307 11,309 1,313 3,314 13,316 1001,317 16.259,318 16.259,319 16.259,320 16.259,321 16.259,322 14.789,323 9.781,324 16.448,325 12.826,326 12.826,327 12.826,328 12.826,329 12.826,330 10.535,331 11.673,332 4.643,333 13.121,334 4.335,335 2.331,336 1.389,337 1.13,338 0.982,339 0.76,340 3.926,342 1,343 1,344 518,345 4.472,347 61.828,348 75.152,349 115.378,350 1.459,352 1,353 1,354 1,355 1,356 1,357 1,358 1,359 1,360 1,361 53.5,362 254,363 4.623,364 3.73,365 6.718,366 4.149,367 3.174,368 4.578,369 1.958,370 10.907,371 3.095,372 3.986,373 3.24,374 6.041,375 3.79,376 2.8,377 3.193,378 0.639,379 8.649,380 2.763,381 3.598,382 2.473,383 5.466,384 3.229,385 2.234,386 2.999,387 0.141,388 6.679,389 2.222,390 3.248,391 4.764,392 2.481,394 5.252,395 2.11,396 3.186,397 4.703,398 3.08,399 2.077,400 4.301} {0 CHEMBL1689604,1 28.379,2 0.556,3 1.207,4 0.507,5 0.961,6 0.812,7 0.801,8 1.041,9 1.329,10 6,11 82.965,12 4.662,13 4.773,14 0.241,15 0.115,16 -0.125,17 -0.007,18 0.149,19 0.1,20 0.141,21 0.128,22 -0.088,23 94.057,24 20.788,25 82.965,26 370.293,27 486.23,28 342,29 5.579,30 5.893,31 5.915,32 13.371,33 28.707,34 2.458,35 3.227,36 2.234,37 2.183,38 0.563,39 1.436,40 1.443,41 -0.129,42 0.12,43 0.086,44 1.814,45 59.611,46 12.506,47 4.663,48 4.461,49 4.285,50 4.19,51 0.389,52 348.399,53 0.484,54 0.845,55 0.037,56 6.106,57 42.83,58 0.762,59 48.196,60 4.146,61 6.999,62 3,63 2.233,64 0.186,65 0.286,66 0.269,67 0.811,68 0.769,69 0.714,70 1.014,71 0.514,72 0.003,73 3,74 3,75 28.429,76 44.537,77 1.553,78 2.233,79 17.498,80 3.975,81 1.932,82 2.028,83 72.268,84 1.9,85 0.31,86 6.86,87 2.001,88 1,89 1,90 0.812,91 0.031,92 0.96,93 0.722,94 0.861,95 1,96 1,97 1,98 1,99 1,100 39.149,101 39.149,102 39.149,103 2.014,104 6.06,105 0.214,106 3.891,107 0.488,108 72.626,109 3.646,110 3.658,111 3.328,112 -0.089,113 5.331,114 3.646,115 5.001,116 3.55,117 54.81,118 1.536,119 10.269,120 5.128,121 26.294,122 105.909,123 0.37,124 4.041,125 4.176,126 3.527,127 3.557,128 5.087,129 3.504,130 4.593,131 4.796,132 3.893,133 3.953,134 3.864,135 4.882,136 5.115,137 3.939,138 4.082,139 3.961,140 4.979,141 5.263,142 4.025,143 5.937,144 3.892,145 4.823,146 5.078,147 3.898,148 3.913,149 5.89,150 3.825,151 4.771,152 4.987,153 3.863,154 3.925,155 3.835,156 4.835,157 5.066,158 3.831,159 3.994,160 5.944,161 3.877,162 4.91,163 5.163,164 3.813,165 4.061,166 5.848,167 3.915,168 0.05,169 0.748,170 12.365,171 5.086,172 11.062,173 7.138,174 0.209,175 1.171,176 23.062,177 8.535,178 12.334,179 0.328,180 1.406,181 33.38,182 10.875,183 50.533,184 15.695,185 0.435,186 1.424,187 37.246,188 11.047,189 67.716,190 16.511,191 0.435,192 1.246,193 32.178,194 8.494,195 62.74,196 12.877,197 1.202,198 31.688,199 8.92,200 12.753,201 0.536,202 1.294,203 31.023,204 10.259,205 85.489,206 14.575,207 0.318,208 1.385,209 33.886,210 11.131,211 52.066,212 16.112,213 64,214 37,215 0.258,216 0.596,217 0.75,218 0.783,219 0.802,220 0.839,221 3.304,222 1.052,223 -4.6,224 -4.52,225 -4.25,226 37,227 4,228 2,229 2,231 1,232 1,233 2,234 1,235 1,236 1,237 1,244 9,245 2,248 1,249 1,250 5,253 11,256 1,257 3,258 1,260 5,261 5,264 5,266 2,267 5,269 3,272 6,276 5,278 3,282 6,285 4,286 6,289 3,291 2,292 2,293 3,296 10,300 1,304 5,307 11,309 2,313 4,314 12,316 1078,317 16.706,318 16.706,319 16.706,320 16.706,321 16.706,322 15.211,323 9.92,324 17.032,325 13.309,326 13.309,327 13.309,328 13.309,329 13.309,330 10.948,331 12.314,332 4.727,333 13.871,334 4.219,335 2.204,336 1.292,337 1.093,338 0.982,339 0.76,340 3.962,342 1,343 1,344 543,345 4.528,347 64.685,348 77.918,349 120.055,350 1.521,353 1,354 1,355 1,356 1,357 1,358 1,359 1,360 1,361 55.833,362 267,363 4.638,364 3.73,365 6.728,366 4.163,367 3.19,368 4.599,369 1.958,370 10.958,371 3.101,372 3.989,373 3.276,374 6.042,375 3.79,376 2.801,377 3.268,378 0.639,379 8.65,380 2.764,381 3.756,382 2.849,383 5.507,384 3.285,385 2.368,386 3.132,387 0.141,388 6.903,389 2.222,390 3.387,391 4.968,392 2.729,394 5.764,395 2.16,396 3.24,397 4.711,398 3.081,399 2.078,400 4.301} {0 CHEMBL1689605,1 28.379,2 0.556,3 1.207,4 0.507,5 0.971,6 0.835,7 0.812,8 0.98,9 1.329,10 6,11 82.965,12 4.662,13 4.773,14 0.241,15 0.115,16 -0.125,17 -0.017,18 0.159,19 0.076,20 0.13,21 0.132,22 -0.035,23 94.057,24 20.788,25 82.965,26 370.293,27 486.23,28 342,29 5.579,30 5.892,31 5.887,32 13.371,33 28.551,34 2.454,35 3.228,36 2.234,37 2.157,38 0.563,39 1.504,40 1.48,41 -0.198,42 0.153,43 0.106,44 1.807,45 59.611,46 12.5,47 4.667,48 4.438,49 4.284,50 4.186,51 0.402,52 348.399,53 0.484,54 0.92,55 0.035,56 6.114,57 42.83,58 0.762,59 48.196,60 4.146,61 6.999,62 3,63 2.233,64 0.186,65 0.286,66 0.269,67 0.811,68 0.769,69 0.714,70 0.94,71 0.519,72 0.003,73 3,74 3,75 28.429,76 44.537,77 1.553,78 2.233,79 17.557,80 3.972,81 1.932,82 2.028,83 72.011,84 1.9,85 0.31,86 6.843,87 2.002,88 1,89 1,90 0.812,91 0.031,92 0.96,93 0.713,94 0.946,95 1,96 1,97 1,98 1,99 1,100 39.149,101 39.149,102 39.149,103 2.015,104 5.989,105 0.214,106 3.901,107 0.43,108 67.867,109 3.644,110 3.671,111 3.371,112 -0.126,113 5.34,114 3.644,115 5.002,116 3.549,117 54.852,118 1.536,119 10.808,120 5.128,121 26.294,122 105.909,123 0.37,124 4.041,125 4.176,126 3.527,127 3.557,128 5.087,129 3.504,130 4.593,131 4.796,132 3.893,133 3.953,134 3.864,135 4.882,136 5.115,137 3.939,138 4.082,139 3.961,140 4.979,141 5.263,142 4.019,143 5.946,144 3.888,145 4.822,146 5.078,147 3.833,148 3.909,149 5.877,150 3.816,151 4.766,152 4.989,153 3.842,154 3.919,155 3.83,156 4.838,157 5.065,158 3.847,159 3.994,160 5.968,161 3.878,162 4.905,163 5.164,164 3.742,165 4.04,166 5.831,167 3.894,168 0.05,169 0.748,170 12.365,171 5.086,172 11.062,173 7.138,174 0.209,175 1.171,176 23.062,177 8.535,178 12.334,179 0.328,180 1.406,181 33.38,182 10.875,183 50.256,184 15.695,185 0.469,186 1.423,187 37.557,188 10.933,189 69.467,190 16.472,191 0.411,192 1.25,193 32.019,194 8.575,195 62.39,196 12.905,197 1.211,198 29.512,199 8.859,200 12.684,201 0.582,202 1.289,203 32.267,204 10.232,205 88.848,206 14.59,207 0.305,208 1.397,209 32.173,210 10.923,211 53.466,212 15.992,213 64,214 37,215 0.258,216 0.596,217 0.75,218 0.783,219 0.802,220 0.839,221 3.304,222 1.052,223 -4.6,224 -4.52,225 -4.25,226 37,227 4,228 2,229 2,231 1,232 1,233 2,234 1,235 1,236 1,237 1,244 9,245 2,248 1,249 1,250 5,253 12,256 1,257 3,258 1,260 4,261 4,264 5,266 2,267 7,269 2,272 7,276 4,278 4,282 4,285 4,286 6,289 4,291 2,292 2,293 3,296 11,300 2,304 6,307 10,313 2,314 13,316 1082,317 16.706,318 16.706,319 16.706,320 16.706,321 16.706,322 15.211,323 9.918,324 17.032,325 13.309,326 13.309,327 13.309,328 13.309,329 13.309,330 10.948,331 12.314,332 4.723,333 13.87,334 4.219,335 2.204,336 1.292,337 1.093,338 0.982,339 0.76,340 3.962,342 1,343 1,344 570,345 4.528,347 64.685,348 77.918,349 120.055,350 1.453,353 1,354 1,355 1,356 1,357 1,358 1,359 1,360 1,361 55.833,362 281,363 4.636,364 3.73,365 6.724,366 4.16,367 3.188,368 4.597,369 1.958,370 10.938,371 3.1,372 3.991,373 3.271,374 6.042,375 3.79,376 2.801,377 3.308,378 0.639,379 8.65,380 2.764,381 3.787,382 2.867,383 5.54,384 3.317,385 2.399,386 3.136,387 0.141,388 7.082,389 2.223,390 3.276,391 4.917,392 2.538,394 5.393,395 2.18,396 3.227,397 4.72,398 3.081,399 2.078,400 4.301} {0 CHEMBL1689606,1 27.672,2 0.556,3 1.207,4 0.519,5 0.956,6 0.827,7 0.805,8 1.043,9 1.3,10 6,11 82.965,12 4.662,13 4.773,14 0.222,15 0.103,16 -0.129,17 -0.005,18 0.145,19 0.107,20 0.144,21 0.123,22 -0.095,23 94.057,24 20.788,25 82.965,26 370.156,27 486.85,28 342,29 5.573,30 5.903,31 5.864,32 13.371,33 28.869,34 2.439,35 3.228,36 2.233,37 2.06,38 0.563,39 1.402,40 1.379,41 -0.094,42 0.137,43 0.098,44 1.814,45 59.611,46 12.506,47 4.634,48 4.374,49 4.283,50 4.19,51 0.389,52 348.399,53 0.484,54 0.897,55 0.039,56 6.101,57 42.83,58 0.763,59 48.196,60 4.168,61 6.999,62 3,63 2.233,64 0.187,65 0.286,66 0.269,67 0.811,68 0.769,69 0.714,70 1.014,71 0.503,72 0.003,73 3,74 3,75 28.429,76 44.537,77 1.442,78 2.233,79 17.467,80 4.114,81 1.931,82 2.028,83 73.297,84 1.9,85 0.308,86 6.847,87 2.002,88 1,89 1,90 0.795,91 0.031,92 0.891,93 0.834,94 0.764,95 1,96 1,97 1,98 1,99 1,100 39.149,101 39.149,102 39.149,103 2.014,104 6.156,105 0.212,106 3.953,107 0.416,108 64.664,109 3.518,110 3.697,111 3.323,112 -0.024,113 5.433,114 3.518,115 5.013,116 3.539,117 54.833,118 1.536,119 10.269,120 5.128,121 26.294,122 105.909,123 0.37,124 4.041,125 4.176,126 3.527,127 3.557,128 5.088,129 3.504,130 4.593,131 4.796,132 3.893,133 3.953,134 3.864,135 4.883,136 5.115,137 3.998,138 4.085,139 3.968,140 4.983,141 5.262,142 4.046,143 5.959,144 3.913,145 4.823,146 5.078,147 3.853,148 3.899,149 5.92,150 3.811,151 4.768,152 4.988,153 3.779,154 3.918,155 3.822,156 4.833,157 5.066,158 3.826,159 3.988,160 5.936,161 3.873,162 4.91,163 5.163,164 3.813,165 4.061,166 5.848,167 3.915,168 0.05,169 0.748,170 12.365,171 5.086,172 11.173,173 7.138,174 0.209,175 1.171,176 23.062,177 8.535,178 12.334,179 0.351,180 1.402,181 33.539,182 10.794,183 50.676,184 15.668,185 0.447,186 1.412,187 38.959,188 11.254,189 68.223,190 16.631,191 0.482,192 1.253,193 32.64,194 8.518,195 71.81,196 12.858,197 1.206,198 30.287,199 8.857,200 12.734,201 0.524,202 1.299,203 30.09,204 10.171,205 84.327,206 14.521,207 0.318,208 1.385,209 33.886,210 11.131,211 52.066,212 16.112,213 64,214 37,215 0.258,216 0.596,217 0.75,218 0.783,219 0.802,220 0.839,221 3.304,222 1.052,223 -4.6,224 -4.52,225 -4.25,226 37,227 4,228 2,229 2,231 1,232 1,233 2,234 1,235 1,236 1,237 1,244 10,245 2,248 1,249 1,250 4,253 10,256 1,257 3,258 1,260 6,261 4,264 5,266 2,267 5,269 4,272 6,276 6,278 3,282 6,285 3,286 6,289 3,291 2,292 2,293 3,296 10,300 1,304 5,307 11,309 2,313 4,314 12,316 1070,317 16.759,318 16.759,319 16.759,320 16.759,321 16.759,322 15.244,323 9.943,324 17.057,325 13.293,326 13.293,327 13.293,328 13.293,329 13.293,330 10.927,331 12.314,332 4.698,333 13.823,334 4.219,335 2.204,336 1.292,337 1.093,338 0.982,339 0.76,340 3.962,342 1,343 1,344 543,345 4.528,347 63.87,348 78.043,349 119.589,350 1.521,353 1,354 1,355 1,356 1,357 1,358 1,359 1,360 1,361 55.833,362 267,363 4.678,364 3.73,365 6.819,366 4.195,367 3.231,368 4.652,369 1.958,370 11.254,371 3.114,372 3.997,373 3.359,374 6.045,375 3.792,376 2.804,377 3.339,378 0.639,379 8.657,380 2.764,381 3.811,382 2.845,383 5.845,384 3.36,385 2.438,386 3.128,387 0.141,388 7.776,389 2.225,390 3.249,391 4.966,392 2.554,394 5.282,395 2.209,396 3.234,397 4.704,398 3.081,399 2.078,400 4.301} {0 CHEMBL1689607,1 25.48,2 0.53,3 1.126,4 0.545,5 0.996,6 0.908,7 0.893,8 0.977,9 1.412,10 10,11 79.901,12 4.679,13 4.819,14 0.204,15 0.082,16 -0.115,17 -0.025,18 0.082,19 0.034,20 0.058,21 0.037,22 -0.023,23 79.171,24 20.506,25 79.901,26 318.501,27 430.98,28 296,29 5.564,30 5.896,31 5.889,32 13.163,33 24.901,34 2.302,35 3.146,36 2.236,37 2.198,38 0.659,39 1.54,40 1.457,41 -0.163,42 0.181,43 0.115,44 1.777,45 57.333,46 12.543,47 4.557,48 4.289,49 4.205,50 4.149,51 0.463,52 325.508,53 0.476,54 1.089,55 0.031,56 6.082,57 24.443,58 0.787,59 9.047,60 4.112,61 6.273,62 4,63 2.175,64 0.19,65 0.284,66 0.256,67 0.855,68 0.997,69 0.889,70 1.04,71 0.488,72 0.024,73 4,74 4,75 37.905,76 58.909,77 1.869,78 2.175,79 17.377,80 3.974,81 1.941,82 2.039,83 69.562,85 0.304,86 6.827,87 2.02,90 0.779,91 0.03,92 1,93 0.928,94 1.033,103 2.033,105 0.208,106 3.85,107 0.393,108 61.669,109 2.959,110 3.64,111 3.296,112 -0.09,113 7.781,114 2.959,115 4.886,116 3.399,117 54.808,118 1.402,119 10.231,120 4.669,121 21.802,122 106.001,123 0.37,124 4.085,125 4.227,126 3.481,127 3.576,128 5.101,129 3.519,130 4.646,131 4.866,132 3.817,133 3.965,134 3.877,135 4.917,136 5.154,137 3.905,138 4.116,139 4.002,140 5.055,141 5.334,142 4.098,143 6.005,144 3.964,145 4.923,146 5.188,147 3.766,148 3.985,149 5.932,150 3.875,151 4.874,152 5.123,153 3.727,154 3.972,155 3.862,156 4.874,157 5.112,158 3.811,159 4.028,160 5.941,161 3.91,162 4.965,163 5.222,164 3.766,165 4.102,166 5.885,167 3.956,168 0.064,169 0.798,170 13.743,171 5.366,172 12.289,173 7.826,174 0.262,175 1.252,176 24.208,177 8.572,178 12.996,179 0.311,180 1.512,181 31.798,182 10.942,183 44.102,184 16.454,185 0.461,186 1.57,187 36.669,188 11.346,189 68.54,190 17.576,191 0.39,192 1.411,193 32.491,194 9.236,195 62.487,196 14.713,197 1.34,198 31.01,199 9.354,200 14.293,201 0.536,202 1.367,203 30.884,204 10.413,205 78.325,206 15.317,207 0.289,208 1.503,209 33.126,210 11.373,211 49.464,212 17.128,213 64,214 37,215 0.233,216 0.556,217 0.736,218 0.777,219 0.8,220 0.835,221 3.304,222 1.042,223 -4.33,224 -4.26,225 -4.02,226 36.8,227 4,228 2,229 2,230 1,231 1,232 1,233 2,234 1,235 1,236 1,237 1,244 11,245 5,248 2,250 2,253 11,256 1,257 5,258 1,260 3,261 4,263 1,264 6,266 1,267 5,269 2,272 7,276 5,278 3,282 6,285 2,286 6,288 1,289 4,291 2,292 1,293 2,296 11,300 4,304 4,307 11,309 2,313 2,314 13,316 1064,317 16.811,318 16.811,319 16.811,320 16.811,321 16.811,322 15.268,323 9.988,324 17.038,325 13.273,326 13.273,327 13.273,328 13.273,329 13.273,330 10.901,331 12.88,332 4.708,333 13.626,334 4.431,335 2.485,336 1.4,337 1.154,338 1.014,339 0.803,340 3.962,342 1,343 1,344 541,345 4.528,347 64.076,348 77.819,349 119.642,350 1.479,353 1,354 1,355 1,356 1,357 1,358 1,359 1,360 1,361 55.5,362 266,363 4.737,364 3.73,365 6.968,366 4.264,367 3.303,368 4.71,369 1.958,370 11.718,371 3.18,372 3.989,373 3.387,374 6.043,375 3.792,376 2.803,377 3.195,378 0.639,379 8.654,380 2.765,381 3.599,382 2.495,383 5.628,384 3.229,385 2.235,386 3.015,387 0.141,388 7.021,389 2.222,390 3.491,391 5.537,392 2.852,394 6.6,395 2.111,396 3.24,397 4.704,398 3.081,399 2.095,400 4.301} {0 CHEMBL1689608,1 22.194,2 0.565,3 1.176,4 0.553,5 1.003,6 0.954,7 0.912,8 0.955,9 1.743,10 8,11 63.484,12 4.785,13 4.833,14 0.182,15 0.077,16 -0.073,17 -0.072,18 0.134,19 -0.011,20 0.054,21 0.095,22 -0.013,23 75.978,24 15.581,25 63.484,26 286.474,27 382.6,28 266,29 5.374,30 5.631,31 5.364,32 10.807,33 20.991,34 2.237,35 3.138,36 2.087,37 1.633,38 0.606,39 1.45,40 1.36,41 -0.192,42 0.278,43 0.172,44 1.772,45 49.167,46 11.606,47 4.551,48 4.287,49 4.134,50 3.973,51 0.567,52 294.196,53 0.47,54 1.039,55 0.025,56 5.888,57 39.33,58 0.789,59 9.047,60 4.091,61 6.843,62 4,63 2.157,64 0.23,65 0.249,66 0.169,67 0.886,68 0.911,69 0.883,70 1.411,71 0.43,72 0.007,73 4,74 4,75 37.905,76 50.512,77 1.733,78 2.157,79 11.647,80 3.702,81 1.935,82 2.029,83 41.744,85 0.308,86 6.586,87 2.014,90 0.511,91 0.024,92 1.027,93 0.845,94 1.07,103 2.021,105 0.187,106 3.453,107 0.205,108 34.627,109 2.177,110 3,111 3.307,112 -0.135,113 7.563,114 2.177,115 4.912,116 3.343,117 39.662,118 1.512,119 10.333,120 2.854,121 8.146,122 83.012,123 0.455,124 3.807,125 3.941,126 3.277,127 3.302,128 4.907,129 3.27,130 4.324,131 4.521,132 3.586,133 3.667,134 3.6,135 4.569,136 4.798,137 3.579,138 3.748,139 3.649,140 4.612,141 4.891,142 3.649,143 5.6,144 3.523,145 4.431,146 4.702,147 3.271,148 3.436,149 5.466,150 3.343,151 4.263,152 4.505,153 3.21,154 3.337,155 3.256,156 4.207,157 4.432,158 3.208,159 3.253,160 5.54,161 3.174,162 4.135,163 4.41,164 2.961,165 3.162,166 5.163,167 3.062,168 0.042,169 0.605,170 9.499,171 3.728,172 8.851,173 5.267,174 0.188,175 0.926,176 16.744,177 6.03,178 8.899,179 0.271,180 1.058,181 22.237,182 7.412,183 42.029,184 10.921,185 0.294,186 1.018,187 23.846,188 7.393,189 46.458,190 11.379,191 0.291,192 0.833,193 20.231,194 5.38,195 45.407,196 8.439,197 0.717,198 16.784,199 4.95,200 7.381,201 0.417,202 0.665,203 16.126,204 4.676,205 67.203,206 6.85,207 0.226,208 0.618,209 14.994,210 4.068,211 35.758,212 6.353,213 25,214 29,215 0.268,216 0.653,217 0.814,218 0.848,219 0.856,220 0.856,221 3.101,222 0.973,223 -3.17,224 -3.16,225 -3.04,226 38.1,227 2,228 1,229 1,231 2,233 2,234 1,235 1,236 1,237 1,244 8,245 1,248 1,249 1,250 5,253 8,256 1,257 1,258 1,260 4,261 4,264 2,266 2,267 5,269 1,272 5,276 3,282 5,285 1,289 3,291 2,292 2,293 1,296 1,300 2,304 2,307 2,309 1,313 3,314 4,316 586,317 13.897,318 13.897,319 13.897,320 13.897,321 13.897,322 12.35,323 8.477,324 14.085,325 10.865,326 10.865,327 10.865,328 10.865,329 10.865,330 8.522,331 10.37,332 4.038,333 11.152,334 3.881,335 1.708,336 0.798,337 0.607,338 0.56,339 0.56,340 3.761,341 1,342 1,343 1,344 448,345 3.742,347 49.142,348 59.918,349 91.906,350 1.556,351 1,352 1,353 1,354 1,355 1,356 0.8,357 0.5,358 1,359 1,360 0.9,361 45.5,362 217,363 4.622,364 3.587,365 6.717,366 4.147,367 3.172,368 4.578,369 1.958,370 10.905,371 3.093,372 3.699,373 3.24,374 5.468,375 3.396,376 2.401,377 3.059,378 0.639,379 6.692,380 2.378,381 3.587,382 2.335,383 5.039,384 3.191,385 2.199,386 2.84,387 0.141,388 6.097,389 2.187,390 3.216,391 4.763,392 2.481,394 5.136,395 2.104,396 3.185,397 4.642,398 2.68,399 1.739,400 4.301} {0 CHEMBL1689609,1 26.348,2 0.547,3 1.194,4 0.566,5 1.026,6 0.97,7 0.958,8 0.9,9 1.853,10 12,11 82.087,12 5.115,13 5.28,14 0.161,15 0.067,16 -0.083,17 -0.044,18 0.032,19 -0.026,20 -0.002,21 0.09,22 0.063,23 78.942,24 21.132,25 82.087,26 364.203,27 495.47,28 340,29 5.646,30 5.923,31 5.883,32 15.407,33 25.855,34 2.405,35 3.218,36 2.26,37 2.222,38 0.593,39 1.531,40 1.502,41 -0.16,42 0.095,43 0.078,44 1.838,45 63.667,46 12.759,47 4.751,48 4.55,49 4.287,50 4.138,51 0.028,52 368.196,53 0.478,54 1.025,55 0.023,56 6.097,57 42.515,58 0.906,59 9.047,60 4.094,61 6.751,62 9,63 2.224,64 0.233,65 0.251,66 0.12,67 0.866,68 0.918,69 0.939,70 1.422,71 0.381,72 0.02,73 9,74 9,75 85.286,76 101.079,77 1.726,78 2.224,79 14.238,80 3.978,81 1.94,82 2.068,83 63.012,85 0.3,86 6.83,87 2.028,90 0.63,91 0.022,92 1.002,93 0.972,94 1.109,103 2.042,105 0.188,106 3.845,107 0.259,108 46.819,109 3.14,110 3.615,111 3.337,112 -0.126,113 17.749,114 3.14,115 4.913,116 3.528,117 52.109,118 1.415,119 10.448,120 5.244,121 27.497,122 116.651,123 0.516,124 4.12,125 4.25,126 3.588,127 3.669,128 5.183,129 3.622,130 4.648,131 4.835,132 3.906,133 4.052,134 3.97,135 4.938,136 5.172,137 3.94,138 4.159,139 4.046,140 4.997,141 5.264,142 4.094,143 5.958,144 3.963,145 4.898,146 5.159,147 3.792,148 3.999,149 5.88,150 3.895,151 4.843,152 5.079,153 3.903,154 4.027,155 3.944,156 4.912,157 5.125,158 3.983,159 4.093,160 6.118,161 4.015,162 4.973,163 5.214,164 3.868,165 4.158,166 5.962,167 4.039,168 0.063,169 0.812,170 13.06,171 5.501,172 11.821,173 7.594,174 0.216,175 1.299,176 22.98,177 9.126,178 13.029,179 0.317,180 1.598,181 31.911,182 11.601,183 47.443,184 16.738,185 0.399,186 1.616,187 34.701,188 11.66,189 61.659,190 17.192,191 0.375,192 1.46,193 31.674,194 9.939,195 60.322,196 14.656,197 1.419,198 29.349,199 10.006,200 14.428,201 0.591,202 1.511,203 31.969,204 10.427,205 95.396,206 14.715,207 0.372,208 1.607,209 33.565,210 11.569,211 61.161,212 16.615,213 22,214 41,215 0.231,216 0.585,217 0.754,218 0.834,219 0.861,220 0.861,221 3.408,222 0.986,223 -4.74,224 -4.66,225 -4.37,226 41.4,227 2,228 3,229 1,231 1,232 1,233 3,234 1,235 1,236 1,237 1,244 16,245 2,248 1,249 1,250 5,253 17,256 1,257 3,258 1,260 5,261 11,264 4,266 2,267 6,269 5,272 8,276 4,278 4,282 9,285 5,286 5,289 6,291 2,292 2,293 5,296 11,300 3,304 5,307 15,309 1,313 7,314 18,316 1676,317 19.535,318 19.535,319 19.535,320 19.535,321 19.535,322 17.314,323 11.889,324 19.724,325 15.309,326 15.309,327 15.309,328 15.309,329 15.309,330 11.974,331 14.311,332 5.665,333 15.605,334 4.443,335 2.272,336 1.235,337 0.743,338 0.578,339 0.578,340 4.09,342 1,343 1,344 637,345 4.301,347 73.185,348 201.272,349 136.601,350 1.505,353 1,354 1,355 0.83,356 0.8,357 0.5,358 1,359 1,360 0.88,361 61.5,362 303,363 4.623,364 3.728,365 6.718,366 4.149,367 3.174,368 4.578,369 1.958,370 10.907,371 3.095,372 3.991,373 3.24,374 6.02,375 3.773,376 2.783,377 3.448,378 0.639,379 8.55,380 2.747,381 3.871,382 2.725,383 5.466,384 3.491,385 2.492,386 3.18,387 0.141,388 6.942,389 2.489,390 3.598,391 5.334,392 2.996,394 6.677,395 2.213,396 3.232,397 4.764,398 3.143,399 2.171,400 4.301} {0 CHEMBL1689610,1 26.161,2 0.573,3 1.175,4 0.549,5 1.037,6 0.913,7 0.91,8 0.943,9 1.711,10 11,11 84.967,12 5.158,13 5.208,14 0.194,15 0.076,16 -0.089,17 -0.054,18 0.079,19 0.024,20 0.049,21 0.096,22 -0.006,23 76.407,24 21.411,25 84.967,26 422.284,27 561.12,28 392,29 5.65,30 5.934,31 5.975,32 15.587,33 29.429,34 2.743,35 3.285,36 2.307,37 2.232,38 0.584,39 1.288,40 1.292,41 -0.067,42 0.031,43 0.007,44 1.923,45 65.944,46 12.775,47 4.76,48 4.648,49 4.446,50 4.285,51 -0.076,52 398.399,53 0.486,54 0.775,55 0.034,56 6.24,57 46.016,58 0.931,59 48.196,60 4.147,61 7.49,62 8,63 2.365,64 0.236,65 0.245,66 0.169,67 0.801,68 0.715,69 0.743,70 1.056,71 0.429,72 0.006,73 8,74 8,75 75.81,76 95.103,77 1.52,78 2.365,79 15.909,80 3.98,81 1.939,82 2.058,83 65.796,84 1.8,85 0.3,86 7.006,87 2.011,88 1,89 1,90 0.736,91 0.025,92 0.972,93 0.812,94 0.929,95 1,96 1,97 1,98 1,99 1,100 39.149,101 39.149,102 39.149,103 2.038,104 6.099,105 0.19,106 3.957,107 0.403,108 64.326,109 3.896,110 3.701,111 3.358,112 -0.042,113 15.109,114 3.896,115 5.001,116 3.634,117 52.105,118 1.545,119 10.379,120 5.452,121 29.724,122 116.854,123 0.516,124 4.077,125 4.2,126 3.634,127 3.646,128 5.173,129 3.603,130 4.599,131 4.775,132 3.99,133 4.036,134 3.961,135 4.886,136 5.103,137 4.03,138 4.148,139 4.042,140 4.945,141 5.2,142 4.077,143 5.96,144 3.959,145 4.841,146 5.089,147 3.993,148 3.989,149 5.91,150 3.908,151 4.787,152 4.993,153 4.025,154 4.004,155 3.941,156 4.847,157 5.048,158 3.984,159 4.07,160 6.068,161 3.99,162 4.902,163 5.131,164 3.969,165 4.153,166 5.906,167 4.037,168 0.043,169 0.762,170 11.389,171 5.084,172 10.496,173 6.777,174 0.182,175 1.218,176 21.177,177 8.604,178 11.87,179 0.309,180 1.496,181 32.195,182 11.287,183 49.789,184 15.505,185 0.384,186 1.523,187 35.197,188 11.588,189 63.24,190 16.276,191 0.38,192 1.375,193 31.935,194 9.625,195 59.85,196 13.507,197 1.316,198 30.774,199 9.483,200 12.77,201 0.57,202 1.404,203 30.1,204 10.243,205 93.598,206 13.654,207 0.299,208 1.492,209 32.36,210 11.524,211 52.191,212 15.822,213 31,214 42,215 0.255,216 0.624,217 0.79,218 0.85,219 0.859,220 0.859,221 3.408,222 0.984,223 -5.01,224 -4.91,225 -4.6,226 41.8,227 2,228 2,229 1,231 1,232 1,233 3,234 1,235 1,236 1,237 1,244 13,245 2,248 1,249 1,250 5,253 16,256 1,257 3,258 1,260 5,261 10,264 5,266 2,267 5,269 4,272 8,276 5,278 3,282 9,285 6,286 6,289 4,291 2,292 2,293 4,296 12,300 1,304 5,307 16,309 2,313 8,314 18,316 1579,317 19.275,318 19.275,319 19.275,320 19.275,321 19.275,322 17.029,323 11.583,324 19.601,325 15.309,326 15.309,327 15.309,328 15.309,329 15.309,330 11.914,331 13.502,332 5.549,333 15.871,334 4.237,335 1.997,336 0.987,337 0.623,338 0.573,339 0.573,340 4.088,342 1,343 1,344 631,345 4.243,347 72.087,348 196.275,349 134.094,350 1.47,353 1,354 1,355 1,356 0.8,357 0.5,358 1,359 1,360 0.9,361 61.833,362 301,363 4.639,364 3.736,365 6.728,366 4.163,367 3.19,368 4.599,369 1.958,370 10.958,371 3.101,372 4.05,373 3.276,374 6.058,375 3.817,376 2.827,377 3.477,378 0.639,379 8.745,380 2.794,381 3.806,382 2.85,383 5.507,384 3.41,385 2.414,386 3.255,387 0.141,388 6.912,389 2.405,390 3.747,391 5.292,392 3.088,394 6.747,395 2.21,396 3.387,397 4.968,398 3.21,399 2.214,400 4.301} {0 CHEMBL1689611,1 26.362,2 0.566,3 1.188,4 0.555,5 1.02,6 0.941,7 0.939,8 0.925,9 1.724,10 11,11 88.363,12 5.177,13 5.28,14 0.172,15 0.069,16 -0.085,17 -0.036,18 0.042,19 0.011,20 0.022,21 0.092,22 0.029,23 78.942,24 22.388,25 88.363,26 426.223,27 567.46,28 396,29 5.677,30 5.975,31 5.925,32 17.009,33 29.978,34 2.723,35 3.359,36 2.336,37 2.229,38 0.581,39 1.304,40 1.355,41 -0.058,42 0.056,43 0.05,44 1.874,45 67.444,46 12.792,47 4.754,48 4.627,49 4.364,50 4.283,51 -0.023,52 402.399,53 0.486,54 0.874,55 0.032,56 6.213,57 46.016,58 0.907,59 48.196,60 4.169,61 7.345,62 8,63 2.435,64 0.228,65 0.254,66 0.163,67 0.8,68 0.733,69 0.759,70 1.303,71 0.411,72 0.007,73 8,74 8,75 75.81,76 95.103,77 1.422,78 2.435,79 16.284,80 4.124,81 1.937,82 2.067,83 70.836,84 1.7,85 0.298,86 6.934,87 2.013,88 1,89 1,90 0.72,91 0.024,92 0.893,93 0.954,94 0.829,95 1,96 1,97 1,98 1,99 1,100 39.149,101 39.149,102 39.149,103 2.041,104 6.205,105 0.192,106 4.023,107 0.308,108 52.219,109 3.771,110 3.731,111 3.365,112 -0.043,113 15.486,114 3.771,115 5.014,116 3.594,117 54.952,118 1.523,119 10.533,120 5.908,121 34.907,122 121.455,123 0.5,124 4.125,125 4.25,126 3.664,127 3.69,128 5.203,129 3.644,130 4.654,131 4.834,132 4.015,133 4.082,134 4.001,135 4.947,136 5.171,137 4.107,138 4.199,139 4.089,140 5.008,141 5.262,142 4.146,143 6.008,144 4.017,145 4.906,146 5.158,147 3.937,148 4.028,149 5.951,150 3.928,151 4.85,152 5.078,153 3.977,154 4.048,155 3.965,156 4.915,157 5.124,158 4.035,159 4.107,160 6.124,161 4.03,162 4.98,163 5.213,164 3.986,165 4.19,166 5.984,167 4.071,168 0.049,169 0.801,170 12.32,171 5.435,172 10.997,173 7.325,174 0.194,175 1.283,176 22.861,177 9.217,178 12.821,179 0.351,180 1.574,181 34.583,182 12.018,183 51.476,184 16.764,185 0.423,186 1.593,187 38.969,188 12.442,189 65.414,190 17.466,191 0.468,192 1.451,193 34.782,194 10.47,195 72.196,196 14.724,197 1.404,198 31.822,199 10.381,200 14.446,201 0.582,202 1.508,203 31.716,204 10.67,205 96.962,206 14.558,207 0.392,208 1.593,209 35.538,210 12.003,211 62.482,212 16.589,213 31,214 43,215 0.249,216 0.611,217 0.777,218 0.845,219 0.861,220 0.861,221 3.44,222 1,223 -5.22,224 -5.11,225 -4.78,226 41.4,227 2,228 3,229 1,231 1,232 1,233 3,234 1,235 1,236 1,237 1,244 15,245 2,248 1,249 1,250 4,253 16,256 1,257 3,258 1,260 6,261 11,264 4,266 2,267 5,269 7,272 7,276 5,278 4,282 10,285 5,286 5,289 6,291 2,292 2,293 5,296 10,300 2,304 4,307 15,309 2,313 8,314 18,316 1794,317 20.035,318 20.035,319 20.035,320 20.035,321 20.035,322 17.769,323 12.051,324 20.333,325 15.776,326 15.776,327 15.776,328 15.776,329 15.776,330 12.366,331 14.952,332 5.721,333 16.307,334 4.334,335 2.113,336 1.095,337 0.681,338 0.578,339 0.578,340 4.121,343 1,344 662,345 4.359,347 75.227,348 207.915,349 140.811,350 1.529,353 1,354 1,355 0.83,356 0.8,357 0.5,358 1,359 1,360 0.88,361 63.833,362 316,363 4.678,364 3.728,365 6.819,366 4.195,367 3.231,368 4.652,369 1.958,370 11.254,371 3.114,372 4,373 3.359,374 6.023,375 3.775,376 2.787,377 3.448,378 0.639,379 8.56,380 2.748,381 3.878,382 2.846,383 5.845,384 3.492,385 2.494,386 3.337,387 0.141,388 7.774,389 2.489,390 3.806,391 5.334,392 3.113,394 6.941,395 2.221,396 3.241,397 4.966,398 3.216,399 2.22,400 4.301} {0 CHEMBL374508,1 79.931,2 0.604,3 1.329,4 0.462,5 1.014,6 0.924,7 0.887,8 1.03,9 1.135,10 7,11 86.218,12 4.979,13 4.979,14 0.24,15 0.179,16 -0.015,17 -0.053,18 0.06,19 0.053,20 0.103,21 0.062,22 -0.042,23 148.067,24 21.51,25 86.218,26 399.815,27 504.93,28 366,29 5.746,30 6.012,31 6.005,32 18.517,33 43.281,34 2.815,35 3.146,36 2.774,37 2.341,38 0.583,39 0.806,40 0.786,41 0.165,42 -0.098,43 -0.109,44 2.856,45 70,46 34.975,47 6.351,48 5.323,49 4.659,50 4.659,51 -2.713,52 432.027,53 0.447,54 0.929,55 0.041,56 3.97,57 16.786,58 0.739,60 3.866,61 6.874,63 2.159,64 0.176,65 0.292,66 0.281,67 0.894,68 0.931,69 0.889,70 0.911,71 0.52,72 -0.021,76 12.218,78 2.159,79 18.543,80 4.299,81 1.796,82 2.015,83 113.102,85 0.326,86 3.97,87 1.954,90 0.782,91 0.031,92 0.998,93 0.9,94 1.064,103 1.992,105 0.191,106 3.697,107 0.936,108 136.588,109 2.789,110 3.052,111 3.488,112 0.224,114 2.789,115 7.423,116 3.413,117 71.748,118 1.658,119 11.72,120 -0.632,121 0.399,122 88.499,124 4.023,125 4.167,126 3.457,127 3.365,128 5.179,129 3.368,130 4.543,131 4.75,132 3.717,133 3.691,134 3.637,135 4.834,136 5.076,137 3.783,138 3.808,139 3.735,140 4.875,141 5.149,142 3.808,143 5.897,144 3.724,145 4.838,146 5.081,147 3.834,148 3.802,149 6.21,150 3.745,151 4.867,152 5.11,153 3.703,154 3.815,155 3.738,156 4.838,157 5.082,158 3.641,159 3.798,160 5.945,161 3.701,162 4.856,163 5.129,164 3.559,165 3.726,166 6.027,167 3.606,168 0.166,169 0.691,170 12.281,171 4.086,172 27.233,173 6.133,174 0.519,175 0.937,176 21.851,177 6.563,178 10.155,179 0.981,180 1.037,181 30.725,182 7.321,183 123.193,184 12.212,185 0.75,186 1.032,187 32.101,188 7.366,189 113.977,190 12.7,191 1.027,192 1.027,193 31.021,194 7.216,195 167.82,196 12.041,197 1.017,198 32.035,199 7.535,200 12.341,201 0.785,202 0.98,203 30.761,204 8.007,205 124.935,206 12.655,207 1.037,208 0.904,209 32.14,210 7.568,211 151.62,212 12.502,213 87,214 33,215 0.286,216 0.579,217 0.806,218 0.857,219 0.857,220 0.857,221 3.265,222 0.988,223 -0.44,224 -0.57,225 -0.72,226 28.8,227 2,228 3,229 1,231 2,232 3,237 3,238 1,239 2,240 2,241 2,242 1,243 1,244 4,245 1,246 1,247 2,248 5,249 1,250 2,252 2,253 3,255 1,256 2,257 2,258 3,259 1,260 3,264 3,265 1,267 5,268 1,270 2,271 2,272 5,274 4,275 1,276 5,278 1,280 2,281 1,282 3,283 1,285 1,286 2,287 1,288 1,289 4,290 1,292 2,293 1,294 1,295 2,296 3,297 1,299 1,300 4,302 3,303 1,304 1,307 2,308 2,309 4,310 2,311 2,313 2,315 1,316 1185,317 15.811,318 15.811,319 15.811,320 15.811,321 15.811,322 14.979,323 9.623,324 16.122,325 12.323,326 12.323,327 12.323,328 12.323,329 12.323,330 11.027,331 17.618,332 4.593,333 12.806,334 4.042,335 2.336,336 1.02,337 0.721,338 0.721,339 0.721,340 3.893,343 1,344 573,345 5.196,346 61.783,350 1.834,353 0.75,354 0.5,355 0.67,356 0.8,357 1,358 0.5,360 0.6,361 57.5,362 293,363 4.319,364 4.06,365 6.771,366 4.169,367 3.224,368 3.453,369 2.427,370 11.074,371 3.038,372 3.959,373 3.74,374 6.064,375 3.792,376 2.805,377 3.113,378 2.036,379 8.747,380 2.758,381 3.659,382 3.551,383 5.332,384 3.17,385 2.236,386 2.902,387 1.945,388 6.174,389 2.154,390 3.515,391 4.676,392 2.677,393 1.2,394 5.185,395 2.099,396 3.169,397 4.658,398 3.098,399 2.101,400 6.317}