@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3541 @attribute molecule_id {CHEMBL142441,CHEMBL145028,CHEMBL145099,CHEMBL145116,CHEMBL145531,CHEMBL145685,CHEMBL189381,CHEMBL191089,CHEMBL191623,CHEMBL191852,CHEMBL192098,CHEMBL192199,CHEMBL192533,CHEMBL192870,CHEMBL192960,CHEMBL214533,CHEMBL214837,CHEMBL214877,CHEMBL216064,CHEMBL216065,CHEMBL216118,CHEMBL216147,CHEMBL216834,CHEMBL216850,CHEMBL216875,CHEMBL217192,CHEMBL217449,CHEMBL217494,CHEMBL217539,CHEMBL217791,CHEMBL217846,CHEMBL217858,CHEMBL218027,CHEMBL218348,CHEMBL261831,CHEMBL364970,CHEMBL365372,CHEMBL365535,CHEMBL370253,CHEMBL371806,CHEMBL384013,CHEMBL384062,CHEMBL387449,CHEMBL413733,CHEMBL415533,CHEMBL453044,CHEMBL454194,CHEMBL454599,CHEMBL460671,CHEMBL460672,CHEMBL460876,CHEMBL461078,CHEMBL461079,CHEMBL461492,CHEMBL461493,CHEMBL461494,CHEMBL510415,CHEMBL511523,CHEMBL512566,CHEMBL516805,CHEMBL516957,CHEMBL98,CHEMBL99} @attribute Eig02_AEA.bo. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.bo. numeric @attribute SM10_AEA.bo. numeric @attribute SM12_AEA.ri. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_EA.ed. numeric @attribute SM11_AEA.dm. numeric @attribute H.048 numeric @attribute P_VSA_LogP_6 numeric @attribute Eta_FL_A numeric @attribute PCR numeric @attribute SpMAD_EA.bo. numeric @attribute Eig02_EA.ri. numeric @attribute SpMin2_Bh.s. numeric @attribute CATS2D_06_DA numeric @attribute MAXDN numeric @attribute PHI numeric @attribute SM09_EA.bo. numeric @attribute SM11_EA.bo. numeric @attribute SM13_EA.bo. numeric @attribute SM14_EA.bo. numeric @attribute SM15_EA.bo. numeric @attribute MATS4p numeric @attribute MATS6e numeric @attribute Eig03_EA.dm. numeric @attribute C.033 numeric @attribute C.034 numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_05_DL numeric @attribute D.Dtr05 numeric @attribute Eig02_EA.dm. numeric @attribute MATS2s numeric @attribute N.073 numeric @attribute NaasN numeric @attribute nPyrroles numeric @attribute nR05 numeric @attribute SaasN numeric @attribute SdsCH numeric @attribute SM02_EA.dm. numeric @attribute SM04_EA.dm. numeric @attribute SM06_EA.dm. numeric @attribute SM08_EA.dm. numeric @attribute SM10_EA.dm. numeric @attribute SM12_EA.dm. numeric @attribute SM14_EA.dm. numeric @attribute SpAD_EA.dm. numeric @attribute Eta_L_A numeric @attribute GATS2e numeric @attribute PCD numeric @attribute SM03_EA.dm. numeric @attribute SM05_EA.dm. numeric @attribute SM07_EA.dm. numeric @attribute SM09_EA.dm. numeric @attribute SM11_EA.dm. numeric @attribute SM13_EA.dm. numeric @attribute SM15_EA.dm. numeric @attribute X2Av numeric @attribute CATS2D_06_DL numeric @attribute GATS2p numeric @attribute SpMin2_Bh.v. numeric @attribute SpMAD_EA.dm. numeric @attribute SpMAD_AEA.bo. numeric @attribute BLI numeric @attribute C. numeric @attribute LOC numeric @attribute RBF numeric @attribute SssNH numeric @attribute X1Av numeric @attribute H.051 numeric @attribute SM05_EA.bo. numeric @attribute SM07_EA.bo. numeric @attribute Eta_sh_y numeric @attribute GATS2v numeric @attribute MATS4i numeric @attribute PW2 numeric @attribute MATS4v numeric @attribute Eig01_EA.bo. numeric @attribute GGI2 numeric @attribute JGI2 numeric @attribute PW3 numeric @attribute S3K numeric @attribute SM11_AEA.ri. numeric @attribute SpMax_EA.bo. numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_DA numeric @attribute P_VSA_e_3 numeric @attribute CATS2D_06_AA numeric @attribute SpMin2_Bh.p. numeric @attribute SssS numeric @attribute GATS4v numeric @attribute GATS5e numeric @attribute MATS8p numeric @attribute X3Av numeric @attribute X4Av numeric @attribute SpMAD_EA.ed. numeric @attribute SM10_EA.bo. numeric @attribute SM12_EA.bo. numeric @attribute MATS5e numeric @attribute MATS2e numeric @attribute SdssC numeric @attribute ATSC2m numeric @attribute Eta_C_A numeric @attribute RBN numeric @attribute X4A numeric @attribute GATS2s numeric @attribute SpMax2_Bh.e. numeric @attribute SpMax2_Bh.i. numeric @attribute SpMax2_Bh.v. numeric @attribute C.016 numeric @attribute C.039 numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_EA.dm. numeric @attribute Eta_B_A numeric @attribute GATS2i numeric @attribute GATS2m numeric @attribute GATS5m numeric @attribute H.050 numeric @attribute Hy numeric @attribute JGT numeric @attribute MATS2i numeric @attribute MATS2p numeric @attribute MATS2v numeric @attribute nArCO numeric @attribute nCconj numeric @attribute NdsCH numeric @attribute nHDon numeric @attribute nR.Cs numeric @attribute SAdon numeric @attribute SdO numeric @attribute SpDiam_AEA.dm. numeric @attribute SpDiam_EA.dm. numeric @attribute SpMax1_Bh.i. numeric @attribute SpMax_AEA.dm. numeric @attribute SpMaxA_EA.dm. numeric @attribute SpMax_EA.dm. numeric @attribute SRW05 numeric @attribute SRW07 numeric @attribute SRW09 numeric @attribute GATS6m numeric @attribute Eig02_AEA.dm. numeric @attribute MATS5m numeric @attribute MATS6m numeric @attribute S2K numeric @attribute nBM numeric @attribute nCsp2 numeric @attribute nCsp3 numeric @attribute Uc numeric @attribute Ui numeric @attribute SpMin2_Bh.m. numeric @attribute DLS_04 numeric @attribute Eta_F_A numeric @attribute NssCH2 numeric @attribute piPC10 numeric @attribute P_VSA_MR_5 numeric @attribute Eta_FL numeric @attribute piID numeric @attribute SpMax6_Bh.s. numeric @attribute P_VSA_s_3 numeric @attribute SIC3 numeric @attribute SpMAD_AEA.ed. numeric @attribute SpMax1_Bh.e. numeric @attribute SpMax1_Bh.v. numeric @attribute SpMax3_Bh.e. numeric @attribute P_VSA_p_2 numeric @attribute SpMAD_EA numeric @attribute SpMAD_EA.ri. numeric @attribute DLS_cons numeric @attribute C.005 numeric @attribute SpMAD_AEA.ri. numeric @attribute MATS3p numeric @attribute GATS6e numeric @attribute IVDE numeric @attribute CIC3 numeric @attribute X5Av numeric @attribute SpMax2_Bh.p. numeric @attribute Eig03_AEA.bo. numeric @attribute MAXDP numeric @attribute P_VSA_LogP_7 numeric @attribute ATSC5m numeric @attribute MATS3v numeric @attribute Eig01_AEA.bo. numeric @attribute nN numeric @attribute nRSR numeric @attribute NssS numeric @attribute P_VSA_i_1 numeric @attribute P_VSA_i_4 numeric @attribute P_VSA_LogP_4 numeric @attribute P_VSA_v_2 numeric @attribute SAacc numeric @attribute SpMax_AEA.bo. numeric @attribute TPSA.NO. numeric @attribute TPSA.Tot. numeric @attribute ATSC3m numeric @attribute ATSC6m numeric @attribute ATSC4m numeric @attribute CATS2D_07_DL numeric @attribute Mv numeric @attribute MATS6s numeric @attribute SM05_EA.ri. numeric @attribute GATS8p numeric @attribute SM07_EA.ri. numeric @attribute SM08_EA.ri. numeric @attribute SpMax3_Bh.i. numeric @attribute C.002 numeric @attribute Eig03_EA.bo. numeric @attribute nCs numeric @attribute P_VSA_LogP_3 numeric @attribute P_VSA_s_4 numeric @attribute SM13_AEA.ri. numeric @attribute SssCH2 numeric @attribute X1A numeric @attribute Eta_sh_p numeric @attribute Eta_beta_A numeric @attribute Eta_betaP_A numeric @attribute SpMin3_Bh.s. numeric @attribute SpMax1_Bh.s. numeric @attribute C.006 numeric @attribute P_VSA_MR_8 numeric @attribute SM08_EA.bo. numeric @attribute P_VSA_MR_6 numeric @attribute Eta_B numeric @attribute CIC2 numeric @attribute GATS3p numeric @attribute JGI7 numeric @attribute CATS2D_03_AL numeric @attribute JGI6 numeric @attribute SsCH3 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute SIC4 numeric @attribute SIC5 numeric @attribute Eta_L numeric @attribute SpDiam_EA.bo. numeric @attribute MATS8e numeric @attribute SpMin2_Bh.e. numeric @attribute MATS3i numeric @attribute SM09_EA.ri. numeric @attribute SM10_EA.ri. numeric @attribute SM12_EA.ri. numeric @attribute IAC numeric @attribute SaaN numeric @attribute TIC0 numeric @attribute Eig03_EA.ed. numeric @attribute SM12_AEA.dm. numeric @attribute SpMax2_Bh.m. numeric @attribute GATS3i numeric @attribute SM05_EA numeric @attribute SM07_EA numeric @attribute SM09_EA numeric @attribute MATS6v numeric @attribute GATS1e numeric @attribute Eig04_EA.bo. numeric @attribute PDI numeric @attribute SM14_AEA.ri. numeric @attribute P_VSA_MR_2 numeric @attribute GATS6v numeric @attribute SM12_EA numeric @attribute SM13_EA numeric @attribute SM14_EA numeric @attribute SM15_EA numeric @attribute SsOH numeric @attribute D.Dtr06 numeric @attribute CATS2D_09_DA numeric @attribute piPC09 numeric @attribute BAC numeric @attribute NsCH3 numeric @attribute P_VSA_LogP_1 numeric @attribute SM13_EA.ri. numeric @attribute P_VSA_MR_7 numeric @attribute SIC2 numeric @attribute Eta_C numeric @attribute P_VSA_p_3 numeric @attribute P_VSA_v_3 numeric @attribute Eig06_EA.ed. numeric @attribute piPC03 numeric @attribute piPC04 numeric @attribute SM03_EA.bo. numeric @attribute SM04_AEA.bo. numeric @attribute SM04_EA.bo. numeric @attribute SM05_AEA.bo. numeric @attribute SM06_AEA.bo. numeric @attribute SM06_EA.bo. numeric @attribute SM07_AEA.bo. numeric @attribute SM08_AEA.bo. numeric @attribute SM15_AEA.dm. numeric @attribute DLS_05 numeric @attribute GATS5p numeric @attribute H. numeric @attribute H.052 numeric @attribute nS numeric @attribute S.107 numeric @attribute ATSC8s numeric @attribute P_VSA_i_2 numeric @attribute P_VSA_LogP_2 numeric @attribute SM11_EA.ri. numeric @attribute BIC3 numeric @attribute piPC08 numeric @attribute H.047 numeric @attribute SpMin1_Bh.s. numeric @attribute IDE numeric @attribute SpMin1_Bh.v. numeric @attribute JGI5 numeric @attribute N. numeric @attribute ON1V numeric @attribute CATS2D_05_AL numeric @attribute GATS1s numeric @attribute nDB numeric @attribute X5v numeric @attribute MATS5s numeric @attribute X2A numeric @attribute SAtot numeric @attribute X1v numeric @attribute SpMin5_Bh.i. numeric @attribute SM10_AEA.ed. numeric @attribute SM11_AEA.ed. numeric @attribute SM11_EA numeric @attribute SM12_AEA.ed. numeric @attribute SM13_AEA.ed. numeric @attribute SM14_AEA.ed. numeric @attribute SM15_AEA.ed. numeric @attribute MATS1p numeric @attribute ATSC8m numeric @attribute AECC numeric @attribute DECC numeric @attribute Eig05_AEA.ed. numeric @attribute SM14_EA.ri. numeric @attribute SM15_EA.ri. numeric @attribute ATSC3v numeric @attribute ATSC7v numeric @attribute ATSC6v numeric @attribute X4v numeric @attribute SpMax5_Bh.s. numeric @attribute ATSC2v numeric @attribute SpMax3_Bh.p. numeric @attribute ATSC2p numeric @attribute C.028 numeric @attribute C.029 numeric @attribute C.032 numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_04_DA numeric @attribute N.075 numeric @attribute NaaN numeric @attribute nArOH numeric @attribute NdO numeric @attribute NdssC numeric @attribute nPyrimidines numeric @attribute NsOH numeric @attribute O.057 numeric @attribute O.058 numeric @attribute SpMax2_Bh.s. numeric @attribute SpMax3_Bh.s. numeric @attribute X2v numeric @attribute VAR numeric @attribute ATSC1m numeric @attribute GATS1m numeric @attribute Eta_epsi_A numeric @attribute ATSC1v numeric @attribute nH numeric @attribute Eig04_EA.dm. numeric @attribute piPC06 numeric @attribute ATS7m numeric @attribute X3v numeric @attribute Psi_e_A numeric @attribute Psi_i_A numeric @attribute GATS7m numeric @attribute SpMax4_Bh.s. numeric @attribute ATSC2i numeric @attribute CATS2D_04_AL numeric @attribute Eig06_AEA.ed. numeric @attribute DLS_03 numeric @attribute P_VSA_i_3 numeric @attribute CATS2D_06_AL numeric @attribute AAC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS3m numeric @attribute ATS3p numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute pXC50 numeric @data {1 4.301,2 2.92,3 3.923,4 2.92,5 3.923,6 3.882,7 6.145,8 9.084,9 9.084,10 1,11 14.528,12 0.284,13 1.463,14 1.965,15 2.807,16 0.937,17 1,18 2.28,19 5.794,20 13.119,21 15.89,22 18.658,23 20.07,24 21.425,25 -0.124,26 0.019,28 1,29 1,30 1,31 1,32 72.945,34 0.006,35 1,36 1,37 1,38 1,39 1.792,40 5.885,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.195,50 0.728,51 2.981,59 0.163,60 2,61 0.845,62 1.883,63 0.125,64 1.506,65 0.893,66 44.7,67 1.462,68 0.128,69 1.519,70 0.298,72 7.51,73 10.335,74 0.309,75 0.861,76 -0.094,77 0.574,78 -0.131,79 4.033,80 2.889,81 0.09,82 0.332,83 4.583,84 4.033,85 4.033,86 1,87 1,88 16.372,89 1,90 1.897,92 1.126,93 0.801,94 0.025,95 0.089,96 0.049,97 4.001,98 14.614,99 17.33,100 0.034,101 -0.03,102 -0.798,103 10.801,104 0.666,105 5,106 0.127,107 0.616,108 3.909,109 3.929,110 3.84,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 1.001,119 0.707,120 0.926,121 2,122 0.321,123 0.477,124 0.103,125 0.078,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.09,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.819,144 3.552,145 -0.004,146 0.029,147 7.811,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1,157 6.767,158 16.372,159 6.533,160 9.417,161 4.34,162 22.467,163 0.966,164 1.547,165 4.029,166 3.938,167 3.599,168 109.467,169 1.451,170 1.409,171 0.8,172 1,173 1.463,174 -0.069,175 0.954,176 1.51,177 0.178,178 0.027,179 3.84,180 3.731,181 5.112,182 141.253,183 18.027,184 -0.115,185 4.355,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.355,195 71.33,196 71.33,197 16.395,198 15.911,199 20.486,200 2,201 0.676,202 -0.08,203 5.967,204 0.963,205 8.112,206 9.332,207 3.626,209 3.011,211 137.139,212 104.629,213 3.011,215 0.459,216 0.201,217 1.304,218 0.696,219 0.886,220 7.434,223 11.943,224 87.292,225 0.579,226 0.694,227 1.051,228 0.011,229 5,230 0.022,231 1.809,232 0.125,233 0.125,234 0.976,235 0.976,236 4.474,237 7.033,238 -0.24,239 1.718,240 -0.08,241 10.216,242 11.34,243 13.393,244 64.576,246 64.576,247 6.233,248 6.233,249 3.946,250 1.069,251 6.111,252 8.306,253 10.463,254 0.03,255 0.646,256 2.839,257 0.933,258 2.839,259 50.29,260 0.936,261 13.716,262 14.763,263 15.852,264 16.917,265 8.446,266 88.094,268 6.471,269 30,270 1,271 8.396,272 14.405,273 77.054,274 0.868,275 15.315,276 164.345,277 164.345,278 3.695,279 4.641,280 5.112,281 4.527,282 7.248,283 6.931,284 8.579,285 9.94,286 9.359,287 11.322,288 12.721,289 3.695,291 1.012,292 39.5,296 58.17,297 125.197,298 14.473,299 12.31,300 0.905,301 6.286,302 12,303 1.088,304 3.58,305 1.993,306 0.024,307 5.3,308 1.979,309 3,310 0.644,311 4,312 1.291,313 -0.017,314 0.301,315 426.837,316 7.143,317 1.189,318 19.217,319 21.024,320 12.612,321 22.837,322 24.657,323 26.48,324 28.307,325 0.069,326 17.363,327 10.87,328 1.8,329 4.861,330 15.471,331 16.504,332 8.155,333 6.164,334 6.988,335 2.215,336 4.812,337 5.995,338 3.444,339 5.045,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.203,357 88,358 5.878,359 0.608,360 0.642,361 3.731,362 15,364 5.668,365 3.474,366 3.476,367 8.135,368 2.635,369 0.851,370 4.918,371 0.761,372 5,373 4.181,374 1,375 285.268,376 2,377 1.699,378 3.071,379 9.429,380 91.954,381 8.705,382 0.458,383 3.73,384 3.829,385 3.406,386 3.307,387 5.022,388 3.292,389 4.162,390 4.299,391 3.732,392 3.65,393 5.435,394 3.618,395 4.374,396 4.529,397 3.793,398 3.757,399 5.734,400 3.687,401 4.409,402 4.593,403 5.796} {0 CHEMBL145028,1 4.21,2 2.828,3 3.801,4 2.828,5 3.801,6 3.827,7 6.052,8 8.696,9 8.696,10 1,11 14.528,12 0.283,13 1.458,14 1.968,15 2.797,16 0.937,17 1,18 2.278,19 5.794,20 13.018,21 15.763,22 18.509,23 19.917,24 21.258,25 -0.059,26 0.019,28 1,29 1,30 1,31 1,32 73.622,34 0.015,35 1,36 1,37 1,38 1,39 1.796,40 5.92,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.194,50 0.728,51 2.95,59 0.164,60 2,61 0.845,62 1.883,63 0.125,64 1.51,65 0.892,66 44.7,67 1.462,68 0.128,69 1.52,70 0.297,72 7.472,73 10.264,74 0.309,75 0.861,76 -0.083,77 0.574,78 -0.098,79 4.029,80 2.667,81 0.083,82 0.323,83 4.843,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.094,93 0.666,94 0.18,95 0.088,96 0.049,97 3.989,98 14.512,99 17.2,100 0.173,101 -0.03,102 -0.757,103 10.801,104 0.66,105 5,106 0.126,107 0.606,108 3.908,109 3.929,110 3.839,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 1.001,119 0.707,120 0.791,121 2,122 0.321,123 0.49,124 0.103,125 0.078,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.045,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.819,144 3.496,145 0.134,146 0.029,147 7.811,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.998,157 6.769,158 16.372,159 6.518,160 9.386,161 4.316,162 22.467,163 0.976,164 1.539,165 4.029,166 3.937,167 3.599,168 109.467,169 1.453,170 1.41,171 0.8,172 1,173 1.466,174 -0.144,175 0.954,176 1.51,177 0.125,178 0.027,179 3.84,180 3.734,181 5.069,182 141.253,183 17.974,184 -0.182,185 4.342,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.342,195 71.33,196 71.33,197 16.975,198 15.911,199 18.507,200 2,201 0.676,202 -0.07,203 5.946,204 0.779,205 8.073,206 9.292,207 3.626,209 3.046,211 137.139,212 104.629,213 3.046,215 0.458,216 0.201,217 1.304,218 0.696,219 0.886,220 7.434,223 11.875,224 87.292,225 0.596,226 0.641,227 1.124,228 0.015,229 6,230 0.019,231 1.812,232 0.125,233 0.125,234 0.976,235 0.976,236 4.473,237 7.029,238 -0.243,239 1.718,240 -0.093,241 10.16,242 11.281,243 13.314,244 64.576,246 64.576,247 6.234,248 6.234,249 3.947,250 1.081,251 6.066,252 8.215,253 10.328,254 0.03,255 0.646,256 2.95,257 0.933,258 2.95,259 50.29,260 0.936,261 13.525,262 14.547,263 15.621,264 16.665,265 8.445,266 88.094,268 6.442,269 30,270 1,271 8.396,272 14.314,273 77.054,274 0.878,275 15.179,276 164.345,277 164.345,278 3.713,279 4.626,280 5.098,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.325,287 11.296,288 12.683,289 3.713,291 1.003,292 39.5,296 56.293,297 125.197,298 14.473,299 12.237,300 0.915,301 6.262,302 12,303 1.088,304 3.603,305 1.994,306 0.025,307 5.3,308 1.972,309 4,310 0.645,311 4,312 1.315,313 0.098,314 0.305,315 426.837,316 7.137,317 1.19,318 18.994,319 20.765,320 12.435,321 22.543,322 24.326,323 26.114,324 27.906,325 0.069,326 15.066,327 10.913,328 1.837,329 4.96,330 15.373,331 16.395,332 8.155,333 6.164,334 6.988,335 2.163,336 4.813,337 5.995,338 3.446,339 5.045,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.263,357 88,358 5.878,359 0.608,360 0.642,361 3.731,362 15,364 5.691,365 3.389,366 3.352,367 8.135,368 2.635,369 0.963,370 4.93,371 0.761,372 3,373 4.183,374 1,375 285.268,376 2,377 1.699,378 3.071,379 9.429,380 91.954,381 8.705,382 0.458,383 3.73,384 3.829,385 3.406,386 3.307,387 5.021,388 3.292,389 4.162,390 4.299,391 3.732,392 3.65,393 5.441,394 3.618,395 4.374,396 4.529,397 3.732,398 3.745,399 5.733,400 3.672,401 4.4,402 4.595,403 4.503} {0 CHEMBL145099,1 4.189,2 2.806,3 3.771,4 2.806,5 3.771,6 3.819,7 6.025,8 8.57,9 8.57,10 1,11 14.528,12 0.282,13 1.457,14 1.965,15 2.801,16 0.938,17 1,18 2.266,19 5.552,20 13.003,21 15.742,22 18.482,23 19.889,24 21.227,25 -0.114,26 0.091,28 1,29 1,30 1,31 1,32 74.432,34 0.031,35 1,36 1,37 1,38 1,39 1.817,40 6.046,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.196,50 0.707,51 2.939,59 0.162,60 2,61 0.902,62 1.883,63 0.125,64 1.507,65 0.884,66 43.9,67 1.462,68 0.119,69 1.53,70 0.295,72 7.472,73 10.257,74 0.315,75 0.876,76 -0.104,77 0.576,78 -0.127,79 4.029,80 2.889,81 0.09,82 0.324,83 4.695,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.129,93 0.7,94 0.058,95 0.088,96 0.048,97 3.984,98 14.496,99 17.177,100 0.11,101 0.003,102 -0.663,103 13.632,104 0.66,105 5,106 0.126,107 0.586,108 3.923,109 3.952,110 3.85,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.962,119 0.824,120 0.8,121 2,122 0.278,123 0.497,124 0.141,125 0.103,126 0.086,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.07,134 5.806,135 2.993,136 4.07,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.87,144 3.489,145 0.18,146 0.107,147 7.61,148 15,149 16,150 2,151 4,152 3.392,153 1.848,154 0.6,155 0.992,157 6.746,158 25.197,159 6.486,160 9.376,161 4.212,162 22.152,163 0.92,164 1.54,165 4.031,166 3.941,167 3.603,168 109.467,169 1.451,170 1.443,171 0.8,172 1,173 1.453,174 -0.185,175 0.96,176 1.51,177 0.427,178 0.027,179 3.848,180 3.738,181 5.087,182 176.567,183 18.472,184 -0.216,185 4.341,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 71.33,197 17.054,198 15.744,199 20.512,200 2,201 0.644,202 -0.012,203 6.033,204 0.902,205 8.149,206 9.354,207 3.63,209 3.091,211 137.139,212 113.454,213 3.091,215 0.458,216 0.185,217 1.293,218 0.696,219 0.898,220 7.434,223 11.866,224 86.977,225 0.596,226 0.808,227 1.205,228 0.013,229 6,230 0.019,231 3.801,232 0.427,233 0.427,234 0.92,235 0.92,236 4.505,237 7.029,238 -0.231,239 1.72,240 -0.132,241 10.224,242 11.336,243 13.364,244 62.787,246 62.787,247 6.222,248 6.222,249 3.866,250 1.15,251 6.066,252 8.208,253 10.312,254 0.021,255 0.656,256 2.974,257 0.93,258 2.974,259 50.29,260 0.937,261 13.499,262 14.516,263 15.588,264 16.628,265 8.452,266 88.094,268 6.458,269 30,270 2,271 17.222,272 14.363,273 37.905,274 0.849,275 15.169,276 133.707,277 133.707,278 3.738,279 4.626,280 5.084,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.322,287 11.295,288 12.681,289 3.738,291 0.927,292 43.9,296 52.692,297 133.707,298 14.473,299 12.292,300 0.867,301 6.242,302 12,303 1.148,304 3.634,305 2.028,306 0.028,307 4.9,308 2.186,309 3,310 0.648,311 4,312 1.302,313 0.025,314 0.304,315 431.512,316 7.07,317 1.248,318 18.981,319 20.75,320 12.411,321 22.525,322 24.306,323 26.092,324 27.881,325 0.056,326 15.93,327 11.478,328 1.803,329 4.965,330 15.419,331 16.44,332 9.406,333 6.909,334 7.551,335 2.049,336 4.71,337 7.417,338 3.453,339 5.684,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.182,357 88,358 7.918,359 0.795,360 0.6,361 4.614,362 18,364 5.726,365 3.337,366 3.343,367 8.043,368 2.543,369 1.216,370 4.821,371 0.843,372 4,373 4.185,374 1,375 281.433,376 3,377 1.531,378 2.893,379 8.367,380 92.19,381 7.57,382 0.458,383 3.79,384 3.902,385 3.348,386 3.339,387 5.038,388 3.318,389 4.237,390 4.399,391 3.641,392 3.679,393 5.439,394 3.64,395 4.43,396 4.598,397 3.639,398 3.782,399 5.735,400 3.705,401 4.518,402 4.74,403 5.319} {0 CHEMBL145116,1 4.301,2 2.92,3 3.923,4 2.92,5 3.923,6 3.889,7 6.145,8 9.084,9 9.084,10 1,11 14.528,12 0.283,13 1.463,14 1.965,15 2.817,16 0.937,17 1,18 2.266,19 5.552,20 13.119,21 15.89,22 18.658,23 20.07,24 21.425,25 -0.172,26 0.087,28 1,29 1,30 1,31 1,32 72.945,34 0.027,35 1,36 1,37 1,38 1,39 1.819,40 6.067,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.196,50 0.707,51 2.981,59 0.16,60 2,61 0.902,62 1.883,63 0.125,64 1.506,65 0.884,66 43.9,67 1.462,68 0.119,69 1.531,70 0.295,72 7.51,73 10.335,74 0.315,75 0.876,76 -0.149,77 0.574,78 -0.175,79 4.033,80 2.889,81 0.09,82 0.332,83 4.441,84 4.033,85 4.033,86 1,87 1,88 16.372,89 1,90 1.897,92 1.172,93 0.9,94 -0.07,95 0.088,96 0.048,97 4.001,98 14.614,99 17.33,100 0.027,101 0.003,102 -0.651,103 13.632,104 0.67,105 5,106 0.127,107 0.59,108 3.925,109 3.953,110 3.851,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 0.962,119 0.824,120 0.953,121 2,122 0.278,123 0.477,124 0.141,125 0.103,126 0.086,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.187,134 5.806,135 2.993,136 4.07,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.862,144 3.524,145 0.034,146 0.134,147 7.61,148 15,149 16,150 2,151 4,152 3.392,153 1.847,154 0.6,155 0.996,157 6.767,158 25.197,159 6.502,160 9.417,161 4.21,162 22.152,163 0.948,164 1.547,165 4.033,166 3.943,167 3.6,168 109.467,169 1.451,170 1.443,171 0.8,172 1,173 1.453,174 -0.132,175 0.911,176 1.51,177 0.281,178 0.026,179 3.849,180 3.731,181 5.196,182 176.567,183 20.035,184 -0.161,185 4.355,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.355,195 71.33,196 71.33,197 17.085,198 17.561,199 20.034,200 2,201 0.644,202 -0.031,203 6.08,204 1.038,205 8.255,206 9.472,207 3.627,209 3.011,211 137.139,212 113.454,213 3.011,215 0.459,216 0.185,217 1.293,218 0.696,219 0.892,220 7.434,223 11.943,224 86.977,225 0.579,226 0.759,227 1.153,228 0.011,229 6,230 0.022,231 3.732,232 0.232,233 0.232,234 0.957,235 0.957,236 4.506,237 7.033,238 -0.24,239 1.719,240 -0.087,241 10.395,242 11.527,243 13.63,244 62.787,246 62.787,247 6.233,248 6.233,249 3.87,250 1.106,251 6.111,252 8.306,253 10.463,254 0.078,255 0.656,256 2.839,257 0.93,258 2.839,259 50.29,260 0.898,261 13.716,262 14.763,263 15.852,264 16.917,265 8.457,266 88.094,268 6.471,269 30,270 2,271 17.222,272 14.673,273 37.905,274 0.858,275 15.414,276 133.707,277 133.707,278 3.695,279 4.641,280 5.112,281 4.527,282 7.248,283 6.931,284 8.579,285 9.94,286 9.359,287 11.322,288 12.721,289 3.695,291 0.987,292 43.9,296 50.06,297 133.707,298 14.473,299 12.531,300 0.893,301 6.286,302 12,303 1.157,304 3.58,305 2.029,306 0.024,307 4.9,308 2.193,309 3,310 0.647,311 4,312 1.271,313 -0.056,314 0.301,315 431.512,316 7.076,317 1.19,318 19.217,319 21.024,320 12.612,321 22.837,322 24.657,323 26.48,324 28.307,325 0.056,326 15.45,327 10.87,328 1.8,329 4.861,330 15.759,331 16.822,332 9.406,333 7.263,334 8.413,335 2.174,336 4.712,337 7.417,338 3.445,339 5.684,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.131,357 88,358 7.918,359 0.795,360 0.6,361 4.614,362 18,364 5.668,365 3.355,366 3.418,367 8.043,368 2.543,369 1.027,370 4.821,371 0.843,372 5,373 4.181,374 1,375 281.433,376 2,377 1.531,378 2.893,379 8.367,380 92.19,381 7.57,382 0.458,383 3.79,384 3.902,385 3.348,386 3.339,387 5.038,388 3.318,389 4.237,390 4.399,391 3.641,392 3.679,393 5.436,394 3.64,395 4.43,396 4.598,397 3.661,398 3.791,399 5.724,400 3.719,401 4.521,402 4.729,403 6.409} {0 CHEMBL145531,1 4.189,2 2.806,3 3.771,4 2.806,5 3.771,6 3.813,7 6.025,8 8.57,9 8.57,10 1,11 14.528,12 0.283,13 1.457,14 1.965,15 2.795,16 0.937,17 1,18 2.277,19 5.794,20 13.003,21 15.742,22 18.482,23 19.889,24 21.227,25 -0.131,26 0.168,28 1,29 1,30 1,31 1,32 74.432,34 0.015,35 1,36 1,37 1,38 1,39 1.799,40 5.943,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.194,50 0.728,51 2.939,59 0.164,60 2,61 0.845,62 1.883,63 0.125,64 1.507,65 0.892,66 44.7,67 1.462,68 0.128,69 1.521,70 0.297,72 7.472,73 10.257,74 0.309,75 0.861,76 -0.095,77 0.576,78 -0.163,79 4.029,80 2.889,81 0.09,82 0.324,83 4.843,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.157,93 0.688,94 0.085,95 0.089,96 0.048,97 3.984,98 14.496,99 17.177,100 0.089,101 -0.03,102 -0.733,103 10.801,104 0.656,105 5,106 0.126,107 0.607,108 3.908,109 3.929,110 3.839,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 1.001,119 0.707,120 0.617,121 2,122 0.321,123 0.497,124 0.103,125 0.078,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.017,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.675,144 3.49,145 0.138,146 0.177,147 7.811,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.996,157 6.746,158 16.372,159 6.518,160 9.376,161 4.304,162 22.467,163 0.936,164 1.54,165 4.029,166 3.937,167 3.599,168 109.467,169 1.451,170 1.409,171 0.8,172 1,173 1.464,174 -0.144,175 0.808,176 1.51,177 0.336,178 0.027,179 3.839,180 3.738,181 5.044,182 141.253,183 15.994,184 -0.182,185 4.341,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 71.33,197 16.975,198 15.858,199 19.087,200 2,201 0.676,202 0.053,203 5.946,204 0.871,205 8.07,206 9.288,207 3.626,209 3.091,211 137.139,212 104.629,213 3.091,215 0.458,216 0.201,217 1.304,218 0.696,219 0.886,220 7.434,223 11.866,224 87.292,225 0.596,226 0.746,227 1.124,228 0.013,229 6,230 0.019,231 1.814,232 0.336,233 0.336,234 0.936,235 0.936,236 4.473,237 7.029,238 -0.268,239 1.718,240 -0.093,241 10.153,242 11.273,243 13.303,244 64.576,246 64.576,247 6.222,248 6.222,249 3.947,250 1.081,251 6.066,252 8.208,253 10.312,254 0.077,255 0.646,256 2.974,257 0.933,258 2.974,259 50.29,260 0.89,261 13.499,262 14.516,263 15.588,264 16.628,265 8.443,266 88.094,268 6.458,269 30,270 1,271 8.396,272 14.302,273 77.054,274 0.858,275 15.081,276 164.345,277 164.345,278 3.738,279 4.626,280 5.084,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.322,287 11.295,288 12.681,289 3.738,291 0.904,292 39.5,296 57.038,297 125.197,298 14.473,299 12.227,300 0.877,301 6.242,302 12,303 1.088,304 3.634,305 1.994,306 0.028,307 5.3,308 1.972,309 2,310 0.645,311 4,312 1.326,313 0.002,314 0.304,315 426.837,316 7.137,317 1.19,318 18.981,319 20.75,320 12.411,321 22.525,322 24.306,323 26.092,324 27.881,325 0.069,326 15.646,327 11.478,328 1.803,329 4.965,330 15.359,331 16.38,332 8.155,333 6.164,334 6.987,335 2.071,336 4.814,337 5.995,338 3.447,339 5.045,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.26,357 88,358 5.878,359 0.608,360 0.642,361 3.731,362 15,364 5.726,365 3.389,366 3.388,367 8.135,368 2.635,369 0.963,370 4.933,371 0.761,372 4,373 4.185,374 1,375 285.268,376 3,377 1.699,378 3.071,379 9.429,380 91.954,381 8.705,382 0.458,383 3.73,384 3.829,385 3.406,386 3.307,387 5.021,388 3.292,389 4.162,390 4.299,391 3.732,392 3.65,393 5.44,394 3.618,395 4.374,396 4.529,397 3.732,398 3.745,399 5.737,400 3.672,401 4.4,402 4.594,403 4.532} {0 CHEMBL145685,1 4.156,2 2.778,3 3.694,4 2.778,5 3.694,6 3.795,7 6.017,8 8.538,9 8.538,10 1,11 14.528,12 0.293,13 1.461,14 1.973,15 2.792,16 0.937,17 1,18 2.266,19 5.336,20 12.9,21 15.646,22 18.392,23 19.804,24 21.141,25 -0.101,26 0.06,28 1,29 1,30 1,31 1,32 70.114,34 0.006,35 1,36 1,37 1,38 1,39 1.813,40 6.025,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.731,51 2.916,59 0.156,60 2,61 0.958,62 1.883,63 0.13,64 1.498,65 0.869,66 44.7,67 1.461,68 0.128,69 1.526,70 0.29,72 7.339,73 10.141,74 0.282,75 0.937,76 -0.089,77 0.567,78 -0.123,79 4.029,80 2.444,81 0.081,82 0.323,83 4.459,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.118,93 0.741,94 0.07,95 0.085,96 0.047,97 3.886,98 14.407,99 17.09,100 0.089,101 -0.019,102 -0.668,103 11.785,104 0.604,105 5,106 0.128,107 0.613,108 3.903,109 3.93,110 3.829,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.022,118 1.013,119 0.878,120 0.855,121 2,122 0.304,123 0.439,124 0.089,125 0.029,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.935,134 5.806,135 2.993,136 4.067,137 3.806,138 0.065,139 1.497,140 2.398,141 4.727,142 6.783,143 0.903,144 3.487,145 0.118,146 0.086,147 7.431,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.999,157 6.672,158 16.372,159 6.445,160 9.241,161 4.21,162 18.966,163 0.922,164 1.516,165 4.029,166 3.934,167 3.599,168 109.467,169 1.444,170 1.436,171 0.8,172 1,173 1.447,174 -0.13,175 0.97,176 1.435,177 0.408,178 0.026,179 3.829,180 3.726,181 4.975,182 153.024,183 16.014,184 -0.152,185 4.341,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 71.33,197 15.752,198 15.143,199 17.55,200 2,201 0.655,202 -0.056,203 5.905,204 0.888,205 8.042,206 9.267,207 3.626,209 3,211 146.616,212 114.105,213 3,215 0.461,216 0.146,217 1.33,218 0.727,219 0.887,220 7.434,223 11.778,224 93.267,225 0.489,226 0.922,227 1.134,228 0.013,229 6,230 0.019,231 1.826,232 0.336,233 0.336,234 0.936,235 0.936,236 4.151,237 7.029,238 -0.259,239 1.718,240 -0.091,241 10.132,242 11.255,243 13.286,244 59.179,246 59.179,247 6.196,248 6.196,249 3.843,250 1.083,251 5.943,252 8.107,253 10.228,254 0.034,255 0.659,256 2.768,257 0.932,258 2.768,259 50.29,260 0.931,261 13.431,262 14.45,263 15.524,264 16.566,265 8.435,266 84.227,268 6.392,269 21,270 1,271 8.396,272 14.284,273 37.905,274 0.824,275 13.298,276 131.172,277 131.172,278 3.689,279 4.581,280 5.041,281 4.369,282 7.174,283 6.848,284 8.491,285 9.838,286 9.238,287 11.207,288 12.592,289 3.689,291 0.986,292 42.1,296 52.75,297 131.172,298 14.473,299 12.209,300 0.864,301 6.216,302 13,303 1.089,304 3.563,305 2.009,306 0.025,307 5.3,308 1.992,309 3,310 0.645,311 4,312 1.169,313 0.01,314 0.304,315 405.435,316 6.659,317 1.189,318 18.921,319 20.697,320 12.338,321 22.478,322 24.265,323 26.055,324 27.848,325 0.064,326 14.52,327 10.773,328 1.793,329 4.282,330 15.342,331 16.362,332 8.474,333 6.349,334 7.098,335 1.934,336 4.722,337 6.395,338 3.443,339 5.073,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 4.682,357 81,358 6.978,359 0.77,360 0.613,361 4.055,362 16,364 5.604,365 3.279,366 3.066,367 8.083,368 2.583,369 1.1,370 4.821,371 0.778,372 4,373 4.179,374 1,375 257.891,376 2,377 1.557,378 2.406,379 5.79,380 87.149,381 7.799,382 0.478,383 3.722,384 3.83,385 3.306,386 3.275,387 4.998,388 3.261,389 4.152,390 4.301,391 3.584,392 3.605,393 5.394,394 3.573,395 4.358,396 4.532,397 3.571,398 3.687,399 5.679,400 3.617,401 4.388,402 4.596,403 6.585} {0 CHEMBL189381,1 4.282,2 2.902,3 3.928,4 2.902,5 3.928,6 3.888,7 6.145,8 9.081,9 9.081,10 1,11 14.528,12 0.297,13 1.556,14 2.014,15 2.826,16 0.982,17 1,18 2.271,19 6.252,20 13.244,21 15.997,22 18.748,23 20.167,24 21.498,25 -0.113,26 0.117,28 1,29 1,30 1,31 1,32 92.993,34 0.005,35 1,36 1,37 1,38 1,39 1.819,40 6.062,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.187,50 0.708,51 3.99,59 0.156,60 2,61 0.941,62 1.899,63 0.1,64 1.507,65 0.873,66 47.9,67 1.26,68 0.12,69 1.54,70 0.291,72 7.656,73 10.474,74 0.293,75 0.932,76 -0.09,77 0.572,78 -0.143,79 4.03,80 3.333,81 0.083,82 0.33,83 5.097,84 4.03,85 4.03,86 1,87 1,88 16.372,89 1,90 1.898,92 1.138,93 0.658,94 0.064,95 0.086,96 0.047,97 4.014,98 14.769,99 17.453,100 0.097,101 -0.008,102 -0.687,103 14.711,104 0.649,105 6,106 0.124,107 0.602,108 3.975,109 4.007,110 3.893,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.022,118 0.975,119 0.885,120 0.896,121 2,122 0.176,123 0.417,124 0.088,125 0.024,126 -0.009,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.497,134 5.806,135 2.993,136 4.08,137 3.806,138 0.05,139 1.497,140 2.398,141 4.727,142 6.783,143 0.872,144 3.489,145 0.078,146 0.129,147 9.023,148 21,149 22,150 1,151 4.459,152 3.755,153 1.92,154 0.6,155 1.09,157 7.461,158 16.372,159 8.318,160 11.167,161 4.582,162 25.337,163 0.869,164 1.523,165 4.047,166 3.979,167 3.779,168 109.467,169 1.463,170 1.457,171 0.8,172 1,173 1.465,174 -0.097,175 0.834,176 1.379,177 0.73,178 0.026,179 3.886,180 4.049,181 5.423,182 200.109,183 22.24,184 -0.122,185 4.343,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.343,195 71.33,196 71.33,197 20.22,198 21.021,199 22.654,200 2,201 0.665,202 0.003,203 6.228,204 0.903,205 8.395,206 9.635,207 3.805,209 3.534,211 184.521,212 152.01,213 3.534,215 0.452,216 0.113,217 1.384,218 0.786,219 0.936,220 7.434,223 12.135,224 137.543,225 0.609,226 1.422,227 1.09,228 0.013,229 6,230 0.022,231 1.831,232 0.432,233 0.432,234 0.923,235 0.923,236 5.245,237 7.03,238 -0.284,239 1.799,240 -0.061,241 10.509,242 11.645,243 13.697,244 70.843,246 70.843,247 8.445,248 8.445,249 3.924,250 1.04,251 6.256,252 8.441,253 10.576,254 0.056,255 0.643,256 3,257 0.964,258 3,259 50.29,260 0.939,261 13.795,262 14.816,263 15.895,264 16.938,265 8.516,266 214.883,268 7.132,269 21,270 1,271 8.396,272 14.705,273 37.905,274 0.745,275 18.16,276 175.448,277 175.448,278 4.745,279 4.912,280 5.419,281 4.663,282 7.461,283 7.173,284 8.784,285 10.137,286 9.583,287 11.512,288 12.903,289 4.745,291 1.005,292 41.7,296 61.958,297 175.448,298 14.473,299 12.608,300 0.814,301 6.872,302 17,303 1.198,304 3.908,305 2.071,306 0.026,307 4.2,308 2.61,309 3,310 0.639,311 4,312 1.779,313 0.007,314 0.295,315 496.796,316 8.73,317 1.326,318 19.313,319 21.098,320 12.697,321 22.888,322 24.683,323 26.481,324 28.281,325 0.075,326 18.249,327 13.786,328 2.214,329 4.968,330 15.773,331 16.804,332 11.489,333 8.848,334 10.865,335 2.789,336 4.8,337 8.397,338 3.711,339 6.674,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 6.26,357 129,358 8.719,359 0.767,360 0.598,361 5.219,362 20,364 6.139,365 3.581,366 4.284,367 7.935,368 2.435,369 1.031,370 4.844,371 0.972,372 4,373 4.538,374 1,375 304.975,376 3,377 1.476,378 3.925,379 15.403,380 112.285,381 7.759,382 0.567,383 3.954,384 4.059,385 3.544,386 3.554,387 5.194,388 3.53,389 4.396,390 4.537,391 3.844,392 3.908,393 5.596,394 3.866,395 4.626,396 4.798,397 3.862,398 4.021,399 5.875,400 3.942,401 4.676,402 4.878,403 4.498} {0 CHEMBL191089,1 4.21,2 2.828,3 3.801,4 2.828,5 3.801,6 3.832,7 6.052,8 8.696,9 8.696,10 1,11 29.488,12 0.289,13 1.458,14 1.968,15 2.801,16 0.937,17 1,18 2.301,19 5.498,20 13.018,21 15.763,22 18.509,23 19.917,24 21.258,25 -0.103,26 -0.002,28 1,29 1,30 1,31 1,32 73.622,34 0.015,35 1,36 1,37 1,38 1,39 1.757,40 5.673,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.71,51 2.95,59 0.151,60 2,61 0.961,62 1.883,63 0.125,64 1.51,65 0.845,66 44.7,67 1.462,68 0.128,69 1.5,70 0.282,72 7.472,73 10.264,74 0.321,75 0.912,76 -0.102,77 0.574,78 -0.115,79 4.029,80 2.667,81 0.083,82 0.323,83 4.662,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.121,93 0.657,94 0.061,95 0.082,96 0.045,97 3.989,98 14.512,99 17.2,100 0.177,101 -0.031,102 -0.935,103 10.988,104 0.628,105 5,106 0.126,107 0.608,108 3.912,109 3.938,110 3.833,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.982,119 0.802,120 0.818,121 2,122 0.321,123 0.49,124 0.012,125 0.025,126 0.019,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.917,134 5.806,135 2.993,136 4.068,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.907,144 3.495,145 0.158,146 0.062,147 7.564,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.03,157 6.769,158 16.372,159 6.649,160 9.386,161 4.606,162 28.087,163 0.976,164 1.539,165 4.03,166 3.935,167 3.599,168 109.467,169 1.453,170 1.429,171 0.8,172 1,173 1.461,174 -0.127,175 0.888,176 1.51,177 0.125,178 0.024,179 3.828,180 3.734,181 5.089,182 141.253,183 16.216,184 -0.171,185 4.342,186 2,190 31.332,191 60.128,192 124.427,193 122.528,194 4.342,195 71.33,196 71.33,197 15.41,198 15.041,199 17.43,200 2,201 0.665,202 -0.071,203 5.986,204 0.892,205 8.109,206 9.322,207 3.627,209 3.046,211 137.139,212 104.629,213 3.046,215 0.458,216 0.169,217 1.304,218 0.696,219 0.885,220 8.201,223 11.875,224 92.912,225 0.596,226 0.641,227 1.133,228 0.015,229 6,230 0.019,231 1.78,232 0.125,233 0.125,234 0.976,235 0.976,236 4.342,237 7.029,238 -0.2,239 1.718,240 -0.067,241 10.193,242 11.312,243 13.347,244 64.576,246 64.576,247 6.234,248 6.234,249 3.867,250 1.074,251 6.066,252 8.215,253 10.328,254 0.033,255 0.616,256 2.95,257 0.933,258 2.95,259 50.29,260 0.947,261 13.525,262 14.547,263 15.621,264 16.665,265 8.427,266 88.094,268 6.442,269 30,270 1,271 8.396,272 14.349,273 37.905,274 0.878,275 14.45,276 130.817,277 130.817,278 3.713,279 4.626,280 5.098,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.325,287 11.296,288 12.683,289 3.713,291 0.982,292 39.5,296 66.846,297 130.817,298 14.473,299 12.27,300 0.915,301 6.262,302 12,303 1.078,304 3.603,305 2,306 0.025,307 5.3,308 1.972,309 3,310 0.611,311 4,312 1.189,313 0.149,314 0.305,315 408.269,316 6.759,317 1.187,318 18.994,319 20.765,320 12.435,321 22.543,322 24.326,323 26.114,324 27.906,325 0.062,326 14.537,327 10.913,328 1.837,329 4.96,330 15.408,331 16.433,332 7.761,333 5.981,334 6.764,335 1.973,336 4.818,337 5.952,338 3.443,339 5.125,348 2,349 2,351 1,353 2,354 7.434,355 7.427,356 4.827,357 88,358 6.255,359 0.706,360 0.653,361 3.775,362 15,364 5.691,365 3.338,366 3.116,367 8.304,368 2.804,369 1.098,370 6.493,371 0.884,372 3,373 4.183,374 1,375 246.12,376 2,377 1.699,378 2.612,379 6.821,380 87.365,381 8.272,382 0.458,383 3.735,384 3.837,385 3.359,386 3.272,387 5.063,388 3.276,389 4.168,390 4.31,391 3.664,392 3.601,393 5.506,394 3.594,395 4.383,396 4.548,397 3.659,398 3.683,399 5.802,400 3.643,401 4.407,402 4.607,403 4.411} {0 CHEMBL191623,1 4.196,2 2.814,3 3.781,4 2.814,5 3.781,6 3.821,7 6.028,8 8.585,9 8.585,10 1,11 14.528,12 0.289,13 1.452,14 1.936,15 2.799,16 0.937,17 1,18 2.275,19 6.124,20 13.018,21 15.756,22 18.496,23 19.902,24 21.241,25 -0.159,26 0.201,28 1,29 1,30 1,31 1,32 78.804,33 0.86,34 -0.001,35 1,36 1,37 1,38 1,39 1.804,40 5.973,41 1.94,42 2.496,43 3.19,44 3.95,45 4.738,46 5.537,47 6.341,48 4.713,49 0.192,50 0.947,51 2.956,59 0.153,60 2,61 0.855,62 1.883,63 0.189,64 1.489,65 0.862,66 42.9,67 1.534,68 0.14,69 1.525,70 0.287,72 7.485,73 10.272,74 0.305,75 0.832,76 -0.129,77 0.57,78 -0.207,79 4.029,80 2.889,81 0.088,82 0.33,83 4.939,84 4.029,85 4.029,86 1,87 1,88 16.372,89 2,90 1.897,92 1.205,93 0.597,94 0.042,95 0.085,96 0.046,97 3.944,98 14.509,99 17.191,100 0.102,101 -0.088,102 -0.721,103 14.161,104 0.646,105 6,106 0.127,107 0.65,108 3.914,109 3.935,110 3.834,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.931,119 0.863,120 0.827,121 2,122 0.296,123 0.479,124 0.172,125 0.149,126 0.116,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.13,134 5.806,135 2.993,136 4.068,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.772,144 3.489,145 0.136,146 0.219,147 8.291,148 15,149 16,150 2,151 4,152 3.392,153 1.847,154 0.6,155 1.027,157 6.792,158 16.372,159 6.93,160 9.494,161 4.352,162 24.209,163 0.923,164 1.529,165 4.03,166 3.936,167 3.601,168 120.467,169 1.442,170 1.415,171 0.8,172 2,173 1.444,174 -0.117,175 0.724,176 1.49,177 0.417,178 0.025,179 3.829,180 3.76,181 5.134,182 176.567,183 19.688,184 -0.155,185 4.342,186 2,190 16.372,191 60.128,192 120.467,193 118.568,194 4.342,195 80.56,196 80.56,197 16.872,198 17.914,199 19.596,200 2,201 0.646,202 0.069,203 6.013,204 0.913,205 8.131,206 9.34,207 3.628,209 3.128,211 137.139,212 115.512,213 3.128,215 0.461,216 0.18,217 1.302,218 0.688,219 0.887,220 7.434,223 11.88,224 99.918,225 0.558,226 0.789,227 1.144,228 0.012,229 8,230 0.02,231 3.39,232 0.417,233 0.417,234 0.923,235 0.923,236 4.599,237 7.029,238 -0.314,239 1.718,240 -0.076,241 10.207,242 11.321,243 13.348,244 66.36,246 66.36,247 6.721,248 6.721,249 3.863,250 1.108,251 6.089,252 8.238,253 10.343,254 0.117,255 0.724,256 2.98,257 0.921,258 2.98,259 61.29,260 0.871,261 13.528,262 14.544,263 15.615,264 16.654,265 8.46,266 92.285,268 6.479,269 33,270 2,271 19.279,272 14.346,273 37.905,274 0.854,275 15.494,276 137.823,277 137.823,278 3.777,279 4.655,280 5.112,281 4.527,282 7.261,283 6.935,284 8.586,285 9.94,286 9.336,287 11.312,288 12.7,289 3.777,291 1.017,292 42.9,296 67.303,297 137.823,298 14.473,299 12.275,300 0.871,301 6.268,302 15,303 1.091,304 3.709,305 2.005,306 0.03,307 4.8,308 2.144,309 2,310 0.659,311 4,312 1.264,313 0.018,314 0.3,315 446.627,316 7.182,317 1.221,318 19.022,319 20.789,320 12.441,321 22.563,322 24.342,323 26.125,324 27.912,325 0.005,326 16.717,327 12.167,328 1.861,329 4.967,330 15.402,331 16.423,332 8.801,333 6.751,334 8.422,335 2.087,336 4.808,337 6.983,338 3.445,339 5.641,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.045,357 98,358 7.907,359 0.77,360 0.621,361 4.511,362 18,364 5.78,365 3.417,366 3.382,367 8.083,368 2.583,369 1.097,370 4.862,371 0.844,372 5,373 4.191,374 1,375 292.433,376 3,377 1.58,378 2.39,379 5.712,380 93.612,381 7.771,382 0.44,383 3.826,384 3.93,385 3.405,386 3.336,387 5.098,388 3.333,389 4.273,390 4.425,391 3.686,392 3.66,393 5.501,394 3.645,395 4.436,396 4.591,397 3.702,398 3.768,399 5.767,400 3.717,401 4.512,402 4.708,403 6.097} {0 CHEMBL191852,1 4.254,2 2.883,3 3.789,4 2.883,5 3.789,6 3.861,7 6.141,8 9.053,9 9.053,10 1,11 14.528,12 0.268,13 1.439,14 1.94,15 2.8,16 1.033,17 1,18 2.262,19 6.158,20 13.051,21 15.804,22 18.558,23 19.97,24 21.316,25 -0.054,26 0.055,28 1,29 1,30 1,31 1,32 77.888,34 0.022,35 1,36 1,37 1,38 1,39 1.841,40 4.686,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.213,50 0.694,51 2.833,59 0.162,60 2,61 0.943,62 1.883,63 0.12,64 1.487,65 0.916,66 43.2,67 1.534,68 0.133,69 1.544,70 0.305,72 7.484,73 10.288,74 0.301,75 0.917,76 -0.041,77 0.566,78 -0.087,79 4.054,80 2.667,81 0.081,82 0.334,83 4.704,84 4.054,85 4.054,86 1,87 1,88 16.372,89 1,90 1.897,92 1.071,93 0.863,94 0.029,95 0.089,96 0.049,97 3.965,98 14.548,99 17.244,100 0.015,101 0.012,102 0.135,103 15.27,104 0.729,105 6,106 0.125,107 0.591,108 3.907,109 3.935,110 3.83,111 3,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.994,119 0.851,120 0.983,121 2,122 0.255,123 0.457,124 0.113,125 0.075,126 0.062,127 1,128 6,129 3,130 2,131 3,132 57.278,133 23.616,134 5.806,135 2.993,136 4.076,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.982,144 3.61,145 -0.044,146 -0.026,147 8.319,148 15,149 16,150 3,151 4,152 3.392,153 1.907,154 0.6,155 0.988,156 1,157 6.779,158 27.732,159 6.431,160 9.289,161 4.25,162 24.686,163 0.907,164 1.543,165 4.039,166 3.95,167 3.646,168 109.467,169 1.444,170 1.436,171 0.87,172 1,173 1.447,174 -0.076,175 0.794,176 1.49,177 0.506,178 0.027,179 3.829,180 3.754,181 5.556,182 200.109,183 21.149,184 -0.065,185 4.394,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.394,195 71.33,196 71.33,197 19.643,198 23.162,199 21.878,200 2,201 0.635,202 -0.02,203 6.111,204 0.936,205 8.306,206 9.533,207 3.687,208 1,209 3.139,210 1,211 137.139,212 113.454,213 3.139,214 0.626,215 0.462,216 0.177,217 1.26,218 0.667,219 0.935,220 7.433,223 11.902,224 96.453,225 0.541,226 0.876,227 1.102,228 0.012,229 7,230 0.021,231 3.792,232 0.443,233 0.443,234 0.919,235 0.919,236 5.114,237 7.054,238 -0.115,239 1.74,240 -0.055,241 10.464,242 11.605,243 13.728,244 66.311,246 66.311,247 6.74,248 6.74,249 3.848,250 1.069,251 6.133,252 8.336,253 10.499,254 -0.08,255 0.654,256 2.946,257 0.928,258 2.946,259 50.29,260 1.062,261 13.762,262 14.814,263 15.908,264 16.978,265 8.503,266 93.267,268 6.515,269 33,270 2,271 17.222,272 14.783,273 28.429,274 0.84,275 17.496,276 136.241,277 136.241,278 3.692,279 4.66,280 5.128,281 4.511,282 7.265,283 6.934,284 8.597,285 9.959,286 9.344,287 11.343,288 12.743,289 3.692,290 0.5,291 1.076,292 45.5,296 61.579,297 136.241,298 17.007,299 12.62,300 0.859,301 6.382,302 12,303 1.168,304 3.542,305 2.02,306 0.025,307 4.5,308 2.568,309 4,310 0.641,311 4,312 1.449,313 -0.061,314 0.298,315 457.589,316 7.636,317 1.284,318 19.259,319 21.065,320 12.655,321 22.878,322 24.697,323 26.519,324 28.346,325 0.05,326 22.431,327 10.75,328 1.688,329 4.905,330 15.88,331 16.956,332 10.798,333 11.552,334 11.818,335 2.355,336 4.722,337 8.395,338 3.535,339 6.296,348 2,349 3,351 1,353 2,354 7.426,355 6.493,356 5.337,357 95,358 8.844,359 0.819,360 0.589,361 5.167,362 20,364 5.75,365 3.487,366 3.63,367 8,368 2.5,369 1.1,370 4.818,371 0.91,372 5,373 4.181,374 1,375 304.975,376 3,377 1.507,378 3.309,379 10.949,380 96.032,381 7.373,382 0.44,383 3.853,384 3.968,385 3.388,386 3.4,387 5.071,388 3.372,389 4.315,390 4.484,391 3.676,392 3.744,393 5.469,394 3.694,395 4.524,396 4.711,397 3.721,398 3.855,399 5.773,400 3.777,401 4.592,402 4.793,403 5.347} {0 CHEMBL192098,1 4.336,2 2.938,3 4.026,4 2.938,5 4.026,6 3.898,7 6.145,8 9.087,9 9.087,10 1,11 14.528,12 0.295,13 1.588,14 2.046,15 2.824,16 0.938,17 1,18 2.269,19 5.348,20 13.819,21 16.759,22 19.704,23 21.196,24 22.657,25 -0.118,26 0.028,28 1,29 1,30 1,31 1,32 77.178,34 0.006,35 1,36 1,37 1,38 1,39 1.823,40 6.095,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.705,51 4.193,59 0.154,60 2,61 0.907,62 1.883,63 0.107,64 1.511,65 0.865,66 47.7,67 1.319,68 0.109,69 1.541,70 0.288,72 7.902,73 10.876,74 0.317,75 0.897,76 -0.093,77 0.574,78 -0.134,79 4.471,80 3.111,81 0.082,82 0.338,83 4.124,84 4.471,85 4.471,86 1,87 1,88 16.372,89 1,90 1.897,92 1.125,93 0.774,94 0.093,95 0.083,96 0.045,97 4.122,98 15.368,99 18.266,100 0.083,101 -0.012,102 -0.67,103 13.367,104 0.649,105 5,106 0.118,107 0.595,108 4,109 4.039,110 3.902,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.948,119 0.855,120 0.916,121 2,122 0.213,123 0.422,124 0.119,125 0.056,126 0.02,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.656,134 5.806,135 2.993,136 4.124,137 3.806,138 0.053,139 1.497,140 2.398,141 4.727,142 6.783,143 0.979,144 3.53,145 0.06,146 0.042,147 7.851,148 20,149 20,150 1,151 4.392,152 3.7,153 1.848,154 0.6,155 1.076,157 7.498,158 16.372,159 7.667,160 11.324,161 4.327,162 24.112,163 0.924,164 1.543,165 4.104,166 4.059,167 3.618,168 109.467,169 1.469,170 1.463,171 0.8,172 1,173 1.471,174 -0.06,175 1.099,176 1.42,177 0.415,178 0.025,179 3.892,180 3.858,181 5.589,182 176.567,183 20.364,184 -0.09,185 4.552,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.552,195 71.33,196 71.33,197 18.311,198 19.643,199 20.557,200 2,201 0.668,202 -0.083,203 6.267,204 0.884,205 8.499,206 9.748,207 3.642,209 3.288,211 165.568,212 133.058,213 3.288,215 0.449,216 0.122,217 1.375,218 0.769,219 0.903,220 7.434,223 12.528,224 117.366,225 0.592,226 1.051,227 1.053,228 0.012,229 6,230 0.02,231 1.834,232 0.199,233 0.108,234 0.964,235 0.98,236 4.912,237 7.471,238 -0.219,239 1.725,240 -0.024,241 10.699,242 11.863,243 14.033,244 66.163,246 66.163,247 7.375,248 7.375,249 3.952,250 1.004,251 6.293,252 8.539,253 10.749,254 0.014,255 0.644,256 2.988,257 0.97,258 2.988,259 50.29,260 0.962,261 14.088,262 15.168,263 16.288,264 17.388,265 8.51,266 144.168,268 7.377,269 21,270 1,271 8.396,272 15.115,273 37.905,274 0.807,275 16.869,276 155.271,277 155.271,278 4.303,279 4.944,280 5.518,281 4.783,282 7.445,283 7.245,284 8.79,285 10.168,286 9.793,287 11.569,288 12.99,289 4.303,291 1.063,292 40.9,296 52.486,297 155.271,298 14.473,299 12.902,300 0.861,301 7.068,302 15,303 1.296,304 3.678,305 2.142,306 0.02,307 4.5,308 2.394,309 5,310 0.635,311 4,312 1.791,313 0.022,314 0.29,315 453.076,316 8.07,317 1.323,318 19.554,319 21.389,320 12.956,321 23.231,322 25.081,323 26.936,324 28.796,325 0.082,326 16.402,327 11.731,328 1.828,329 4.968,330 16.238,331 17.342,332 10.344,333 7.995,334 9.386,335 2.765,336 4.809,337 7.562,338 3.494,339 6.099,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.843,357 111,358 7.836,359 0.752,360 0.607,361 4.67,362 18,364 6.305,365 3.466,366 4.062,367 7.968,368 2.468,369 1.064,370 4.888,371 0.907,372 5,373 4.507,374 1,375 281.433,376 3,377 1.504,378 3.315,379 10.987,380 103.599,381 7.873,382 0.571,383 3.876,384 3.979,385 3.479,386 3.472,387 5.126,388 3.453,389 4.322,390 4.461,391 3.792,392 3.835,393 5.533,394 3.799,395 4.55,396 4.715,397 3.83,398 3.958,399 5.816,400 3.889,401 4.605,402 4.797,403 6.481} {0 CHEMBL192199,1 4.22,2 2.84,3 3.813,4 2.84,5 3.813,6 3.841,7 6.062,8 8.752,9 8.752,10 1,11 14.528,12 0.289,13 1.455,14 1.936,15 2.804,16 0.937,17 1,18 2.276,19 6.124,20 13.033,21 15.779,22 18.525,23 19.932,24 21.274,25 -0.153,26 0.03,28 1,29 1,30 1,31 1,32 77.246,33 0.86,35 1,36 1,37 1,38 1,39 1.802,40 5.959,41 1.94,42 2.496,43 3.19,44 3.95,45 4.738,46 5.537,47 6.341,48 4.713,49 0.192,50 0.947,51 2.974,59 0.153,60 2,61 0.855,62 1.883,63 0.189,64 1.488,65 0.862,66 42.9,67 1.534,68 0.14,69 1.525,70 0.287,72 7.485,73 10.279,74 0.305,75 0.832,76 -0.13,77 0.568,78 -0.175,79 4.029,80 2.667,81 0.081,82 0.329,83 4.939,84 4.029,85 4.029,86 2,87 1,88 16.372,89 1,90 1.897,92 1.174,93 0.595,94 0.06,95 0.084,96 0.046,97 3.945,98 14.526,99 17.215,100 0.186,101 -0.088,102 -0.74,103 14.161,104 0.65,105 6,106 0.125,107 0.65,108 3.914,109 3.935,110 3.834,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.931,119 0.863,120 0.808,121 2,122 0.296,123 0.474,124 0.172,125 0.149,126 0.116,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.189,134 5.806,135 2.993,136 4.068,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.919,144 3.494,145 0.158,146 0.054,147 8.291,148 15,149 16,150 2,151 4,152 3.392,153 1.847,154 0.6,155 1.032,157 6.804,158 16.372,159 6.93,160 9.512,161 4.363,162 24.209,163 0.958,164 1.528,165 4.03,166 3.936,167 3.601,168 120.467,169 1.442,170 1.415,171 0.8,172 2,173 1.443,174 -0.117,175 0.912,176 1.49,177 0.226,178 0.025,179 3.829,180 3.741,181 5.188,182 176.567,183 19.766,184 -0.155,185 4.342,186 2,190 16.372,191 60.128,192 120.467,193 118.568,194 4.342,195 80.56,196 80.56,197 16.872,198 17.985,199 19.57,200 2,201 0.646,202 -0.04,203 6.013,204 0.904,205 8.138,206 9.349,207 3.628,209 3.069,211 137.139,212 115.512,213 3.069,215 0.461,216 0.18,217 1.302,218 0.688,219 0.887,220 7.434,223 11.889,224 99.918,225 0.558,226 0.693,227 1.144,228 0.014,229 8,230 0.017,231 3.368,232 0.226,233 0.226,234 0.958,235 0.958,236 4.599,237 7.029,238 -0.191,239 1.718,240 -0.076,241 10.222,242 11.339,243 13.375,244 66.36,246 66.36,247 6.587,248 6.587,249 3.863,250 1.108,251 6.089,252 8.245,253 10.36,254 -0.012,255 0.724,256 2.964,257 0.921,258 2.964,259 61.29,260 0.99,261 13.557,262 14.579,263 15.653,264 16.697,265 8.463,266 92.285,268 6.479,269 33,270 2,271 19.279,272 14.378,273 37.905,274 0.871,275 15.598,276 137.823,277 137.823,278 3.731,279 4.655,280 5.125,281 4.527,282 7.261,283 6.935,284 8.586,285 9.94,286 9.338,287 11.313,288 12.702,289 3.731,291 0.992,292 42.9,296 55.563,297 137.823,298 14.473,299 12.298,300 0.904,301 6.299,302 15,303 1.091,304 3.661,305 2.005,306 0.027,307 4.8,308 2.144,309 4,310 0.659,311 4,312 1.297,313 0.099,314 0.301,315 446.627,316 7.182,317 1.209,318 19.035,319 20.805,320 12.467,321 22.582,322 24.364,323 26.15,324 27.94,325 0.005,326 16.485,327 11.583,328 1.833,329 4.967,330 15.437,331 16.463,332 8.801,333 7.38,334 8.452,335 2.108,336 4.807,337 6.983,338 3.444,339 5.641,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.048,357 95,358 7.907,359 0.77,360 0.621,361 4.511,362 18,364 5.746,365 3.387,366 3.362,367 8.083,368 2.583,369 1.153,370 4.86,371 0.844,372 4,373 4.185,374 1,375 292.433,376 3,377 1.58,378 2.39,379 5.712,380 93.612,381 7.771,382 0.44,383 3.826,384 3.93,385 3.405,386 3.336,387 5.098,388 3.333,389 4.273,390 4.425,391 3.686,392 3.66,393 5.501,394 3.645,395 4.436,396 4.591,397 3.702,398 3.768,399 5.763,400 3.717,401 4.513,402 4.708,403 6.222} {0 CHEMBL192533,1 4.189,2 2.806,3 3.771,4 2.806,5 3.771,6 3.815,7 6.025,8 8.57,9 8.57,10 1,11 29.488,12 0.289,13 1.457,14 1.965,15 2.797,16 0.937,17 1,18 2.297,19 5.498,20 13.003,21 15.742,22 18.482,23 19.889,24 21.227,25 -0.097,26 0.185,28 1,29 1,30 1,31 1,32 74.432,34 0.014,35 1,36 1,37 1,38 1,39 1.767,40 5.753,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.71,51 2.939,59 0.151,60 2,61 0.961,62 1.883,63 0.125,64 1.507,65 0.845,66 44.7,67 1.462,68 0.128,69 1.503,70 0.282,72 7.472,73 10.257,74 0.321,75 0.912,76 -0.047,77 0.576,78 -0.146,79 4.029,80 2.889,81 0.09,82 0.324,83 4.662,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.152,93 0.601,94 0.068,95 0.083,96 0.045,97 3.984,98 14.496,99 17.177,100 0.077,101 -0.031,102 -0.861,103 10.988,104 0.626,105 5,106 0.126,107 0.608,108 3.912,109 3.937,110 3.833,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.982,119 0.802,120 0.798,121 2,122 0.321,123 0.497,124 0.012,125 0.025,126 0.019,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.921,134 5.806,135 2.993,136 4.068,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.799,144 3.49,145 0.155,146 0.174,147 7.564,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.026,157 6.746,158 16.372,159 6.649,160 9.376,161 4.599,162 28.087,163 0.936,164 1.54,165 4.03,166 3.935,167 3.6,168 109.467,169 1.451,170 1.428,171 0.8,172 1,173 1.458,174 -0.127,175 0.706,176 1.51,177 0.336,178 0.024,179 3.828,180 3.738,181 4.964,182 141.253,183 15.856,184 -0.171,185 4.341,186 2,190 31.332,191 60.128,192 124.427,193 122.528,194 4.341,195 71.33,196 71.33,197 15.41,198 15.052,199 17.514,200 2,201 0.665,202 0.135,203 5.986,204 0.885,205 8.103,206 9.314,207 3.627,209 3.091,211 137.139,212 104.629,213 3.091,215 0.458,216 0.169,217 1.304,218 0.696,219 0.884,220 8.201,223 11.866,224 92.912,225 0.596,226 0.746,227 1.133,228 0.013,229 6,230 0.019,231 1.787,232 0.336,233 0.336,234 0.936,235 0.936,236 4.342,237 7.029,238 -0.231,239 1.718,240 -0.067,241 10.181,242 11.297,243 13.326,244 64.576,246 64.576,247 6.222,248 6.222,249 3.866,250 1.074,251 6.066,252 8.208,253 10.312,254 0.056,255 0.616,256 2.974,257 0.933,258 2.974,259 50.29,260 0.924,261 13.499,262 14.516,263 15.588,264 16.628,265 8.428,266 88.094,268 6.458,269 30,270 1,271 8.396,272 14.324,273 37.905,274 0.858,275 14.39,276 130.817,277 130.817,278 3.738,279 4.626,280 5.084,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.322,287 11.295,288 12.681,289 3.738,291 0.981,292 39.5,296 72.428,297 130.817,298 14.473,299 12.251,300 0.877,301 6.242,302 12,303 1.078,304 3.634,305 2.001,306 0.028,307 5.3,308 1.972,309 2,310 0.611,311 4,312 1.191,313 0.008,314 0.304,315 408.269,316 6.759,317 1.185,318 18.981,319 20.75,320 12.411,321 22.525,322 24.306,323 26.092,324 27.881,325 0.062,326 14.622,327 11.478,328 1.803,329 4.965,330 15.381,331 16.402,332 7.761,333 5.981,334 6.898,335 1.945,336 4.818,337 5.952,338 3.443,339 5.125,348 2,349 2,351 1,353 2,354 7.434,355 7.427,356 4.823,357 88,358 6.255,359 0.706,360 0.653,361 3.775,362 15,364 5.726,365 3.338,366 3.136,367 8.304,368 2.804,369 1.098,370 6.493,371 0.884,372 4,373 4.185,374 1,375 246.12,376 2,377 1.699,378 2.612,379 6.821,380 87.365,381 8.272,382 0.458,383 3.735,384 3.837,385 3.359,386 3.272,387 5.063,388 3.276,389 4.168,390 4.31,391 3.664,392 3.601,393 5.506,394 3.594,395 4.383,396 4.548,397 3.659,398 3.683,399 5.81,400 3.643,401 4.406,402 4.608,403 4.604} {0 CHEMBL192870,1 4.313,2 2.928,3 3.941,4 2.928,5 3.941,6 3.89,7 6.145,8 9.086,9 9.086,10 1,11 14.528,12 0.289,13 1.463,14 1.936,15 2.816,16 0.937,17 1,18 2.278,19 6.124,20 13.14,21 15.914,22 18.685,23 20.098,24 21.455,25 -0.131,26 -0.016,28 1,29 1,30 1,31 1,32 75.933,33 0.86,34 -0.008,35 1,36 1,37 1,38 1,39 1.8,40 5.938,41 1.94,42 2.496,43 3.19,44 3.95,45 4.738,46 5.537,47 6.341,48 4.713,49 0.192,50 0.947,51 3.029,59 0.152,60 2,61 0.855,62 1.883,63 0.189,64 1.489,65 0.863,66 42.9,67 1.534,68 0.14,69 1.525,70 0.288,72 7.522,73 10.352,74 0.305,75 0.832,76 -0.105,77 0.567,78 -0.164,79 4.034,80 2.889,81 0.088,82 0.336,83 4.685,84 4.034,85 4.034,86 1,87 1,88 16.372,89 1,90 1.897,92 1.149,93 0.765,94 0.083,95 0.082,96 0.045,97 3.963,98 14.634,99 17.354,100 0.035,101 -0.088,102 -0.771,103 14.161,104 0.656,105 6,106 0.125,107 0.658,108 3.915,109 3.935,110 3.834,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.931,119 0.863,120 0.937,121 2,122 0.296,123 0.461,124 0.172,125 0.149,126 0.116,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.283,134 5.806,135 2.993,136 4.068,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.98,144 3.538,145 0.014,146 0.019,147 8.291,148 15,149 16,150 2,151 4,152 3.392,153 1.847,154 0.6,155 1.039,157 6.822,158 16.372,159 6.945,160 9.567,161 4.383,162 24.209,163 0.949,164 1.535,165 4.031,166 3.936,167 3.599,168 120.467,169 1.442,170 1.415,171 0.8,172 2,173 1.443,174 -0.11,175 1.004,176 1.49,177 0.274,178 0.025,179 3.829,180 3.732,181 5.275,182 176.567,183 19.837,184 -0.12,185 4.363,186 2,190 16.372,191 60.128,192 120.467,193 118.568,194 4.363,195 80.56,196 80.56,197 16.846,198 20.05,199 19.649,200 2,201 0.646,202 -0.118,203 6.052,204 0.878,205 8.219,206 9.438,207 3.627,209 3.013,211 137.139,212 115.512,213 3.013,215 0.462,216 0.18,217 1.302,218 0.688,219 0.887,220 7.434,223 11.96,224 99.918,225 0.541,226 0.741,227 1.137,228 0.011,229 7,230 0.021,231 3.337,232 0.226,233 0.226,234 0.958,235 0.958,236 4.6,237 7.034,238 -0.185,239 1.718,240 -0.077,241 10.349,242 11.479,243 13.567,244 66.36,246 66.36,247 6.265,248 6.265,249 3.866,250 1.108,251 6.133,252 8.34,253 10.506,254 0.009,255 0.724,256 2.849,257 0.921,258 2.849,259 61.29,260 0.973,261 13.773,262 14.826,263 15.919,264 16.99,265 8.467,266 92.285,268 6.526,269 33,270 2,271 19.279,272 14.602,273 37.905,274 0.863,275 15.737,276 137.823,277 137.823,278 3.697,279 4.669,280 5.147,281 4.527,282 7.264,283 6.944,284 8.595,285 9.957,286 9.374,287 11.34,288 12.741,289 3.697,291 1.087,292 42.9,296 56.929,297 137.823,298 14.473,299 12.473,300 0.896,301 6.316,302 15,303 1.091,304 3.614,305 2.004,306 0.023,307 4.8,308 2.151,309 4,310 0.658,311 4,312 1.309,313 0.002,314 0.298,315 446.627,316 7.188,317 1.189,318 19.278,319 21.09,320 12.665,321 22.909,322 24.734,323 26.564,324 28.398,325 0.005,326 16.569,327 11,328 1.833,329 4.955,330 15.682,331 16.736,332 8.809,333 7.747,334 9.081,335 2.173,336 4.803,337 6.983,338 3.443,339 5.641,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.016,357 95,358 7.907,359 0.77,360 0.621,361 4.511,362 18,364 5.713,365 3.415,366 3.38,367 8.083,368 2.583,369 0.964,370 4.854,371 0.844,372 6,373 4.181,374 1,375 292.433,376 3,377 1.58,378 2.39,379 5.712,380 93.612,381 7.771,382 0.44,383 3.826,384 3.93,385 3.405,386 3.336,387 5.098,388 3.333,389 4.273,390 4.425,391 3.686,392 3.66,393 5.497,394 3.645,395 4.436,396 4.59,397 3.73,398 3.769,399 5.76,400 3.725,401 4.523,402 4.706,403 6.77} {0 CHEMBL192960,1 4.189,2 2.806,3 3.771,4 2.806,5 3.771,6 3.812,7 6.025,8 8.57,9 8.57,10 1,11 14.528,12 0.272,13 1.457,14 1.965,15 2.794,16 0.937,17 1,18 2.27,19 5.962,20 13.003,21 15.742,22 18.482,23 19.889,24 21.227,25 -0.126,26 0.146,28 1,29 1,30 1,31 1,32 74.432,34 0.013,35 1,36 1,37 1,38 1,39 1.81,40 6.009,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.206,50 0.733,51 2.939,59 0.179,60 2,61 0.762,62 1.883,63 0.125,64 1.507,65 0.944,66 44.7,67 1.462,68 0.128,69 1.527,70 0.315,72 7.472,73 10.257,74 0.292,75 0.834,76 -0.104,77 0.576,78 -0.165,79 4.029,80 2.889,81 0.09,82 0.324,83 4.945,84 4.029,85 4.029,86 1,87 1,88 62.326,89 1,90 1.897,92 1.147,93 0.723,94 0.078,95 0.096,96 0.051,97 3.984,98 14.496,99 17.177,100 0.093,101 -0.028,102 -0.688,103 9.426,104 0.713,105 5,106 0.126,107 0.607,108 3.907,109 3.928,110 3.842,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.966,119 0.615,120 0.364,121 2,122 0.321,123 0.497,124 0.123,125 0.087,126 0.046,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.051,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.56,144 3.49,145 0.075,146 0.104,147 7.948,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.939,157 6.746,158 16.372,159 6.246,160 9.376,161 4.211,162 22.021,163 0.936,164 1.54,165 4.029,166 3.938,167 3.599,168 109.467,169 1.451,170 1.402,171 0.8,172 1,173 1.466,174 -0.133,175 0.864,176 1.51,177 0.336,178 0.03,179 3.85,180 3.738,181 5.071,182 141.253,183 15.993,184 -0.182,185 4.341,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 71.33,197 21.124,198 17.177,199 23.686,200 2,201 0.682,202 0.008,203 5.934,204 0.828,205 8.061,206 9.281,207 3.626,209 3.091,211 137.139,212 104.629,213 3.091,215 0.458,216 0.244,217 1.293,218 0.696,219 0.887,220 7.434,222 45.954,223 11.866,224 86.846,225 0.596,226 0.746,227 1.1,228 0.013,229 6,230 0.019,231 1.824,232 0.336,233 0.336,234 0.936,235 0.936,236 4.744,237 7.029,238 -0.278,239 1.718,240 -0.095,241 10.146,242 11.267,243 13.298,244 64.576,246 64.576,247 6.222,248 6.222,249 3.976,250 1.075,251 6.066,252 8.208,253 10.312,254 0.084,255 0.657,256 2.974,257 0.94,258 2.974,259 50.29,260 0.867,261 13.499,262 14.516,263 15.588,264 16.628,265 8.449,266 88.094,268 6.458,269 30,270 1,271 8.396,272 14.296,273 37.905,274 0.858,275 16.396,276 170.705,277 170.705,278 3.738,279 4.626,280 5.084,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.322,287 11.295,288 12.681,289 3.738,291 0.771,292 39.5,296 53.991,297 170.705,298 14.473,299 12.221,300 0.877,301 6.242,302 12,303 1.097,304 3.634,305 1.992,306 0.028,307 5.3,308 1.972,309 2,310 0.648,311 4,312 1.476,314 0.304,315 433.197,316 7.552,317 1.192,318 18.981,319 20.75,320 12.411,321 22.525,322 24.306,323 26.092,324 27.881,325 0.061,326 18.335,327 11.478,328 1.803,329 4.965,330 15.354,331 16.374,332 8.354,333 6.257,334 7.027,335 2.21,336 4.715,337 6.019,338 3.451,339 5.216,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.739,357 88,358 4.481,359 0.499,360 0.625,361 3.713,362 15,364 5.726,365 3.516,366 3.665,367 8.076,368 2.576,369 0.737,370 4.821,371 0.763,372 4,373 4.185,374 1,375 246.12,376 3,377 1.699,378 3.155,379 9.952,380 94.772,381 9.875,382 0.458,383 3.728,384 3.827,385 3.522,386 3.325,387 5.006,388 3.3,389 4.16,390 4.296,391 3.895,392 3.676,393 5.417,394 3.629,395 4.369,396 4.524,397 3.908,398 3.776,399 5.71,400 3.684,401 4.396,402 4.591,403 4.614} {0 CHEMBL214533,1 4.103,2 2.708,3 3.712,4 2.708,5 3.712,6 3.7,7 5.611,8 7.773,9 7.773,11 0.693,12 0.29,13 1.515,14 1.966,15 2.69,16 1.109,18 2.253,19 6.47,20 12.931,21 15.652,22 18.372,23 19.811,24 21.094,25 0.042,26 -0.255,30 4,31 5,33 1.497,34 0.058,40 2.856,41 3.292,42 5.482,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 9.538,49 0.196,50 0.551,51 3.681,59 0.172,60 7,61 1.182,62 2.016,63 0.329,64 1.469,65 0.941,66 45.5,67 1.233,68 0.13,69 1.55,70 0.314,72 7.44,73 10.202,74 0.269,75 1.046,76 0.053,77 0.565,78 0.031,79 3.992,80 2,81 0.053,82 0.315,83 5.578,84 3.992,85 3.992,88 48.044,90 2.003,91 1.409,92 0.99,93 0.758,94 -0.016,95 0.099,96 0.056,97 3.879,98 14.513,99 17.143,100 -0.024,101 0.144,102 -0.587,103 14.62,104 0.669,105 6,106 0.125,107 0.576,108 3.926,109 3.952,110 3.866,111 2,113 2,114 2,115 4.438,116 3.272,117 0.02,118 1.144,119 1.028,120 1.158,121 3,122 0.945,123 0.373,124 -0.085,125 -0.157,126 -0.134,128 3,129 2,130 3,131 2,132 99.962,133 11.069,134 6.438,135 6.545,136 4.017,137 4.438,138 0.113,139 3.272,143 1.395,144 3.806,145 -0.004,146 -0.207,147 9.215,148 20,149 19,150 1,151 4.392,152 3.585,153 2.034,154 0.6,155 1.044,156 1,157 7.215,158 18.822,159 7.833,160 10.832,161 4.657,162 50.83,163 0.922,164 1.478,165 3.99,166 3.922,167 3.7,168 158.678,169 1.446,170 1.388,171 0.8,173 1.449,174 0.003,175 1.377,176 1.277,177 0.426,178 0.032,179 3.87,180 3.844,181 4.069,182 197.015,183 20.889,184 -0.08,185 4.319,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.319,195 95.34,196 120.64,197 18.137,198 22.739,199 23.766,200 6,201 0.684,202 -0.156,203 5.874,204 0.973,205 7.944,206 9.203,207 3.736,209 3.373,211 156.521,212 113.715,213 3.373,214 0.603,215 0.453,216 0.077,217 1.426,218 0.815,219 0.795,220 7.433,221 1,222 32.22,223 11.937,224 109.024,225 0.537,226 1.136,227 0.966,228 0.012,229 3,230 0.013,232 0.227,233 0.227,234 0.958,235 0.958,236 5.303,237 6.992,238 -0.219,239 1.928,240 -0.053,241 9.975,242 11.109,243 13.07,244 74.78,245 8.589,246 74.78,247 7.177,248 7.177,249 3.872,250 1.035,251 6.043,252 8.169,253 10.255,254 -0.067,255 0.796,256 2.999,257 0.942,258 2.999,259 67.828,260 1.019,261 13.436,262 14.422,263 15.497,264 16.518,265 18.426,266 283.037,268 7.025,269 14,272 14.019,273 52.524,274 0.792,275 18.061,276 164.545,277 164.545,278 5.343,279 4.802,280 5.331,281 4.543,282 7.362,283 7.083,284 8.668,285 10,286 9.444,287 11.352,288 12.718,289 5.343,291 1.197,292 38.6,294 1,295 1,296 50.677,297 132.326,298 15.372,299 11.996,300 0.863,301 6.665,302 14,303 1.19,304 3.75,305 2.037,306 0.019,307 6.8,308 2.328,309 9,310 0.811,311 2,312 2.263,313 0.043,314 0.3,315 488.019,316 9.098,317 1.155,318 18.925,319 20.674,320 12.336,321 22.433,322 24.198,323 25.971,324 27.749,325 0.149,326 18.435,327 12.37,328 1.866,329 4.889,330 15.065,331 16.048,332 9.572,333 8.152,334 8.121,335 3.174,336 4.748,337 7.235,338 3.586,339 6.389,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.546,357 121,358 7.429,359 0.736,360 0.631,361 4.277,362 17,364 6.002,365 3.707,366 4.536,367 7.963,368 2.463,369 1.193,370 4.908,371 0.957,372 6,373 4.769,374 1,375 275.429,376 8,377 1.7,378 4.03,379 16.237,380 107.623,381 8.624,382 0.621,383 3.89,384 3.983,385 3.608,386 3.512,387 5.169,388 3.478,389 4.307,390 4.423,391 3.933,392 3.85,393 5.59,394 3.791,395 4.527,396 4.693,397 3.95,398 3.953,399 5.771,400 3.858,401 4.544,402 4.743,403 7.194} {0 CHEMBL214837,1 4.036,2 2.658,3 3.607,4 2.658,5 3.607,6 3.565,7 5.651,8 7.832,9 7.832,11 0.693,12 0.246,13 1.338,14 1.863,15 2.418,16 1.277,18 2.031,19 8.545,20 12.781,21 15.493,22 18.207,23 19.654,24 20.925,25 0.073,26 -0.125,27 1.36,30 4,31 4,33 2.071,34 0.071,41 3.383,42 5.206,43 7.259,44 9.381,45 11.527,46 13.682,47 15.842,48 13.94,49 0.243,50 0.515,51 2.396,52 1.917,53 3.479,54 4.993,55 6.487,56 7.967,57 9.438,58 10.903,59 0.194,60 6,61 1.226,62 1.948,63 0.436,64 1.435,65 1.021,66 41.8,67 1.804,68 0.175,69 1.64,70 0.34,71 3,72 7.323,73 10.064,74 0.241,75 1.133,76 0.048,77 0.554,78 0.082,79 3.973,80 2,81 0.049,82 0.312,83 6.742,84 3.973,85 3.973,88 48.044,90 1.923,91 1.489,92 0.92,93 0.977,94 -0.107,95 0.11,96 0.062,97 3.783,98 14.379,99 16.997,100 -0.139,101 0.158,102 -0.364,103 22.447,104 0.852,105 10,106 0.122,107 0.55,108 3.808,109 3.841,110 3.743,113 2,114 2,115 4.41,116 2.95,117 0.017,118 1.212,119 1.025,120 1.203,121 3,122 0.867,123 0.315,124 -0.121,125 -0.157,126 -0.138,130 3,132 99.962,133 11.025,134 6.41,135 5.9,136 4.057,137 4.41,138 0.092,139 2.95,143 1.093,144 3.864,145 -0.11,146 -0.054,147 11.582,148 19,149 17,150 6,151 4.322,152 3.459,153 1.984,154 0.8,155 0.958,156 5,157 7.287,158 28.96,159 7.37,160 9.493,161 4.688,162 57.783,163 0.832,164 1.474,165 4.029,166 3.966,167 3.792,168 158.678,169 1.43,170 1.378,171 0.85,173 1.434,174 0.05,175 1.041,176 1.212,177 0.973,178 0.035,179 3.753,180 3.736,181 4.233,182 291.184,183 34.872,184 0.038,185 4.418,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.418,195 95.34,196 120.64,197 31.558,198 34.676,199 33.702,200 6,201 0.64,202 -0.086,203 5.988,204 1.209,205 8.208,206 9.508,207 3.835,208 4,209 3.298,210 4,211 147.044,212 104.239,213 3.298,214 3.555,215 0.458,216 0.069,217 1.283,218 0.683,219 1.01,220 7.431,221 1,222 32.22,223 11.818,224 115.315,225 0.503,226 1.51,227 0.957,228 0.008,229 3,230 0.015,232 0.873,233 0.873,234 0.849,235 0.849,236 7.299,237 6.973,238 -0.139,239 1.824,240 0.029,241 10.415,242 11.607,243 13.787,244 88.327,245 8.914,246 88.327,247 6.4,248 6.4,249 3.876,250 0.971,251 6.133,252 8.376,253 10.599,254 -0.057,255 0.777,256 2.81,257 0.926,258 2.81,259 91.37,260 1.037,261 13.99,262 15.079,263 16.224,264 17.342,265 18.737,266 328.15,267 2,268 7.068,269 18,272 14.873,273 33.571,274 0.739,275 25.56,276 162.022,277 162.022,278 5.235,279 4.756,280 5.309,281 4.46,282 7.36,283 7.019,284 8.655,285 9.983,286 9.346,287 11.335,288 12.707,289 5.235,290 0.5,291 1.052,292 45.5,293 2,294 1,295 1,296 58.15,297 129.802,298 25.511,299 12.636,300 0.793,301 6.816,302 13,303 1.342,304 3.787,305 2.083,306 0.015,307 5.5,308 3.293,309 9,310 0.77,311 1,312 2.885,313 -0.104,314 0.3,315 579.664,316 10.892,317 1.39,318 19.47,319 21.323,320 12.831,321 23.189,322 25.065,323 26.948,324 28.838,325 0.118,326 34.04,327 12.8,328 1.96,329 4.988,330 16.01,331 17.123,332 15.483,333 15.448,334 15.976,335 4.11,336 4.739,337 11.536,338 3.693,339 9.018,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 7.944,357 172,358 11.548,359 0.795,360 0.587,361 6.608,362 25,363 0.589,364 5.995,365 4.094,366 5.611,367 7.839,368 2.339,369 1.338,370 4.889,371 1.239,372 8,373 4.751,374 0.83,375 369.598,376 8,377 1.606,378 4.841,379 23.437,380 119.893,381 7.701,382 0.563,383 4.085,384 4.194,385 3.703,386 3.678,387 5.25,388 3.625,389 4.573,390 4.725,391 4.017,392 4.044,393 5.682,394 3.952,395 4.855,396 5.07,397 4.044,398 4.174,399 5.902,400 4.051,401 4.878,402 5.099,403 7.237} {0 CHEMBL214877,1 3.894,2 2.516,3 3.443,4 2.516,5 3.443,6 3.504,7 5.346,8 6.985,9 6.985,11 0.693,12 0.249,13 1.348,14 1.834,15 2.466,16 1.097,17 2,18 2.128,19 6.494,20 12.316,21 14.971,22 17.628,23 19.066,24 20.288,25 -0.033,26 0.058,27 0.589,30 3,31 2,33 2.071,34 0.074,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.236,50 0.533,51 2.216,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.196,60 2,61 1.269,62 1.903,63 0.488,64 1.416,65 1.02,66 38.5,67 1.608,68 0.175,69 1.57,70 0.34,71 4,72 6.99,73 9.661,74 0.237,75 1.131,76 -0.022,77 0.556,78 -0.068,79 3.828,80 1.333,81 0.046,82 0.301,83 5.865,84 3.828,85 3.828,88 48.044,89 2,90 1.91,91 1.26,92 1.053,93 0.901,94 -0.035,95 0.115,96 0.068,97 3.641,98 13.904,99 16.468,100 -0.097,101 0.157,102 -0.461,103 16.089,104 0.735,105 7,106 0.135,107 0.559,108 3.823,109 3.857,110 3.712,113 2,114 2,115 4.413,116 2.95,117 0.019,118 1.263,119 1.025,120 1.32,121 3,122 1.114,123 0.38,124 -0.144,125 -0.171,126 -0.137,130 3,132 99.962,133 10.931,134 6.413,135 5.9,136 3.988,137 4.413,138 0.128,139 2.95,143 1.123,144 3.861,145 -0.129,146 -0.131,147 8.612,148 13,149 11,150 4,151 3.807,152 3,153 1.854,154 1,155 0.838,156 4,157 6.25,158 26.426,159 5.468,160 8.579,161 3.999,162 52.063,163 0.909,164 1.452,165 3.953,166 3.873,167 3.647,168 158.678,169 1.412,170 1.339,171 0.93,173 1.417,174 0.003,175 0.86,176 1.293,177 0.481,178 0.039,179 3.718,180 3.641,181 3.931,182 197.015,183 24.012,184 -0.043,185 4.185,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.185,195 95.34,196 120.64,197 21.698,198 18.256,199 22.074,200 2,201 0.643,202 0.018,203 5.396,204 1.045,205 7.355,206 8.611,207 3.686,208 3,209 2.815,210 3,211 99.663,212 56.857,213 2.815,214 2.104,215 0.464,216 0.095,217 1.273,218 0.659,219 0.958,220 7.431,221 1,222 32.22,223 11.394,224 64.748,225 0.417,226 1.02,227 1.016,228 0.014,229 1,230 0.012,232 0.41,233 0.41,234 0.922,235 0.922,236 5.201,237 6.828,238 0.13,239 1.763,240 -0.008,241 9.262,242 10.378,243 12.187,244 68.531,245 8.294,246 68.531,247 6.045,248 6.045,249 3.831,250 1.019,251 5.638,252 7.689,253 9.698,254 -0.076,255 0.81,256 2.616,257 0.9,258 2.616,259 67.828,260 1.041,261 12.781,262 13.701,263 14.749,264 15.712,265 18.08,266 159.969,268 5.973,269 15,272 13.027,273 33.571,274 0.807,275 16.173,276 108.92,277 108.92,278 3.139,279 4.35,280 4.812,281 4.205,282 7.015,283 6.669,284 8.3,285 9.61,286 8.965,287 10.938,288 12.279,289 3.139,290 0.5,291 1.232,292 43.6,294 1,295 1,296 56.439,297 76.701,298 22.976,299 11.148,300 0.865,301 5.61,302 8,303 1.259,304 3.55,305 2.039,306 0.02,307 7.7,308 2.182,309 3,310 0.79,311 1,312 1.757,313 -0.073,314 0.313,315 432.393,316 7.823,317 0.97,318 18.242,319 19.926,320 11.698,321 21.616,322 23.311,323 25.01,324 26.713,325 0.138,326 17.877,327 10.636,328 1.909,329 4.732,330 14.024,331 14.905,332 9.358,333 7.248,334 7.427,335 2.67,336 4.74,337 7.482,338 3.487,339 6.083,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 5.681,357 84,358 7.808,359 0.773,360 0.622,361 4.303,362 17,364 5.195,365 3.514,366 3.792,367 8.03,368 2.53,369 0.712,370 4.851,371 0.886,372 5,373 3.635,374 1,375 275.429,376 3,377 1.757,378 2.569,379 6.6,380 85.868,381 8.19,382 0.522,383 3.759,384 3.864,385 3.43,386 3.315,387 4.994,388 3.273,389 4.218,390 4.366,391 3.739,392 3.649,393 5.421,394 3.569,395 4.451,396 4.654,397 3.697,398 3.729,399 5.624,400 3.613,401 4.417,402 4.63,403 7.222} {0 CHEMBL216064,1 3.969,2 2.612,3 3.502,4 2.612,5 3.502,6 3.527,7 5.612,8 7.697,9 7.697,11 0.693,12 0.208,13 1.323,14 1.757,15 2.397,16 1.303,18 2.023,19 8.721,20 12.515,21 15.206,22 17.901,23 19.331,24 20.598,25 0.011,26 -0.154,27 0.68,30 4,31 4,33 2.071,34 0.099,41 3.318,42 5.187,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 12.58,49 0.278,50 0.503,51 2.147,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.208,60 5,61 1.252,62 1.947,63 0.466,64 1.406,65 1.09,66 37.3,67 2.146,68 0.192,69 1.632,70 0.363,71 3,72 7.116,73 9.824,74 0.239,75 1.147,76 0.004,77 0.55,78 -0.003,79 3.907,80 2,81 0.059,82 0.314,83 6.812,84 3.907,85 3.907,88 48.044,90 1.923,91 1.504,92 1.009,93 0.972,94 -0.067,95 0.122,96 0.072,97 3.67,98 14.078,99 16.687,100 -0.14,101 0.173,102 -0.356,103 22.974,104 0.921,105 10,106 0.13,107 0.523,108 3.795,109 3.836,110 3.684,113 2,114 2,115 4.409,116 2.95,117 0.017,118 1.26,119 1.004,120 1.27,121 3,122 0.974,123 0.365,124 -0.126,125 -0.134,126 -0.101,130 3,132 99.962,133 10.936,134 6.409,135 5.9,136 4.02,137 4.409,138 0.109,139 2.95,143 1.247,144 3.864,145 -0.156,146 -0.107,147 11.044,148 13,149 11,150 8,151 3.807,152 3,153 1.984,154 1,155 0.79,156 6,157 6.435,158 40.32,159 5.414,160 8.795,161 4.12,162 57.132,163 0.905,164 1.47,165 3.987,166 3.91,167 3.743,168 158.678,169 1.398,170 1.336,171 0.95,173 1.404,174 0.076,175 1.147,176 1.335,177 0.539,178 0.042,179 3.701,180 3.639,181 3.982,182 291.184,183 34.488,184 0.075,185 4.323,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.323,195 95.34,196 120.64,197 30.881,198 34.828,199 32.274,200 4,201 0.612,202 -0.107,203 5.764,204 1.107,205 7.914,206 9.175,207 3.791,208 5,209 2.81,210 5,211 99.663,212 65.683,213 2.81,214 4.54,215 0.468,216 0.12,217 1.154,218 0.558,219 0.986,220 7.431,221 1,222 32.22,223 11.524,224 64.748,225 0.451,226 1.079,227 0.941,228 0.008,229 3,230 0.017,231 2.103,232 0.485,233 0.485,234 0.914,235 0.914,236 7.22,237 6.907,238 -0.092,239 1.764,240 0.032,241 10.04,242 11.193,243 13.281,244 82.977,245 8.749,246 82.977,247 5.92,248 5.92,249 3.834,250 0.977,251 5.943,252 8.132,253 10.293,254 -0.077,255 0.788,256 2.719,257 0.893,258 2.719,259 91.37,260 1.067,261 13.582,262 14.63,263 15.74,264 16.817,265 18.423,266 194.577,267 2,268 6.206,269 28,270 1,271 8.825,272 14.317,273 33.571,274 0.81,275 23.958,276 122.815,277 122.815,278 3.477,279 4.472,280 4.97,281 4.29,282 7.135,283 6.745,284 8.427,285 9.751,286 9.059,287 11.097,288 12.461,289 3.477,290 1,291 1.154,292 49,293 2,294 1,295 1,296 44.07,297 90.595,298 28.045,299 12.172,300 0.873,301 6.045,302 8,303 1.342,304 3.757,305 2.058,306 0.022,307 5.9,308 3.265,309 7,310 0.775,311 1,312 2.413,313 -0.118,314 0.306,315 540.457,316 9.808,317 1.366,318 19.099,319 20.912,320 12.456,321 22.736,322 24.568,323 26.408,324 28.253,325 0.105,326 26.107,327 12.462,328 1.923,329 4.766,330 15.41,331 16.473,332 14.439,333 12.063,334 14.21,335 3.617,336 4.72,337 11.219,338 3.599,339 8.423,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 7.061,357 130,358 11.717,359 0.834,360 0.578,361 6.49,362 25,363 0.589,364 5.518,365 3.727,366 5.017,367 7.885,368 2.385,369 1.446,370 4.865,371 1.144,372 7,373 4.024,374 0.83,375 369.598,376 6,377 1.627,378 4.265,379 18.192,380 104.399,381 7.364,382 0.444,383 3.997,384 4.116,385 3.571,386 3.543,387 5.134,388 3.481,389 4.506,390 4.682,391 3.877,392 3.902,393 5.573,394 3.796,395 4.781,396 5.015,397 3.904,398 4.031,399 5.804,400 3.895,401 4.794,402 5.025,403 7.509} {0 CHEMBL216065,1 3.894,2 2.515,3 3.443,4 2.515,5 3.443,6 3.503,7 5.346,8 6.985,9 6.985,11 0.693,12 0.203,13 1.322,14 1.734,15 2.466,16 1.259,18 1.991,19 10.027,20 12.316,21 14.971,22 17.628,23 19.066,24 20.288,26 -0.181,27 0.589,30 4,31 3,33 2.071,34 0.107,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.285,50 0.504,51 2.162,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.219,60 4,61 1.299,62 1.981,63 0.401,64 1.387,65 1.106,66 37,67 2.289,68 0.218,69 1.645,70 0.369,71 4,72 6.99,73 9.661,74 0.192,75 1.208,76 -0.001,77 0.546,78 -0.014,79 3.828,80 1.333,81 0.039,82 0.292,83 9.116,84 3.828,85 3.828,88 48.044,90 1.952,91 1.563,92 1.014,93 0.968,94 -0.001,95 0.134,96 0.081,97 3.448,98 13.906,99 16.468,100 -0.107,101 0.17,102 -0.324,103 24.557,104 0.917,105 12,106 0.14,107 0.511,108 3.829,109 3.869,110 3.719,113 2,114 2,115 4.409,116 2.95,117 0.015,118 1.308,119 1.038,120 1.278,121 3,122 0.945,123 0.315,124 -0.17,125 -0.178,126 -0.154,130 3,132 99.962,133 10.887,134 6.409,135 5.9,136 3.992,137 4.409,138 0.105,139 2.95,143 1.231,144 3.864,145 -0.112,146 -0.134,147 12.58,148 13,149 11,150 9,151 3.807,152 3,153 2.029,154 1,155 0.728,156 9,157 6.185,158 39.098,159 5.468,160 8.878,161 4.167,162 64.736,163 0.877,164 1.415,165 3.956,166 3.875,167 3.779,168 158.678,169 1.387,170 1.327,171 0.86,173 1.392,174 0.028,175 1.204,176 1.16,177 0.709,178 0.049,179 3.732,180 3.639,181 3.887,182 314.726,183 34.466,184 0.015,185 4.185,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.185,195 95.34,196 120.64,197 33.225,198 30.622,199 34.085,200 5,201 0.606,202 -0.143,203 5.396,204 1.102,205 7.358,206 8.678,207 3.832,208 8,209 2.81,210 8,211 99.663,212 56.857,213 2.81,214 7.868,215 0.47,216 0.077,217 1.13,218 0.537,219 1.161,220 7.431,221 1,222 32.22,223 11.398,224 64.748,225 0.417,226 1.44,227 0.98,228 0.01,229 2,230 0.011,232 0.481,233 0.481,234 0.916,235 0.916,236 7.701,237 6.828,238 -0.197,239 1.797,241 9.268,242 10.425,243 12.221,244 86.434,245 8.653,246 86.434,247 5.992,248 5.992,249 3.831,250 0.992,251 5.638,252 7.689,253 9.698,254 -0.025,255 0.786,256 2.625,257 0.899,258 2.625,259 91.37,260 1.005,261 12.793,262 13.7,263 14.754,264 15.711,265 18.256,266 210.273,268 5.941,269 20,272 13.039,273 33.571,274 0.75,275 24.767,276 121.593,277 121.593,278 3.681,279 4.413,280 4.852,281 4.205,282 7.097,283 6.706,284 8.362,285 9.657,286 8.977,287 10.972,288 12.305,289 3.681,290 1,291 1.131,292 50,293 2,294 1,295 1,296 51.961,297 89.373,298 35.649,299 11.158,300 0.848,301 5.56,302 8,303 1.393,304 4.013,305 2.04,306 0.014,307 5.6,308 3.432,309 6,310 0.757,311 1,312 2.467,313 -0.079,314 0.319,315 562.777,316 10.323,317 1.281,318 18.253,319 19.934,320 11.698,321 21.621,322 23.314,323 25.012,324 26.714,325 0.099,326 29.226,327 14.667,328 2.395,329 4.734,330 14.05,331 14.918,332 15.558,333 12.228,334 12.609,335 3.577,336 4.741,337 12.115,338 3.642,339 8.995,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 7.449,357 147,358 12.65,359 0.849,360 0.57,361 7.023,362 27,364 5.2,365 3.708,366 5.095,367 7.84,368 2.34,369 1.045,370 4.851,371 1.205,372 5,373 3.856,374 0.83,375 393.14,376 6,377 1.601,378 4.715,379 22.232,380 109.026,381 7.214,382 0.429,383 4.049,384 4.17,385 3.604,386 3.593,387 5.157,388 3.527,389 4.566,390 4.747,391 3.888,392 3.947,393 5.607,394 3.831,395 4.847,396 5.095,397 3.853,398 4.046,399 5.823,400 3.886,401 4.824,402 5.08,403 7.208} {0 CHEMBL216118,1 3.894,2 2.515,3 3.443,4 2.515,5 3.443,6 3.503,7 5.346,8 6.985,9 6.985,11 0.693,12 0.238,13 1.342,14 1.811,15 2.466,16 1.222,18 2.078,19 7.167,20 12.316,21 14.971,22 17.628,23 19.066,24 20.288,25 -0.021,26 -0.182,27 0.589,30 3,31 2,33 2.071,34 0.084,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.248,50 0.523,51 2.205,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.201,60 3,61 1.275,62 1.912,63 0.468,64 1.41,65 1.04,66 38.1,67 1.76,68 0.186,69 1.595,70 0.347,71 4,72 6.99,73 9.661,74 0.227,75 1.15,76 -0.004,77 0.554,78 -0.057,79 3.828,80 1.333,81 0.044,82 0.3,83 6.466,84 3.828,85 3.828,88 48.044,90 1.913,91 1.379,92 1.054,93 1.066,94 -0.021,95 0.12,96 0.071,97 3.599,98 13.905,99 16.468,100 -0.146,101 0.162,102 -0.411,103 17.886,104 0.775,105 8,106 0.136,107 0.545,108 3.824,109 3.859,110 3.714,113 2,114 2,115 4.409,116 2.95,117 0.018,118 1.273,119 1.024,120 1.293,121 3,122 1.075,123 0.364,124 -0.15,125 -0.171,126 -0.14,130 3,132 99.962,133 10.91,134 6.409,135 5.9,136 3.989,137 4.409,138 0.123,139 2.95,143 1.206,144 3.864,145 -0.113,146 -0.138,147 9.38,148 13,149 11,150 5,151 3.807,152 3,153 1.888,154 1,155 0.814,156 5,157 6.212,158 28.96,159 5.468,160 8.646,161 4.026,162 54.597,163 0.908,164 1.441,165 3.953,166 3.874,167 3.694,168 158.678,169 1.407,170 1.337,171 1,173 1.411,174 0.012,175 1.148,176 1.264,177 0.494,178 0.042,179 3.722,180 3.64,181 3.91,182 220.557,183 25.763,184 -0.022,185 4.185,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.185,195 95.34,196 120.64,197 24.256,198 21.745,199 25.233,200 3,201 0.634,202 -0.15,203 5.396,204 1.025,205 7.358,206 8.628,207 3.74,208 4,209 2.811,210 4,211 99.663,212 56.857,213 2.811,214 3.034,215 0.465,216 0.091,217 1.239,218 0.63,219 0.961,220 7.431,221 1,222 32.22,223 11.395,224 64.748,225 0.417,226 0.995,227 1.004,228 0.01,229 2,230 0.015,232 0.429,233 0.429,234 0.921,235 0.921,236 5.701,237 6.828,238 0.009,239 1.766,240 -0.006,241 9.268,242 10.393,243 12.201,244 72.257,245 8.411,246 72.257,247 6.003,248 6.003,249 3.831,250 1.01,251 5.638,252 7.689,253 9.698,254 -0.046,255 0.803,256 2.623,257 0.9,258 2.623,259 91.37,260 1.017,261 12.783,262 13.7,263 14.749,264 15.711,265 18.125,266 169.809,267 1,268 5.978,269 16,272 13.037,273 33.571,274 0.816,275 17.831,276 111.455,277 111.455,278 3.14,279 4.363,280 4.82,281 4.205,282 7.032,283 6.676,284 8.313,285 9.62,286 8.967,287 10.945,288 12.285,289 3.14,290 1,291 1.173,292 45.2,293 2,294 1,295 1,296 46.717,297 79.235,298 25.511,299 11.157,300 0.868,301 5.571,302 8,303 1.26,304 3.653,305 2.039,306 0.014,307 7.1,308 2.432,309 6,310 0.78,311 1,312 1.951,313 -0.139,314 0.314,315 458.47,316 8.323,317 1.137,318 18.244,319 19.928,320 11.698,321 21.617,322 23.311,323 25.01,324 26.713,325 0.128,326 19.266,327 11.435,328 2.019,329 4.734,330 14.036,331 14.915,332 10.681,333 8.402,334 8.15,335 2.832,336 4.74,337 8.442,338 3.541,339 6.672,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.035,357 95,358 8.816,359 0.788,360 0.609,361 4.859,362 19,364 5.178,365 3.556,366 4.095,367 7.986,368 2.486,369 0.814,370 4.851,371 0.95,372 4,373 3.636,374 1,375 298.972,376 3,377 1.72,378 2.89,379 8.354,380 90.622,381 7.939,382 0.5,383 3.824,384 3.933,385 3.468,386 3.377,387 5.029,388 3.33,389 4.298,390 4.455,391 3.771,392 3.716,393 5.461,394 3.627,395 4.544,396 4.759,397 3.73,398 3.801,399 5.667,400 3.674,401 4.513,402 4.738,403 6.77} {0 CHEMBL216147,1 4.072,2 2.672,3 3.677,4 2.672,5 3.677,6 3.664,7 5.52,8 7.458,9 7.458,11 0.693,12 0.29,13 1.508,14 1.966,15 2.655,16 1.109,18 2.245,19 6.47,20 12.915,21 15.629,22 18.345,23 19.785,24 21.065,25 0.003,26 -0.288,30 4,31 5,33 1.497,34 0.057,40 2.85,41 3.292,42 5.482,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 9.538,49 0.196,50 0.551,51 3.63,59 0.172,60 7,61 1.182,62 2.016,63 0.329,64 1.468,65 0.941,66 45.5,67 1.233,68 0.13,69 1.543,70 0.314,72 7.44,73 10.194,74 0.269,75 1.046,76 0.017,77 0.566,78 -0.018,79 3.992,80 2.222,81 0.058,82 0.315,83 5.578,84 3.992,85 3.992,88 48.044,90 2.003,91 1.427,92 1.038,93 0.758,94 -0.05,95 0.099,96 0.056,97 3.879,98 14.497,99 17.122,100 -0.009,101 0.144,102 -0.579,103 14.62,104 0.662,105 6,106 0.126,107 0.577,108 3.926,109 3.952,110 3.866,111 2,113 2,114 2,115 4.438,116 3.272,117 0.02,118 1.144,119 1.028,120 1.168,121 3,122 0.945,123 0.379,124 -0.085,125 -0.157,126 -0.134,128 3,129 2,130 3,131 2,132 99.962,133 10.983,134 6.438,135 6.545,136 4.017,137 4.438,138 0.113,139 3.272,143 1.255,144 3.806,145 0.016,146 -0.199,147 9.215,148 20,149 19,150 1,151 4.392,152 3.585,153 2.034,154 0.6,155 1.035,156 1,157 7.195,158 18.822,159 7.833,160 10.78,161 4.657,162 50.83,163 0.897,164 1.478,165 3.989,166 3.921,167 3.701,168 158.678,169 1.446,170 1.388,171 0.8,173 1.449,174 0.003,175 1.463,176 1.277,177 0.563,178 0.031,179 3.87,180 3.846,181 3.983,182 197.015,183 22.469,184 -0.08,185 4.319,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.319,195 95.34,196 120.64,197 18.137,198 18.755,199 23.642,200 6,201 0.684,202 -0.167,203 5.874,204 1.057,205 7.934,206 9.19,207 3.737,209 3.373,211 156.521,212 113.715,213 3.373,214 0.638,215 0.453,216 0.077,217 1.426,218 0.815,219 0.812,220 7.433,221 1,222 32.22,223 11.928,224 109.024,225 0.537,226 1.181,227 0.966,228 0.016,229 3,230 0.011,232 0.409,233 0.409,234 0.925,235 0.925,236 5.303,237 6.992,238 -0.094,239 1.928,240 -0.053,241 9.953,242 11.085,243 13.035,244 74.78,245 8.586,246 74.78,247 7.157,248 7.157,249 3.871,250 1.035,251 6.043,252 8.161,253 10.239,254 -0.127,255 0.796,256 3.036,257 0.942,258 3.036,259 67.828,260 1.036,261 13.411,262 14.393,263 15.467,264 16.485,265 18.354,266 291.594,268 7.021,269 14,272 13.978,273 52.524,274 0.784,275 17.865,276 164.545,277 164.545,278 5.378,279 4.802,280 5.32,281 4.543,282 7.362,283 7.083,284 8.668,285 10,286 9.442,287 11.351,288 12.716,289 5.378,291 1.178,292 38.6,294 1,295 1,296 38.211,297 132.326,298 15.372,299 11.964,300 0.84,301 6.686,302 14,303 1.187,304 3.837,305 2.037,306 0.023,307 6.8,308 2.328,309 9,310 0.811,311 2,312 2.222,313 0.065,314 0.3,315 488.019,316 9.098,317 1.139,318 18.912,319 20.659,320 12.312,321 22.415,322 24.178,323 25.949,324 27.726,325 0.149,326 17.09,327 13.148,328 2.08,329 4.929,330 15.021,331 16,332 9.572,333 7.836,334 7.024,335 3.125,336 4.748,337 7.235,338 3.589,339 6.389,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.542,357 130,358 7.429,359 0.736,360 0.631,361 4.277,362 17,364 6.011,365 3.615,366 4.565,367 7.963,368 2.463,369 1.288,370 4.908,371 0.957,372 6,373 4.78,374 1,375 275.429,376 8,377 1.7,378 4.03,379 16.237,380 107.623,381 8.624,382 0.621,383 3.89,384 3.983,385 3.608,386 3.512,387 5.169,388 3.478,389 4.307,390 4.423,391 3.933,392 3.85,393 5.589,394 3.791,395 4.527,396 4.693,397 3.95,398 3.953,399 5.773,400 3.858,401 4.544,402 4.742,403 6.951} {0 CHEMBL216834,1 3.844,2 2.465,3 3.373,4 2.465,5 3.373,6 3.378,7 5.437,8 7.188,9 7.188,11 0.693,12 0.215,13 1.34,14 1.772,15 2.375,16 1.163,18 1.995,19 8.565,20 12.576,21 15.321,22 18.069,23 19.513,24 20.821,25 0.059,26 -0.209,27 0.589,30 4,31 4,33 2.071,34 0.105,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.273,50 0.511,51 2.237,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.21,60 5,61 1.287,62 1.979,63 0.432,64 1.398,65 1.081,66 37.5,67 2.41,68 0.204,69 1.639,70 0.36,71 2,72 7.07,73 9.831,74 0.208,75 1.181,76 0.043,77 0.547,78 0.057,79 3.992,80 1.556,81 0.049,82 0.298,83 7.324,84 3.992,85 3.992,88 48.044,90 1.949,91 1.536,92 0.94,93 0.933,94 -0.055,95 0.124,96 0.073,97 3.542,98 14.15,99 16.812,100 -0.096,101 0.168,102 -0.328,103 21.311,104 0.851,105 10,106 0.133,107 0.519,108 3.794,109 3.85,110 3.659,113 2,114 2,115 4.409,116 2.95,117 0.016,118 1.292,119 1.028,120 1.18,121 3,122 1.005,123 0.321,124 -0.161,125 -0.174,126 -0.147,130 3,132 99.962,133 10.863,134 6.409,135 5.9,136 4.003,137 4.409,138 0.113,139 2.95,143 1.339,144 3.864,145 -0.042,146 -0.165,147 10.956,148 13,149 11,150 7,151 3.807,152 3,153 2.028,154 1,155 0.766,156 7,157 6.446,158 34.029,159 5.372,160 8.825,161 4.167,162 59.666,163 0.872,164 1.435,165 3.973,166 3.898,167 3.705,168 158.678,169 1.398,170 1.333,171 0.95,173 1.403,174 0.063,175 1.275,176 1.21,177 0.714,178 0.043,179 3.686,180 3.639,181 3.863,182 267.642,183 28.776,184 0.07,185 4.318,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.318,195 95.34,196 120.64,197 29.332,198 28.059,199 29.776,200 4,201 0.618,202 -0.151,203 5.474,204 1.056,205 7.542,206 8.835,207 3.743,208 6,209 2.81,210 6,211 99.663,212 56.857,213 2.81,214 6.151,215 0.469,216 0.083,217 1.18,218 0.58,219 1.109,220 7.431,221 1,222 32.22,223 11.549,224 64.748,225 0.4,226 1.338,227 0.948,228 0.009,229 3,230 0.011,232 0.458,233 0.458,234 0.918,235 0.918,236 6.814,237 6.992,238 -0.186,239 1.79,240 -0.003,241 9.578,242 10.731,243 12.697,244 79.468,245 8.578,246 79.468,247 5.892,248 5.892,249 3.796,250 0.984,251 5.707,252 7.843,253 9.947,254 -0.076,255 0.792,256 2.567,257 0.9,258 2.567,259 91.37,260 1.06,261 13.164,262 14.16,263 15.248,264 16.282,265 18.201,266 184.753,268 6.392,269 20,272 13.65,273 33.571,274 0.76,275 21.27,276 116.524,277 116.524,278 3.678,279 4.437,280 4.942,281 4.205,282 7.069,283 6.711,284 8.349,285 9.664,286 9.047,287 11.003,288 12.361,289 3.678,290 1,291 1.078,292 47.9,293 2,294 1,295 1,296 47.422,297 84.304,298 30.58,299 11.611,300 0.839,301 6.159,302 8,303 1.393,304 3.868,305 2.031,306 0.021,307 6.3,308 2.994,309 6,310 0.766,311 1,312 2.229,313 -0.043,314 0.314,315 510.624,316 9.366,317 1.228,318 18.655,319 20.419,320 12.049,321 22.192,322 23.973,323 25.761,324 27.555,325 0.111,326 22.783,327 13.36,328 2.026,329 4.347,330 14.706,331 15.699,332 13.373,333 10.188,334 10.836,335 3.224,336 4.658,337 10.307,338 3.584,339 7.839,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.723,357 125,358 10.769,359 0.819,360 0.587,361 5.952,362 23,364 5.57,365 3.452,366 4.599,367 7.907,368 2.407,369 1.333,370 4.904,371 1.078,372 6,373 3.856,374 0.83,375 346.056,376 5,377 1.656,378 4.224,379 17.843,380 99.876,381 7.531,382 0.462,383 3.943,384 4.059,385 3.538,386 3.491,387 5.095,388 3.433,389 4.441,390 4.611,391 3.831,392 3.838,393 5.538,394 3.734,395 4.712,396 4.953,397 3.812,398 3.93,399 5.752,400 3.788,401 4.673,402 4.917,403 7.051} {0 CHEMBL216850,1 4.069,2 2.666,3 3.675,4 2.666,5 3.675,6 3.661,7 5.503,8 7.422,9 7.422,11 0.693,12 0.283,13 1.499,14 1.928,15 2.653,16 1.18,18 2.244,19 7.066,20 12.749,21 15.403,22 18.053,23 19.488,24 20.704,25 -0.004,26 -0.171,27 0.68,30 4,31 4,33 1.497,34 0.065,40 2.856,41 3.326,42 5.484,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 10.898,49 0.203,50 0.541,51 3.594,59 0.178,60 7,61 1.188,62 2.02,63 0.363,64 1.452,65 0.955,66 44.7,67 1.204,68 0.143,69 1.546,70 0.318,71 2,72 7.385,73 10.084,74 0.259,75 1.065,76 -0.027,77 0.564,78 -0.005,79 3.845,80 1.778,81 0.046,82 0.309,83 6.393,84 3.845,85 3.845,88 48.044,90 2.004,91 1.443,92 1.043,93 0.895,94 -0.159,95 0.104,96 0.059,97 3.787,98 14.342,99 16.899,100 -0.078,101 0.15,102 -0.577,103 16.587,104 0.697,105 7,106 0.129,107 0.567,108 3.922,109 3.951,110 3.86,111 2,113 2,114 2,115 4.438,116 3.272,117 0.02,118 1.157,119 1.022,120 1.343,121 3,122 0.917,123 0.378,124 -0.093,125 -0.152,126 -0.129,128 3,129 2,130 3,131 2,132 99.962,133 10.996,134 6.438,135 6.545,136 4.012,137 4.438,138 0.109,139 3.272,143 0.911,144 3.806,145 -0.107,146 -0.003,147 9.927,148 20,149 19,150 2,151 4.392,152 3.585,153 2.042,154 0.6,155 1.012,156 2,157 7.122,158 21.357,159 7.928,160 10.802,161 4.719,162 53.365,163 0.898,164 1.469,165 3.983,166 3.914,167 3.773,168 158.678,169 1.428,170 1.372,171 0.8,173 1.432,174 -0.031,175 1.221,176 1.255,177 0.569,178 0.034,179 3.866,180 3.882,181 3.996,182 220.557,183 26.638,184 -0.131,185 4.207,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.207,195 95.34,196 120.64,197 20.505,198 18.421,199 27.086,200 7,201 0.673,202 -0.064,203 5.822,204 1.238,205 7.824,206 9.088,207 3.808,208 1,209 3.432,210 1,211 156.521,212 113.715,213 3.432,214 1.28,215 0.454,216 0.074,217 1.393,218 0.786,219 0.864,220 7.433,221 1,222 32.22,223 11.833,224 109.024,225 0.553,226 1.148,227 1,228 0.012,229 2,230 0.014,232 0.426,233 0.426,234 0.923,235 0.923,236 5.69,237 6.845,238 -0.163,239 1.929,240 -0.043,241 9.776,242 10.905,243 12.768,244 78.607,245 8.627,246 78.607,247 7.092,248 7.092,249 3.861,250 1.038,251 5.994,252 8.06,253 10.08,254 -0.026,255 0.789,256 3.037,257 0.94,258 3.037,259 67.828,260 0.943,261 13.172,262 14.099,263 15.148,264 16.116,265 18.381,266 309.719,268 6.887,269 14,272 13.644,273 52.524,274 0.793,275 19.528,276 167.08,277 167.08,278 5.62,279 4.777,280 5.275,281 4.543,282 7.372,283 7.075,284 8.668,285 9.989,286 9.396,287 11.326,288 12.676,289 5.62,291 1.214,292 40.4,294 1,295 1,296 40.384,297 134.86,298 17.907,299 11.712,300 0.844,301 6.541,302 14,303 1.196,304 3.91,305 2.039,306 0.019,307 6.4,308 2.515,309 9,310 0.8,311 2,312 2.316,313 -0.01,314 0.304,315 514.095,316 9.555,317 1.163,318 18.633,319 20.322,320 12.089,321 22.016,322 23.714,323 25.416,324 27.121,325 0.139,326 19.782,327 13.821,328 2.191,329 4.935,330 14.66,331 15.577,332 10.754,333 9.094,334 8.203,335 3.33,336 4.745,337 8.307,338 3.657,339 7.048,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.945,357 140,358 8.461,359 0.749,360 0.618,361 4.866,362 19,364 5.876,365 3.775,366 4.777,367 7.929,368 2.429,369 1.252,370 4.871,371 1.028,372 6,373 4.873,374 1,375 298.972,376 9,377 1.672,378 4.064,379 16.519,380 112.172,381 8.372,382 0.6,383 3.948,384 4.044,385 3.639,386 3.564,387 5.198,388 3.524,389 4.381,390 4.507,391 3.959,392 3.905,393 5.622,394 3.837,395 4.607,396 4.781,397 3.96,398 4.011,399 5.807,400 3.903,401 4.643,402 4.858,403 7.137} {0 CHEMBL216875,1 3.894,2 2.515,3 3.443,4 2.515,5 3.443,6 3.503,7 5.346,8 6.985,9 6.985,11 0.693,12 0.228,13 1.337,14 1.789,15 2.466,16 1.258,18 2.045,19 7.858,20 12.316,21 14.971,22 17.628,23 19.066,24 20.288,25 -0.013,26 -0.223,27 0.589,30 4,31 2,33 2.071,34 0.092,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.258,50 0.516,51 2.194,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.206,60 3,61 1.281,62 1.929,63 0.449,64 1.404,65 1.059,66 37.8,67 1.903,68 0.196,69 1.613,70 0.353,71 4,72 6.99,73 9.661,74 0.217,75 1.166,76 -0.003,77 0.551,78 -0.041,79 3.828,80 1.333,81 0.043,82 0.298,83 7.121,84 3.828,85 3.828,88 48.044,90 1.918,91 1.453,92 1.04,93 1.069,94 -0.045,95 0.124,96 0.074,97 3.554,98 13.905,99 16.468,100 -0.166,101 0.166,102 -0.378,103 19.624,104 0.813,105 9,106 0.137,107 0.534,108 3.825,109 3.861,110 3.715,113 2,114 2,115 4.409,116 2.95,117 0.017,118 1.283,119 1.025,120 1.409,121 3,122 1.039,123 0.353,124 -0.156,125 -0.173,126 -0.143,130 3,132 99.962,133 10.897,134 6.409,135 5.9,136 3.99,137 4.409,138 0.118,139 2.95,143 1.186,144 3.864,145 -0.188,146 -0.116,147 10.162,148 13,149 11,150 6,151 3.807,152 3,153 1.946,154 1,155 0.791,156 6,157 6.217,158 31.495,159 5.468,160 8.709,161 4.072,162 57.132,163 0.908,164 1.434,165 3.954,166 3.874,167 3.727,168 158.678,169 1.401,170 1.334,171 0.98,173 1.405,174 0.018,175 1.313,176 1.236,177 0.506,178 0.044,179 3.725,180 3.639,181 3.897,182 244.099,183 28.46,184 -0.008,185 4.185,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.185,195 95.34,196 120.64,197 26.661,198 23.722,199 27.607,200 4,201 0.625,202 -0.209,203 5.396,204 1.105,205 7.358,206 8.641,207 3.777,208 5,209 2.811,210 5,211 99.663,212 56.857,213 2.811,214 4.123,215 0.467,216 0.087,217 1.208,218 0.604,219 0.963,220 7.431,221 1,222 32.22,223 11.395,224 64.748,225 0.417,226 1.062,227 0.995,228 0.013,229 2,230 0.011,232 0.444,233 0.444,234 0.919,235 0.919,236 6.201,237 6.828,238 0.11,239 1.771,240 -0.004,241 9.268,242 10.402,243 12.207,244 75.898,245 8.496,246 75.898,247 5.994,248 5.994,249 3.831,250 1.004,251 5.638,252 7.689,253 9.698,254 -0.059,255 0.797,256 2.625,257 0.9,258 2.625,259 91.37,260 1.013,261 12.785,262 13.7,263 14.75,264 15.711,265 18.164,266 179.771,267 2,268 5.951,269 17,272 13.039,273 33.571,274 0.807,275 19.522,276 113.989,277 113.989,278 3.242,279 4.376,280 4.828,281 4.205,282 7.049,283 6.684,284 8.325,285 9.629,286 8.97,287 10.952,288 12.29,289 3.242,290 1,291 1.19,292 46.7,293 2,294 1,295 1,296 48.742,297 81.77,298 28.045,299 11.158,300 0.871,301 5.564,302 8,303 1.297,304 3.753,305 2.039,306 0.016,307 6.7,308 2.682,309 5,310 0.773,311 1,312 2.066,313 -0.13,314 0.315,315 484.547,316 8.823,317 1.23,318 18.247,319 19.929,320 11.698,321 21.618,322 23.312,323 25.011,324 26.713,325 0.119,326 21.553,327 12.208,328 2.142,329 4.734,330 14.041,331 14.918,332 11.954,333 9.088,334 8.754,335 3.047,336 4.74,337 9.383,338 3.578,339 7.257,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.388,357 108,358 9.803,359 0.804,360 0.597,361 5.409,362 21,364 5.184,365 3.608,366 4.345,367 7.944,368 2.444,369 0.922,370 4.851,371 1.014,372 5,373 3.68,374 0.83,375 322.514,376 6,377 1.687,378 3.347,379 11.199,380 95.223,381 7.722,382 0.48,383 3.886,384 3.998,385 3.503,386 3.436,387 5.062,388 3.383,389 4.372,390 4.536,391 3.801,392 3.779,393 5.5,394 3.682,395 4.628,396 4.854,397 3.762,398 3.868,399 5.708,400 3.731,401 4.6,402 4.835,403 7.337} {0 CHEMBL217192,1 3.969,2 2.612,3 3.502,4 2.612,5 3.502,6 3.524,7 5.612,8 7.697,9 7.697,11 0.693,12 0.228,13 1.323,14 1.757,15 2.394,16 1.168,18 2.037,19 8.681,20 12.515,21 15.206,22 17.901,23 19.331,24 20.598,25 0.034,26 -0.132,27 1.652,30 3,31 3,33 2.071,34 0.052,41 3.448,42 5.238,43 7.271,44 9.385,45 11.528,46 13.683,47 15.842,48 15.022,49 0.258,50 0.811,51 2.147,52 1.988,53 3.624,54 5.126,55 6.587,56 8.038,57 9.486,58 10.935,59 0.198,60 4,61 1.192,62 1.947,63 0.556,64 1.406,65 1.037,66 36.7,67 2.146,68 0.2,69 1.62,70 0.346,71 2,72 7.116,73 9.824,74 0.243,75 1.081,76 -0.013,77 0.55,78 0.051,79 3.907,80 2,81 0.059,82 0.314,83 6.789,84 3.907,85 3.907,86 1,87 1,88 48.044,90 1.923,91 1.449,92 0.945,93 1.004,94 -0.072,95 0.114,96 0.067,97 3.67,98 14.078,99 16.687,100 -0.05,101 0.049,102 -0.37,103 22.051,104 0.861,105 10,106 0.13,107 0.616,108 3.795,109 3.836,110 3.681,113 2,114 2,115 4.41,116 2.95,117 0.017,118 1.207,119 1.032,120 1.31,121 3,122 1.012,123 0.365,124 -0.083,125 -0.082,126 -0.065,130 3,132 99.962,133 10.924,134 6.41,135 5.9,136 3.999,137 4.41,138 0.109,139 2.95,143 1.093,144 3.864,145 -0.163,146 -0.05,147 11.013,148 13,149 11,150 7,151 3.807,152 3,153 1.984,154 1,155 0.85,156 5,157 6.435,158 28.96,159 5.924,160 8.795,161 4.516,162 54.597,163 0.907,164 1.47,165 3.971,166 3.888,167 3.742,168 169.678,169 1.398,170 1.319,171 0.95,172 1,173 1.404,174 0.015,175 1.009,176 1.335,177 0.521,178 0.038,179 3.7,180 3.639,181 3.926,182 267.642,183 32.367,184 0.019,185 4.323,186 3,187 1,188 1,189 32.22,190 48.044,191 117.104,192 169.678,193 169.678,194 4.323,195 104.57,196 129.87,197 27.945,198 29.903,199 31.183,200 4,201 0.62,202 -0.096,203 5.68,204 1.121,205 7.779,206 9.034,207 3.789,208 4,209 2.81,210 5,211 99.663,212 67.741,213 2.81,214 3.521,215 0.468,216 0.121,217 1.173,218 0.558,219 0.985,220 7.431,221 1,222 32.22,223 11.524,224 75.631,225 0.451,226 0.95,227 1.017,228 0.008,229 5,230 0.017,231 1.603,232 0.464,233 0.464,234 0.917,235 0.917,236 6.71,237 6.907,238 -0.135,239 1.762,240 -0.006,241 9.852,242 10.991,243 13.017,244 83.265,245 8.568,246 83.265,247 5.92,248 5.92,249 3.828,250 1.038,251 5.943,252 8.132,253 10.293,254 -0.055,255 0.83,256 2.719,257 0.889,258 2.719,259 91.37,260 1.053,261 13.582,262 14.63,263 15.74,264 16.817,265 18.358,266 194.577,267 2,268 6.206,269 28,270 1,271 10.883,272 14.013,273 33.571,274 0.831,275 22.395,276 122.338,277 122.338,278 3.477,279 4.472,280 4.97,281 4.29,282 7.135,283 6.745,284 8.427,285 9.751,286 9.059,287 11.097,288 12.461,289 3.477,290 1,291 1.179,292 46.9,293 2,294 1,295 1,296 49.231,297 90.118,298 25.511,299 11.927,300 0.873,301 6.045,302 12,303 1.341,304 3.757,305 2.032,306 0.022,307 6.1,308 2.821,309 8,310 0.791,311 1,312 2.223,313 -0.094,314 0.306,315 527.438,316 9.337,317 1.201,318 19.099,319 20.912,320 12.456,321 22.736,322 24.568,323 26.408,324 28.253,325 0.073,326 25.084,327 12.462,328 1.923,329 4.766,330 15.083,331 16.111,332 12.481,333 10.937,334 12.509,335 3.327,336 4.728,337 9.798,338 3.592,339 7.711,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.716,357 130,358 10.736,359 0.802,360 0.605,361 5.844,362 23,363 0.589,364 5.518,365 3.732,366 4.656,367 7.962,368 2.462,369 1.489,370 4.903,371 1.069,372 7,373 4.024,374 0.83,375 357.056,376 5,377 1.699,378 3.21,379 10.301,380 101.388,381 7.704,382 0.444,383 3.975,384 4.083,385 3.585,386 3.488,387 5.156,388 3.447,389 4.475,390 4.636,391 3.886,392 3.826,393 5.599,394 3.75,395 4.698,396 4.906,397 3.924,398 3.944,399 5.814,400 3.839,401 4.747,402 4.965,403 7.102} {0 CHEMBL217449,1 4.054,2 2.678,3 3.619,4 2.678,5 3.619,6 3.573,7 5.768,8 7.917,9 7.917,11 0.693,12 0.207,13 1.309,14 1.781,15 2.413,16 1.177,18 2.019,19 6.385,20 13.06,21 15.863,22 18.674,23 20.119,24 21.493,25 -0.014,26 -0.264,27 0.68,30 4,31 5,33 2.071,34 0.101,41 3.318,42 5.187,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 12.58,49 0.279,50 0.503,51 2.086,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.2,60 4,61 1.24,62 1.947,63 0.449,64 1.45,65 1.052,66 38.8,67 1.987,68 0.176,69 1.636,70 0.351,71 2,72 7.465,73 10.265,74 0.199,75 1.137,76 0.025,77 0.566,78 -0.054,79 4.16,80 2.111,81 0.06,82 0.314,83 5.124,84 4.16,85 4.16,88 48.044,90 1.922,91 1.52,92 1.049,93 0.891,94 -0.083,95 0.114,96 0.066,97 4.077,98 14.587,99 17.335,100 -0.076,101 0.165,102 -0.353,103 21.496,104 0.896,105 9,106 0.117,107 0.517,108 3.795,109 3.836,110 3.691,113 2,114 2,115 4.411,116 2.95,117 0.021,118 1.238,119 1.005,120 1.157,121 3,122 0.974,123 0.402,124 -0.122,125 -0.143,126 -0.114,130 3,132 99.962,133 10.944,134 6.411,135 5.9,136 4.104,137 4.411,138 0.105,139 2.95,140 3.932,141 5.938,142 7.93,143 1.509,144 4.003,145 -0.03,146 -0.26,147 8.739,148 13,149 11,150 8,151 3.807,152 3,153 1.984,154 1,155 0.782,156 7,157 6.458,158 34.029,159 5.382,160 8.845,161 4.194,162 59.666,163 0.888,164 1.53,165 4.073,166 4.005,167 3.751,168 158.678,169 1.435,170 1.375,171 0.98,173 1.439,174 0.08,175 1.393,176 1.398,177 0.628,178 0.038,179 3.705,180 3.639,181 4.028,182 267.642,183 33.043,184 0.085,185 4.805,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.805,195 95.34,196 120.64,197 28.959,198 32.78,199 30.521,200 4,201 0.626,202 -0.188,203 6.641,204 1.13,205 9.195,206 10.532,207 3.799,208 6,209 2.966,210 6,211 99.663,212 56.857,213 2.966,214 5.752,215 0.451,216 0.08,217 1.173,218 0.558,219 0.985,220 7.431,221 1,222 32.22,223 11.896,224 64.748,225 0.535,226 1.255,227 0.936,228 0.009,229 4,230 0.016,232 0.571,233 0.571,234 0.898,235 0.898,236 7.255,237 7.16,238 -0.113,239 1.762,240 0.02,241 11.765,242 13.073,243 15.656,244 80.858,245 8.836,246 80.858,247 6.175,248 6.175,249 3.882,250 0.99,251 6.723,252 9.271,253 11.836,254 -0.109,255 0.777,256 2.81,257 0.91,258 2.81,259 91.37,260 1.086,261 15.726,262 17.022,263 18.327,264 19.629,265 18.476,266 190.91,267 2,268 6.235,269 18,272 16.951,273 33.571,274 0.777,275 23.303,276 116.524,277 116.524,278 4.622,279 4.559,280 5.069,281 4.575,282 7.327,283 6.885,284 8.691,285 10.098,286 9.304,287 11.536,288 13,289 4.622,290 1,291 1.105,292 46.9,293 2,294 1,295 1,296 42.988,297 84.304,298 30.58,299 14.353,300 0.851,301 6.157,302 8,303 1.341,304 3.748,305 2.009,306 0.021,307 6.1,308 3.057,309 8,310 0.752,311 1,312 2.554,313 -0.069,314 0.288,315 510.624,316 9.823,317 1.074,318 20.886,319 22.944,320 14.422,321 25.01,322 27.08,323 29.155,324 31.231,325 0.129,326 24.592,327 12.423,328 1.885,329 4.86,330 18.253,331 19.554,332 13.591,333 10.355,334 12.007,335 3.808,336 4.722,337 10.609,338 3.629,339 8.161,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 7.598,357 130,358 10.824,359 0.797,360 0.589,361 6.091,362 23,363 0.589,364 5.668,365 3.69,366 5.346,367 7.862,368 2.362,369 1.187,370 4.878,371 1.125,372 6,373 4.707,374 0.83,375 346.056,376 5,377 1.65,378 3.854,379 14.856,380 102.497,381 7.623,382 0.429,383 3.981,384 4.093,385 3.594,386 3.55,387 5.113,388 3.496,389 4.476,390 4.641,391 3.894,392 3.901,393 5.552,394 3.803,395 4.735,396 4.956,397 3.939,398 4.025,399 5.785,400 3.905,401 4.759,402 4.977,403 7.328} {0 CHEMBL217494,1 3.815,2 2.465,3 3.206,4 2.465,5 3.206,6 3.408,7 5.437,8 7.188,9 7.188,11 0.693,12 0.225,13 1.279,14 1.798,15 2.374,16 1.112,18 2.053,19 6.494,20 12.248,21 14.913,22 17.585,23 18.996,24 20.263,25 0.055,26 -0.268,27 1.055,30 4,31 4,33 2.071,34 0.061,40 1.477,41 3.639,42 5.873,43 8.357,44 10.892,45 13.44,46 15.995,47 18.553,48 15.989,49 0.26,50 0.527,51 1.778,52 2.424,53 5.139,54 7.897,55 10.657,56 13.394,57 16.106,58 18.797,59 0.197,60 4,61 1.276,62 1.918,63 0.695,64 1.431,65 1.03,66 38.5,67 2.014,68 0.175,69 4.306,70 0.343,71 2,72 6.916,73 9.588,74 0.237,75 1.147,76 0.054,77 0.553,78 0.038,79 3.849,80 1.556,81 0.054,82 0.305,83 5.507,84 3.849,85 3.849,88 49.269,90 1.897,91 1.442,92 0.951,93 1.023,94 -0.129,95 0.115,96 0.067,97 3.669,98 13.783,99 16.37,100 -0.15,101 0.156,102 0.642,103 16.279,104 0.797,105 7,106 0.13,107 0.556,108 3.751,109 3.799,110 3.614,111 1,113 3,114 3,115 4.502,116 3.655,117 0.018,118 1.269,119 1.027,120 1.185,121 3,122 1.114,123 0.364,124 -0.154,125 -0.182,126 -0.152,128 4,129 1,130 3,131 2,132 75.289,133 22.575,134 6.502,135 7.134,136 3.991,137 4.502,138 0.159,139 3.655,143 1.305,144 3.864,145 -0.061,146 -0.146,147 8.612,148 10,149 11,150 4,151 3.459,152 3,153 1.945,154 1,155 0.777,156 4,157 5.837,158 57.772,159 4.958,160 8.155,161 4.061,162 56.768,163 0.909,164 1.454,165 3.962,166 3.889,167 3.675,168 142.365,169 1.414,170 1.362,171 0.93,173 1.414,174 0.033,175 1.4,176 1.293,177 0.481,178 0.038,179 3.646,180 3.639,181 4.712,182 197.015,183 21.303,184 0.03,185 4.325,186 3,187 1,188 1,189 32.22,190 49.269,191 62.456,192 142.365,193 142.365,194 4.325,195 95.08,196 120.38,197 23.9,198 21.013,199 22.727,200 2,201 0.643,202 -0.223,203 5.568,204 1.054,205 7.643,206 8.892,207 3.715,208 3,209 2.811,210 3,211 99.663,212 56.857,213 2.811,214 2.477,215 0.465,216 0.095,217 1.159,218 0.545,219 0.842,220 7.433,221 1,222 32.22,223 11.26,224 60.669,225 0.4,226 0.779,227 1.027,228 0.012,229 3,230 0.011,232 0.41,233 0.41,234 0.922,235 0.922,236 5.728,237 6.849,238 0.191,239 1.725,240 -0.018,241 9.686,242 10.816,243 12.803,244 68.531,246 68.531,247 5.892,248 5.892,249 3.801,250 1.014,251 5.707,252 7.843,253 9.947,254 -0.112,255 0.705,256 2.601,257 0.925,258 2.601,259 73.832,260 1.066,261 13.159,262 14.16,263 15.246,264 16.282,265 8.384,266 154.57,267 1,268 5.943,269 17,272 13.775,273 12.233,274 0.853,275 17.544,276 113.625,277 113.625,278 3.238,279 4.301,280 4.768,281 4.135,282 7.034,283 6.564,284 8.328,285 9.652,286 8.834,287 10.998,288 12.362,289 3.238,290 0.5,291 1.048,292 43.6,293 2,294 1,295 1,296 40.89,297 81.405,298 40.987,299 11.727,300 0.865,301 5.776,302 8,303 1.296,304 3.574,305 2.026,306 0.023,307 7.7,308 2.261,309 4,310 0.627,311 4,312 1.876,313 -0.08,314 0.31,315 420.785,316 7.899,317 0.912,318 18.651,319 20.416,320 12.049,321 22.19,322 23.972,323 25.761,324 27.554,325 0.126,326 15.11,327 10.909,328 1.653,329 4.347,330 14.829,331 15.834,332 9.852,333 6.969,334 7.06,335 2.75,336 4.592,337 7.617,338 3.509,339 6.178,348 2,349 4,351 1,353 2,354 7.429,355 6.493,356 5.726,357 92,358 7.709,359 0.759,360 0.622,361 4.319,362 17,363 0.624,364 5.321,365 3.32,366 3.911,367 8.053,368 2.553,369 1.297,370 4.837,371 0.896,372 6,373 3.679,374 1,375 257.891,376 5,377 1.757,378 1.726,379 2.978,380 86.901,381 8.19,382 0.261,383 3.756,384 3.866,385 3.43,386 3.318,387 4.97,388 3.274,389 4.232,390 4.382,391 3.741,392 3.659,393 5.422,394 3.577,395 4.484,396 4.693,397 3.725,398 3.747,399 5.667,400 3.629,401 4.408,402 4.622,403 8} {0 CHEMBL217539,1 4.189,2 2.806,3 3.825,4 2.806,5 3.825,6 3.761,7 5.783,8 8.315,9 8.315,11 0.693,12 0.284,13 1.526,14 1.928,15 2.683,16 1.186,18 2.26,19 7.066,20 12.886,21 15.583,22 18.273,23 19.703,24 20.96,25 0.011,26 -0.091,27 0.68,30 4,31 4,33 1.497,34 0.061,40 2.887,41 3.326,42 5.484,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 10.898,49 0.203,50 0.541,51 3.792,59 0.177,60 7,61 1.188,62 2.02,63 0.363,64 1.451,65 0.956,66 44.7,67 1.204,68 0.143,69 1.566,70 0.319,71 2,72 7.426,73 10.175,74 0.259,75 1.065,76 -0.022,77 0.562,78 -0.028,79 3.865,80 2,81 0.051,82 0.313,83 6.107,84 3.865,85 3.865,88 48.044,90 2.005,91 1.401,92 1.054,93 0.857,94 -0.138,95 0.102,96 0.06,97 3.802,98 14.466,99 17.07,100 -0.076,101 0.15,102 -0.593,103 16.587,104 0.714,105 7,106 0.128,107 0.571,108 3.924,109 3.952,110 3.861,111 2,113 2,114 2,115 4.44,116 3.272,117 0.019,118 1.157,119 1.022,120 1.451,121 3,122 0.917,123 0.367,124 -0.093,125 -0.152,126 -0.129,128 3,129 2,130 3,131 2,132 99.962,133 11.2,134 6.44,135 6.545,136 4.014,137 4.44,138 0.109,139 3.272,143 0.989,144 3.806,145 -0.136,146 0.037,147 9.927,148 20,149 19,150 2,151 4.392,152 3.585,153 2.042,154 0.6,155 1.03,156 2,157 7.15,158 21.357,159 7.944,160 11,161 4.719,162 53.365,163 0.896,164 1.475,165 3.985,166 3.918,167 3.771,168 158.678,169 1.428,170 1.372,171 0.8,173 1.432,174 0.007,175 1.079,176 1.255,177 0.577,178 0.034,179 3.867,180 3.881,181 4.2,182 220.557,183 29.094,184 -0.085,185 4.241,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.241,195 95.34,196 120.64,197 20.601,198 22.271,199 25.81,200 8,201 0.673,202 -0.008,203 5.879,204 1.167,205 7.957,206 9.222,207 3.807,208 1,209 3.432,210 1,211 156.521,212 113.715,213 3.432,214 1.176,215 0.455,216 0.074,217 1.393,218 0.786,219 0.858,220 7.433,221 1,222 32.22,223 11.909,224 109.024,225 0.537,226 1.183,227 0.963,228 0.01,229 2,230 0.013,232 0.314,233 0.255,234 0.943,235 0.954,236 5.691,237 6.865,238 -0.244,239 1.929,240 -0.009,241 9.992,242 11.129,243 13.088,244 78.607,245 8.638,246 78.607,247 7.097,248 7.097,249 3.863,250 1.005,251 6.043,252 8.169,253 10.25,254 0.021,255 0.789,256 2.951,257 0.94,258 2.951,259 67.828,260 0.929,261 13.413,262 14.385,263 15.45,264 16.455,265 18.549,266 293.996,267 2,268 6.883,269 14,272 14.035,273 52.524,274 0.787,275 19.998,276 167.08,277 167.08,278 5.167,279 4.79,280 5.298,281 4.543,282 7.374,283 7.082,284 8.676,285 10.004,286 9.43,287 11.352,288 12.715,289 5.167,291 1.291,292 40.4,294 1,295 1,296 51.595,297 134.86,298 17.907,299 12.014,300 0.843,301 6.521,302 14,303 1.204,304 3.74,305 2.04,306 0.021,307 6.4,308 2.522,309 9,310 0.799,311 2,312 2.403,313 -0.031,314 0.301,315 514.095,316 9.561,317 1.193,318 18.922,319 20.669,320 12.318,321 22.424,322 24.185,323 25.952,324 27.724,325 0.139,326 22.375,327 12.321,328 1.796,329 4.902,330 15.08,331 16.06,332 10.76,333 8.646,334 9.571,335 3.48,336 4.744,337 8.307,338 3.653,339 7.048,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.902,357 120,358 8.461,359 0.749,360 0.618,361 4.866,362 19,364 5.874,365 3.96,366 4.806,367 7.929,368 2.429,369 1.173,370 4.871,371 1.028,372 6,373 4.701,374 1,375 298.972,376 11,377 1.672,378 4.064,379 16.519,380 112.172,381 8.372,382 0.6,383 3.948,384 4.044,385 3.639,386 3.564,387 5.199,388 3.524,389 4.381,390 4.507,391 3.959,392 3.905,393 5.62,394 3.837,395 4.607,396 4.782,397 3.976,398 4.018,399 5.802,400 3.914,401 4.645,402 4.849,403 5.975} {0 CHEMBL217791,1 3.961,2 2.602,3 3.496,4 2.602,5 3.496,6 3.521,7 5.604,8 7.651,9 7.651,11 0.693,12 0.217,13 1.332,14 1.794,15 2.395,16 1.239,18 2.025,19 8.026,20 12.5,21 15.189,22 17.881,23 19.312,24 20.576,25 -0.014,26 -0.241,27 0.68,30 4,31 4,33 2.071,34 0.099,41 3.318,42 5.187,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 12.58,49 0.267,50 0.507,51 2.184,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.207,60 4,61 1.243,62 1.947,63 0.484,64 1.425,65 1.07,66 37.5,67 2.095,68 0.184,69 1.626,70 0.357,71 3,72 7.107,73 9.811,74 0.249,75 1.13,77 0.557,78 -0.043,79 3.902,80 2,81 0.061,82 0.311,83 6.558,84 3.902,85 3.902,88 48.044,90 1.923,91 1.494,92 1.042,93 0.954,94 -0.078,95 0.123,96 0.071,97 3.718,98 14.064,99 16.67,100 -0.113,101 0.172,102 -0.358,103 21.34,104 0.879,105 9,106 0.13,107 0.527,108 3.795,109 3.836,110 3.683,113 2,114 2,115 4.409,116 2.95,117 0.02,118 1.25,119 0.998,120 1.246,121 3,122 1.005,123 0.379,124 -0.119,125 -0.13,126 -0.094,130 3,132 99.962,133 10.908,134 6.409,135 5.9,136 4.012,137 4.409,138 0.113,139 2.95,143 1.416,144 3.864,145 -0.097,146 -0.208,147 10.266,148 13,149 11,150 7,151 3.807,152 3,153 1.984,154 1,155 0.798,156 5,157 6.423,158 37.786,159 5.414,160 8.768,161 4.116,162 54.597,163 0.905,164 1.473,165 3.979,166 3.903,167 3.742,168 158.678,169 1.42,170 1.356,171 0.98,173 1.424,174 0.043,175 1.338,176 1.359,177 0.531,178 0.042,179 3.7,180 3.639,181 3.908,182 267.642,183 32.209,184 0.032,185 4.308,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.308,195 95.34,196 120.64,197 28.632,198 30.478,199 30.29,200 4,201 0.618,202 -0.179,203 5.732,204 1.129,205 7.851,206 9.101,207 3.79,208 4,209 2.81,210 4,211 99.663,212 65.683,213 2.81,214 3.647,215 0.465,216 0.125,217 1.18,218 0.58,219 0.985,220 7.431,221 1,222 32.22,223 11.513,224 64.748,225 0.489,226 0.969,227 0.976,228 0.009,229 3,230 0.016,231 2.053,232 0.474,233 0.474,234 0.915,235 0.915,236 6.682,237 6.902,238 -0.115,239 1.763,240 0.001,241 9.949,242 11.091,243 13.15,244 79.468,245 8.643,246 79.468,247 5.908,248 5.908,249 3.83,250 1.011,251 5.916,252 8.082,253 10.22,254 -0.082,255 0.792,256 2.702,257 0.893,258 2.702,259 91.37,260 1.06,261 13.48,262 14.514,263 15.614,264 16.679,265 18.307,266 185.72,267 2,268 6.191,269 25,270 1,271 8.825,272 14.168,273 33.571,274 0.826,275 21.974,276 120.28,277 120.28,278 3.456,279 4.449,280 4.927,281 4.29,282 7.117,283 6.733,284 8.409,285 9.732,286 9.049,287 11.077,288 12.439,289 3.456,290 1,291 1.129,292 47.9,293 2,294 1,295 1,296 43.681,297 88.061,298 25.511,299 12.053,300 0.87,301 5.938,302 8,303 1.342,304 3.757,305 2.051,306 0.021,307 6.3,308 2.932,309 7,310 0.781,311 1,312 2.258,313 -0.078,314 0.309,315 514.38,316 9.27,317 1.258,318 18.99,319 20.787,320 12.362,321 22.594,322 24.409,323 26.23,324 28.058,325 0.111,326 24.044,327 12.4,328 1.936,329 4.762,330 15.249,331 16.296,332 13.221,333 9.989,334 11.371,335 3.272,336 4.72,337 10.308,338 3.597,339 7.843,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.822,357 121,358 10.769,359 0.819,360 0.587,361 5.952,362 23,363 0.589,364 5.443,365 3.661,366 4.793,367 7.92,368 2.42,369 1.184,370 4.867,371 1.081,372 6,373 3.865,374 0.83,375 346.056,376 5,377 1.656,378 3.809,379 14.508,380 99.798,381 7.531,382 0.462,383 3.943,384 4.059,385 3.538,386 3.491,387 5.102,388 3.433,389 4.441,390 4.612,391 3.849,392 3.846,393 5.539,394 3.747,395 4.709,396 4.935,397 3.858,398 3.967,399 5.774,400 3.835,401 4.721,402 4.951,403 7.036} {0 CHEMBL217846,1 3.894,2 2.515,3 3.443,4 2.515,5 3.443,6 3.503,7 5.346,8 6.985,9 6.985,11 0.693,12 0.21,13 1.327,14 1.751,15 2.466,16 1.258,18 2.004,19 9.289,20 12.316,21 14.971,22 17.628,23 19.066,24 20.288,25 -0.003,26 -0.206,27 0.589,30 4,31 3,33 2.071,34 0.103,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.277,50 0.507,51 2.173,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.215,60 4,61 1.293,62 1.968,63 0.416,64 1.393,65 1.091,66 37.3,67 2.167,68 0.212,69 1.637,70 0.364,71 4,72 6.99,73 9.661,74 0.199,75 1.195,76 -0.002,77 0.547,78 -0.021,79 3.828,80 1.333,81 0.04,82 0.294,83 8.447,84 3.828,85 3.828,88 48.044,90 1.941,91 1.538,92 1.021,93 0.996,94 -0.007,95 0.131,96 0.079,97 3.48,98 13.905,99 16.468,100 -0.123,101 0.169,102 -0.337,103 22.953,104 0.884,105 11,106 0.139,107 0.517,108 3.828,109 3.865,110 3.718,113 2,114 2,115 4.409,116 2.95,117 0.016,118 1.3,119 1.033,120 1.313,121 3,122 0.974,123 0.325,124 -0.166,125 -0.176,126 -0.15,130 3,132 99.962,133 10.888,134 6.409,135 5.9,136 3.991,137 4.409,138 0.109,139 2.95,143 1.269,144 3.864,145 -0.131,146 -0.16,147 11.763,148 13,149 11,150 8,151 3.807,152 3,153 2.011,154 1,155 0.748,156 8,157 6.191,158 36.564,159 5.468,160 8.825,161 4.144,162 62.201,163 0.894,164 1.42,165 3.955,166 3.875,167 3.766,168 158.678,169 1.391,170 1.329,171 0.86,173 1.396,174 0.026,175 1.248,176 1.184,177 0.603,178 0.048,179 3.73,180 3.639,181 3.888,182 291.184,183 32.531,184 0.01,185 4.185,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.185,195 95.34,196 120.64,197 31.125,198 28.555,199 32.012,200 4,201 0.612,202 -0.165,203 5.396,204 1.077,205 7.358,206 8.666,207 3.82,208 7,209 2.81,210 7,211 99.663,212 56.857,213 2.81,214 6.566,215 0.469,216 0.08,217 1.154,218 0.558,219 1.087,220 7.431,221 1,222 32.22,223 11.397,224 64.748,225 0.417,226 1.29,227 0.984,228 0.011,229 2,230 0.012,232 0.471,233 0.471,234 0.917,235 0.917,236 7.201,237 6.828,238 -0.174,239 1.787,240 -0.001,241 9.268,242 10.417,243 12.217,244 82.977,245 8.612,246 82.977,247 5.992,248 5.992,249 3.831,250 0.995,251 5.638,252 7.689,253 9.698,254 -0.036,255 0.788,256 2.625,257 0.9,258 2.625,259 91.37,260 1.012,261 12.79,262 13.7,263 14.753,264 15.711,265 18.229,266 200.013,268 5.938,269 19,272 13.039,273 33.571,274 0.773,275 22.992,276 119.058,277 119.058,278 3.587,279 4.401,280 4.844,281 4.205,282 7.081,283 6.699,284 8.35,285 9.648,286 8.975,287 10.966,288 12.3,289 3.587,290 1,291 1.147,292 49,293 2,294 1,295 1,296 51.945,297 86.839,298 33.114,299 11.158,300 0.862,301 5.556,302 8,303 1.372,304 3.932,305 2.04,306 0.015,307 5.9,308 3.182,309 6,310 0.761,311 1,312 2.342,313 -0.093,314 0.318,315 536.7,316 9.823,317 1.263,318 18.251,319 19.932,320 11.698,321 21.62,322 23.314,323 25.012,324 26.714,325 0.105,326 26.857,327 13.846,328 2.308,329 4.734,330 14.047,331 14.918,332 14.386,333 11.042,334 11.412,335 3.401,336 4.74,337 11.217,338 3.626,339 8.418,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 7.095,357 134,358 11.717,359 0.834,360 0.578,361 6.49,362 25,364 5.195,365 3.674,366 4.845,367 7.872,368 2.372,369 1.071,370 4.851,371 1.142,372 5,373 3.817,374 0.83,375 369.598,376 6,377 1.627,378 4.259,379 18.138,380 104.425,381 7.364,382 0.444,383 3.997,384 4.116,385 3.571,386 3.543,387 5.127,388 3.481,389 4.506,390 4.681,391 3.86,392 3.894,393 5.573,394 3.784,395 4.779,396 5.021,397 3.824,398 3.99,399 5.786,400 3.837,401 4.754,402 5.005,403 7.208} {0 CHEMBL217858,1 4.224,2 2.847,3 3.846,4 2.847,5 3.846,6 3.84,7 6.139,8 9.041,9 9.041,11 0.693,12 0.291,13 1.535,14 1.966,15 2.825,16 1.11,18 2.263,19 6.47,20 13.033,21 15.776,22 18.513,23 19.949,24 21.249,25 0.017,26 -0.192,30 4,31 5,33 1.497,34 0.053,40 2.877,41 3.292,42 5.482,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 9.538,49 0.196,50 0.551,51 3.828,59 0.171,60 7,61 1.182,62 2.016,63 0.329,64 1.467,65 0.942,66 45.5,67 1.233,68 0.13,69 1.562,70 0.314,72 7.479,73 10.275,74 0.269,75 1.046,76 0.02,77 0.564,78 -0.048,79 3.993,80 2.444,81 0.064,82 0.32,83 5.328,84 3.993,85 3.993,88 48.044,90 2.003,91 1.385,92 1.05,93 0.725,94 -0.037,95 0.098,96 0.056,97 3.894,98 14.604,99 17.261,100 -0.011,101 0.144,102 -0.596,103 14.62,104 0.678,105 6,106 0.125,107 0.581,108 3.927,109 3.953,110 3.868,111 2,113 2,114 2,115 4.439,116 3.272,117 0.019,118 1.144,119 1.028,120 1.296,121 3,122 0.945,123 0.365,124 -0.085,125 -0.157,126 -0.134,128 3,129 2,130 3,131 2,132 99.962,133 11.185,134 6.439,135 6.545,136 4.018,137 4.439,138 0.113,139 3.272,143 1.305,144 3.806,145 -0.025,146 -0.138,147 9.215,148 20,149 19,150 1,151 4.392,152 3.585,153 2.034,154 0.6,155 1.054,156 1,157 7.236,158 18.822,159 7.849,160 10.979,161 4.657,162 50.83,163 0.895,164 1.484,165 3.991,166 3.925,167 3.698,168 158.678,169 1.446,170 1.388,171 0.8,173 1.449,174 0.044,175 1.289,176 1.277,177 0.571,178 0.032,179 3.871,180 3.842,181 4.185,182 197.015,183 24.873,184 -0.029,185 4.321,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.321,195 95.34,196 120.64,197 18.261,198 22.729,199 22.186,200 7,201 0.684,202 -0.096,203 5.928,204 0.999,205 8.054,206 9.311,207 3.735,209 3.372,211 156.521,212 113.715,213 3.372,214 0.555,215 0.454,216 0.077,217 1.426,218 0.815,219 0.755,220 7.433,221 1,222 32.22,223 11.998,224 109.024,225 0.52,226 1.218,227 0.926,228 0.012,229 3,230 0.009,232 0.29,233 0.227,234 0.947,235 0.958,236 5.304,237 6.993,238 -0.192,239 1.929,240 -0.015,241 10.136,242 11.275,243 13.289,244 74.78,245 8.596,246 74.78,247 7.182,248 7.182,249 3.874,250 0.999,251 6.089,252 8.26,253 10.386,254 -0.065,255 0.796,256 2.951,257 0.942,258 2.951,259 67.828,260 1.014,261 13.606,262 14.614,263 15.696,264 16.732,265 18.521,266 275.583,267 2,268 7.023,269 14,272 14.273,273 52.524,274 0.777,275 18.316,276 164.545,277 164.545,278 4.322,279 4.814,280 5.342,281 4.543,282 7.365,283 7.091,284 8.676,285 10.016,286 9.475,287 11.377,288 12.754,289 4.322,291 1.264,292 38.6,294 1,295 1,296 49.631,297 132.326,298 15.372,299 12.206,300 0.838,301 6.669,302 14,303 1.201,304 3.655,305 2.038,306 0.024,307 6.8,308 2.335,309 9,310 0.809,311 2,312 2.309,313 0.039,314 0.298,315 488.019,316 9.104,317 1.17,318 19.138,319 20.918,320 12.5,321 22.706,322 24.499,323 26.297,324 28.099,325 0.149,326 19.591,327 11.63,328 1.643,329 4.8,330 15.331,331 16.342,332 9.582,333 7.327,334 8.437,335 3.276,336 4.748,337 7.235,338 3.581,339 6.389,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.499,357 112,358 7.429,359 0.736,360 0.631,361 4.277,362 17,364 6.01,365 3.828,366 4.594,367 7.963,368 2.463,369 1.198,370 4.908,371 0.957,372 6,373 4.397,374 1,375 275.429,376 10,377 1.7,378 4.03,379 16.237,380 107.623,381 8.624,382 0.621,383 3.89,384 3.983,385 3.608,386 3.512,387 5.17,388 3.478,389 4.307,390 4.423,391 3.933,392 3.85,393 5.587,394 3.791,395 4.527,396 4.693,397 3.966,398 3.96,399 5.767,400 3.869,401 4.547,402 4.732,403 6.108} {0 CHEMBL218027,1 3.874,2 2.498,3 3.382,4 2.498,5 3.382,6 3.473,7 5.379,8 7.099,9 7.099,11 0.693,12 0.21,13 1.265,14 1.74,15 2.439,16 1.192,18 2.026,19 7.858,20 11.944,21 14.488,22 17.032,23 18.433,24 19.578,25 0.033,26 -0.17,27 1.057,30 4,31 4,33 2.071,34 0.071,40 1.532,41 3.677,42 5.877,43 8.357,44 10.892,45 13.441,46 15.996,47 18.554,48 17.616,49 0.276,50 0.511,51 1.724,52 2.424,53 5.139,54 7.898,55 10.658,56 13.395,57 16.107,58 18.798,59 0.209,60 4,61 1.287,62 1.947,63 0.705,64 1.402,65 1.063,66 37.8,67 2.094,68 0.196,69 4.371,70 0.354,71 2,72 6.827,73 9.397,74 0.217,75 1.179,76 -0.004,77 0.55,78 0.037,79 3.621,80 1.111,81 0.036,82 0.295,83 7.121,84 3.621,85 3.621,88 49.269,90 1.922,91 1.507,92 0.969,93 1.092,94 -0.093,95 0.125,96 0.075,97 3.524,98 13.493,99 15.947,100 -0.175,101 0.164,102 0.883,103 19.824,104 0.872,105 9,106 0.136,107 0.538,108 3.787,109 3.832,110 3.662,111 1,113 3,114 3,115 4.503,116 3.656,117 0.017,118 1.288,119 1.028,120 1.309,121 3,122 1.039,123 0.348,124 -0.165,125 -0.182,126 -0.155,128 4,129 1,130 3,131 2,132 75.289,133 22.642,134 6.503,135 7.135,136 3.987,137 4.503,138 0.146,139 3.656,143 1.11,144 3.864,145 -0.145,146 -0.056,147 10.162,148 10,149 11,150 6,151 3.459,152 3,153 1.984,154 1,155 0.731,156 6,157 5.954,158 62.841,159 5.045,160 8.244,161 4.11,162 61.837,163 0.908,164 1.439,165 3.954,166 3.877,167 3.735,168 142.365,169 1.389,170 1.341,171 0.98,173 1.389,174 -0.002,175 1.155,176 1.236,177 0.506,178 0.044,179 3.685,180 3.639,181 4.768,182 244.099,183 27.348,184 -0.026,185 4.201,186 3,187 1,188 1,189 32.22,190 49.269,191 62.456,192 142.365,193 142.365,194 4.201,195 95.08,196 120.38,197 28.179,198 23.428,199 28.059,200 4,201 0.625,202 -0.115,203 5.497,204 1.158,205 7.493,206 8.763,207 3.779,208 5,209 2.81,210 5,211 99.663,212 56.857,213 2.81,214 4.297,215 0.467,216 0.087,217 1.104,218 0.5,219 0.986,220 7.433,221 1,222 32.22,223 11.086,224 60.669,225 0.417,226 0.886,227 1.049,228 0.008,229 2,230 0.015,232 0.444,233 0.444,234 0.919,235 0.919,236 6.624,237 6.621,238 -0.146,239 1.758,240 -0.012,241 9.447,242 10.577,243 12.445,244 75.898,246 75.898,247 5.892,248 5.892,249 3.82,250 1.016,251 5.638,252 7.702,253 9.728,254 -0.004,255 0.694,256 2.616,257 0.922,258 2.616,259 97.374,260 0.98,261 12.842,262 13.772,263 14.83,264 15.805,265 8.398,266 177.339,267 2,268 5.788,269 18,272 13.33,273 12.233,274 0.839,275 20.938,276 118.694,277 118.694,278 3.449,279 4.273,280 4.706,281 4.135,282 7.063,283 6.559,284 8.34,285 9.645,286 8.756,287 10.969,288 12.307,289 3.449,290 1,291 1.084,292 46.7,293 4,294 1,295 1,296 44.786,297 86.475,298 46.056,299 11.389,300 0.871,301 5.593,302 8,303 1.342,304 3.765,305 2.033,306 0.018,307 6.7,308 2.699,309 5,310 0.616,311 4,312 2.122,313 -0.118,314 0.316,315 472.938,316 8.856,317 1.096,318 18.273,319 19.964,320 11.748,321 21.66,322 23.363,323 25.07,324 26.782,325 0.109,326 21.893,327 12.375,328 1.99,329 4.701,330 14.349,331 15.277,332 12.19,333 8.74,334 9.52,335 3.133,336 4.664,337 9.518,338 3.581,339 7.352,348 2,349 4,351 1,353 2,354 7.429,355 6.493,356 6.482,357 112,358 9.71,359 0.792,360 0.597,361 5.424,362 21,363 0.93,364 5.133,365 3.625,366 4.372,367 7.965,368 2.465,369 1.231,370 4.791,371 1.025,372 6,373 3.761,374 0.83,375 304.975,376 5,377 1.687,378 2.503,379 6.265,380 96.257,381 7.722,382 0.24,383 3.882,384 4,385 3.503,386 3.438,387 5.04,388 3.383,389 4.384,390 4.549,391 3.803,392 3.788,393 5.499,394 3.689,395 4.65,396 4.874,397 3.77,398 3.884,399 5.745,400 3.743,401 4.606,402 4.847,403 7.745} {0 CHEMBL218348,1 4.099,2 2.7,3 3.71,4 2.7,5 3.71,6 3.695,7 5.602,8 7.754,9 7.754,11 0.693,12 0.283,13 1.506,14 1.928,15 2.678,16 1.182,18 2.251,19 7.066,20 12.767,21 15.43,22 18.089,23 19.523,24 20.747,25 0.031,26 -0.15,27 0.68,30 4,31 4,33 1.497,34 0.066,40 2.864,41 3.326,42 5.484,43 7.816,44 10.179,45 12.549,46 14.919,47 17.29,48 10.898,49 0.203,50 0.541,51 3.645,59 0.178,60 7,61 1.188,62 2.02,63 0.363,64 1.453,65 0.955,66 44.7,67 1.204,68 0.143,69 1.554,70 0.318,71 2,72 7.385,73 10.093,74 0.259,75 1.065,76 0.006,77 0.563,78 0.038,79 3.845,80 1.556,81 0.04,82 0.308,83 6.393,84 3.845,85 3.845,88 48.044,90 2.004,91 1.424,92 1.001,93 0.895,94 -0.124,95 0.103,96 0.059,97 3.787,98 14.36,99 16.926,100 -0.091,101 0.15,102 -0.584,103 16.587,104 0.705,105 7,106 0.129,107 0.566,108 3.923,109 3.951,110 3.86,111 2,113 2,114 2,115 4.438,116 3.272,117 0.02,118 1.157,119 1.022,120 1.334,121 3,122 0.917,123 0.373,124 -0.093,125 -0.152,126 -0.129,128 3,129 2,130 3,131 2,132 99.962,133 11.083,134 6.438,135 6.545,136 4.012,137 4.438,138 0.109,139 3.272,143 1.066,144 3.806,145 -0.122,146 -0.025,147 9.927,148 20,149 19,150 2,151 4.392,152 3.585,153 2.042,154 0.6,155 1.02,156 2,157 7.135,158 21.357,159 7.928,160 10.853,161 4.719,162 53.365,163 0.92,164 1.468,165 3.983,166 3.915,167 3.773,168 158.678,169 1.428,170 1.372,171 0.8,173 1.432,174 -0.031,175 1.158,176 1.255,177 0.442,178 0.034,179 3.866,180 3.882,181 4.083,182 220.557,183 25.265,184 -0.131,185 4.208,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.208,195 95.34,196 120.64,197 20.505,198 22.249,199 27.182,200 7,201 0.673,202 -0.064,203 5.822,204 1.151,205 7.835,206 9.102,207 3.808,208 1,209 3.432,210 1,211 156.521,212 113.715,213 3.432,214 1.236,215 0.454,216 0.074,217 1.393,218 0.786,219 0.862,220 7.433,221 1,222 32.22,223 11.842,224 109.024,225 0.553,226 1.106,227 1,228 0.009,229 2,230 0.016,232 0.255,233 0.255,234 0.954,235 0.954,236 5.69,237 6.845,238 -0.27,239 1.929,240 -0.043,241 9.802,242 10.934,243 12.813,244 78.607,245 8.63,246 78.607,247 7.097,248 7.097,249 3.861,250 1.038,251 5.994,252 8.069,253 10.099,254 0.021,255 0.789,256 3,257 0.94,258 3,259 67.828,260 0.932,261 13.204,262 14.138,263 15.189,264 16.163,265 18.454,266 301.322,268 6.892,269 14,272 13.701,273 52.524,274 0.801,275 19.733,276 167.08,277 167.08,278 5.51,279 4.777,280 5.286,281 4.543,282 7.372,283 7.075,284 8.668,285 9.989,286 9.398,287 11.327,288 12.678,289 5.51,291 1.231,292 40.4,294 1,295 1,296 52.637,297 134.86,298 17.907,299 11.753,300 0.866,301 6.517,302 14,303 1.197,304 3.828,305 2.04,306 0.015,307 6.4,308 2.515,309 9,310 0.8,311 2,312 2.356,313 -0.029,314 0.304,315 514.095,316 9.555,317 1.178,318 18.65,319 20.344,320 12.118,321 22.042,322 23.745,323 25.453,324 27.163,325 0.139,326 21.304,327 13.071,328 1.944,329 4.92,330 14.722,331 15.65,332 10.754,333 9.397,334 9.267,335 3.378,336 4.745,337 8.307,338 3.656,339 7.048,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.948,357 130,358 8.461,359 0.749,360 0.618,361 4.866,362 19,364 5.865,365 3.854,366 4.748,367 7.929,368 2.429,369 1.168,370 4.871,371 1.028,372 6,373 4.838,374 1,375 298.972,376 9,377 1.672,378 4.064,379 16.519,380 112.172,381 8.372,382 0.6,383 3.948,384 4.044,385 3.639,386 3.564,387 5.198,388 3.524,389 4.381,390 4.507,391 3.959,392 3.905,393 5.623,394 3.837,395 4.607,396 4.781,397 3.96,398 4.011,399 5.806,400 3.903,401 4.643,402 4.859,403 7.377} {0 CHEMBL261831,1 3.815,2 2.465,3 3.206,4 2.465,5 3.206,6 3.407,7 5.437,8 7.188,9 7.188,11 0.693,12 0.216,13 1.273,14 1.776,15 2.375,16 1.112,18 2.029,19 7.167,20 12.248,21 14.913,22 17.585,23 18.996,24 20.263,25 0.058,26 -0.27,27 1.055,30 4,31 5,33 2.071,34 0.07,40 1.493,41 3.639,42 5.873,43 8.357,44 10.892,45 13.44,46 15.995,47 18.553,48 15.989,49 0.271,50 0.518,51 1.762,52 2.424,53 5.139,54 7.897,55 10.657,56 13.394,57 16.106,58 18.797,59 0.203,60 4,61 1.282,62 1.945,63 0.666,64 1.423,65 1.05,66 38.1,67 2.153,68 0.186,69 4.351,70 0.35,71 2,72 6.916,73 9.588,74 0.227,75 1.164,76 0.05,77 0.551,78 0.048,79 3.849,80 1.556,81 0.052,82 0.303,83 6.083,84 3.849,85 3.849,88 49.269,90 1.92,91 1.491,92 0.946,93 0.97,94 -0.106,95 0.119,96 0.07,97 3.625,98 13.784,99 16.37,100 -0.117,101 0.161,102 0.737,103 18.082,104 0.836,105 8,106 0.131,107 0.543,108 3.768,109 3.82,110 3.63,111 1,113 3,114 3,115 4.502,116 3.655,117 0.017,118 1.279,119 1.026,120 1.134,121 3,122 1.075,123 0.347,124 -0.16,125 -0.182,126 -0.153,128 4,129 1,130 3,131 2,132 75.289,133 22.61,134 6.502,135 7.134,136 3.992,137 4.502,138 0.152,139 3.655,143 1.431,144 3.864,145 -0.028,146 -0.222,147 9.38,148 10,149 11,150 5,151 3.459,152 3,153 1.984,154 1,155 0.753,156 5,157 5.811,158 60.307,159 4.958,160 8.213,161 4.108,162 59.302,163 0.908,164 1.448,165 3.963,166 3.89,167 3.684,168 142.365,169 1.408,170 1.359,171 1,173 1.408,174 0.038,175 1.372,176 1.264,177 0.494,178 0.041,179 3.661,180 3.639,181 4.751,182 220.557,183 23.712,184 0.041,185 4.325,186 3,187 1,188 1,189 32.22,190 49.269,191 62.456,192 142.365,193 142.365,194 4.325,195 95.08,196 120.38,197 26.331,198 24.118,199 25.208,200 3,201 0.634,202 -0.196,203 5.568,204 1.08,205 7.643,206 8.902,207 3.723,208 4,209 2.81,210 4,211 99.663,212 56.857,213 2.81,214 3.633,215 0.466,216 0.091,217 1.13,218 0.522,219 0.984,220 7.433,221 1,222 32.22,223 11.261,224 60.669,225 0.4,226 0.902,227 1.015,228 0.008,229 3,230 0.012,232 0.429,233 0.429,234 0.921,235 0.921,236 6.228,237 6.849,238 -0.105,239 1.753,240 -0.015,241 9.686,242 10.822,243 12.806,244 72.257,246 72.257,247 5.892,248 5.892,249 3.8,250 1.006,251 5.707,252 7.843,253 9.947,254 -0.093,255 0.699,256 2.602,257 0.923,258 2.602,259 73.832,260 1.067,261 13.161,262 14.16,263 15.246,264 16.282,265 8.386,266 164.525,267 2,268 5.946,269 18,272 13.775,273 12.233,274 0.833,275 19.231,276 116.16,277 116.16,278 3.447,279 4.314,280 4.776,281 4.135,282 7.05,283 6.573,284 8.34,285 9.661,286 8.837,287 11.005,288 12.367,289 3.447,290 1,291 1.03,292 45.2,293 2,294 1,295 1,296 40.551,297 83.94,298 43.521,299 11.727,300 0.868,301 5.767,302 8,303 1.341,304 3.678,305 2.026,306 0.023,307 7.1,308 2.511,309 5,310 0.621,311 4,312 2.028,313 -0.054,314 0.311,315 446.862,316 8.399,317 1.021,318 18.652,319 20.417,320 12.049,321 22.191,322 23.973,323 25.761,324 27.555,325 0.117,326 18.418,327 11.739,328 1.773,329 4.347,330 14.83,331 15.834,332 11.147,333 7.533,334 8.568,335 2.927,336 4.592,337 8.578,338 3.531,339 6.767,348 2,349 4,351 1,353 2,354 7.429,355 6.493,356 6.08,357 103,358 8.721,359 0.775,360 0.609,361 4.875,362 19,363 0.624,364 5.326,365 3.436,366 4.161,367 8.007,368 2.507,369 1.262,370 4.837,371 0.961,372 6,373 3.76,374 1,375 281.433,376 4,377 1.72,378 2.182,379 4.76,380 91.502,381 7.939,382 0.25,383 3.821,384 3.935,385 3.467,386 3.379,387 5.006,388 3.33,389 4.311,390 4.469,391 3.773,392 3.725,393 5.462,394 3.634,395 4.574,396 4.794,397 3.758,398 3.818,399 5.708,400 3.689,401 4.504,402 4.73,403 7.721} {0 CHEMBL364970,1 4.21,2 2.828,3 3.801,4 2.828,5 3.801,6 3.826,7 6.052,8 8.696,9 8.696,10 1,11 14.528,12 0.272,13 1.458,14 1.968,15 2.796,16 0.937,17 1,18 2.27,19 5.962,20 13.018,21 15.763,22 18.509,23 19.917,24 21.258,25 -0.033,26 0.031,28 1,29 1,30 1,31 1,32 73.622,34 0.014,35 1,36 1,37 1,38 1,39 1.81,40 6.006,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.206,50 0.733,51 2.95,59 0.179,60 2,61 0.762,62 1.883,63 0.125,64 1.51,65 0.944,66 44.7,67 1.462,68 0.128,69 1.527,70 0.315,72 7.472,73 10.264,74 0.292,75 0.834,76 -0.068,77 0.574,78 -0.088,79 4.029,80 2.667,81 0.083,82 0.323,83 4.945,84 4.029,85 4.029,86 1,87 1,88 62.326,89 1,90 1.897,92 1.072,93 0.68,94 0.201,95 0.095,96 0.054,97 3.989,98 14.512,99 17.2,100 0.159,101 -0.028,102 -0.694,103 9.426,104 0.72,105 5,106 0.126,107 0.606,108 3.907,109 3.928,110 3.842,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.966,119 0.615,120 0.781,121 2,122 0.321,123 0.49,124 0.123,125 0.087,126 0.046,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.09,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.665,144 3.495,145 0.057,146 -0.004,147 7.948,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.938,157 6.769,158 16.372,159 6.246,160 9.386,161 4.211,162 22.021,163 0.976,164 1.539,165 4.029,166 3.938,167 3.599,168 109.467,169 1.453,170 1.403,171 0.8,172 1,173 1.468,174 -0.133,175 0.976,176 1.51,177 0.125,178 0.03,179 3.85,180 3.734,181 5.107,182 141.253,183 22.348,184 -0.182,185 4.342,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.342,195 71.33,196 71.33,197 21.124,198 18.339,199 20.832,200 2,201 0.682,202 -0.065,203 5.934,204 0.708,205 8.064,206 9.284,207 3.626,209 3.046,211 137.139,212 104.629,213 3.046,215 0.458,216 0.244,217 1.293,218 0.696,219 0.887,220 7.434,222 45.954,223 11.875,224 86.846,225 0.596,226 0.641,227 1.1,228 0.015,229 6,230 0.019,231 1.823,232 0.125,233 0.125,234 0.976,235 0.976,236 4.744,237 7.029,238 -0.259,239 1.718,240 -0.095,241 10.151,242 11.273,243 13.306,244 64.576,246 64.576,247 6.234,248 6.234,249 3.975,250 1.075,251 6.066,252 8.215,253 10.328,254 0.028,255 0.657,256 2.95,257 0.94,258 2.95,259 50.29,260 0.922,261 13.525,262 14.547,263 15.621,264 16.665,265 8.451,266 88.094,268 6.442,269 30,270 1,271 8.396,272 14.305,273 37.905,274 0.878,275 16.567,276 170.705,277 170.705,278 3.713,279 4.626,280 5.098,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.325,287 11.296,288 12.683,289 3.713,291 0.98,292 39.5,296 54.691,297 170.705,298 14.473,299 12.228,300 0.915,301 6.262,302 12,303 1.097,304 3.603,305 1.991,306 0.025,307 5.3,308 1.972,309 4,310 0.648,311 4,312 1.454,313 0.063,314 0.305,315 433.197,316 7.552,317 1.19,318 18.994,319 20.765,320 12.435,321 22.543,322 24.326,323 26.114,324 27.906,325 0.061,326 15.481,327 10.913,328 1.837,329 4.96,330 15.364,331 16.386,332 8.354,333 6.257,334 7.1,335 2.372,336 4.715,337 6.019,338 3.448,339 5.216,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.742,357 88,358 4.481,359 0.499,360 0.625,361 3.713,362 15,364 5.691,365 3.516,366 3.61,367 8.076,368 2.576,369 0.737,370 4.821,371 0.763,372 3,373 4.183,374 1,375 246.12,376 2,377 1.699,378 3.155,379 9.952,380 94.772,381 9.875,382 0.458,383 3.728,384 3.827,385 3.522,386 3.325,387 5.006,388 3.3,389 4.16,390 4.296,391 3.895,392 3.676,393 5.417,394 3.629,395 4.369,396 4.524,397 3.908,398 3.776,399 5.707,400 3.684,401 4.397,402 4.591,403 6.319} {0 CHEMBL365372,1 4.245,2 2.874,3 3.781,4 2.874,5 3.781,6 3.857,7 6.14,8 9.039,9 9.039,10 1,11 14.528,12 0.282,13 1.45,14 1.977,15 2.8,16 0.96,17 1,18 2.265,19 5.552,20 13.035,21 15.788,22 18.541,23 19.952,24 21.297,25 -0.001,26 0.065,28 1,29 1,30 1,31 1,32 73.923,34 0.016,35 1,36 1,37 1,38 1,39 1.827,40 4.612,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.197,50 0.707,51 2.873,59 0.161,60 2,61 0.902,62 1.883,63 0.125,64 1.507,65 0.884,66 43.9,67 1.462,68 0.119,69 1.535,70 0.295,72 7.473,73 10.274,74 0.315,75 0.876,76 0.001,77 0.573,78 -0.051,79 4.051,80 2.667,81 0.083,82 0.33,83 4.441,84 4.051,85 4.051,86 1,87 1,88 16.372,89 1,90 1.897,92 1.035,93 0.683,94 0.195,95 0.086,96 0.049,97 4.013,98 14.532,99 17.227,100 0.074,101 0.003,102 0.01,103 13.632,104 0.681,105 5,106 0.125,107 0.601,108 3.906,109 3.933,110 3.829,111 3,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 0.962,119 0.824,120 0.969,121 2,122 0.278,123 0.473,124 0.141,125 0.103,126 0.086,127 1,128 6,129 3,130 2,131 3,132 57.278,133 23.338,134 5.806,135 2.993,136 4.073,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.892,144 3.596,145 -0.048,146 0.106,147 7.61,148 15,149 16,150 2,151 4,152 3.392,153 1.859,154 0.6,155 1,157 6.732,158 25.197,159 6.48,160 9.265,161 4.248,162 22.152,163 0.908,164 1.542,165 4.036,166 3.945,167 3.619,168 109.467,169 1.457,170 1.45,171 0.8,172 1,173 1.461,174 -0.179,175 0.841,176 1.51,177 0.494,178 0.026,179 3.829,180 3.746,181 5.325,182 176.567,183 17.888,184 -0.182,185 4.384,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.384,195 71.33,196 71.33,197 17.026,198 21.215,199 20.764,200 2,201 0.644,202 0.004,203 6.089,204 0.763,205 8.27,206 9.488,207 3.649,209 3.114,211 137.139,212 113.454,213 3.114,215 0.459,216 0.185,217 1.293,218 0.696,219 0.932,220 7.433,223 11.888,224 96.453,225 0.579,226 0.891,227 1.198,228 0.012,229 7,230 0.02,231 3.61,232 0.427,233 0.427,234 0.92,235 0.92,236 4.527,237 7.051,238 -0.135,239 1.726,240 -0.132,241 10.415,242 11.55,243 13.66,244 62.787,246 62.787,247 6.572,248 6.572,249 3.847,250 1.15,251 6.111,252 8.302,253 10.455,254 0.081,255 0.656,256 2.939,257 0.93,258 2.939,259 50.29,260 0.904,261 13.706,262 14.752,263 15.842,264 16.907,265 8.471,266 88.656,268 6.458,269 30,270 2,271 17.222,272 14.708,273 28.429,274 0.834,275 15.671,276 133.707,277 133.707,278 3.692,279 4.631,280 5.098,281 4.511,282 7.249,283 6.92,284 8.581,285 9.942,286 9.33,287 11.324,288 12.723,289 3.692,291 1.18,292 43.9,296 62.046,297 133.707,298 14.473,299 12.559,300 0.855,301 6.288,302 12,303 1.111,304 3.548,305 2.015,306 0.029,307 4.9,308 2.193,309 4,310 0.647,311 4,312 1.277,313 -0.019,314 0.301,315 431.512,316 7.076,317 1.242,318 19.199,319 20.999,320 12.602,321 22.806,322 24.619,323 26.436,324 28.256,325 0.056,326 19.511,327 10.739,328 1.75,329 4.845,330 15.798,331 16.866,332 9.413,333 8.472,334 10.198,335 2.184,336 4.722,337 7.417,338 3.494,339 5.684,348 2,349 3,351 1,353 2,354 7.427,355 6.493,356 5.141,357 88,358 7.918,359 0.795,360 0.6,361 4.614,362 18,364 5.706,365 3.355,366 3.358,367 8.043,368 2.543,369 1.172,370 4.819,371 0.843,372 4,373 4.181,374 1,375 281.433,376 2,377 1.531,378 2.853,379 8.138,380 91.431,381 7.57,382 0.458,383 3.79,384 3.902,385 3.348,386 3.339,387 5.038,388 3.318,389 4.237,390 4.399,391 3.641,392 3.679,393 5.429,394 3.64,395 4.431,396 4.598,397 3.668,398 3.783,399 5.744,400 3.714,401 4.53,402 4.739,403 6.244} {0 CHEMBL365535,1 4.301,2 2.92,3 3.923,4 2.92,5 3.923,6 3.881,7 6.145,8 9.084,9 9.084,10 1,11 14.528,12 0.272,13 1.463,14 1.965,15 2.804,16 0.937,17 1,18 2.271,19 5.962,20 13.119,21 15.89,22 18.658,23 20.07,24 21.425,25 -0.122,26 0.031,28 1,29 1,30 1,31 1,32 72.945,34 0.007,35 1,36 1,37 1,38 1,39 1.809,40 6.002,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.206,50 0.733,51 2.981,59 0.177,60 2,61 0.762,62 1.883,63 0.125,64 1.506,65 0.945,66 44.7,67 1.462,68 0.128,69 1.527,70 0.315,72 7.51,73 10.335,74 0.292,75 0.834,76 -0.1,77 0.574,78 -0.129,79 4.033,80 2.889,81 0.09,82 0.332,83 4.681,84 4.033,85 4.033,86 1,87 1,88 62.326,89 1,90 1.897,92 1.131,93 0.784,94 -0.005,95 0.098,96 0.055,97 4.001,98 14.614,99 17.33,100 0.052,101 -0.028,102 -0.703,103 9.426,104 0.731,105 5,106 0.127,107 0.613,108 3.907,109 3.927,110 3.843,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 0.966,119 0.615,120 0.878,121 2,122 0.321,123 0.477,124 0.123,125 0.087,126 0.046,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.153,134 5.806,135 2.993,136 4.067,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.665,144 3.548,145 -0.044,146 -0.004,147 7.948,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.936,157 6.767,158 16.372,159 6.262,160 9.417,161 4.21,162 22.021,163 0.966,164 1.547,165 4.029,166 3.939,167 3.599,168 109.467,169 1.451,170 1.402,171 0.8,172 1,173 1.465,174 -0.036,175 0.976,176 1.51,177 0.178,178 0.029,179 3.851,180 3.731,181 5.166,182 141.253,183 23.51,184 -0.103,185 4.355,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.355,195 71.33,196 71.33,197 18.271,198 18.339,199 27.188,200 2,201 0.682,202 -0.072,203 5.95,204 1.042,205 8.093,206 9.314,207 3.626,209 3.011,211 137.139,212 104.629,213 3.011,215 0.459,216 0.244,217 1.293,218 0.696,219 0.887,220 7.434,222 45.954,223 11.943,224 86.846,225 0.579,226 0.694,227 1.006,228 0.011,229 5,230 0.022,231 1.823,232 0.125,233 0.125,234 0.976,235 0.976,236 4.745,237 7.033,238 -0.255,239 1.718,240 -0.058,241 10.192,242 11.316,243 13.363,244 64.576,246 64.576,247 6.233,248 6.233,249 3.974,250 1.039,251 6.111,252 8.306,253 10.463,254 0.028,255 0.657,256 2.839,257 0.94,258 2.839,259 50.29,260 0.922,261 13.716,262 14.763,263 15.852,264 16.917,265 8.453,266 88.094,268 6.471,269 30,270 1,271 8.396,272 14.371,273 37.905,274 0.868,275 16.803,276 170.705,277 170.705,278 3.695,279 4.641,280 5.112,281 4.527,282 7.248,283 6.931,284 8.579,285 9.94,286 9.359,287 11.322,288 12.721,289 3.695,291 0.992,292 39.5,296 53.834,297 170.705,298 14.473,299 12.282,300 0.905,301 6.286,302 12,303 1.098,304 3.58,305 1.99,306 0.024,307 5.3,308 1.979,309 3,310 0.647,311 4,312 1.411,313 -0.004,314 0.301,315 433.197,316 7.558,317 1.189,318 19.217,319 21.024,320 12.612,321 22.837,322 24.657,323 26.48,324 28.307,325 0.061,326 23.847,327 10.87,328 1.8,329 4.861,330 15.434,331 16.464,332 8.335,333 6.238,334 7.1,335 2.466,336 4.716,337 6.019,338 3.444,339 5.216,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.65,357 88,358 4.481,359 0.499,360 0.625,361 3.713,362 15,364 5.668,365 3.681,366 3.838,367 8.076,368 2.576,369 0.655,370 4.821,371 0.763,372 5,373 4.181,374 1,375 246.12,376 2,377 1.699,378 3.155,379 9.952,380 94.772,381 9.875,382 0.458,383 3.728,384 3.827,385 3.522,386 3.325,387 5.007,388 3.3,389 4.16,390 4.296,391 3.895,392 3.676,393 5.413,394 3.629,395 4.369,396 4.524,397 4.022,398 3.795,399 5.704,400 3.703,401 4.403,402 4.587,403 6.745} {0 CHEMBL370253,1 4.336,2 2.934,3 4.027,4 2.934,5 4.027,6 3.897,7 6.145,8 9.087,9 9.087,10 1,11 14.528,12 0.294,13 1.583,14 2.046,15 2.825,16 0.939,17 1,18 2.269,19 5.348,20 13.685,21 16.571,22 19.46,23 20.927,24 22.354,25 -0.123,26 0.073,28 1,29 1,30 1,31 1,32 79.09,34 0.01,35 1,36 1,37 1,38 1,39 1.821,40 6.075,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.705,51 4.156,59 0.155,60 2,61 0.907,62 1.883,63 0.107,64 1.511,65 0.864,66 47.7,67 1.319,68 0.109,69 1.539,70 0.288,72 7.864,73 10.792,74 0.317,75 0.897,76 -0.099,77 0.576,78 -0.153,79 4.353,80 3.111,81 0.082,82 0.334,83 4.31,84 4.353,85 4.353,86 1,87 1,88 16.372,89 1,90 1.897,92 1.152,93 0.659,94 0.126,95 0.084,96 0.046,97 4.105,98 15.221,99 18.058,100 0.124,101 -0.012,102 -0.675,103 13.367,104 0.642,105 5,106 0.12,107 0.591,108 4.002,109 4.041,110 3.904,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.948,119 0.855,120 0.839,121 2,122 0.213,123 0.442,124 0.119,125 0.056,126 0.02,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.471,134 5.806,135 2.993,136 4.12,137 3.806,138 0.053,139 1.497,140 2.398,141 4.727,142 6.783,143 0.886,144 3.494,145 0.149,146 0.124,147 7.851,148 20,149 20,150 1,151 4.392,152 3.7,153 1.849,154 0.6,155 1.066,157 7.45,158 16.372,159 7.651,160 11.287,161 4.308,162 24.112,163 0.935,164 1.537,165 4.098,166 4.052,167 3.641,168 109.467,169 1.469,170 1.463,171 0.8,172 1,173 1.472,174 -0.106,175 1.055,176 1.42,177 0.352,178 0.025,179 3.895,180 3.996,181 5.419,182 176.567,183 19.818,184 -0.138,185 4.439,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.439,195 71.33,196 71.33,197 18.26,198 17.989,199 20.996,200 2,201 0.668,202 -0.021,203 6.228,204 0.849,205 8.408,206 9.643,207 3.662,209 3.455,211 165.568,212 133.058,213 3.455,215 0.449,216 0.122,217 1.375,218 0.769,219 0.911,220 7.434,223 12.438,224 117.366,225 0.609,226 1.034,227 1.098,228 0.014,229 6,230 0.017,231 1.832,232 0.244,233 0.154,234 0.955,235 0.972,236 4.911,237 7.353,238 -0.255,239 1.73,240 -0.063,241 10.542,242 11.681,243 13.765,244 66.163,246 66.163,247 8.145,248 8.145,249 3.953,250 1.043,251 6.256,252 8.453,253 10.607,254 0.06,255 0.644,256 2.992,257 0.97,258 2.992,259 50.29,260 0.908,261 13.855,262 14.893,263 15.982,264 17.041,265 8.501,266 152.736,268 7.386,269 21,270 1,271 8.396,272 14.794,273 37.905,274 0.811,275 16.699,276 155.271,277 155.271,278 4.431,279 4.928,280 5.477,281 4.783,282 7.442,283 7.235,284 8.783,285 10.153,286 9.753,287 11.544,288 12.953,289 4.431,291 0.998,292 40.9,296 57.596,297 155.271,298 14.473,299 12.667,300 0.872,301 7.07,302 15,303 1.288,304 3.746,305 2.141,306 0.026,307 4.5,308 2.388,309 4,310 0.636,311 4,312 1.752,313 0.046,314 0.292,315 453.076,316 8.064,317 1.313,318 19.325,319 21.114,320 12.75,321 22.909,322 24.708,323 26.511,324 28.316,325 0.082,326 16.916,327 12.346,328 1.911,329 4.967,330 15.875,331 16.927,332 10.339,333 7.398,334 8.662,335 2.674,336 4.81,337 7.562,338 3.532,339 6.099,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.878,357 111,358 7.836,359 0.752,360 0.607,361 4.67,362 18,364 6.326,365 3.482,366 4.041,367 7.968,368 2.468,369 1.163,370 4.893,371 0.907,372 4,373 4.448,374 1,375 281.433,376 4,377 1.504,378 3.315,379 10.987,380 103.599,381 7.873,382 0.571,383 3.876,384 3.979,385 3.479,386 3.472,387 5.125,388 3.453,389 4.322,390 4.461,391 3.792,392 3.835,393 5.536,394 3.799,395 4.55,396 4.715,397 3.812,398 3.951,399 5.826,400 3.878,401 4.602,402 4.805,403 5.745} {0 CHEMBL371806,1 4.301,2 2.92,3 3.923,4 2.92,5 3.923,6 3.886,7 6.145,8 9.084,9 9.084,10 1,11 29.488,12 0.29,13 1.463,14 1.965,15 2.813,16 0.937,17 1,18 2.307,19 5.498,20 13.119,21 15.89,22 18.658,23 20.07,24 21.425,25 -0.098,26 -0.002,28 1,29 1,30 1,31 1,32 72.945,34 0.001,35 1,36 1,37 1,38 1,39 1.744,40 5.55,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.71,51 2.981,59 0.15,60 2,61 0.961,62 1.883,63 0.125,64 1.506,65 0.846,66 44.7,67 1.462,68 0.128,69 1.496,70 0.282,72 7.51,73 10.335,74 0.321,75 0.912,76 -0.059,77 0.574,78 -0.13,79 4.033,80 2.889,81 0.09,82 0.332,83 4.409,84 4.033,85 4.033,86 1,87 1,88 16.372,89 1,90 1.897,92 1.119,93 0.826,94 0.072,95 0.081,96 0.044,97 4.001,98 14.614,99 17.33,100 0.004,101 -0.031,102 -1.068,103 10.988,104 0.632,105 5,106 0.127,107 0.621,108 3.913,109 3.938,110 3.833,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 0.982,119 0.802,120 0.919,121 2,122 0.321,123 0.477,124 0.012,125 0.025,126 0.019,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.912,134 5.806,135 2.993,136 4.068,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.907,144 3.549,145 0.054,146 0.062,147 7.564,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.034,157 6.767,158 16.372,159 6.664,160 9.417,161 4.623,162 28.087,163 0.966,164 1.547,165 4.03,166 3.936,167 3.599,168 109.467,169 1.451,170 1.427,171 0.8,172 1,173 1.457,174 -0.133,175 0.888,176 1.51,177 0.178,178 0.025,179 3.828,180 3.731,181 5.517,182 141.253,183 16.205,184 -0.139,185 4.355,186 2,190 31.332,191 60.128,192 124.427,193 122.528,194 4.355,195 71.33,196 71.33,197 15.326,198 15.041,199 17.79,200 2,201 0.665,202 -0.084,203 6.02,204 0.889,205 8.178,206 9.395,207 3.626,209 3.011,211 137.139,212 104.629,213 3.011,215 0.459,216 0.169,217 1.304,218 0.696,219 0.886,220 8.201,223 11.943,224 92.912,225 0.579,226 0.694,227 1.139,228 0.011,229 5,230 0.022,231 1.77,232 0.125,233 0.125,234 0.976,235 0.976,236 4.343,237 7.033,238 -0.202,239 1.718,240 -0.123,241 10.297,242 11.424,243 13.499,244 64.576,246 64.576,247 6.233,248 6.233,249 3.87,250 1.129,251 6.111,252 8.306,253 10.463,254 0.033,255 0.616,256 2.839,257 0.933,258 2.839,259 50.29,260 0.947,261 13.716,262 14.763,263 15.852,264 16.917,265 8.426,266 88.094,268 6.471,269 30,270 1,271 8.396,272 14.525,273 37.905,274 0.868,275 14.532,276 130.817,277 130.817,278 3.695,279 4.641,280 5.112,281 4.527,282 7.248,283 6.931,284 8.579,285 9.94,286 9.359,287 11.322,288 12.721,289 3.695,291 0.981,292 39.5,296 78.131,297 130.817,298 14.473,299 12.409,300 0.905,301 6.286,302 12,303 1.076,304 3.58,305 2,306 0.024,307 5.3,308 1.979,309 3,310 0.61,311 4,312 1.181,313 -0.042,314 0.301,315 408.269,316 6.765,317 1.189,318 19.217,319 21.024,320 12.612,321 22.837,322 24.657,323 26.48,324 28.307,325 0.062,326 14.934,327 10.87,328 1.8,329 4.861,330 15.599,331 16.645,332 7.787,333 6.006,334 6.764,335 1.986,336 4.818,337 5.952,338 3.443,339 5.125,348 2,349 2,351 1,353 2,354 7.433,355 7.427,356 4.796,357 88,358 6.255,359 0.706,360 0.653,361 3.775,362 15,364 5.668,365 3.386,366 3.147,367 8.304,368 2.804,369 1.013,370 6.493,371 0.884,372 4,373 4.181,374 1,375 246.12,376 2,377 1.699,378 2.612,379 6.821,380 87.365,381 8.272,382 0.458,383 3.735,384 3.837,385 3.359,386 3.272,387 5.064,388 3.276,389 4.168,390 4.31,391 3.664,392 3.601,393 5.495,394 3.594,395 4.383,396 4.547,397 3.693,398 3.682,399 5.814,400 3.65,401 4.421,402 4.615,403 5.469} {0 CHEMBL384013,1 3.844,2 2.467,3 3.373,4 2.467,5 3.373,6 3.388,7 5.437,8 7.188,9 7.188,11 0.693,12 0.256,13 1.364,14 1.863,15 2.37,16 1.109,18 2.086,19 5.841,20 12.576,21 15.321,22 18.069,23 19.513,24 20.821,25 0.05,26 -0.249,27 0.589,30 3,31 3,33 2.071,34 0.069,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.229,50 0.545,51 2.291,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.19,60 4,61 1.263,62 1.878,63 0.51,64 1.426,65 1.004,66 38.9,67 1.865,68 0.162,69 1.584,70 0.335,71 2,72 7.07,73 9.831,74 0.249,75 1.11,76 0.058,77 0.556,78 0.022,79 3.992,80 1.556,81 0.056,82 0.308,83 4.918,84 3.992,85 3.992,88 48.044,90 1.866,91 1.352,92 0.959,93 1.086,94 -0.102,95 0.109,96 0.062,97 3.724,98 14.15,99 16.812,100 -0.174,101 0.15,102 -0.419,103 14.225,104 0.695,105 6,106 0.129,107 0.57,108 3.736,109 3.776,110 3.613,113 2,114 2,115 4.409,116 2.95,117 0.019,118 1.252,119 1.03,120 1.196,121 3,122 1.156,123 0.38,124 -0.136,125 -0.171,126 -0.135,130 3,132 99.962,133 10.875,134 6.409,135 5.9,136 4.001,137 4.409,138 0.134,139 2.95,143 1.391,144 3.864,145 -0.054,146 -0.217,147 7.859,148 13,149 11,150 3,151 3.807,152 3,153 1.884,154 0.6,155 0.864,156 3,157 6.481,158 23.891,159 5.372,160 8.59,161 3.996,162 49.528,163 0.91,164 1.463,165 3.971,166 3.896,167 3.666,168 158.678,169 1.421,170 1.345,171 0.8,173 1.425,174 0.053,175 1.28,176 1.322,177 0.465,178 0.036,179 3.641,180 3.639,181 3.875,182 173.473,183 18.525,184 0.04,185 4.318,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.318,195 95.34,196 120.64,197 19.69,198 18.285,199 20.068,200 2,201 0.654,202 -0.189,203 5.474,204 0.948,205 7.542,206 8.793,207 3.708,208 2,209 2.811,210 2,211 99.663,212 56.857,213 2.811,214 1.426,215 0.463,216 0.1,217 1.31,218 0.69,219 0.721,220 7.431,221 1,222 32.22,223 11.547,224 64.748,225 0.4,226 0.785,227 0.974,228 0.009,229 3,230 0.015,232 0.389,233 0.389,234 0.925,235 0.925,236 4.814,237 6.992,238 0.074,239 1.693,240 -0.012,241 9.577,242 10.708,243 12.684,244 64.701,245 8.336,246 64.701,247 5.893,248 5.893,249 3.797,250 1.01,251 5.707,252 7.843,253 9.947,254 -0.149,255 0.82,256 2.565,257 0.9,258 2.565,259 91.37,260 1.117,261 13.157,262 14.16,263 15.245,264 16.282,265 18.062,266 144.736,267 1,268 6.416,269 16,272 13.649,273 33.571,274 0.848,275 14.589,276 106.386,277 106.386,278 2.915,279 4.388,280 4.913,281 4.205,282 7.002,283 6.681,284 8.3,285 9.627,286 9.038,287 10.976,288 12.342,289 2.915,291 1.12,292 41.7,293 2,294 1,295 1,296 39.623,297 74.166,298 20.441,299 11.61,300 0.862,301 6.165,302 8,303 1.224,304 3.46,305 2.031,306 0.022,307 8.3,308 1.994,309 6,310 0.801,311 1,312 1.713,313 -0.137,314 0.308,315 406.317,316 7.366,317 0.834,318 18.649,319 20.415,320 12.049,321 22.19,322 23.972,323 25.76,324 27.554,325 0.15,326 12.777,327 10.095,328 1.537,329 4.347,330 14.699,331 15.697,332 8.268,333 6.286,334 6.154,335 2.479,336 4.658,337 6.498,338 3.494,339 5.489,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 5.309,357 81,358 6.778,359 0.758,360 0.638,361 3.739,362 15,364 5.554,365 3.251,366 3.599,367 8.079,368 2.579,369 1.219,370 4.904,371 0.822,372 5,373 3.56,374 1,375 251.887,376 2,377 1.797,378 2.399,379 5.757,380 81.472,381 8.483,382 0.545,383 3.69,384 3.79,385 3.392,386 3.249,387 4.958,388 3.214,389 4.131,390 4.269,391 3.707,392 3.577,393 5.381,394 3.507,395 4.357,396 4.553,397 3.683,398 3.651,399 5.583,400 3.551,401 4.301,402 4.5,403 7.509} {0 CHEMBL384062,1 3.894,2 2.516,3 3.443,4 2.516,5 3.443,6 3.504,7 5.346,8 6.985,9 6.985,10 1,11 12.464,12 0.275,13 1.402,14 1.879,15 2.466,16 0.963,17 2,18 2.308,19 6.248,20 12.345,21 14.997,22 17.651,23 19.086,24 20.307,25 -0.062,26 0.079,30 3,31 2,33 1.497,34 0.074,40 2.572,41 3.13,42 5.091,43 7.202,44 9.352,45 11.512,46 13.675,47 15.838,48 8.893,49 0.21,50 0.55,51 2.558,59 0.181,60 2,61 1.174,62 1.898,63 0.387,64 1.425,65 0.969,66 40.5,67 1.608,68 0.158,69 1.483,70 0.323,71 2,72 7.009,73 9.69,74 0.237,75 1.09,76 -0.08,77 0.556,78 -0.058,79 3.83,80 1.333,81 0.046,82 0.301,83 5.708,84 3.83,85 3.83,88 48.044,89 2,90 1.908,91 1.079,92 1.074,93 0.816,94 -0.099,95 0.104,96 0.061,97 3.641,98 13.937,99 16.493,100 -0.06,101 0.154,102 -0.642,103 12.647,104 0.66,105 6,106 0.135,107 0.574,108 3.823,109 3.856,110 3.714,111 1,113 2,114 2,115 4.411,116 2.95,117 0.019,118 1.222,119 0.913,120 1.345,121 3,122 1.114,123 0.38,124 -0.132,125 -0.156,126 -0.147,128 3,129 2,130 3,131 1,132 99.962,133 10.844,134 6.411,135 5.9,136 3.987,137 4.411,138 0.128,139 2.95,143 1.124,144 3.804,145 -0.119,146 -0.115,147 8.415,148 14,149 13,150 2,151 3.907,152 3.17,153 1.851,154 0.6,155 0.914,156 2,157 6.461,158 22.992,159 6.059,160 8.921,161 4.206,162 48.629,163 0.923,164 1.452,165 3.952,166 3.873,167 3.629,168 158.678,169 1.412,170 1.339,171 0.8,173 1.417,174 0.011,175 0.81,176 1.293,177 0.399,178 0.035,179 3.72,180 3.735,181 3.844,182 161.702,183 21.888,184 -0.045,185 4.187,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.187,195 95.34,196 120.64,197 17.725,198 16.425,199 19.228,200 2,201 0.664,202 0.037,203 5.396,204 1.124,205 7.355,206 8.611,207 3.654,208 2,209 2.99,210 2,211 109.139,212 74.175,213 2.99,214 1.485,215 0.464,216 0.095,217 1.341,218 0.727,219 0.714,220 7.433,222 32.22,223 11.434,224 72.589,225 0.417,226 0.818,227 0.967,228 0.014,229 1,230 0.012,232 0.324,233 0.324,234 0.938,235 0.938,236 4.61,237 6.83,238 0.086,239 1.761,240 -0.018,241 9.262,242 10.378,243 12.187,244 66.033,245 8.191,246 66.033,247 6.045,248 6.045,249 3.833,250 1.012,251 5.638,252 7.689,253 9.698,254 -0.034,255 0.821,256 2.617,257 0.904,258 2.617,259 67.828,260 0.998,261 12.781,262 13.701,263 14.749,264 15.712,265 18.005,266 159.969,268 6.174,269 15,272 13.027,273 43.047,274 0.843,275 14.521,276 122.804,277 122.804,278 3.139,279 4.413,280 4.875,281 4.205,282 7.057,283 6.718,284 8.343,285 9.654,286 9.012,287 10.981,288 12.323,289 3.139,291 1.287,292 40.5,294 1,295 1,296 52.065,297 90.584,298 27.383,299 11.148,300 0.871,301 5.862,302 7,303 1.258,304 3.55,305 2.039,306 0.02,307 8.1,308 1.974,309 3,310 0.814,311 2,312 1.556,313 -0.031,314 0.313,315 422.735,316 7.432,317 0.909,318 18.242,319 19.926,320 11.698,321 21.616,322 23.311,323 25.01,324 26.713,325 0.149,326 14.932,327 10.636,328 1.909,329 4.732,330 14.024,331 14.905,332 8.129,333 6.09,334 6.548,335 2.381,336 4.741,337 6.235,338 3.496,339 5.263,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 5.255,357 84,358 6.682,359 0.754,360 0.64,361 3.714,362 15,364 5.328,365 3.503,366 3.426,367 8.076,368 2.576,369 0.713,370 4.856,371 0.819,372 5,373 3.635,374 1,375 251.887,376 3,377 1.785,378 2.47,379 6.098,380 86.167,381 8.578,382 0.522,383 3.715,384 3.812,385 3.425,386 3.287,387 5.004,388 3.253,389 4.132,390 4.264,391 3.728,392 3.594,393 5.421,394 3.534,395 4.354,396 4.544,397 3.681,398 3.674,399 5.603,400 3.573,401 4.32,402 4.525,403 4.018} {0 CHEMBL387449,1 3.844,2 2.465,3 3.373,4 2.465,5 3.373,6 3.378,7 5.437,8 7.188,9 7.188,11 0.693,12 0.224,13 1.345,14 1.791,15 2.375,16 1.114,18 2.008,19 7.858,20 12.576,21 15.321,22 18.069,23 19.513,24 20.821,25 0.059,26 -0.244,27 0.589,30 4,31 4,33 2.071,34 0.099,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.263,50 0.516,51 2.25,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.205,60 5,61 1.281,62 1.965,63 0.449,64 1.407,65 1.064,66 37.8,67 2.285,68 0.196,69 1.629,70 0.355,71 2,72 7.07,73 9.831,74 0.217,75 1.166,76 0.046,77 0.549,78 0.054,79 3.992,80 1.556,81 0.05,82 0.3,83 6.711,84 3.992,85 3.992,88 48.044,90 1.937,91 1.511,92 0.942,93 0.97,94 -0.068,95 0.121,96 0.071,97 3.58,98 14.15,99 16.812,100 -0.117,101 0.166,102 -0.342,103 19.624,104 0.815,105 9,106 0.132,107 0.528,108 3.783,109 3.837,110 3.648,113 2,114 2,115 4.409,116 2.95,117 0.017,118 1.283,119 1.025,120 1.22,121 3,122 1.039,123 0.333,124 -0.156,125 -0.173,126 -0.143,130 3,132 99.962,133 10.861,134 6.409,135 5.9,136 4.003,137 4.409,138 0.118,139 2.95,143 1.396,144 3.864,145 -0.065,146 -0.203,147 10.162,148 13,149 11,150 6,151 3.807,152 3,153 2.01,154 1,155 0.788,156 6,157 6.451,158 31.495,159 5.372,160 8.771,161 4.143,162 57.132,163 0.892,164 1.439,165 3.973,166 3.897,167 3.7,168 158.678,169 1.403,170 1.336,171 0.98,173 1.407,174 0.063,175 1.334,176 1.236,177 0.595,178 0.041,179 3.677,180 3.639,181 3.861,182 244.099,183 26.593,184 0.067,185 4.318,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.318,195 95.34,196 120.64,197 27.113,198 25.818,199 27.548,200 3,201 0.625,202 -0.181,203 5.474,204 1.023,205 7.542,206 8.824,207 3.738,208 5,209 2.81,210 5,211 99.663,212 56.857,213 2.81,214 4.868,215 0.467,216 0.087,217 1.208,218 0.604,219 1.083,220 7.431,221 1,222 32.22,223 11.549,224 64.748,225 0.4,226 1.161,227 0.951,228 0.009,229 3,230 0.011,232 0.444,233 0.444,234 0.919,235 0.919,236 6.314,237 6.992,238 -0.161,239 1.775,240 -0.005,241 9.578,242 10.725,243 12.694,244 75.898,245 8.538,246 75.898,247 5.892,248 5.892,249 3.796,250 0.988,251 5.707,252 7.843,253 9.947,254 -0.096,255 0.797,256 2.567,257 0.9,258 2.567,259 91.37,260 1.075,261 13.162,262 14.16,263 15.247,264 16.282,265 18.172,266 174.59,268 6.391,269 19,272 13.65,273 33.571,274 0.789,275 19.553,276 113.989,277 113.989,278 3.584,279 4.425,280 4.934,281 4.205,282 7.053,283 6.704,284 8.337,285 9.655,286 9.045,287 10.996,288 12.357,289 3.584,290 1,291 1.094,292 46.7,293 2,294 1,295 1,296 46.613,297 81.77,298 28.045,299 11.611,300 0.855,301 6.157,302 8,303 1.372,304 3.776,305 2.031,306 0.022,307 6.7,308 2.744,309 6,310 0.772,311 1,312 2.104,313 -0.061,314 0.313,315 484.547,316 8.866,317 1.127,318 18.654,319 20.418,320 12.049,321 22.192,322 23.973,323 25.761,324 27.555,325 0.119,326 20.237,327 12.542,328 1.913,329 4.347,330 14.705,331 15.699,332 12.16,333 8.965,334 9.587,335 3.047,336 4.658,337 9.383,338 3.569,339 7.257,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 6.37,357 114,358 9.803,359 0.804,360 0.597,361 5.409,362 21,364 5.566,365 3.408,366 4.349,367 7.944,368 2.444,369 1.395,370 4.904,371 1.014,372 6,373 3.816,374 0.83,375 322.514,376 5,377 1.687,378 3.768,379 14.197,380 95.275,381 7.722,382 0.48,383 3.886,384 3.998,385 3.503,386 3.436,387 5.063,388 3.383,389 4.372,390 4.536,391 3.801,392 3.779,393 5.501,394 3.682,395 4.635,396 4.867,397 3.781,398 3.867,399 5.712,400 3.734,401 4.592,402 4.828,403 7.319} {0 CHEMBL413733,1 3.845,2 2.473,3 3.373,4 2.473,5 3.373,6 3.399,7 5.438,8 7.19,9 7.19,11 0.693,12 0.269,13 1.371,14 1.89,15 2.359,16 1.087,17 2,18 2.138,19 5.209,20 12.576,21 15.321,22 18.069,23 19.513,24 20.821,25 0.041,26 0.007,27 0.589,30 3,31 3,33 2.071,34 0.051,41 3.284,42 5.184,43 7.255,44 9.38,45 11.527,46 13.682,47 15.842,48 11.22,49 0.216,50 0.562,51 2.305,52 1.593,53 3.334,54 4.933,55 6.462,56 7.957,57 9.434,58 10.902,59 0.184,60 3,61 1.259,62 1.83,63 0.534,64 1.435,65 0.981,66 39.4,67 1.707,68 0.147,69 1.557,70 0.327,71 2,72 7.07,73 9.831,74 0.262,75 1.086,76 0.043,77 0.559,78 0.01,79 3.992,80 1.556,81 0.058,82 0.31,83 4.385,84 3.992,85 3.992,88 48.044,89 2,90 1.829,91 1.233,92 0.944,93 0.91,94 -0.124,95 0.103,96 0.059,97 3.775,98 14.15,99 16.812,100 -0.118,101 0.138,102 -0.471,103 12.282,104 0.65,105 5,106 0.128,107 0.592,108 3.724,109 3.758,110 3.603,113 2,114 2,115 4.413,116 2.95,117 0.02,118 1.241,119 1.042,120 1.236,121 3,122 1.201,123 0.396,124 -0.127,125 -0.173,126 -0.135,130 3,132 99.962,133 10.893,134 6.413,135 5.9,136 4,137 4.413,138 0.14,139 2.95,143 1.328,144 3.861,145 -0.078,146 -0.234,147 7.123,148 13,149 11,150 2,151 3.807,152 3,153 1.784,154 0.6,155 0.893,156 2,157 6.52,158 21.357,159 5.372,160 8.522,161 3.911,162 46.994,163 0.911,164 1.473,165 3.971,166 3.896,167 3.627,168 158.678,169 1.427,170 1.347,171 0.8,173 1.432,174 0.043,175 0.986,176 1.353,177 0.447,178 0.032,179 3.627,180 3.637,181 3.893,182 149.931,183 16.63,184 0.015,185 4.318,186 3,187 1,188 1,189 32.22,190 48.044,191 106.104,192 158.678,193 158.678,194 4.318,195 95.34,196 120.64,197 16.84,198 14.483,199 16.278,200 1,201 0.668,202 -0.015,203 5.474,204 0.972,205 7.539,206 8.778,207 3.667,208 1,209 2.813,210 1,211 99.663,212 56.857,213 2.813,214 0.547,215 0.461,216 0.105,217 1.35,218 0.725,219 0.701,220 7.431,221 1,222 32.22,223 11.546,224 64.748,225 0.4,226 0.796,227 0.988,228 0.012,229 2,230 0.011,232 0.364,233 0.364,234 0.928,235 0.928,236 4.314,237 6.992,238 0.236,239 1.663,240 -0.016,241 9.573,242 10.697,243 12.676,244 60.744,245 8.219,246 60.744,247 5.896,248 5.896,249 3.799,250 1.024,251 5.707,252 7.843,253 9.947,254 -0.216,255 0.833,256 2.557,257 0.9,258 2.557,259 67.828,260 1.168,261 13.156,262 14.161,263 15.245,264 16.283,265 18.015,266 135.037,268 6.427,269 15,272 13.644,273 33.571,274 0.842,275 13.006,276 103.851,277 103.851,278 2.633,279 4.376,280 4.905,281 4.205,282 6.984,283 6.674,284 8.287,285 9.618,286 9.035,287 10.969,288 12.337,289 2.633,291 1.196,292 39.4,294 1,295 1,296 46.823,297 71.632,298 17.907,299 11.605,300 0.858,301 6.187,302 8,303 1.12,304 3.336,305 2.03,306 0.028,307 9.1,308 1.744,309 3,310 0.816,311 1,312 1.519,313 -0.059,314 0.307,315 380.24,316 6.866,317 0.823,318 18.648,319 20.414,320 12.05,321 22.189,322 23.972,323 25.76,324 27.554,325 0.165,326 11.487,327 9.25,328 1.475,329 4.346,330 14.693,331 15.693,332 6.846,333 5.067,334 5.4,335 2.316,336 4.658,337 5.487,338 3.443,339 4.89,340 1,341 1,342 1,343 1,344 1,345 2,346 2,347 1,348 1,349 1,350 1,351 2,352 1,353 1,354 6.494,355 6.476,356 4.955,357 70,358 5.724,359 0.744,360 0.657,361 3.165,362 13,364 5.566,365 3.194,366 3.296,367 8.133,368 2.633,369 1.137,370 4.903,371 0.757,372 6,373 3.494,374 1,375 228.345,376 2,377 1.841,378 2.078,379 4.318,380 76.717,381 8.829,382 0.571,383 3.615,384 3.709,385 3.352,386 3.178,387 4.92,388 3.15,389 4.036,390 4.162,391 3.673,392 3.5,393 5.338,394 3.442,395 4.245,396 4.422,397 3.648,398 3.567,399 5.536,400 3.481,401 4.181,402 4.362,403 6.051} {0 CHEMBL415533,1 4.21,2 2.828,3 3.801,4 2.828,5 3.801,6 3.838,7 6.052,8 8.696,9 8.696,10 1,11 14.528,12 0.282,13 1.458,14 1.968,15 2.806,16 0.938,17 1,18 2.266,19 5.552,20 13.018,21 15.763,22 18.509,23 19.917,24 21.258,25 -0.066,26 -0.008,28 1,29 1,30 1,31 1,32 73.622,34 0.032,35 1,36 1,37 1,38 1,39 1.817,40 6.054,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.196,50 0.707,51 2.95,59 0.162,60 2,61 0.902,62 1.883,63 0.125,64 1.51,65 0.884,66 43.9,67 1.462,68 0.119,69 1.531,70 0.295,72 7.472,73 10.264,74 0.315,75 0.876,76 -0.064,77 0.574,78 -0.077,79 4.029,80 2.667,81 0.083,82 0.323,83 4.695,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.897,92 1.081,93 0.684,94 0.124,95 0.087,96 0.048,97 3.989,98 14.512,99 17.2,100 0.115,101 0.003,102 -0.66,103 13.632,104 0.664,105 5,106 0.126,107 0.585,108 3.924,109 3.952,110 3.85,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.026,118 0.962,119 0.824,120 0.849,121 2,122 0.278,123 0.49,124 0.141,125 0.103,126 0.086,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.114,134 5.806,135 2.993,136 4.07,137 3.806,138 0.062,139 1.497,140 2.398,141 4.727,142 6.783,143 0.988,144 3.492,145 0.11,146 0.021,147 7.61,148 15,149 16,150 2,151 4,152 3.392,153 1.847,154 0.6,155 0.994,157 6.769,158 25.197,159 6.486,160 9.386,161 4.211,162 22.152,163 0.957,164 1.539,165 4.032,166 3.941,167 3.602,168 109.467,169 1.453,170 1.445,171 0.8,172 1,173 1.456,174 -0.185,175 1.186,176 1.51,177 0.232,178 0.026,179 3.848,180 3.734,181 5.128,182 176.567,183 17.963,184 -0.216,185 4.342,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.342,195 71.33,196 71.33,197 17.054,198 17.816,199 20.543,200 2,201 0.644,202 -0.127,203 6.033,204 0.838,205 8.157,206 9.365,207 3.629,209 3.046,211 137.139,212 113.454,213 3.046,215 0.458,216 0.185,217 1.293,218 0.696,219 0.897,220 7.434,223 11.875,224 86.977,225 0.596,226 0.71,227 1.205,228 0.015,229 6,230 0.019,231 3.773,232 0.232,233 0.232,234 0.957,235 0.957,236 4.505,237 7.029,238 -0.226,239 1.72,240 -0.132,241 10.241,242 11.358,243 13.396,244 62.787,246 62.787,247 6.234,248 6.234,249 3.867,250 1.15,251 6.066,252 8.215,253 10.328,254 0.021,255 0.656,256 2.95,257 0.93,258 2.95,259 50.29,260 0.931,261 13.525,262 14.547,263 15.621,264 16.665,265 8.454,266 88.094,268 6.442,269 30,270 2,271 17.222,272 14.402,273 37.905,274 0.867,275 15.272,276 133.707,277 133.707,278 3.713,279 4.626,280 5.098,281 4.527,282 7.245,283 6.922,284 8.57,285 9.923,286 9.325,287 11.296,288 12.683,289 3.713,291 1.053,292 43.9,296 53.561,297 133.707,298 14.473,299 12.32,300 0.901,301 6.262,302 12,303 1.15,304 3.603,305 2.028,306 0.025,307 4.9,308 2.186,309 4,310 0.648,311 4,312 1.293,313 0.049,314 0.305,315 431.512,316 7.07,317 1.23,318 18.994,319 20.765,320 12.435,321 22.543,322 24.326,323 26.114,324 27.906,325 0.056,326 15.961,327 10.913,328 1.837,329 4.96,330 15.462,331 16.489,332 9.406,333 7.262,334 8.059,335 2.13,336 4.71,337 7.417,338 3.45,339 5.684,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.186,357 88,358 7.918,359 0.795,360 0.6,361 4.614,362 18,364 5.691,365 3.325,366 3.31,367 8.043,368 2.543,369 1.077,370 4.821,371 0.843,372 4,373 4.183,374 1,375 281.433,376 2,377 1.531,378 2.893,379 8.367,380 92.19,381 7.57,382 0.458,383 3.79,384 3.902,385 3.348,386 3.339,387 5.038,388 3.318,389 4.237,390 4.399,391 3.641,392 3.679,393 5.439,394 3.64,395 4.43,396 4.598,397 3.639,398 3.782,399 5.733,400 3.705,401 4.518,402 4.74,403 5.602} {0 CHEMBL453044,1 4.169,2 2.789,3 3.72,4 2.789,5 3.72,6 3.792,7 6.021,8 8.55,9 8.55,10 3,11 38.07,12 0.271,13 1.428,14 1.966,15 2.779,16 0.925,17 1,18 2.263,19 5.252,20 12.946,21 15.686,22 18.427,23 19.816,24 21.172,25 -0.046,26 0.073,28 3,29 1,30 1,31 1,32 135.758,34 0.012,35 1,36 1,37 1,38 2,39 1.815,40 6.039,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.209,50 0.763,51 2.653,59 0.176,60 2,61 0.963,62 1.849,63 0.136,64 1.506,65 0.965,66 42.9,67 1.501,68 0.139,69 1.525,70 0.322,72 7.387,73 10.193,74 0.286,75 0.892,76 -0.056,77 0.57,78 -0.082,79 4.029,80 2.444,81 0.084,82 0.326,83 4.245,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.848,92 1.058,93 0.613,94 0.042,95 0.1,96 0.06,97 3.933,98 14.402,99 17.095,100 0.116,101 -0.047,102 -0.641,103 12.328,104 0.65,105 5,106 0.127,107 0.609,108 3.87,109 3.876,110 3.816,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.97,119 1.008,120 0.77,121 2,122 0.378,123 0.455,124 0.12,125 0.026,126 0.027,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.778,134 5.806,135 2.993,136 4.065,137 3.806,138 0.068,139 1.497,140 3.045,141 5.283,142 7.261,143 0.792,144 3.489,145 0.081,146 0.074,147 7.154,148 14,149 14,150 1,151 3.907,152 3.322,153 1.843,154 0.6,155 0.922,157 6.549,158 16.372,159 5.7,160 8.853,161 4.204,162 50.244,163 0.974,164 1.514,165 4.026,166 3.932,167 3.593,168 109.467,169 1.446,170 1.4,171 0.8,172 1,173 1.446,174 -0.167,175 0.902,176 1.461,177 0.136,178 0.03,179 3.862,180 3.727,181 4.843,182 137.218,183 15.314,184 -0.223,185 4.341,186 2,189 31.278,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 99.57,197 13.563,198 14.629,199 16.225,200 2,201 0.672,202 -0.028,203 5.91,204 0.994,205 8.031,206 9.209,207 3.621,209 3,211 124.009,212 91.499,213 3,215 0.459,216 0.148,217 1.274,218 0.667,219 0.745,220 7.434,222 31.278,223 11.761,224 70.66,225 0.489,226 0.479,227 1.041,228 0.014,229 5,230 0.019,231 1.828,232 0.136,233 0.136,234 0.974,235 0.974,236 4.397,237 6.752,238 -0.288,239 1.705,240 -0.134,241 10.105,242 11.199,243 13.228,244 60.864,246 60.864,247 6.197,248 6.197,249 3.962,250 1.086,251 5.969,252 8.132,253 10.25,254 0.059,255 0.672,256 2.755,257 0.936,258 2.755,259 50.29,260 0.902,261 13.443,262 14.47,263 15.54,264 16.586,265 8.418,268 6.34,269 21,270 1,271 8.396,272 14.231,273 37.905,274 0.907,275 13.66,276 139.843,277 139.843,278 3.688,279 4.546,280 5.008,281 4.369,282 7.145,283 6.815,284 8.469,285 9.822,286 9.211,287 11.197,288 12.588,289 3.688,291 0.906,292 40,294 1,295 1,296 53.389,297 108.565,298 14.473,299 12.168,300 0.909,301 6.153,302 9,303 0.945,304 3.497,305 1.883,306 0.023,307 5.7,308 1.769,309 2,310 0.644,311 4,312 1.176,313 0.034,314 0.302,315 390.564,316 7.073,317 1.303,318 18.923,319 20.699,320 12.359,321 22.481,322 24.268,323 26.059,324 27.852,325 0.112,326 16.461,327 10.095,328 1.814,329 4.296,330 15.277,331 16.298,332 6.99,333 5.475,334 6.45,335 2.381,336 4.625,337 5.699,338 3.439,339 5.217,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.108,357 74,358 6.052,359 0.727,360 0.636,361 3.536,362 14,364 5.546,365 3.354,366 3.496,367 8.103,368 2.603,369 0.917,370 4.819,371 0.747,372 3,373 4.179,374 1,375 234.349,376 2,377 1.739,378 2.068,379 4.278,380 86.106,381 8.639,382 0.455,383 3.654,384 3.749,385 3.383,386 3.257,387 4.938,388 3.216,389 4.079,390 4.213,391 3.646,392 3.585,393 5.334,394 3.528,395 4.231,396 4.389,397 3.527,398 3.58,399 5.599,400 3.503,401 4.28,402 4.475,403 4.646} {0 CHEMBL454194,1 4.29,2 2.903,3 3.942,4 2.903,5 3.942,6 3.864,7 6.125,8 8.914,9 8.914,10 1,11 14.528,12 0.275,13 1.453,14 1.958,15 2.8,16 0.937,17 1,18 2.289,19 6.257,20 13.194,21 15.952,22 18.711,23 20.118,24 21.471,25 -0.095,26 0.119,28 1,29 1,30 1,31 1,32 77.94,34 0.009,35 1,36 1,37 1,38 1,39 1.782,40 5.838,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.2,50 0.732,51 2.965,59 0.169,60 2,61 0.753,62 1.883,63 0.12,64 1.51,65 0.914,66 44.7,67 1.455,68 0.128,69 1.514,70 0.305,72 7.623,73 10.427,74 0.333,75 0.792,76 -0.089,77 0.582,78 -0.142,79 4.031,80 3.333,81 0.098,82 0.334,83 4.99,84 4.031,85 4.031,86 1,87 1,88 16.372,89 1,90 1.897,92 1.141,93 0.633,94 0.187,95 0.096,96 0.05,97 4.088,98 14.676,99 17.384,100 0.165,101 -0.043,102 -0.822,103 9.275,104 0.718,105 5,106 0.123,107 0.617,108 3.914,109 3.928,110 3.848,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.989,119 0.638,120 0.646,121 2,122 0.337,123 0.527,124 0.116,125 0.121,126 0.076,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.128,134 5.806,135 2.993,136 4.067,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.686,144 3.511,145 0.146,146 0.11,147 8.194,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.992,157 6.837,158 16.372,159 6.605,160 9.504,161 4.49,162 25.967,163 0.966,164 1.558,165 4.03,166 3.94,167 3.6,168 109.467,169 1.457,170 1.385,171 0.8,172 1,173 1.474,174 -0.07,175 0.819,176 1.555,177 0.178,178 0.027,179 3.85,180 3.873,181 5.137,182 129.482,183 17.546,184 -0.146,185 4.347,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.347,195 71.33,196 71.33,197 19.636,198 16.206,199 19.526,200 2,201 0.698,202 0.034,203 5.993,204 0.777,205 8.111,206 9.322,207 3.626,209 3.255,211 127.663,212 95.153,213 3.255,215 0.456,216 0.25,217 1.281,218 0.667,219 0.885,220 7.434,223 12.014,224 81.316,225 0.685,226 0.651,227 1.029,228 0.015,229 6,230 0.019,231 1.8,232 0.125,233 0.125,234 0.976,235 0.976,236 4.796,237 7.031,238 -0.258,239 1.718,240 -0.092,241 10.192,242 11.309,243 13.342,244 67.877,246 67.877,247 7.531,248 7.531,249 3.962,250 1.076,251 6.217,252 8.379,253 10.504,254 0.073,255 0.642,256 2.986,257 0.934,258 2.986,259 50.29,260 0.902,261 13.712,262 14.744,263 15.821,264 16.873,265 8.454,266 91.961,268 6.504,269 41,270 1,271 8.396,272 14.342,273 116.202,274 0.876,275 17.239,276 197.518,277 197.518,278 3.78,279 4.683,280 5.138,281 4.663,282 7.313,283 6.999,284 8.651,285 10.016,286 9.434,287 11.399,288 12.797,289 3.78,291 0.934,292 36.8,296 64.571,297 119.221,298 14.473,299 12.266,300 0.905,301 6.287,302 11,303 1.087,304 3.658,305 1.98,306 0.028,307 5.3,308 1.959,309 3,310 0.646,311 4,312 1.457,313 0.087,314 0.301,315 448.239,316 7.62,317 1.19,318 19.197,319 20.975,320 12.622,321 22.759,322 24.546,323 26.337,324 28.131,325 0.074,326 15.686,327 11.583,328 1.833,329 4.967,330 15.401,331 16.424,332 7.705,333 5.91,334 6.836,335 2.279,336 4.815,337 5.547,338 3.449,339 4.947,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.759,357 95,358 4.557,359 0.54,360 0.67,361 3.386,362 14,364 5.804,365 3.489,366 3.951,367 8.183,368 2.683,369 0.918,370 5.034,371 0.745,372 3,373 4.205,374 1,375 312.646,376 3,377 1.786,378 3.735,379 13.951,380 96.759,381 9.611,382 0.44,383 3.738,384 3.828,385 3.497,386 3.338,387 5.045,388 3.323,389 4.172,390 4.298,391 3.861,392 3.694,393 5.477,394 3.662,395 4.391,396 4.526,397 4.029,398 3.816,399 5.817,400 3.74,401 4.411,402 4.593,403 4.672} {0 CHEMBL454599,1 4.169,2 2.789,3 3.72,4 2.789,5 3.72,6 3.756,7 6.021,8 8.55,9 8.55,10 2,11 27.657,12 0.272,13 1.428,14 1.966,15 2.694,16 0.921,17 1,18 2.263,19 5.252,20 12.946,21 15.686,22 18.427,23 19.816,24 21.172,25 -0.078,26 0.079,28 2,29 2,30 1,31 1,32 135.758,34 0.008,35 1,36 1,37 1,38 2,39 1.816,40 6.046,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.209,50 0.757,51 2.653,59 0.181,60 2,61 0.9,62 1.838,63 0.136,64 1.506,65 0.958,66 42.9,67 1.501,68 0.139,69 1.525,70 0.319,72 7.387,73 10.193,74 0.286,75 0.872,76 -0.077,77 0.57,78 -0.113,79 4.029,80 2.444,81 0.084,82 0.326,83 4.245,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.833,92 1.087,93 0.707,94 0.101,95 0.104,96 0.06,97 3.933,98 14.402,99 17.095,100 0.079,101 -0.041,102 -0.633,103 11.736,104 0.656,105 5,106 0.127,107 0.612,108 3.866,109 3.87,110 3.814,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.948,119 0.931,120 0.804,121 2,122 0.378,123 0.455,124 0.143,125 0.091,126 0.048,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.782,134 5.806,135 2.993,136 4.064,137 3.806,138 0.068,139 1.497,140 3.045,141 5.283,142 7.261,143 0.72,144 3.489,145 0.045,146 0.148,147 7.154,148 14,149 14,150 1,151 3.907,152 3.322,153 1.837,154 0.6,155 0.917,157 6.549,158 16.372,159 5.715,160 8.853,161 4.206,162 48.417,163 0.974,164 1.514,165 4.025,166 3.931,167 3.594,168 109.467,169 1.446,170 1.397,171 0.8,172 1,173 1.447,174 -0.19,175 0.896,176 1.461,177 0.136,178 0.029,179 3.863,180 3.727,181 4.847,182 148.989,183 15.3,184 -0.194,185 4.341,186 2,189 31.278,190 16.372,191 60.128,192 109.467,193 107.568,194 4.341,195 71.33,196 99.57,197 15.873,198 14.036,199 15.47,200 2,201 0.672,202 -0.032,203 5.826,204 0.812,205 7.914,206 9.094,207 3.622,209 3,211 125.836,212 93.326,213 3,215 0.459,216 0.148,217 1.274,218 0.667,219 0.725,220 7.434,222 31.278,223 11.761,224 70.66,225 0.489,226 0.5,227 1.172,228 0.014,229 6,230 0.019,231 1.828,232 0.136,233 0.136,234 0.974,235 0.974,236 4.381,237 6.752,238 -0.299,239 1.702,240 -0.129,241 9.955,242 11.046,243 13.039,244 60.864,246 60.864,247 6.197,248 6.197,249 3.96,250 1.107,251 5.969,252 8.132,253 10.25,254 0.078,255 0.672,256 2.755,257 0.936,258 2.755,259 50.29,260 0.883,261 13.443,262 14.47,263 15.54,264 16.586,265 8.418,268 6.34,269 21,270 1,271 8.396,272 14.021,273 37.905,274 0.902,275 13.773,276 139.843,277 139.843,278 3.688,279 4.546,280 5.008,281 4.369,282 7.145,283 6.815,284 8.469,285 9.822,286 9.211,287 11.197,288 12.588,289 3.688,291 0.906,292 40,294 1,295 1,296 51.094,297 108.565,298 14.473,299 11.987,300 0.909,301 6.153,302 10,303 0.942,304 3.497,305 1.883,306 0.023,307 5.7,308 1.783,309 2,310 0.644,311 4,312 1.15,313 -0.005,314 0.302,315 390.564,316 7.023,317 1.3,318 18.923,319 20.699,320 12.359,321 22.481,322 24.268,323 26.059,324 27.852,325 0.112,326 13.148,327 10.095,328 1.814,329 4.296,330 15.055,331 16.058,332 7.107,333 5.617,334 6.435,335 2.381,336 4.635,337 5.684,338 3.437,339 5.201,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.241,357 74,358 6.052,359 0.727,360 0.636,361 3.536,362 14,364 5.546,365 3.371,366 3.656,367 8.103,368 2.603,369 1.174,370 4.818,371 0.749,372 3,373 4.179,374 1,375 234.349,376 1,377 1.739,378 2.36,379 5.568,380 85.983,381 8.639,382 0.455,383 3.654,384 3.749,385 3.383,386 3.257,387 4.938,388 3.216,389 4.079,390 4.213,391 3.685,392 3.596,393 5.334,394 3.532,395 4.233,396 4.389,397 3.592,398 3.588,399 5.591,400 3.502,401 4.25,402 4.441,403 4.588} {0 CHEMBL460671,1 4.323,2 2.936,3 3.98,4 2.936,5 3.98,6 3.896,7 6.145,8 9.088,9 9.088,10 1,11 14.528,12 0.274,13 1.437,14 1.942,15 2.821,16 0.947,17 1,18 2.269,19 5.17,20 13.245,21 16.011,22 18.776,23 20.186,24 21.544,25 -0.13,26 0.135,28 1,29 1,30 1,31 1,32 143.794,33 0.86,34 0.01,35 1,36 1,37 1,38 2,39 1.817,40 6.058,41 1.94,42 2.496,43 3.19,44 3.95,45 4.738,46 5.537,47 6.341,48 4.713,49 0.209,50 0.876,51 3.064,59 0.155,60 2,61 0.919,62 1.883,63 0.175,64 1.519,65 0.87,66 44.2,67 1.352,68 0.111,69 1.535,70 0.29,72 7.652,73 10.469,74 0.335,75 0.879,76 -0.104,77 0.579,78 -0.177,79 4.034,80 3.111,81 0.084,82 0.336,83 4.076,84 4.034,85 4.034,86 1,87 1,88 16.372,89 2,90 1.897,92 1.177,93 0.587,94 0.12,95 0.085,96 0.047,97 4.164,98 14.727,99 17.444,100 0.115,101 -0.063,102 -0.677,103 14.633,104 0.689,105 5,106 0.119,107 0.607,108 3.967,109 3.992,110 3.876,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.024,118 0.973,119 0.855,120 0.814,121 2,122 0.273,123 0.456,124 0.118,125 0.08,126 0.062,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.365,134 5.806,135 2.993,136 4.076,137 3.806,138 0.055,139 1.497,140 3.045,141 5.352,142 7.38,143 0.866,144 3.502,145 0.15,146 0.133,147 7.511,148 15,149 16,150 3,151 4,152 3.392,153 1.847,154 0.6,155 0.99,156 2,157 6.992,158 23.499,159 6.848,160 10.076,161 4.274,162 34.522,163 0.962,164 1.544,165 4.044,166 3.958,167 3.616,168 120.467,169 1.477,170 1.448,171 0.8,172 1,173 1.479,174 -0.094,175 0.929,176 1.44,177 0.204,178 0.025,179 3.868,180 3.935,181 5.334,182 176.567,183 19.5,184 -0.134,185 4.361,186 2,190 16.372,191 60.128,192 120.467,193 118.568,194 4.361,195 80.56,196 80.56,197 19.036,198 18.206,199 20.212,200 2,201 0.654,202 -0.014,203 6.197,204 0.85,205 8.357,206 9.566,207 3.64,208 1,209 3.304,210 1,211 127.663,212 95.153,213 3.304,214 1.493,215 0.447,216 0.129,217 1.29,218 0.66,219 0.931,220 7.434,221 1,223 12.057,224 82.744,225 0.609,226 0.576,227 1.107,228 0.014,229 8,230 0.018,231 1.83,232 0.204,233 0.204,234 0.962,235 0.962,236 5.215,237 7.034,238 -0.211,239 1.718,240 -0.061,241 10.471,242 11.591,243 13.66,244 67.56,246 67.56,247 8.16,248 8.16,249 3.917,250 1.06,251 6.275,252 8.477,253 10.633,254 0.063,255 0.709,256 2.988,257 0.954,258 2.988,259 84.832,260 0.903,261 13.88,262 14.925,263 16.014,264 17.078,265 8.485,266 72.859,268 6.651,269 21,270 1,271 8.396,272 14.683,273 37.905,274 0.894,275 17.22,276 127.776,277 127.776,278 4.282,279 4.755,280 5.244,281 4.663,282 7.357,283 7.033,284 8.694,285 10.061,286 9.47,287 11.448,288 12.851,289 4.282,291 1.043,292 41.9,293 2,296 56.178,297 127.776,298 21.6,299 12.576,300 0.905,301 6.529,302 13,303 1.196,304 3.694,305 1.994,306 0.026,307 4.7,308 2.388,309 3,310 0.636,311 4,312 1.613,313 0.037,314 0.29,315 436.581,316 7.833,317 1.323,318 19.329,319 21.119,320 12.778,321 22.915,322 24.715,323 26.519,324 28.326,325 0.036,326 16.846,327 11.72,328 1.891,329 4.967,330 15.754,331 16.798,332 9.906,333 7.228,334 8.274,335 2.671,336 4.808,337 7.574,338 3.47,339 6.233,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.737,357 103,358 7.953,359 0.745,360 0.622,361 4.618,362 18,364 5.961,365 3.419,366 3.981,367 8.007,368 2.507,369 1.163,370 4.865,371 0.921,372 5,373 4.404,374 1,375 292.433,376 3,377 1.571,378 2.465,379 6.074,380 96.921,381 7.87,382 0.407,383 3.869,384 3.968,385 3.469,386 3.405,387 5.096,388 3.402,389 4.353,390 4.496,391 3.794,392 3.774,393 5.544,394 3.757,395 4.544,396 4.711,397 3.761,398 3.859,399 5.813,400 3.798,401 4.554,402 4.749,403 5.194} {0 CHEMBL460672,1 4.319,2 2.929,3 3.972,4 2.929,5 3.972,6 3.892,7 6.15,8 9.114,9 9.114,10 1,11 14.528,12 0.268,13 1.454,14 1.962,15 2.821,16 0.948,17 1,18 2.254,19 4.675,20 13.274,21 16.059,22 18.843,23 20.26,24 21.629,25 -0.118,26 0.065,28 1,29 1,30 1,31 1,32 65.963,34 0.021,35 1,36 1,37 1,38 1,39 1.856,40 4.752,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.215,50 0.672,51 3.212,59 0.16,60 2,61 0.911,62 1.883,63 0.115,64 1.523,65 0.888,66 45.2,67 1.386,68 0.068,69 1.551,70 0.296,72 7.644,73 10.479,74 0.345,75 0.894,76 -0.097,77 0.58,78 -0.144,79 4.085,80 2.889,81 0.08,82 0.342,83 3.519,84 4.085,85 4.085,86 1,87 1,88 16.372,89 1,90 1.897,92 1.138,93 0.777,94 0.022,95 0.088,96 0.049,97 4.227,98 14.764,99 17.499,100 0.055,101 -0.001,102 0.288,103 14.239,104 0.72,105 3,106 0.116,107 0.564,108 3.945,109 3.978,110 3.857,111 3,112 1,113 1,114 1,115 3.806,116 1.497,117 0.025,118 0.953,119 0.836,120 0.943,121 2,122 0.255,123 0.453,124 0.136,125 0.086,126 0.058,127 1,128 6,129 3,130 2,131 3,132 57.278,133 23.663,134 5.806,135 2.993,136 4.096,137 3.806,138 0.058,139 1.497,140 2.398,141 4.727,142 6.783,143 0.896,144 3.657,145 0.024,146 0.104,147 6.892,148 15,149 16,150 3,151 4,152 3.392,153 1.847,154 0.6,155 0.968,156 2,157 7.335,158 21.441,159 6.429,160 10.286,161 4.212,162 30.406,163 0.953,164 1.56,165 4.065,166 3.99,167 3.607,168 109.467,169 1.478,170 1.471,171 0.87,172 1,173 1.481,174 -0.117,175 0.888,176 1.459,177 0.256,178 0.028,179 3.851,180 3.835,181 5.597,182 176.567,183 20.798,184 -0.121,185 4.469,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.469,195 71.33,196 71.33,197 19.171,198 19.966,199 22.104,200 2,201 0.652,202 -0.006,203 6.275,204 0.955,205 8.52,206 9.766,207 3.636,208 2,209 3.237,210 2,211 127.663,212 95.153,213 3.237,214 1.59,215 0.445,216 0.133,217 1.281,218 0.667,219 0.931,220 7.433,223 12.075,224 90.162,225 0.592,226 0.741,227 1.131,228 0.01,229 7,230 0.023,231 1.858,232 0.208,233 0.208,234 0.961,235 0.961,236 5.151,237 7.085,238 -0.176,239 1.718,240 -0.078,241 10.74,242 11.907,243 14.106,244 63.953,246 63.953,247 7.605,248 7.605,249 3.892,250 1.075,251 6.293,252 8.542,253 10.758,254 0.067,255 0.642,256 2.957,257 0.965,258 2.957,259 50.29,260 0.911,261 14.107,262 15.194,263 16.318,264 17.423,265 8.508,266 129.881,268 7.012,269 21,270 1,271 8.396,272 15.204,273 28.429,274 0.863,275 17.283,276 123.66,277 123.66,278 4.735,279 4.75,280 5.257,281 4.649,282 7.349,283 7.026,284 8.694,285 10.069,286 9.472,287 11.466,288 12.881,289 4.735,290 0.5,291 1.049,292 42.9,296 55.285,297 123.66,298 19.542,299 12.965,300 0.895,301 6.711,302 11,303 1.33,304 3.536,305 2.082,306 0.025,307 4.8,308 2.394,309 4,310 0.614,311 4,312 1.958,313 -0.024,314 0.286,315 421.465,316 7.699,317 1.278,318 19.539,319 21.37,320 12.973,321 23.208,322 25.053,323 26.903,324 28.758,325 0.083,326 17.869,327 10.75,328 1.688,329 4.967,330 16.337,331 17.455,332 10.868,333 7.91,334 9.597,335 2.906,336 4.704,337 8.004,338 3.486,339 6.246,348 2,349 3,351 1,353 2,354 7.426,355 6.493,356 5.774,357 95,358 7.983,359 0.768,360 0.602,361 4.721,362 18,364 5.973,365 3.412,366 4.138,367 7.965,368 2.465,369 1.143,370 4.82,371 0.916,372 5,373 4.656,374 1,375 281.433,376 3,377 1.523,378 2.967,379 8.805,380 94.67,381 7.676,382 0.423,383 3.834,384 3.941,385 3.416,386 3.408,387 5.043,388 3.388,389 4.319,390 4.472,391 3.747,392 3.797,393 5.47,394 3.757,395 4.558,396 4.731,397 3.797,398 3.93,399 5.787,400 3.856,401 4.626,402 4.83,403 4.229} {0 CHEMBL460876,1 4.322,2 2.93,3 3.989,4 2.93,5 3.989,6 3.891,7 6.145,8 9.085,9 9.085,10 1,11 44.448,12 0.286,13 1.459,14 1.957,15 2.815,16 0.937,17 1,18 2.46,19 5.665,20 13.221,21 15.997,22 18.774,23 20.189,24 21.553,25 -0.1,26 -0.038,28 1,29 1,30 1,31 1,32 76.453,34 0.006,35 1,36 1,37 1,38 1,39 1.689,40 5.199,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.711,51 3.001,59 0.145,60 2,61 0.964,62 1.883,63 0.12,64 1.51,65 0.824,66 44.7,67 1.455,68 0.128,69 1.47,70 0.275,72 7.623,73 10.437,74 0.359,75 0.887,76 -0.083,77 0.58,78 -0.124,79 4.041,80 3.111,81 0.092,82 0.331,83 4.64,84 4.041,85 4.041,86 1,87 1,88 16.372,89 1,90 1.897,92 1.124,93 0.58,94 0.062,95 0.078,96 0.042,97 4.091,98 14.708,99 17.436,100 0.262,101 -0.043,102 -1.336,103 10.074,104 0.656,105 5,106 0.123,107 0.625,108 3.922,109 3.945,110 3.837,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.972,119 0.741,120 0.774,121 2,122 0.337,123 0.521,124 -0.034,125 0.02,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.894,134 5.806,135 2.993,136 4.069,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.922,144 3.56,145 0.209,146 0.039,147 7.708,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.065,157 6.856,158 16.372,159 6.868,160 9.541,161 4.817,162 37.208,163 0.966,164 1.559,165 4.031,166 3.937,167 3.6,168 109.467,169 1.457,170 1.419,171 0.8,172 1,173 1.463,174 -0.13,175 0.859,176 1.555,177 0.178,178 0.023,179 3.827,180 3.737,181 5.531,182 129.482,183 16.229,184 -0.16,185 4.376,186 2,190 46.292,191 60.128,192 139.388,193 137.488,194 4.376,195 71.33,196 71.33,197 14.683,198 14.813,199 17.333,200 2,201 0.675,202 -0.092,203 6.093,204 0.893,205 8.236,206 9.445,207 3.627,209 3.047,211 127.663,212 95.153,213 3.047,215 0.456,216 0.191,217 1.281,218 0.667,219 0.883,220 8.206,223 12.028,224 92.557,225 0.685,226 0.651,227 1.137,228 0.014,229 5,230 0.021,231 1.724,232 0.125,233 0.125,234 0.976,235 0.976,236 4.533,237 7.041,238 -0.189,239 1.718,240 -0.106,241 10.352,242 11.477,243 13.558,244 67.877,246 67.877,247 6.262,248 6.262,249 3.889,250 1.121,251 6.217,252 8.395,253 10.547,254 0.033,255 0.603,256 2.951,257 0.934,258 2.951,259 50.29,260 0.966,261 13.804,262 14.858,263 15.951,264 17.022,265 8.419,266 91.961,268 6.517,269 41,270 1,271 8.396,272 14.589,273 37.905,274 0.876,275 15.747,276 130.462,277 130.462,278 5.088,279 4.683,280 5.164,281 4.663,282 7.313,283 6.999,284 8.651,285 10.017,286 9.437,287 11.401,288 12.802,289 5.088,291 0.977,292 36.8,296 102.818,297 130.462,298 14.473,299 12.467,300 0.905,301 6.329,302 11,303 1.063,304 3.613,305 1.991,306 0.023,307 5.3,308 1.959,309 3,310 0.602,311 4,312 1.217,313 0.243,314 0.302,315 411.103,316 6.864,317 1.187,318 19.274,319 21.077,320 12.699,321 22.888,322 24.705,323 26.527,324 28.354,325 0.061,326 14.71,327 11,328 1.833,329 4.961,330 15.666,331 16.718,332 7.081,333 5.645,334 6.43,335 2.011,336 6.493,337 5.525,338 3.443,339 5.178,348 2,349 2,351 1,353 2,354 8.196,355 7.433,356 4.94,357 95,358 5.488,359 0.656,360 0.693,361 3.504,362 14,364 5.75,365 3.439,366 3.201,367 8.507,368 3.007,369 1.027,370 7.427,371 1.003,372 3,373 4.805,374 1,375 234.349,376 2,377 1.786,378 2.817,379 7.937,380 87.582,381 8.746,382 0.44,383 3.747,384 3.845,385 3.41,386 3.27,387 5.125,388 3.29,389 4.184,390 4.319,391 3.738,392 3.598,393 5.597,394 3.615,395 4.408,396 4.563,397 3.771,398 3.677,399 5.922,400 3.675,401 4.439,402 4.626,403 4.78} {0 CHEMBL461078,1 4.29,2 2.903,3 3.942,4 2.903,5 3.942,6 3.875,7 6.125,8 8.914,9 8.914,10 1,11 44.448,12 0.286,13 1.453,14 1.958,15 2.809,16 0.937,17 1,18 2.747,19 5.665,20 13.194,21 15.952,22 18.711,23 20.118,24 21.471,25 -0.099,26 0.108,28 1,29 1,30 1,31 1,32 77.94,34 -0.003,35 1,36 1,37 1,38 1,39 1.711,40 5.401,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.711,51 2.965,59 0.145,60 2,61 0.964,62 1.883,63 0.12,64 1.51,65 0.824,66 44.7,67 1.455,68 0.128,69 1.477,70 0.275,72 7.623,73 10.427,74 0.359,75 0.887,76 -0.07,77 0.582,78 -0.14,79 4.031,80 3.333,81 0.098,82 0.334,83 4.64,84 4.031,85 4.031,86 1,87 1,88 16.372,89 1,90 1.897,92 1.159,93 0.58,94 0.058,95 0.078,96 0.043,97 4.088,98 14.676,99 17.384,100 0.149,101 -0.043,102 -1.128,103 10.074,104 0.652,105 5,106 0.123,107 0.634,108 3.921,109 3.945,110 3.837,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.972,119 0.741,120 0.774,121 2,122 0.337,123 0.527,124 -0.034,125 0.02,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.903,134 5.806,135 2.993,136 4.069,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.818,144 3.509,145 0.192,146 0.146,147 7.708,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.059,157 6.837,158 16.372,159 6.867,160 9.504,161 4.817,162 37.208,163 0.966,164 1.558,165 4.031,166 3.936,167 3.6,168 109.467,169 1.457,170 1.42,171 0.8,172 1,173 1.463,174 -0.124,175 0.718,176 1.555,177 0.178,178 0.023,179 3.827,180 3.873,181 5.126,182 129.482,183 15.915,184 -0.176,185 4.347,186 2,190 46.292,191 60.128,192 139.388,193 137.488,194 4.347,195 71.33,196 71.33,197 14.805,198 14.805,199 17.15,200 2,201 0.675,202 0.079,203 6.083,204 0.889,205 8.202,206 9.402,207 3.627,209 3.255,211 127.663,212 95.153,213 3.255,215 0.456,216 0.191,217 1.281,218 0.667,219 0.881,220 8.24,223 12.014,224 92.557,225 0.685,226 0.651,227 1.131,228 0.015,229 6,230 0.019,231 1.741,232 0.125,233 0.125,234 0.976,235 0.976,236 4.534,237 7.031,238 -0.201,239 1.718,240 0.012,241 10.284,242 11.396,243 13.435,244 67.877,246 67.877,247 7.531,248 7.531,249 3.888,250 1.006,251 6.217,252 8.379,253 10.504,254 0.057,255 0.603,256 2.986,257 0.934,258 2.986,259 50.29,260 0.943,261 13.712,262 14.744,263 15.821,264 16.873,265 8.421,266 91.961,268 6.504,269 41,270 1,271 8.396,272 14.441,273 37.905,274 0.876,275 15.644,276 130.462,277 130.462,278 3.78,279 4.683,280 5.138,281 4.663,282 7.313,283 6.999,284 8.651,285 10.016,286 9.434,287 11.399,288 12.797,289 3.78,291 0.977,292 36.8,296 95.964,297 130.462,298 14.473,299 12.36,300 0.905,301 6.287,302 11,303 1.067,304 3.658,305 1.992,306 0.028,307 5.3,308 1.959,309 2,310 0.602,311 4,312 1.209,313 0.116,314 0.301,315 411.103,316 6.864,317 1.183,318 19.197,319 20.975,320 12.622,321 22.759,322 24.546,323 26.337,324 28.131,325 0.061,326 14.483,327 11.583,328 1.833,329 4.967,330 15.5,331 16.528,332 7.194,333 5.612,334 6.572,335 1.981,336 6.493,337 5.525,338 3.443,339 5.178,348 2,349 2,351 1,353 2,354 8.161,355 7.434,356 4.945,357 95,358 5.488,359 0.656,360 0.693,361 3.504,362 14,364 5.804,365 3.394,366 3.211,367 8.507,368 3.007,369 1.109,370 7.427,371 1.003,372 3,373 4.205,374 1,375 234.349,376 2,377 1.786,378 2.817,379 7.937,380 87.582,381 8.746,382 0.44,383 3.747,384 3.845,385 3.41,386 3.27,387 5.125,388 3.29,389 4.184,390 4.319,391 3.738,392 3.598,393 5.589,394 3.615,395 4.411,396 4.565,397 3.791,398 3.678,399 6.042,400 3.672,401 4.425,402 4.619,403 4.87} {0 CHEMBL461079,1 4.32,2 2.929,3 3.984,4 2.929,5 3.984,6 3.887,7 6.145,8 9.085,9 9.085,10 1,11 14.528,12 0.275,13 1.458,14 1.959,15 2.808,16 0.937,17 1,18 2.291,19 6.257,20 13.219,21 15.993,22 18.767,23 20.181,24 21.543,25 -0.067,26 0.119,28 1,29 1,30 1,31 1,32 77.263,34 0.014,35 1,36 1,37 1,38 1,39 1.778,40 5.803,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.2,50 0.732,51 2.992,59 0.17,60 2,61 0.753,62 1.883,63 0.12,64 1.513,65 0.914,66 44.7,67 1.455,68 0.128,69 1.513,70 0.305,72 7.623,73 10.437,74 0.333,75 0.792,76 -0.097,77 0.58,78 -0.106,79 4.039,80 3.111,81 0.092,82 0.331,83 4.99,84 4.039,85 4.039,86 1,87 1,88 16.372,89 1,90 1.897,92 1.102,93 0.755,94 0.033,95 0.092,96 0.052,97 4.092,98 14.705,99 17.43,100 0.04,101 -0.043,102 -0.863,103 9.275,104 0.721,105 5,106 0.126,107 0.612,108 3.914,109 3.928,110 3.849,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.989,119 0.638,120 0.748,121 2,122 0.337,123 0.525,124 0.116,125 0.121,126 0.076,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.173,134 5.806,135 2.993,136 4.067,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.686,144 3.56,145 0.041,146 0.11,147 8.194,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.995,157 6.835,158 16.372,159 6.606,160 9.532,161 4.624,162 25.967,163 0.976,164 1.56,165 4.03,166 3.941,167 3.599,168 109.467,169 1.458,170 1.384,171 0.8,172 1,173 1.477,174 -0.098,175 0.819,176 1.555,177 0.125,178 0.027,179 3.85,180 3.748,181 5.18,182 129.482,183 17.811,184 -0.154,185 4.371,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.371,195 71.33,196 71.33,197 16.835,198 16.206,199 23.378,200 2,201 0.698,202 0.025,203 6.005,204 0.953,205 8.139,206 9.353,207 3.626,209 3.097,211 127.663,212 95.153,213 3.097,215 0.456,216 0.25,217 1.281,218 0.667,219 0.885,220 7.434,223 12.028,224 81.316,225 0.685,226 0.599,227 1.056,228 0.012,229 5,230 0.022,231 1.797,232 0.125,233 0.125,234 0.976,235 0.976,236 4.795,237 7.039,238 -0.262,239 1.718,240 -0.083,241 10.238,242 11.36,243 13.413,244 67.877,246 67.877,247 6.386,248 6.386,249 3.958,250 1.067,251 6.217,252 8.395,253 10.545,254 0.073,255 0.642,256 2.974,257 0.934,258 2.974,259 50.29,260 0.902,261 13.796,262 14.848,263 15.939,264 17.008,265 8.455,266 91.961,268 6.532,269 41,270 1,271 8.396,272 14.426,273 116.202,274 0.886,275 17.308,276 197.518,277 197.518,278 4.648,279 4.683,280 5.164,281 4.663,282 7.313,283 6.999,284 8.651,285 10.017,286 9.437,287 11.401,288 12.802,289 4.648,291 0.943,292 36.8,296 66.175,297 119.221,298 14.473,299 12.331,300 0.915,301 6.31,302 11,303 1.086,304 3.643,305 1.978,306 0.027,307 5.3,308 1.959,309 2,310 0.646,311 4,312 1.417,313 -0.024,314 0.302,315 448.239,316 7.62,317 1.19,318 19.272,319 21.074,320 12.693,321 22.883,322 24.699,323 26.52,324 28.345,325 0.074,326 17.981,327 11.542,328 1.792,329 4.967,330 15.492,331 16.526,332 7.708,333 5.916,334 6.836,335 2.516,336 4.814,337 5.547,338 3.447,339 4.947,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.784,357 95,358 4.557,359 0.54,360 0.67,361 3.386,362 14,364 5.799,365 3.566,366 3.752,367 8.183,368 2.683,369 0.832,370 5.006,371 0.745,372 5,373 4.634,374 1,375 312.646,376 3,377 1.786,378 3.735,379 13.951,380 96.759,381 9.611,382 0.44,383 3.738,384 3.828,385 3.497,386 3.338,387 5.045,388 3.323,389 4.172,390 4.298,391 3.861,392 3.694,393 5.48,394 3.662,395 4.39,396 4.526,397 3.924,398 3.811,399 5.782,400 3.738,401 4.422,402 4.591,403 4.846} {0 CHEMBL461492,1 4.332,2 2.936,3 4.02,4 2.936,5 4.02,6 3.895,7 6.145,8 9.087,9 9.087,10 1,11 44.448,12 0.287,13 1.463,14 1.957,15 2.818,16 0.937,17 1,18 2.587,19 5.665,20 13.323,21 16.133,22 18.942,23 20.367,24 21.751,25 -0.095,26 -0.038,28 1,29 1,30 1,31 1,32 75.775,34 -0.005,35 1,36 1,37 1,38 1,39 1.676,40 5.076,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.711,51 3.028,59 0.144,60 2,61 0.964,62 1.883,63 0.12,64 1.511,65 0.824,66 44.7,67 1.455,68 0.128,69 1.466,70 0.275,72 7.656,73 10.506,74 0.359,75 0.887,76 0.017,77 0.579,78 -0.123,79 4.114,80 3.111,81 0.092,82 0.338,83 4.407,84 4.114,85 4.114,86 1,87 1,88 16.372,89 1,90 1.897,92 1.105,93 0.887,94 0.074,95 0.077,96 0.041,97 4.104,98 14.816,99 17.581,100 -0.053,101 -0.043,102 -1.468,103 10.074,104 0.66,105 5,106 0.127,107 0.636,108 3.923,109 3.946,110 3.837,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.028,118 0.972,119 0.741,120 0.989,121 2,122 0.337,123 0.506,124 -0.034,125 0.02,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.889,134 5.806,135 2.993,136 4.069,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.922,144 3.62,145 -0.011,146 0.039,147 7.708,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.07,157 6.855,158 16.372,159 6.884,160 9.568,161 4.817,162 37.208,163 0.936,164 1.567,165 4.032,166 3.937,167 3.599,168 109.467,169 1.456,170 1.418,171 0.8,172 1,173 1.465,174 -0.136,175 0.859,176 1.555,177 0.336,178 0.023,179 3.827,180 3.733,181 5.538,182 129.482,183 16.194,184 -0.127,185 4.452,186 2,190 46.292,191 60.128,192 139.388,193 137.488,194 4.452,195 71.33,196 71.33,197 14.605,198 14.813,199 17.639,200 2,201 0.675,202 -0.103,203 6.124,204 0.889,205 8.302,206 9.517,207 3.627,209 3.016,211 127.663,212 95.153,213 3.016,215 0.457,216 0.191,217 1.281,218 0.667,219 0.884,220 8.211,223 12.098,224 92.557,225 0.668,226 0.704,227 1.143,228 0.01,229 4,230 0.024,231 1.715,232 0.336,233 0.336,234 0.936,235 0.936,236 4.534,237 7.114,238 -0.202,239 1.718,240 -0.151,241 10.454,242 11.59,243 13.712,244 67.877,246 67.877,247 6.248,248 6.248,249 3.892,250 1.164,251 6.256,252 8.48,253 10.68,254 0.033,255 0.603,256 2.855,257 0.934,258 2.855,259 50.29,260 0.966,261 14.005,262 15.087,263 16.202,264 17.3,265 8.418,266 91.961,268 6.544,269 41,270 1,271 8.396,272 14.767,273 37.905,274 0.866,275 15.844,276 130.462,277 130.462,278 5.104,279 4.697,280 5.19,281 4.663,282 7.316,283 7.007,284 8.659,285 10.032,286 9.47,287 11.426,288 12.838,289 5.104,291 0.976,292 36.8,296 114.669,297 130.462,298 14.473,299 12.607,300 0.877,301 6.351,302 11,303 1.061,304 3.59,305 1.991,306 0.023,307 5.3,308 1.966,309 3,310 0.601,311 4,312 1.186,313 -0.081,314 0.3,315 411.103,316 6.87,317 1.189,318 19.49,319 21.331,320 12.881,321 23.18,322 25.037,323 26.899,324 28.766,325 0.061,326 15.015,327 10.958,328 1.799,329 4.867,330 15.862,331 16.935,332 7.114,333 5.678,334 6.43,335 2.052,336 6.493,337 5.525,338 3.443,339 5.178,348 2,349 2,351 1,353 2,354 8.191,355 7.433,356 4.913,357 95,358 5.488,359 0.656,360 0.693,361 3.504,362 14,364 5.746,365 3.482,366 3.217,367 8.507,368 3.007,369 0.945,370 7.427,371 1.003,372 4,373 4.841,374 1,375 234.349,376 2,377 1.786,378 2.817,379 7.937,380 87.582,381 8.746,382 0.44,383 3.747,384 3.845,385 3.41,386 3.27,387 5.126,388 3.29,389 4.184,390 4.319,391 3.738,392 3.598,393 5.588,394 3.615,395 4.408,396 4.562,397 3.802,398 3.676,399 5.921,400 3.682,401 4.456,402 4.635,403 4.77} {0 CHEMBL461493,1 4.29,2 2.903,3 3.942,4 2.903,5 3.942,6 3.869,7 6.125,8 8.914,9 8.914,10 1,11 29.488,12 0.281,13 1.453,14 1.958,15 2.803,16 0.937,17 1,18 2.309,19 5.957,20 13.194,21 15.952,22 18.711,23 20.118,24 21.471,25 -0.055,26 0.144,28 1,29 1,30 1,31 1,32 77.94,34 0.002,35 1,36 1,37 1,38 1,39 1.75,40 5.648,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.194,50 0.719,51 2.965,59 0.157,60 2,61 0.849,62 1.883,63 0.12,64 1.51,65 0.869,66 44.7,67 1.455,68 0.128,69 1.497,70 0.29,72 7.623,73 10.427,74 0.345,75 0.837,76 -0.041,77 0.582,78 -0.122,79 4.031,80 3.333,81 0.098,82 0.334,83 4.814,84 4.031,85 4.031,86 1,87 1,88 16.372,89 1,90 1.897,92 1.13,93 0.567,94 0.177,95 0.085,96 0.047,97 4.088,98 14.676,99 17.384,100 0.139,101 -0.043,102 -0.95,103 9.756,104 0.685,105 5,106 0.123,107 0.625,108 3.917,109 3.936,110 3.843,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.972,119 0.672,120 0.767,121 2,122 0.337,123 0.527,124 0.021,125 0.074,126 0.058,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.031,134 5.806,135 2.993,136 4.068,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.764,144 3.51,145 0.159,146 0.088,147 7.95,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.026,157 6.837,158 16.372,159 6.736,160 9.504,161 4.808,162 31.588,163 0.976,164 1.558,165 4.03,166 3.938,167 3.6,168 109.467,169 1.457,170 1.402,171 0.8,172 1,173 1.468,174 -0.148,175 0.727,176 1.555,177 0.125,178 0.025,179 3.839,180 3.873,181 5.101,182 129.482,183 17.621,184 -0.17,185 4.347,186 2,190 31.332,191 60.128,192 124.427,193 122.528,194 4.347,195 71.33,196 71.33,197 16.384,198 15.619,199 18.045,200 2,201 0.686,202 0.118,203 6.037,204 0.777,205 8.152,206 9.357,207 3.627,209 3.255,211 127.663,212 95.153,213 3.255,215 0.456,216 0.221,217 1.281,218 0.667,219 0.883,220 8.201,223 12.014,224 86.936,225 0.685,226 0.546,227 1.129,228 0.015,229 6,230 0.019,231 1.773,232 0.125,233 0.125,234 0.976,235 0.976,236 4.665,237 7.031,238 -0.229,239 1.718,240 -0.082,241 10.23,242 11.344,243 13.377,244 69.877,246 69.877,247 7.531,248 7.531,249 3.952,250 1.086,251 6.217,252 8.379,253 10.504,254 0.052,255 0.618,256 2.986,257 0.934,258 2.986,259 50.29,260 0.934,261 13.712,262 14.744,263 15.821,264 16.873,265 8.438,266 91.961,268 6.504,269 41,270 1,271 8.396,272 14.378,273 77.054,274 0.896,275 16.439,276 163.99,277 163.99,278 3.78,279 4.683,280 5.138,281 4.663,282 7.313,283 6.999,284 8.651,285 10.016,286 9.434,287 11.399,288 12.797,289 3.78,291 0.997,292 36.8,296 81.813,297 124.841,298 14.473,299 12.303,300 0.915,301 6.287,302 11,303 1.077,304 3.658,305 1.986,306 0.028,307 5.3,308 1.959,309 3,310 0.616,311 4,312 1.331,313 0.07,314 0.301,315 429.671,316 7.242,317 1.186,318 19.197,319 20.975,320 12.622,321 22.759,322 24.546,323 26.337,324 28.131,325 0.067,326 14.832,327 11.583,328 1.833,329 4.967,330 15.436,331 16.46,332 7.418,333 5.779,334 6.792,335 2.161,336 4.854,337 5.558,338 3.445,339 5.097,348 2,349 2,351 1,353 2,354 7.434,355 7.427,356 5.352,357 95,358 5.058,359 0.579,360 0.682,361 3.456,362 14,364 5.804,365 3.443,366 3.501,367 8.345,368 2.845,369 0.982,370 6.493,371 0.866,372 3,373 4.205,374 1,375 273.497,376 2,377 1.839,378 3.276,379 10.733,380 92.17,381 9.178,382 0.44,383 3.742,384 3.836,385 3.454,386 3.304,387 5.086,388 3.307,389 4.178,390 4.308,391 3.801,392 3.647,393 5.535,394 3.639,395 4.401,396 4.545,397 3.898,398 3.739,399 5.917,400 3.704,401 4.418,402 4.606,403 5.854} {0 CHEMBL461494,1 4.336,2 2.938,3 4.027,4 2.938,5 4.027,6 3.898,7 6.145,8 9.088,9 9.088,10 1,11 24.813,12 0.292,13 1.553,14 2.052,15 2.825,16 0.94,17 1,18 2.279,19 4.98,20 13.768,21 16.686,22 19.609,23 21.087,24 22.539,25 -0.079,26 -0.01,28 1,29 3,30 1,31 1,32 135.465,34 0.007,35 1,36 1,37 1,38 2,39 1.798,40 5.895,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.19,50 0.816,51 3.891,59 0.148,60 2,61 0.961,62 1.883,63 0.111,64 1.524,65 0.84,66 46.3,67 1.352,68 0.116,69 1.527,70 0.28,72 7.893,73 10.847,74 0.335,75 0.885,76 -0.067,77 0.578,78 -0.112,79 4.426,80 2.889,81 0.078,82 0.334,83 3.965,84 4.426,85 4.426,86 1,87 1,88 16.372,89 1,90 1.898,92 1.111,93 0.716,94 0.097,95 0.078,96 0.042,97 4.169,98 15.3,99 18.179,100 0.077,101 -0.038,102 -0.838,103 12.071,104 0.638,105 5,106 0.117,107 0.612,108 4.002,109 4.04,110 3.901,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.024,118 1.016,119 0.807,120 0.833,121 2,122 0.273,123 0.455,124 0.062,125 0.008,126 0.02,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.274,134 5.806,135 2.993,136 4.117,137 3.806,138 0.055,139 1.497,140 3.045,141 5.416,142 7.506,143 0.927,144 3.504,145 0.148,146 0.063,147 7.342,148 19,149 18,150 1,151 4.322,152 3.644,153 1.85,154 0.6,155 1.039,157 7.376,158 16.372,159 7.303,160 10.927,161 4.383,162 28.638,163 0.969,164 1.549,165 4.109,166 4.023,167 3.622,168 118.975,169 1.478,170 1.471,171 0.8,172 1,173 1.48,174 -0.094,175 1.104,176 1.44,177 0.165,178 0.022,179 3.891,180 3.913,181 5.251,182 153.024,183 16.602,184 -0.139,185 4.499,186 2,190 16.372,191 60.128,192 118.975,193 117.076,194 4.499,195 84.47,196 84.47,197 16.561,198 15.613,199 18.467,200 2,201 0.673,202 -0.087,203 6.248,204 0.883,205 8.447,206 9.678,207 3.644,209 3.329,211 146.616,212 114.105,213 3.329,215 0.447,216 0.129,217 1.35,218 0.72,219 0.912,220 7.434,223 12.477,224 102.94,225 0.609,226 0.738,227 1.084,228 0.016,229 8,230 0.017,231 1.814,232 0.116,233 0.116,234 0.978,235 0.978,236 4.76,237 7.426,238 -0.205,239 1.74,240 -0.056,241 10.609,242 11.753,243 13.877,244 64.949,246 64.949,247 7.78,248 7.78,249 3.955,250 1.036,251 6.275,252 8.491,253 10.669,254 -0.003,255 0.715,256 2.987,257 0.964,258 2.987,259 59.797,260 0.954,261 13.955,262 15.015,263 16.117,264 17.197,265 8.478,266 78.206,268 7.054,269 21,270 1,271 8.396,272 14.933,273 37.905,274 0.862,275 15.956,276 140.845,277 140.845,278 4.312,279 4.903,280 5.47,281 4.783,282 7.42,283 7.213,284 8.766,285 10.142,286 9.755,287 11.541,288 12.958,289 4.312,291 0.997,292 39,296 55.769,297 140.845,298 14.473,299 12.767,300 0.9,301 7.002,302 13,303 1.118,304 3.694,305 1.999,306 0.024,307 4.9,308 2.193,309 5,310 0.651,311 4,312 1.506,313 0.063,314 0.291,315 424.615,316 7.561,317 1.304,318 19.346,319 21.141,320 12.84,321 22.943,322 24.75,323 26.56,324 28.375,325 0.042,326 15.063,327 11.72,328 1.891,329 4.967,330 16.033,331 17.11,332 8.421,333 6.297,334 6.981,335 2.421,336 4.814,337 6.433,338 3.49,339 5.584,348 2,349 2,351 1,353 2,354 7.428,355 6.493,356 5.465,357 103,358 6.893,359 0.714,360 0.638,361 4.023,362 16,364 6.276,365 3.424,366 3.676,367 8.047,368 2.547,369 1.201,370 5.11,371 0.853,372 5,373 4.414,374 1,375 267.398,376 4,377 1.584,378 3.001,379 9.008,380 95.868,381 8.204,382 0.556,383 3.829,384 3.922,385 3.464,386 3.379,387 5.107,388 3.385,389 4.275,390 4.402,391 3.792,392 3.728,393 5.535,394 3.725,395 4.467,396 4.618,397 3.766,398 3.79,399 5.824,400 3.749,401 4.485,402 4.675,403 4.575} {0 CHEMBL510415,1 4.169,2 2.789,3 3.72,4 2.789,5 3.72,6 3.805,7 6.021,8 8.55,9 8.55,10 2,11 31.748,12 0.29,13 1.428,14 1.966,15 2.796,16 0.915,17 1,18 2.277,19 4.925,20 12.946,21 15.686,22 18.427,23 19.816,24 21.172,25 -0.096,26 0.056,28 2,29 2,30 1,31 1,32 135.758,34 -0.006,35 1,36 1,37 1,38 2,39 1.79,40 5.838,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.191,50 0.88,51 2.653,59 0.148,60 2,61 0.963,62 1.843,63 0.136,64 1.506,65 0.838,66 42.9,67 1.501,68 0.139,69 1.513,70 0.279,72 7.387,73 10.193,74 0.301,75 0.892,76 -0.086,77 0.57,78 -0.116,79 4.029,80 2.444,81 0.084,82 0.326,83 4.048,84 4.029,85 4.029,86 1,87 1,88 16.372,89 1,90 1.85,92 1.122,93 0.701,94 -0.07,95 0.079,96 0.043,97 3.933,98 14.402,99 17.095,100 0.052,101 -0.079,102 -0.832,103 10.649,104 0.6,105 5,106 0.127,107 0.644,108 3.896,109 3.902,110 3.763,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 1.042,119 0.844,120 0.888,121 2,122 0.378,123 0.455,124 0.07,125 0.028,126 0.03,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.666,134 5.806,135 2.993,136 4.065,137 3.806,138 0.068,139 1.497,140 3.045,141 5.283,142 7.261,143 0.834,144 3.489,145 0.072,146 0.145,147 6.88,148 14,149 14,150 1,151 3.907,152 3.322,153 1.839,154 0.6,155 0.973,157 6.549,158 16.372,159 6.093,160 8.853,161 4.208,162 21.229,163 0.974,164 1.514,165 4.028,166 3.924,167 3.595,168 118.975,169 1.446,170 1.437,171 0.8,172 1,173 1.449,174 -0.101,175 0.848,176 1.461,177 0.136,178 0.024,179 3.74,180 3.727,181 4.743,182 117.711,183 14.357,184 -0.17,185 4.341,186 2,190 16.372,191 60.128,192 118.975,193 117.076,194 4.341,195 84.47,196 84.47,197 13.801,198 13.64,199 14.772,200 2,201 0.659,202 -0.029,203 5.932,204 1.022,205 8.069,206 9.265,207 3.623,209 3,211 129.926,212 97.416,213 3,215 0.459,216 0.156,217 1.298,218 0.667,219 0.721,220 7.434,223 11.761,224 78.841,225 0.489,226 0.5,227 1.106,228 0.014,229 6,230 0.019,231 1.808,232 0.136,233 0.136,234 0.974,235 0.974,236 4.004,237 6.752,238 -0.262,239 1.701,240 -0.062,241 10.156,242 11.263,243 13.302,244 57.619,246 57.619,247 6.197,248 6.197,249 3.852,250 1.06,251 5.969,252 8.132,253 10.25,254 0.033,255 0.739,256 2.755,257 0.923,258 2.755,259 59.797,260 0.95,261 13.443,262 14.47,263 15.54,264 16.586,265 8.408,268 6.34,269 21,270 1,271 8.396,272 14.31,273 37.905,274 0.902,275 12.6,276 116.746,277 116.746,278 3.688,279 4.546,280 5.008,281 4.369,282 7.145,283 6.815,284 8.469,285 9.822,286 9.211,287 11.197,288 12.588,289 3.688,291 1.017,292 40,296 53.131,297 116.746,298 14.473,299 12.233,300 0.909,301 6.153,302 10,303 0.94,304 3.497,305 1.883,306 0.023,307 5.7,308 1.783,309 3,310 0.658,311 4,312 0.931,313 -0.013,314 0.302,315 376.974,316 6.143,317 1.287,318 18.923,319 20.699,320 12.359,321 22.481,322 24.268,323 26.059,324 27.852,325 0.008,326 12.659,327 10.095,328 1.814,329 4.296,330 15.364,331 16.39,332 6.735,333 5.149,334 6.182,335 1.736,336 4.814,337 5.254,338 3.43,339 4.488,348 2,349 2,351 1,353 2,354 7.428,355 6.493,356 4.293,357 74,358 6.051,359 0.727,360 0.65,361 3.409,362 14,364 5.546,365 3.257,366 2.771,367 8.183,368 2.683,369 1.115,370 5.051,371 0.713,372 4,373 4.179,374 1,375 243.856,376 2,377 1.646,378 1.802,379 3.245,380 79.54,381 8.18,382 0.455,383 3.667,384 3.763,385 3.287,386 3.16,387 4.981,388 3.177,389 4.096,390 4.231,391 3.575,392 3.478,393 5.387,394 3.485,395 4.248,396 4.406,397 3.495,398 3.512,399 5.657,400 3.47,401 4.257,402 4.449,403 4.706} {0 CHEMBL511523,1 4.271,2 2.885,3 3.911,4 2.885,5 3.911,6 3.868,7 6.092,8 8.885,9 8.885,10 1,11 44.448,12 0.286,13 1.455,14 1.962,15 2.808,16 0.937,17 1,18 2.485,19 5.665,20 13.14,21 15.896,22 18.652,23 20.061,24 21.411,25 -0.104,26 -0.038,28 1,29 1,30 1,31 1,32 77.131,34 0.017,35 1,36 1,37 1,38 1,39 1.702,40 5.322,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.189,50 0.711,51 2.973,59 0.146,60 2,61 0.964,62 1.883,63 0.12,64 1.519,65 0.823,66 44.7,67 1.455,68 0.128,69 1.474,70 0.274,72 7.59,73 10.38,74 0.359,75 0.887,76 -0.042,77 0.58,78 -0.091,79 4.031,80 2.667,81 0.078,82 0.323,83 4.892,84 4.031,85 4.031,86 1,87 1,88 16.372,89 1,90 1.897,92 1.111,93 0.623,94 0.051,95 0.079,96 0.042,97 4.083,98 14.626,99 17.33,100 0.218,101 -0.043,102 -1.203,103 10.074,104 0.653,105 5,106 0.125,107 0.614,108 3.921,109 3.945,110 3.837,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.029,118 0.972,119 0.741,120 0.794,121 2,122 0.337,123 0.531,124 -0.034,125 0.02,126 0.039,127 1,128 6,129 4,130 2,131 4,132 57.278,133 22.899,134 5.806,135 2.993,136 4.069,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.922,144 3.506,145 0.189,146 0.039,147 7.708,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 1.061,157 6.858,158 16.372,159 6.852,160 9.513,161 4.817,162 37.208,163 0.936,164 1.551,165 4.031,166 3.936,167 3.6,168 109.467,169 1.462,170 1.423,171 0.8,172 1,173 1.472,174 -0.124,175 0.859,176 1.555,177 0.336,178 0.023,179 3.827,180 3.766,181 5.109,182 129.482,183 16.177,184 -0.194,185 4.345,186 2,190 46.292,191 60.128,192 139.388,193 137.488,194 4.345,195 71.33,196 71.33,197 14.761,198 14.813,199 17.116,200 2,201 0.675,202 -0.082,203 6.06,204 0.896,205 8.176,206 9.38,207 3.627,209 3.119,211 127.663,212 95.153,213 3.119,215 0.455,216 0.191,217 1.281,218 0.667,219 0.882,220 8.211,223 11.973,224 92.557,225 0.702,226 0.704,227 1.132,228 0.017,229 6,230 0.018,231 1.734,232 0.336,233 0.336,234 0.936,235 0.936,236 4.532,237 7.031,238 -0.177,239 1.718,240 -0.061,241 10.26,242 11.376,243 13.419,244 67.877,246 67.877,247 6.556,248 6.556,249 3.888,250 1.077,251 6.176,252 8.319,253 10.435,254 0.033,255 0.603,256 2.973,257 0.934,258 2.973,259 50.29,260 0.966,261 13.641,262 14.671,263 15.748,264 16.799,265 8.42,266 91.961,268 6.489,269 41,270 1,271 8.396,272 14.427,273 37.905,274 0.866,275 15.68,276 130.462,277 130.462,278 4.963,279 4.669,280 5.164,281 4.663,282 7.31,283 6.99,284 8.643,285 10.001,286 9.407,287 11.378,288 12.769,289 4.963,291 0.978,292 36.8,296 90.967,297 130.462,298 14.473,299 12.341,300 0.877,301 6.306,302 11,303 1.065,304 3.63,305 1.992,306 0.025,307 5.3,308 1.952,309 3,310 0.602,311 4,312 1.203,313 0.218,314 0.306,315 411.103,316 6.858,317 1.185,318 19.073,319 20.842,320 12.55,321 22.618,322 24.399,323 26.186,324 27.977,325 0.061,326 14.405,327 11.042,328 1.878,329 4.966,330 15.489,331 16.52,332 7.048,333 5.612,334 6.43,335 2.027,336 6.493,337 5.525,338 3.443,339 5.178,348 2,349 2,351 1,353 2,354 8.191,355 7.434,356 4.974,357 95,358 5.488,359 0.656,360 0.693,361 3.504,362 14,364 5.787,365 3.394,366 3.154,367 8.507,368 3.007,369 1.109,370 7.427,371 1.003,372 2,373 4.618,374 1,375 234.349,376 2,377 1.786,378 2.817,379 7.937,380 87.582,381 8.746,382 0.44,383 3.747,384 3.845,385 3.41,386 3.27,387 5.125,388 3.29,389 4.184,390 4.319,391 3.738,392 3.598,393 5.607,394 3.615,395 4.407,396 4.563,397 3.739,398 3.678,399 5.898,400 3.668,401 4.428,402 4.619,403 4.629} {0 CHEMBL512566,1 4.331,2 2.936,3 4.018,4 2.936,5 4.018,6 3.893,7 6.145,8 9.086,9 9.086,10 1,11 14.528,12 0.276,13 1.459,14 1.957,15 2.81,16 0.937,17 1,18 2.293,19 6.257,20 13.301,21 16.098,22 18.894,23 20.314,24 21.69,25 -0.094,26 -0.016,28 1,29 1,30 1,31 1,32 76.453,35 1,36 1,37 1,38 1,39 1.775,40 5.78,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.2,50 0.732,51 3.001,59 0.168,60 2,61 0.753,62 1.883,63 0.12,64 1.507,65 0.915,66 44.7,67 1.455,68 0.128,69 1.513,70 0.305,72 7.656,73 10.496,74 0.333,75 0.792,76 -0.088,77 0.581,78 -0.114,79 4.084,80 3.333,81 0.098,82 0.34,83 4.744,84 4.084,85 4.084,86 1,87 1,88 16.372,89 1,90 1.897,92 1.11,93 0.736,94 0.123,95 0.096,96 0.05,97 4.102,98 14.79,99 17.54,100 0.11,101 -0.043,102 -0.887,103 9.275,104 0.728,105 5,106 0.124,107 0.626,108 3.914,109 3.928,110 3.849,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.028,118 0.989,119 0.638,120 0.881,121 2,122 0.337,123 0.508,124 0.116,125 0.121,126 0.076,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.201,134 5.806,135 2.993,136 4.067,137 3.806,138 0.06,139 1.497,140 2.398,141 4.727,142 6.783,143 0.797,144 3.601,145 0.026,146 -0.003,147 8.194,148 15,149 16,150 1,151 4,152 3.392,153 1.847,154 0.6,155 0.996,157 6.856,158 16.372,159 6.621,160 9.541,161 4.484,162 25.967,163 0.976,164 1.566,165 4.03,166 3.941,167 3.599,168 109.467,169 1.455,170 1.384,171 0.8,172 1,173 1.471,174 0.001,175 0.95,176 1.555,177 0.125,178 0.027,179 3.85,180 3.757,181 5.205,182 129.482,183 19.602,184 -0.078,185 4.421,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.421,195 71.33,196 71.33,197 18.895,198 16.47,199 20.577,200 2,201 0.698,202 -0.094,203 6.013,204 0.864,205 8.152,206 9.366,207 3.626,209 3.086,211 127.663,212 95.153,213 3.086,215 0.457,216 0.25,217 1.281,218 0.667,219 0.886,220 7.434,223 12.085,224 81.316,225 0.668,226 0.599,227 0.96,228 0.014,229 5,230 0.021,231 1.795,232 0.125,233 0.125,234 0.976,235 0.976,236 4.797,237 7.084,238 -0.24,239 1.718,240 -0.079,241 10.255,242 11.378,243 13.436,244 67.877,246 67.877,247 6.78,248 6.78,249 3.96,250 1.063,251 6.256,252 8.465,253 10.644,254 0.025,255 0.642,256 2.963,257 0.934,258 2.963,259 50.29,260 0.949,261 13.935,262 15.005,263 16.109,264 17.194,265 8.456,266 91.961,268 6.517,269 41,270 1,271 8.396,272 14.452,273 116.202,274 0.886,275 17.473,276 197.518,277 197.518,278 3.779,279 4.697,280 5.164,281 4.663,282 7.316,283 7.007,284 8.659,285 10.031,286 9.467,287 11.424,288 12.834,289 3.779,291 1.037,292 36.8,296 65.68,297 119.221,298 14.473,299 12.352,300 0.915,301 6.329,302 11,303 1.086,304 3.612,305 1.978,306 0.024,307 5.3,308 1.966,309 4,310 0.645,311 4,312 1.416,313 0.066,314 0.299,315 448.239,316 7.626,317 1.19,318 19.425,319 21.246,320 12.821,321 23.075,322 24.91,323 26.75,324 28.595,325 0.074,326 17.24,327 11,328 1.833,329 4.967,330 15.52,331 16.556,332 7.71,333 5.916,334 6.818,335 2.413,336 4.814,337 5.547,338 3.446,339 4.947,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.703,357 95,358 4.557,359 0.54,360 0.67,361 3.386,362 14,364 5.75,365 3.566,366 4.043,367 8.183,368 2.683,369 0.832,370 5.026,371 0.745,372 4,373 4.296,374 1,375 312.646,376 2,377 1.786,378 3.735,379 13.951,380 96.759,381 9.611,382 0.44,383 3.738,384 3.828,385 3.497,386 3.338,387 5.046,388 3.323,389 4.172,390 4.298,391 3.861,392 3.694,393 5.471,394 3.662,395 4.391,396 4.526,397 4.075,398 3.827,399 5.814,400 3.754,401 4.421,402 4.591,403 4.765} {0 CHEMBL516805,1 4.319,2 2.934,3 3.975,4 2.934,5 3.975,6 3.892,7 6.145,8 9.087,9 9.087,10 1,11 14.528,12 0.279,13 1.43,14 1.917,15 2.815,16 0.95,17 1,18 2.28,19 5.682,20 13.237,21 16.001,22 18.766,23 20.175,24 21.532,25 -0.147,26 0.14,27 0.86,28 1,29 1,30 1,31 1,32 79.09,33 0.86,34 -0.017,35 1,36 1,37 1,38 1,39 1.801,40 5.95,41 2.133,42 2.582,43 3.223,44 3.962,45 4.742,46 5.539,47 6.341,48 6.433,49 0.204,50 1.029,51 3.069,59 0.149,60 2,61 0.927,62 1.883,63 0.23,64 1.515,65 0.854,66 43.2,67 1.319,68 0.109,69 1.529,70 0.285,72 7.645,73 10.462,74 0.326,75 0.863,76 -0.117,77 0.576,78 -0.196,79 4.033,80 3.111,81 0.082,82 0.334,83 4.505,84 4.033,85 4.033,86 2,87 1,88 16.372,89 2,90 1.897,92 1.196,93 0.556,94 0.053,95 0.08,96 0.044,97 4.105,98 14.72,99 17.435,100 0.164,101 -0.122,102 -0.764,103 15.02,104 0.684,105 5,106 0.12,107 0.662,108 3.943,109 3.958,110 3.849,111 4,112 1,113 1,114 1,115 3.806,116 1.497,117 0.023,118 0.993,119 0.874,120 0.834,121 2,122 0.289,123 0.442,124 0.097,125 0.072,126 0.065,127 1,128 6,129 4,130 2,131 4,132 57.278,133 23.407,134 5.806,135 2.993,136 4.071,137 3.806,138 0.053,139 1.497,140 2.398,141 4.727,142 6.783,143 0.814,144 3.504,145 0.119,146 0.17,147 8.144,148 15,149 16,150 3,151 4,152 3.392,153 1.847,154 0.6,155 1.024,156 2,157 7.01,158 25.557,159 7.265,160 10.2,161 4.312,162 38.638,163 0.93,164 1.537,165 4.036,166 3.941,167 3.615,168 131.467,169 1.469,170 1.421,171 0.8,172 1,173 1.473,174 -0.018,175 0.752,176 1.42,177 0.381,178 0.023,179 3.838,180 3.926,181 5.365,182 176.567,183 19.847,184 -0.075,185 4.357,186 2,190 16.372,191 60.128,192 131.467,193 129.568,194 4.357,195 89.79,196 89.79,197 19.7,198 18.938,199 19.869,200 2,201 0.655,202 0.045,203 6.139,204 0.913,205 8.278,206 9.487,207 3.638,209 3.297,211 127.663,212 95.153,213 3.297,214 0.972,215 0.449,216 0.125,217 1.298,218 0.654,219 0.934,220 7.434,221 2,223 12.052,224 84.802,225 0.609,226 0.79,227 1.027,228 0.014,229 10,230 0.017,231 1.816,232 0.335,233 0.29,234 0.939,235 0.947,236 5.297,237 7.033,238 -0.244,239 1.719,240 0.003,241 10.373,242 11.49,243 13.537,244 70.836,246 70.836,247 8.145,248 8.145,249 3.899,250 0.998,251 6.256,252 8.453,253 10.607,254 0.07,255 0.761,256 2.988,257 0.944,258 2.988,259 72.29,260 0.929,261 13.855,262 14.893,263 15.982,264 17.041,265 8.492,266 152.736,268 6.757,269 21,270 1,271 8.396,272 14.549,273 37.905,274 0.855,275 17.78,276 131.891,277 131.891,278 4.431,279 4.763,280 5.249,281 4.663,282 7.369,283 7.038,284 8.701,285 10.064,286 9.468,287 11.447,288 12.847,289 4.431,291 1.056,292 40.9,296 66.042,297 131.891,298 23.657,299 12.46,300 0.876,301 6.545,302 15,303 1.124,304 3.746,305 2.022,306 0.026,307 4.5,308 2.388,309 3,310 0.657,311 4,312 1.628,313 0.081,314 0.292,315 451.696,316 7.972,317 1.312,318 19.325,319 21.114,320 12.75,321 22.909,322 24.708,323 26.511,324 28.316,325 -0.012,326 17.393,327 12.346,328 1.911,329 4.967,330 15.611,331 16.645,332 9.319,333 7.142,334 8.841,335 2.528,336 4.813,337 7.144,338 3.455,339 6.192,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 5.675,357 111,358 7.903,359 0.725,360 0.642,361 4.516,362 18,364 5.974,365 3.504,366 3.834,367 8.045,368 2.545,369 1.136,370 4.941,371 0.922,372 5,373 4.448,374 1,375 303.433,376 4,377 1.61,378 2.192,379 4.805,380 98.106,381 8.054,382 0.393,383 3.903,384 3.995,385 3.52,386 3.402,387 5.147,388 3.417,389 4.386,390 4.519,391 3.839,392 3.749,393 5.606,394 3.757,395 4.58,396 4.731,397 3.857,398 3.853,399 5.889,400 3.824,401 4.566,402 4.747,403 6.25} {0 CHEMBL516957,1 4.318,2 2.929,3 3.967,4 2.929,5 3.967,6 3.893,7 6.151,8 9.117,9 9.117,10 1,11 14.528,12 0.257,13 1.446,14 1.929,15 2.823,16 1.144,17 1,18 2.253,19 5.199,20 13.266,21 16.046,22 18.826,23 20.241,24 21.607,25 -0.116,26 0.082,28 1,29 1,30 1,31 1,32 66.782,34 0.03,35 1,36 1,37 1,38 1,39 1.864,40 4.783,41 1.701,42 2.401,43 3.156,44 3.939,45 4.734,46 5.536,47 6.34,48 2.993,49 0.226,50 0.663,51 3.197,59 0.166,60 2,61 0.947,62 1.911,63 0.111,64 1.508,65 0.911,66 44.4,67 1.352,68 0.064,69 1.558,70 0.304,72 7.644,73 10.475,74 0.331,75 0.929,76 -0.098,77 0.576,78 -0.128,79 4.077,80 2.889,81 0.078,82 0.34,83 3.914,84 4.077,85 4.077,86 1,87 1,88 16.372,89 1,90 1.901,92 1.125,93 0.865,94 0.067,95 0.091,96 0.052,97 4.144,98 14.754,99 17.485,100 0.01,101 0.007,102 0.31,103 15.953,104 0.772,105 3,106 0.118,107 0.553,108 3.945,109 3.978,110 3.859,111 3,112 1,113 1,114 1,115 3.806,116 1.497,117 0.024,118 0.982,119 0.859,120 1.023,121 2,122 0.233,123 0.432,124 0.112,125 0.065,126 0.042,127 1,128 6,129 3,130 2,131 3,132 57.278,133 23.921,134 5.806,135 2.993,136 4.092,137 3.806,138 0.055,139 1.497,140 2.398,141 4.844,142 6.986,143 0.89,144 3.646,145 -0.066,146 0.101,147 7.536,148 15,149 16,150 4,151 4,152 3.392,153 1.941,154 0.8,155 0.962,156 3,157 7.272,158 23.975,159 6.429,160 10.36,161 4.225,162 32.941,163 0.948,164 1.543,165 4.059,166 3.981,167 3.626,168 109.467,169 1.463,170 1.456,171 0.9,172 1,173 1.466,174 -0.054,175 0.802,176 1.44,177 0.283,178 0.029,179 3.854,180 3.867,181 5.817,182 200.109,183 23.975,184 -0.055,185 4.454,186 2,190 16.372,191 60.128,192 109.467,193 107.568,194 4.454,195 71.33,196 71.33,197 22.17,198 23.724,199 25.862,200 2,201 0.643,202 0.012,203 6.275,204 0.899,205 8.511,206 9.754,207 3.661,208 3,209 3.267,210 3,211 127.663,212 95.153,213 3.267,214 2.615,215 0.447,216 0.127,217 1.25,218 0.64,219 0.935,220 7.433,223 12.07,224 90.162,225 0.592,226 0.736,227 1.081,228 0.01,229 7,230 0.021,231 1.864,232 0.239,233 0.239,234 0.956,235 0.956,236 5.651,237 7.077,238 -0.169,239 1.786,240 -0.028,241 10.717,242 11.879,243 14.061,244 67.501,246 67.501,247 7.734,248 7.734,249 3.89,250 1.033,251 6.293,252 8.534,253 10.738,254 0.056,255 0.64,256 2.959,257 0.961,258 2.959,259 50.29,260 0.932,261 14.067,262 15.146,263 16.263,264 17.361,265 8.535,266 67.122,268 6.923,269 21,270 1,271 8.396,272 15.15,273 28.429,274 0.866,275 19.305,276 126.195,277 126.195,278 4.647,279 4.759,280 5.262,281 4.649,282 7.361,283 7.031,284 8.702,285 10.075,286 9.472,287 11.469,288 12.881,289 4.647,290 0.5,291 1.089,292 44.4,296 55.867,297 126.195,298 22.076,299 12.927,300 0.895,301 6.662,302 11,303 1.296,304 3.539,305 2.019,306 0.022,307 4.4,308 2.644,309 4,310 0.609,311 4,312 2.087,313 -0.066,314 0.288,315 447.542,316 8.199,317 1.305,318 19.537,319 21.366,320 12.939,321 23.203,322 25.046,323 26.894,324 28.747,325 0.076,326 20.327,327 10.8,328 1.664,329 4.967,330 16.276,331 17.386,332 12.672,333 9.569,334 11.832,335 3.105,336 4.702,337 9.022,338 3.521,339 6.88,348 2,349 3,351 1,353 2,354 7.426,355 6.493,356 6.128,357 103,358 8.927,359 0.792,360 0.591,361 5.286,362 20,364 5.963,365 3.497,366 4.367,367 7.927,368 2.427,369 1.105,370 4.819,371 0.985,372 6,373 4.613,374 1,375 304.975,376 3,377 1.5,378 3.424,379 11.72,380 99.271,381 7.476,382 0.407,383 3.894,384 4.005,385 3.453,386 3.464,387 5.076,388 3.438,389 4.392,390 4.552,391 3.778,392 3.856,393 5.508,394 3.805,395 4.67,396 4.853,397 3.89,398 4.044,399 5.847,400 3.963,401 4.767,402 4.976,403 5.854} {0 CHEMBL98,1 3.639,2 2.347,3 2.811,4 2.347,5 2.811,6 3.365,7 4.988,8 5.892,9 5.892,12 0.214,13 1.204,14 1.68,15 2.375,16 1.105,18 2.026,19 7.669,20 11.202,21 13.675,22 16.159,23 17.641,24 18.649,25 0.004,26 -0.157,27 0.589,30 4,31 3,33 1.907,34 0.054,41 2.73,42 3.79,43 5.025,44 6.341,45 7.7,46 9.083,47 10.483,48 9.432,49 0.272,50 0.517,51 1.143,52 2.179,53 3.867,54 5.394,55 6.86,56 8.301,57 9.731,58 11.158,59 0.198,60 3,61 1.376,62 1.962,63 0.496,64 1.354,65 1.026,66 35.9,67 2.88,68 0.205,69 4.422,70 0.342,71 4,72 6.259,73 8.738,74 0.17,75 1.298,76 -0.004,77 0.537,78 0.011,79 3.476,80 1.111,81 0.051,82 0.284,83 7.469,84 3.476,85 3.476,88 32.483,90 1.938,92 0.951,93 1.179,94 0.003,95 0.119,96 0.072,97 3.211,98 12.843,99 15.227,100 -0.144,101 0.129,102 -0.346,103 15.227,104 0.761,105 8,106 0.152,107 0.548,108 3.782,109 3.836,110 3.642,113 2,114 4,115 3.864,116 2.071,117 0.015,118 1.389,119 0.995,120 1.03,121 3,122 1.148,123 0.324,124 -0.216,125 -0.234,126 -0.219,130 3,132 75.289,133 22.322,134 5.864,135 3.641,136 3.957,137 3.864,138 0.109,139 2.071,143 1.081,144 3.59,145 -0.044,146 -0.1,147 9.393,148 8,149 8,150 6,151 3.17,152 2.585,153 2.001,154 1,155 0.687,156 6,157 3.841,158 47.691,159 4.057,160 6.745,161 3.946,162 27.373,163 0.812,164 1.405,165 3.919,166 3.83,167 3.615,168 125.579,169 1.352,170 1.351,171 1,173 1.352,174 -0.019,175 1.185,176 1.216,177 0.994,178 0.043,179 3.654,180 3.537,181 4.591,182 200.109,183 18.816,184 -0.023,185 3.963,186 2,190 32.483,191 59.699,192 125.579,193 125.579,194 3.963,195 78.43,196 78.43,197 22.101,198 17.31,199 20.758,200 3,201 0.588,202 -0.15,203 5.077,204 0.935,205 7.02,206 8.331,207 3.659,208 6,209 2.758,210 6,211 90.187,212 47.381,213 2.758,214 4.132,215 0.485,216 0.114,217 1.079,218 0.5,219 1.049,220 7.432,223 10.505,224 59.547,225 0.28,226 1.497,227 0.99,228 0.006,229 2,230 0.013,232 0.769,233 0.615,234 0.854,235 0.884,236 5.162,237 6.476,238 -0.152,239 1.779,240 -0.03,241 8.902,242 10.052,243 11.817,244 59.634,246 59.634,247 5.517,248 5.517,249 3.652,250 1.002,251 5.081,252 7.059,253 8.98,254 -0.038,255 0.687,256 2.011,257 0.885,258 2.011,259 50.29,260 1,261 11.955,262 12.772,263 13.794,264 14.665,265 8.298,266 76.291,267 2,268 3.943,269 20,272 12.606,274 0.717,275 14.463,276 74.754,277 74.754,278 2.144,279 3.823,280 4.153,281 3.651,282 6.652,283 6.112,284 7.89,285 9.157,286 8.241,287 10.442,288 11.742,289 2.144,290 1,291 0.918,292 51.3,296 40.609,297 74.754,298 47.691,299 10.759,300 0.786,301 4.369,302 5,303 1.374,304 3.609,305 2.015,306 0.014,307 5.1,308 2.432,309 4,310 0.616,311 2,312 1.074,313 -0.118,314 0.334,315 400.442,316 6.5,317 0.937,318 17.555,319 19.206,320 10.879,321 20.862,322 22.524,323 24.189,324 25.858,325 0.071,326 13.911,327 11,328 1.789,329 3.57,330 13.61,331 14.452,332 10.265,333 7.1,334 7.736,335 1.726,336 4.142,337 8.364,338 3.427,339 5.821,348 2,349 2,351 1,353 2,354 7.427,355 6.493,356 4.363,357 68,358 8.889,359 0.923,360 0.574,361 4.969,362 20,363 0.149,364 4.16,365 2.871,366 2.74,367 8.079,368 2.579,369 1.081,370 4.769,371 0.784,372 4,373 3.247,374 1,375 293.204,376 3,377 1.529,378 1.636,379 2.677,380 72.024,381 6.778,382 0.316,383 3.716,384 3.849,385 3.155,386 3.186,387 4.866,388 3.149,389 4.223,390 4.411,391 3.372,392 3.52,393 5.296,394 3.428,395 4.532,396 4.79,397 3.338,398 3.582,399 5.617,400 3.456,401 4.463,402 4.733,403 7.538} {0 CHEMBL99,1 3.979,2 2.698,3 3.331,4 2.698,5 3.331,6 3.659,7 5.909,8 8.122,9 8.122,12 0.248,13 1.326,14 1.843,15 2.593,16 1.072,18 2.272,19 6.863,20 12.374,21 14.991,22 17.617,23 19,24 20.254,25 -0.036,26 -0.014,27 0.8,30 2,31 3,33 1.447,34 0.037,40 4.53,41 2.364,42 3.009,43 3.741,44 4.5,45 5.27,46 6.046,47 6.825,48 7.488,49 0.222,50 0.722,51 1.941,52 0.325,53 0.268,54 0.188,55 0.125,56 0.082,57 0.054,58 0.035,59 0.183,60 3,61 0.877,62 1.924,63 0.34,64 1.502,65 0.95,66 38.6,67 2.462,68 0.136,69 1.513,70 0.317,71 1,72 7.117,73 9.758,74 0.33,75 0.858,76 -0.015,77 0.576,78 -0.074,79 3.821,80 3.111,81 0.107,82 0.323,83 5.692,84 3.821,85 3.821,88 17.597,89 1,90 1.911,92 1.084,93 0.612,94 -0.004,95 0.097,96 0.058,97 3.944,98 13.853,99 16.409,100 0.03,101 0.012,102 0.185,103 16.629,104 0.797,105 6,106 0.134,107 0.587,108 3.796,109 3.833,110 3.704,111 3,112 1,113 1,114 1,115 3.806,116 1.497,117 0.03,118 0.912,119 0.831,120 0.953,121 2,122 0.304,123 0.544,124 0.235,125 0.179,126 0.165,127 1,128 6,129 3,130 2,131 3,132 57.278,133 23.252,134 5.806,135 2.993,136 4.004,137 3.806,138 0.068,139 1.497,143 0.902,144 3.744,145 -0.035,146 0.08,147 8.395,148 10,149 12,150 5,151 3.459,152 3,153 1.948,154 1,155 0.91,157 5.621,158 32.123,159 5.455,160 7.902,161 4.179,162 18.966,163 0.854,164 1.558,165 3.976,166 3.9,167 3.587,168 110.693,169 1.447,170 1.439,171 1,172 2,173 1.451,174 -0.172,175 0.944,176 1.582,177 0.796,178 0.029,179 3.708,180 3.832,181 5.354,182 235.422,183 23.859,184 -0.176,185 4.28,186 2,190 17.597,191 60.128,192 110.693,193 110.693,194 4.28,195 69.64,196 69.64,197 20.444,198 24.445,199 24.875,200 2,201 0.601,202 -0.066,203 6.034,204 0.923,205 8.171,206 9.362,207 3.63,209 3.138,211 109.139,212 103.901,213 3.138,215 0.47,216 0.291,217 1.148,218 0.568,219 0.843,220 7.433,223 11.349,224 76.788,225 0.655,226 0.932,227 1.265,228 0.014,229 7,230 0.023,231 7.493,232 0.796,233 0.796,234 0.854,235 0.854,236 4.891,237 6.821,238 -0.071,239 1.788,240 -0.133,241 10.284,242 11.404,243 13.5,244 65.866,246 65.866,247 6.6,248 6.6,249 3.718,250 1.228,251 6.043,252 8.169,253 10.263,254 0.114,255 0.665,256 2.8,257 0.881,258 2.8,259 50.29,260 0.855,261 13.439,262 14.463,263 15.534,264 16.58,265 8.4,266 86.94,267 1,268 5.389,269 61,270 4,271 34.443,272 14.544,273 28.429,274 0.829,275 17.53,276 119.743,277 119.743,278 2.995,279 4.334,280 4.658,281 4.331,282 7.09,283 6.616,284 8.406,285 9.748,286 8.92,287 11.108,288 12.481,289 2.995,290 1,291 1.229,292 50,296 89.342,297 119.743,298 14.473,299 12.406,300 0.822,301 5.263,302 13,303 1.201,304 3.563,305 2.043,306 0.03,307 4.5,308 2.403,309 4,310 0.663,311 4,312 1.095,313 0.014,314 0.317,315 465.857,316 6.97,317 1.184,318 19.064,319 20.855,320 12.359,321 22.653,322 24.458,323 26.267,324 28.08,325 0.008,326 18.818,327 10.727,328 1.818,329 4.726,330 15.632,331 16.699,332 11.036,333 8.336,334 11.599,335 1.957,336 4.509,337 8.737,338 3.407,339 6.139,348 2,349 3,351 1,353 2,354 7.426,355 6.493,356 5.314,357 84,358 9.7,359 0.9,360 0.57,361 5.529,362 22,364 5.238,365 3.305,366 3.202,367 8.053,368 2.553,369 1.036,370 4.729,371 0.88,372 5,373 3.844,374 1,375 328.518,376 3,377 1.497,378 2.403,379 5.773,380 90.314,381 6.873,382 0.273,383 3.829,384 3.957,385 3.288,386 3.322,387 5.022,388 3.283,389 4.31,390 4.512,391 3.563,392 3.656,393 5.406,394 3.595,395 4.518,396 4.699,397 3.659,398 3.822,399 5.787,400 3.736,401 4.675,402 4.907,403 9.398}