@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5831 @attribute molecule_id {CHEMBL1765146,CHEMBL1765147,CHEMBL1765148,CHEMBL1765149,CHEMBL1765150,CHEMBL2096957,CHEMBL2326220,CHEMBL2326221,CHEMBL2326222,CHEMBL2326223,CHEMBL2326224,CHEMBL2326225,CHEMBL2326226,CHEMBL2326227,CHEMBL2326228,CHEMBL2326229,CHEMBL2326230,CHEMBL2326231,CHEMBL2326232,CHEMBL2326233,CHEMBL2326234,CHEMBL2326235,CHEMBL2326236,CHEMBL2326237,CHEMBL2326238,CHEMBL258540,CHEMBL258541,CHEMBL259192,CHEMBL259786,CHEMBL260601,CHEMBL261432,CHEMBL261473,CHEMBL261562,CHEMBL262598,CHEMBL405827,CHEMBL406087,CHEMBL407221,CHEMBL408745,CHEMBL409012,CHEMBL923} @attribute ATSC3p numeric @attribute Hy numeric @attribute ATS4m numeric @attribute MATS5s numeric @attribute SpDiam_AEA.dm. numeric @attribute SpMax3_Bh.m. numeric @attribute X4v numeric @attribute X5v numeric @attribute X3v numeric @attribute ATS3m numeric @attribute GATS5s numeric @attribute MATS4m numeric @attribute Eig05_AEA.dm. numeric @attribute MATS2p numeric @attribute SpMax4_Bh.m. numeric @attribute X4sol numeric @attribute GATS2s numeric @attribute GATS3i numeric @attribute X5sol numeric @attribute ZM2Mad numeric @attribute GATS3p numeric @attribute GATS5e numeric @attribute ZM1Mad numeric @attribute Eig01_AEA.dm. numeric @attribute SpMax1_Bh.m. numeric @attribute SpMax_AEA.dm. numeric @attribute SssNH numeric @attribute GATS4s numeric @attribute MATS4e numeric @attribute MATS4s numeric @attribute ATSC1s numeric @attribute ATSC2s numeric @attribute GATS4e numeric @attribute GATS6m numeric @attribute GATS1e numeric @attribute MATS1p numeric @attribute MATS5e numeric @attribute ATSC7e numeric @attribute SpDiam_AEA.ri. numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS3p numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS4p numeric @attribute ATS4s numeric @attribute ATS4v numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5s numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6s numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7m numeric @attribute ATS7p numeric @attribute ATS7s numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8m numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1e numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2v numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3s numeric @attribute ATSC3v numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5e numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5s numeric @attribute ATSC5v numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6s numeric @attribute ATSC6v numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7s numeric @attribute ATSC7v numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC2 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C. numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.009 numeric @attribute C.011 numeric @attribute C.013 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.027 numeric @attribute CATS2D_01_DA numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_DN numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_DN numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_NL numeric @attribute CATS2D_03_PL numeric @attribute CATS2D_03_PN numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AN numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_DP numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL numeric @attribute CATS2D_04_PL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AN numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_05_NL numeric @attribute CATS2D_05_PL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_LL numeric @attribute CATS2D_09_NL numeric @attribute CENT numeric @attribute Chi0_AEA.bo. numeric @attribute Chi0_AEA.dm. numeric @attribute Chi0_AEA.ed. numeric @attribute Chi0_AEA.ri. numeric @attribute Chi0_EA numeric @attribute Chi0_EA.bo. numeric @attribute Chi0_EA.dm. numeric @attribute Chi0_EA.ed. numeric @attribute Chi0_EA.ri. numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.bo. numeric @attribute Chi1_EA.dm. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CIC0 numeric @attribute CIC1 numeric @attribute CIC2 numeric @attribute CIC3 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute CID numeric @attribute CMC.50 numeric @attribute CMC.80 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr05 numeric @attribute D.Dtr06 numeric @attribute DECC numeric @attribute DELS numeric @attribute Depressant.80 numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_05 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute DLS_cons numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.bo. numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.bo. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.bo. numeric @attribute Eig03_EA.ed. numeric @attribute Eig03_EA.ri. numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ed. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA numeric @attribute Eig04_EA.bo. numeric @attribute Eig04_EA.ed. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.ed. numeric @attribute Eig05_EA.ri. numeric @attribute Eig06_AEA.bo. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA numeric @attribute Eig06_EA.bo. numeric @attribute Eig06_EA.ed. numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_AEA.bo. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.bo. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig08_EA.bo. numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.dm. numeric @attribute Eig09_AEA.ed. numeric @attribute pXC50 numeric @data {1 10.48,2 3.015,3 3.826,4 -0.11,5 5.467,6 3.635,7 4.174,8 1.579,9 6.784,10 3.933,11 0.946,12 0.051,13 1.504,14 -0.042,15 3.457,16 5.983,17 0.333,18 1.215,19 2.039,20 191.181,21 1.206,22 0.98,23 170.132,24 3.555,25 4.62,26 3.555,27 2.716,28 0.576,29 0.576,30 0.517,31 50.199,32 163.473,33 0.529,34 0.869,35 1.164,36 -0.097,37 -0.124,38 0.481,39 5.548,40 1.641,41 10.85,42 0.587,43 0.345,44 77.47,45 7.05,47 3.877,48 4.01,49 3.701,50 3.411,51 4.811,52 3.248,53 4.483,54 4.67,55 3.845,56 3.795,57 6.004,58 3.56,59 4.82,60 5.086,61 3.86,62 5.75,63 3.65,64 4.879,65 5.127,66 3.782,67 6.499,68 3.59,69 4.745,70 5.036,71 3.315,72 3.671,73 5.692,74 3.428,75 4.591,76 4.883,77 3.236,78 3.576,79 5.49,80 3.318,81 4.503,82 4.79,83 3.181,84 3.485,85 5.438,86 3.23,87 4.406,88 4.688,89 3.123,90 3.385,91 5.384,92 3.133,93 0.287,94 0.6,95 18.925,96 5.984,97 6.389,98 0.79,99 0.89,100 30.737,101 11.035,102 10.633,103 0.77,104 0.994,105 43.008,106 135.927,107 12.867,108 1.731,109 0.929,110 40.317,111 10.492,112 293.036,113 12.507,114 0.686,115 0.833,116 33.9,117 9.261,118 121.091,119 11.35,120 0.501,121 0.743,122 29.303,123 8.667,124 93.615,125 10.299,126 0.672,127 27.291,128 7.943,129 89.672,130 9.266,131 0.461,132 0.601,133 25.278,134 7.22,135 85.728,136 8.233,137 78,138 25,139 0.294,140 0.462,141 0.622,142 0.725,143 0.795,144 0.832,145 3.054,146 1.637,147 -2.67,148 -2.69,149 -2.61,150 23.4,151 1,152 7,155 2,157 1,164 7,167 1,169 6,175 1,176 6,177 5,184 6,185 8,186 1,188 4,195 1,196 3,197 2,200 2,202 5,203 2,204 2,206 2,207 5,208 1,209 2,211 2,212 5,214 2,216 2,217 5,219 2,220 552,221 12.3,222 12.3,223 12.3,224 12.3,225 12.3,226 11.913,227 6.325,228 7.814,229 12.365,230 9.381,231 9.381,232 9.381,233 9.381,234 9.381,235 8.696,236 7.5,237 3.733,238 9.473,239 3.914,240 2.974,241 2.078,242 1.505,243 1.112,244 0.91,245 3.66,247 1,248 402,249 5,252 1.88,253 40.091,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 45.833,264 217,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.936,282 2.049,283 4.316,284 2.922,285 1.932,286 1.936,287 4.018,288 1.914,289 2.755,290 1.834,291 3.906,292 2.712,293 1.74,294 1.752,295 3.683,296 1.69,297 2.48,298 3.656,299 2.429,300 1.449,301 1.47,302 3.076,303 1.417,304 2.132,305 1.122,306 3.305,307 2.083,308 1.09,309 1.11,310 2.255,311 1.082,312 1.714,313 0.735,314 2.896,315 1.657,316 0.674,317 0.685,318 1.32,319 0.662,320 1.243,321 0.266,322 2.697,323 1.189,324 0.207,325 0.209,326 0.384,327 0.203,328 0.769,329 -0.209,330 2.435,331 6.357} {0 CHEMBL1765147,1 11.15,2 2.939,3 3.855,4 -0.1,5 5.481,6 3.645,7 4.35,8 1.704,9 7.034,10 3.96,11 0.926,12 0.055,13 1.582,14 -0.049,15 3.486,16 6.16,17 0.33,18 1.2,19 2.164,20 195.181,21 1.194,22 0.961,23 174.132,24 3.555,25 4.62,26 3.555,27 2.725,28 0.568,29 0.577,30 0.52,31 48.245,32 163.161,33 0.523,34 0.857,35 1.156,36 -0.093,37 -0.114,38 0.464,39 5.55,40 1.616,41 11.619,42 1.044,43 1.089,44 82.071,45 6.907,47 3.935,48 4.07,49 3.73,50 3.468,51 4.853,52 3.305,53 4.545,54 4.736,55 3.873,56 3.853,57 6.027,58 3.619,59 4.885,60 5.156,61 3.924,62 5.789,63 3.709,64 4.94,65 5.194,66 3.85,67 6.517,68 3.653,69 4.815,70 5.109,71 3.364,72 3.747,73 5.733,74 3.501,75 4.672,76 4.967,77 3.288,78 3.659,79 5.54,80 3.399,81 4.591,82 4.883,83 3.236,84 3.576,85 5.49,86 3.318,87 4.503,88 4.79,89 3.181,90 3.485,91 5.438,92 3.23,93 0.275,94 0.64,95 19.896,96 6.313,97 6.882,98 0.783,99 0.953,100 32.174,101 11.587,102 11.436,103 0.742,104 1.072,105 44.867,106 130.815,107 13.874,108 1.737,109 1.007,110 42.073,111 11.169,112 294.256,113 13.502,114 0.66,115 0.91,116 35.492,117 9.942,118 116.55,119 12.346,120 0.481,121 0.819,122 30.955,123 9.351,124 90.222,125 11.297,126 0.748,127 28.975,128 8.63,129 86.738,130 10.268,131 0.446,132 0.677,133 26.996,134 7.909,135 83.253,136 9.239,137 79,138 26,139 0.285,140 0.445,141 0.599,142 0.7,143 0.774,144 0.823,145 3.099,146 1.63,147 -2.95,148 -2.95,149 -2.85,150 24,151 1,152 8,155 2,157 1,164 8,167 1,169 7,175 1,176 6,177 6,184 6,185 8,186 1,188 5,195 1,196 4,197 2,200 2,202 5,203 3,204 2,206 2,207 5,208 2,209 2,211 2,212 5,213 1,214 2,216 2,217 5,219 2,220 640,221 13.007,222 13.007,223 13.007,224 13.007,225 13.007,226 12.62,227 6.325,228 8.314,229 13.072,230 9.881,231 9.881,232 9.881,233 9.881,234 9.881,235 9.196,236 7.5,237 3.983,238 9.973,239 4.028,240 3.121,241 2.245,242 1.675,243 1.255,244 0.975,245 3.71,247 1,248 454,249 5.099,252 2.054,253 40.411,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 47.833,264 244,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.945,282 2.05,283 4.316,284 2.934,285 1.942,286 1.945,287 4.021,288 1.928,289 2.788,290 1.865,291 3.921,292 2.752,293 1.776,294 1.786,295 3.736,296 1.733,297 2.547,298 3.708,299 2.499,300 1.521,301 1.539,302 3.219,303 1.483,304 2.239,305 1.231,306 3.401,307 2.195,308 1.202,309 1.222,310 2.505,311 1.192,312 1.871,313 0.88,314 3.035,315 1.82,316 0.831,317 0.845,318 1.666,319 0.821,320 1.45,321 0.472,322 2.697,323 1.397,324 0.414,325 0.42,326 0.787,327 0.407,328 1,329 0.022,330 2.626,331 7.167} {0 CHEMBL1765148,1 11.822,2 2.869,3 3.884,4 -0.092,5 5.492,6 3.653,7 4.527,8 1.829,9 7.284,10 3.985,11 0.91,12 0.057,13 1.644,14 -0.056,15 3.51,16 6.337,17 0.327,18 1.187,19 2.289,20 199.181,21 1.184,22 0.944,23 178.132,24 3.555,25 4.62,26 3.555,27 2.733,28 0.561,29 0.577,30 0.523,31 46.419,32 162.773,33 0.518,34 0.849,35 1.149,36 -0.09,37 -0.105,38 0.447,39 5.552,40 1.592,41 12.409,42 1.5,43 2.249,44 86.672,45 6.781,47 3.99,48 4.127,49 3.757,50 3.521,51 4.893,52 3.36,53 4.603,54 4.798,55 3.901,56 3.908,57 6.049,58 3.674,59 4.946,60 5.221,61 3.983,62 5.825,63 3.764,64 4.998,65 5.256,66 3.914,67 6.535,68 3.711,69 4.88,70 5.177,71 3.41,72 3.818,73 5.772,74 3.569,75 4.747,76 5.045,77 3.338,78 3.736,79 5.587,80 3.474,81 4.672,82 4.967,83 3.288,84 3.659,85 5.54,86 3.399,87 4.591,88 4.883,89 3.236,90 3.576,91 5.49,92 3.318,93 0.263,94 0.68,95 20.843,96 6.644,97 7.373,98 0.776,99 1.016,100 33.59,101 12.138,102 12.237,103 0.716,104 1.15,105 46.681,106 126.05,107 14.876,108 1.741,109 1.085,110 43.798,111 11.846,112 295.201,113 14.493,114 0.635,115 0.987,116 37.068,117 10.622,118 112.272,119 13.34,120 0.463,121 0.895,122 32.585,123 10.035,124 86.976,125 12.291,126 0.824,127 30.635,128 9.316,129 83.875,130 11.266,131 0.432,132 0.752,133 28.685,134 8.598,135 80.774,136 10.24,137 82,138 27,139 0.277,140 0.429,141 0.577,142 0.675,143 0.75,144 0.811,145 3.143,146 1.624,147 -3.22,148 -3.21,149 -3.08,150 24.5,151 1,152 9,155 2,157 1,164 9,167 1,169 8,175 1,176 6,177 7,184 6,185 8,186 1,188 6,195 1,196 5,197 2,200 2,202 5,203 4,204 2,206 2,207 5,208 3,209 2,211 2,212 5,213 2,214 2,216 2,217 5,218 1,219 2,220 728,221 13.714,222 13.714,223 13.714,224 13.714,225 13.714,226 13.327,227 6.325,228 8.814,229 13.779,230 10.381,231 10.381,232 10.381,233 10.381,234 10.381,235 9.696,236 7.5,237 4.233,238 10.473,239 4.136,240 3.259,241 2.405,242 1.843,243 1.41,244 1.062,245 3.758,246 1,247 1,248 510,249 5.196,252 2.19,253 40.688,254 1,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 49.833,264 273,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.952,282 2.05,283 4.316,284 2.943,285 1.95,286 1.952,287 4.023,288 1.939,289 2.815,290 1.888,291 3.933,292 2.785,293 1.806,294 1.814,295 3.777,296 1.769,297 2.602,298 3.75,299 2.557,300 1.581,301 1.596,302 3.332,303 1.539,304 2.328,305 1.327,306 3.479,307 2.286,308 1.295,309 1.314,310 2.709,311 1.281,312 2,313 0.999,314 3.151,315 1.955,316 0.963,317 0.978,318 1.958,319 0.955,320 1.623,321 0.644,322 2.783,323 1.573,324 0.588,325 0.596,326 1.144,327 0.578,328 1.211,329 0.23,330 2.697,331 6.061} {0 CHEMBL1765149,1 12.495,2 2.803,3 3.911,4 -0.085,5 5.501,6 3.661,7 4.704,8 1.954,9 7.534,10 4.011,11 0.895,12 0.059,13 1.695,14 -0.062,15 3.53,16 6.513,17 0.325,18 1.175,19 2.414,20 203.181,21 1.174,22 0.929,23 182.132,24 3.555,25 4.62,26 3.555,27 2.739,28 0.555,29 0.578,30 0.525,31 44.715,32 162.335,33 0.514,34 0.842,35 1.143,36 -0.086,37 -0.098,38 0.431,39 5.553,40 1.57,41 13.174,42 1.956,43 3.826,44 91.273,45 6.668,47 4.042,48 4.181,49 3.784,50 3.572,51 4.932,52 3.411,53 4.658,54 4.857,55 3.928,56 3.96,57 6.07,58 3.727,59 5.003,60 5.282,61 4.039,62 5.861,63 3.817,64 5.052,65 5.315,66 3.974,67 6.553,68 3.767,69 4.941,70 5.241,71 3.454,72 3.884,73 5.809,74 3.632,75 4.817,76 5.118,77 3.385,78 3.807,79 5.631,80 3.544,81 4.747,82 5.045,83 3.338,84 3.736,85 5.587,86 3.474,87 4.672,88 4.967,89 3.288,90 3.659,91 5.54,92 3.399,93 0.253,94 0.719,95 21.77,96 6.976,97 7.864,98 0.77,99 1.08,100 34.988,101 12.69,102 13.036,103 0.692,104 1.227,105 48.459,106 121.61,107 15.874,108 1.744,109 1.163,110 45.497,111 12.524,112 295.935,113 15.481,114 0.612,115 1.064,116 38.633,117 11.303,118 108.253,119 14.329,120 0.445,121 0.972,122 34.199,123 10.718,124 83.889,125 13.282,126 0.9,127 32.275,128 10.002,129 81.111,130 12.26,131 0.417,132 0.828,133 30.351,134 9.285,135 78.333,136 11.238,137 83,138 28,139 0.269,140 0.414,141 0.557,142 0.652,143 0.727,144 0.791,145 3.185,146 1.618,147 -3.48,148 -3.46,149 -3.31,150 25,151 1,152 10,155 2,157 1,164 10,167 1,169 9,175 1,176 6,177 8,184 6,185 8,186 1,188 7,195 1,196 6,197 2,200 2,202 5,203 5,204 2,206 2,207 5,208 4,209 2,211 2,212 5,213 3,214 2,216 2,217 5,218 2,219 2,220 838,221 14.421,222 14.421,223 14.421,224 14.421,225 14.421,226 14.034,227 6.325,228 9.314,229 14.486,230 10.881,231 10.881,232 10.881,233 10.881,234 10.881,235 10.196,236 7.5,237 4.483,238 10.973,239 4.237,240 3.39,241 2.557,242 2.005,243 1.567,244 1.192,245 3.804,247 1,248 568,249 5.292,252 2.34,253 40.931,254 1,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 51.833,264 303,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.958,282 2.051,283 4.316,284 2.951,285 1.956,286 1.958,287 4.025,288 1.947,289 2.837,290 1.906,291 3.943,292 2.812,293 1.83,294 1.837,295 3.81,296 1.798,297 2.648,298 3.784,299 2.607,300 1.631,301 1.644,302 3.423,303 1.589,304 2.402,305 1.41,306 3.544,307 2.362,308 1.374,309 1.392,310 2.875,311 1.355,312 2.108,313 1.101,314 3.249,315 2.068,316 1.074,317 1.09,318 2.204,319 1.067,320 1.769,321 0.784,322 2.916,323 1.723,324 0.735,325 0.746,326 1.457,327 0.726,328 1.394,329 0.413,330 2.697,331 7.032} {0 CHEMBL1765150,1 13.843,2 2.686,3 3.965,4 -0.074,5 5.514,6 3.672,7 5.057,8 2.204,9 8.034,10 4.059,11 0.871,12 0.062,13 1.769,14 -0.073,15 3.56,16 6.867,17 0.322,18 1.156,19 2.664,20 211.181,21 1.158,22 0.906,23 190.132,24 3.555,25 4.62,26 3.555,27 2.75,28 0.546,29 0.577,30 0.527,31 41.642,32 161.383,33 0.508,34 0.834,35 1.133,36 -0.08,37 -0.086,38 0.433,39 5.554,40 1.531,41 14.72,42 2.868,43 8.228,44 100.475,45 6.475,47 4.138,48 4.28,49 3.836,50 3.666,51 5.005,52 3.507,53 4.76,54 4.964,55 3.979,56 4.057,57 6.112,58 3.824,59 5.109,60 5.394,61 4.143,62 5.928,63 3.915,64 5.153,65 5.424,66 4.084,67 6.587,68 3.869,69 5.054,70 5.357,71 3.537,72 4.004,73 5.88,74 3.749,75 4.943,76 5.249,77 3.474,78 3.936,79 5.716,80 3.67,81 4.882,82 5.185,83 3.43,84 3.874,85 5.674,86 3.609,87 4.817,88 5.118,89 3.385,90 3.807,91 5.631,92 3.544,93 0.248,94 0.798,95 23.575,96 7.642,97 8.843,98 0.794,99 1.206,100 37.739,101 13.794,102 14.63,103 0.684,104 1.382,105 51.926,106 113.617,107 17.861,108 1.771,109 1.318,110 48.833,111 13.881,112 296.953,113 17.451,114 0.603,115 1.219,116 41.734,117 12.665,118 100.948,119 16.302,120 0.445,121 1.124,122 37.386,123 12.085,124 78.199,125 15.255,126 1.052,127 35.507,128 11.372,129 75.933,130 14.239,131 0.42,132 0.98,133 33.627,134 10.659,135 73.666,136 13.222,137 87,138 30,139 0.256,140 0.389,141 0.521,142 0.61,143 0.682,144 0.748,145 3.264,146 1.608,147 -3.99,148 -3.94,149 -3.74,150 25.8,151 1,152 12,155 2,157 1,164 12,167 1,169 11,175 1,176 6,177 10,184 6,185 8,186 1,188 9,195 1,196 8,197 2,200 2,202 5,203 7,204 2,206 2,207 5,208 6,209 2,211 2,212 5,213 5,214 2,216 2,217 5,218 4,219 2,220 1082,221 15.835,222 15.835,223 15.835,224 15.835,225 15.835,226 15.448,227 6.325,228 10.314,229 15.9,230 11.881,231 11.881,232 11.881,233 11.881,234 11.881,235 11.196,236 7.5,237 4.983,238 11.973,239 4.424,240 3.629,241 2.839,242 2.31,243 1.875,244 1.48,245 3.889,247 1,248 694,249 5.477,252 2.634,253 41.337,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 55.833,264 368,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.967,282 2.051,283 4.316,284 2.962,285 1.966,286 1.967,287 4.027,288 1.96,289 2.872,290 1.931,291 3.957,292 2.853,293 1.866,294 1.871,295 3.857,296 1.844,297 2.72,298 3.834,299 2.687,300 1.707,301 1.717,302 3.558,303 1.67,304 2.519,305 1.541,306 3.645,307 2.481,308 1.498,309 1.513,310 3.128,311 1.469,312 2.278,313 1.274,314 3.404,315 2.243,316 1.25,317 1.266,318 2.587,319 1.241,320 2,321 0.999,322 3.126,323 1.963,324 0.969,325 0.982,326 1.965,327 0.962,328 1.688,329 0.704,330 2.82,331 6.535} {0 CHEMBL2096957,1 11.122,2 2.66,3 3.9,4 -0.165,5 6.024,6 3.818,7 5.143,8 2.157,9 6.875,10 3.958,11 1.003,12 0.054,13 0.801,14 -0.057,15 3.145,16 5.922,17 0.362,18 1.213,19 1.919,20 185.463,21 1.232,22 1.004,23 163.686,24 4.233,25 4.626,26 4.233,28 0.761,29 0.465,30 0.416,31 67.11,32 160.674,33 0.703,34 0.908,35 1.244,36 -0.098,37 -0.163,38 0.585,39 5.598,40 1.864,41 6.071,42 -1.139,43 1.297,44 54.358,45 9.436,47 3.391,48 3.477,49 3.595,50 3.07,51 4.464,52 2.846,53 3.955,54 4.061,55 3.739,56 3.444,57 5.835,58 3.145,59 4.222,60 4.396,61 3.524,62 5.438,63 3.237,64 4.322,65 4.462,66 3.299,67 6.321,68 3.158,69 3.994,70 4.215,71 2.946,72 3.075,73 5.172,74 2.804,75 3.859,76 4.083,77 2.84,78 2.882,79 5.103,80 2.647,81 3.753,82 3.978,83 2.489,84 2.612,85 5.164,86 2.42,87 3.537,88 3.779,89 1.227,90 1.916,91 4.875,92 1.791,93 0.375,94 0.379,95 10.632,96 4.899,97 3.426,98 0.782,99 0.573,100 24.972,101 9.639,102 6.267,103 0.895,104 0.647,105 36.064,106 170.299,107 7.002,108 1.412,109 0.561,110 32.858,111 8.481,112 269.751,113 6.447,114 0.629,115 0.444,116 24.533,117 6.926,118 121.133,119 5.581,120 0.595,121 0.356,122 18.214,123 5.511,124 114.953,125 4.418,126 0.283,127 18.867,128 4.944,129 100.224,130 3.677,131 0.588,132 0.155,133 11.441,134 2.208,135 106.388,136 2.124,137 66,138 19,139 0.384,140 0.584,141 0.734,142 0.763,143 0.763,144 0.763,145 2.731,146 1.937,147 -0.54,148 -0.66,149 -0.8,150 17.9,151 1,152 1,155 2,157 1,164 1,169 1,176 4,177 1,178 2,181 2,184 4,185 4,186 4,197 2,200 2,202 4,204 2,206 2,207 4,220 220,221 8.057,222 8.057,223 8.057,224 8.057,225 8.057,226 7.67,227 2.329,228 4.814,229 8.268,230 6.381,231 6.381,232 6.381,233 6.381,234 6.381,235 5.696,236 1.017,237 2.233,238 6.704,239 2.944,240 1.972,241 1.241,242 1.098,243 1.098,244 1.098,245 3.291,248 150,249 4.359,252 0.929,253 36.788,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 33.333,264 85,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.773,282 2.791,283 4.313,284 2.597,285 1.747,286 1.769,287 3.913,288 1.467,289 2.232,290 2.387,291 3.564,292 2.125,293 1.159,294 1.197,295 2.52,296 1.107,297 1.454,298 2.804,299 1.272,300 0.384,301 0.394,302 0.688,303 0.333,304 0.656,305 0.584,306 2.697,307 0.346,308 -0.547,309 -0.552,310 -0.967,311 -0.465,312 0.637,313 -1,314 2,316 -1,317 -1,318 -2.898,319 -1,320 0.408,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 7.18} {0 CHEMBL2326220,1 15.879,2 2.049,3 4.234,4 0.287,5 6.534,6 4.169,7 7.181,8 4.032,9 9.003,10 4.174,11 0.695,12 0.18,13 1.888,14 -0.084,15 3.619,16 7.469,17 0.357,18 1.096,19 4.306,20 232.14,21 1.075,22 0.713,23 205.92,24 4.627,25 4.641,26 4.627,28 0.777,29 0.388,30 0.305,31 57.395,32 172.142,33 0.692,34 0.916,35 1.036,36 -0.07,37 0.24,38 0.569,39 5.635,40 1.658,41 11.591,42 0.943,43 0.889,44 87.936,45 7.568,47 3.938,48 4.05,49 3.874,50 3.545,51 4.87,52 3.359,53 4.548,54 4.714,55 3.991,56 3.93,57 6.049,58 3.676,59 4.898,60 5.142,61 4.047,62 5.885,63 3.783,64 4.949,65 5.172,66 3.952,67 6.493,68 3.76,69 4.844,70 5.09,71 3.752,72 3.83,73 6.307,74 3.608,75 4.694,76 4.959,77 3.416,78 3.71,79 5.687,80 3.458,81 4.6,82 4.873,83 3.355,84 3.628,85 5.556,86 3.366,87 4.513,88 4.78,89 3.306,90 3.542,91 5.508,92 3.282,93 0.313,94 0.665,95 20.339,96 7.256,97 7.054,98 0.794,99 1.025,100 35.807,101 13.478,102 12.156,103 0.885,104 1.208,105 54.927,106 171.809,107 14.92,108 1.699,109 1.142,110 52.748,111 13.555,112 324.487,113 14.318,114 1.228,115 1.026,116 43.818,117 12.362,118 259.394,119 13.333,120 0.66,121 0.903,122 35.416,123 10.688,124 132.133,125 11.736,126 0.827,127 32.938,128 10.004,129 112.553,130 10.836,131 0.546,132 0.752,133 30.8,134 9.246,135 107.93,136 9.771,137 94,138 28,139 0.291,140 0.443,141 0.596,142 0.696,143 0.77,144 0.819,145 3.144,146 1.77,147 -2.85,148 -2.86,149 -2.77,150 24,151 1,152 8,155 2,157 1,164 8,169 7,172 1,176 4,177 6,181 1,182 2,184 4,185 4,188 5,191 2,192 1,194 4,196 4,197 2,200 3,202 4,203 3,204 2,206 3,207 4,208 2,209 2,211 3,212 4,213 1,214 2,216 3,217 4,219 2,220 748,221 13.455,222 13.455,223 13.455,224 13.455,225 13.455,226 12.913,227 2.741,228 8.443,229 13.746,230 10.364,231 10.364,232 10.364,233 10.364,234 10.364,235 9.387,236 1.496,237 4.047,238 10.779,239 3.986,240 3.121,241 2.245,242 1.675,243 1.255,244 0.975,245 3.754,248 475,249 5.292,252 1.992,253 49.793,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 50.333,264 255,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.634,282 2.791,283 5.073,284 3.173,285 2.335,286 2.806,287 6.199,288 1.967,289 2.901,290 2.399,291 4.157,292 2.887,293 1.894,294 1.901,295 3.789,296 1.848,297 2.627,298 3.885,299 2.602,300 1.611,301 1.624,302 3.269,303 1.585,304 2.24,305 1.579,306 3.584,307 2.204,308 1.215,309 1.228,310 2.787,311 1.197,312 2.081,313 1.123,314 3.176,315 1.886,316 0.907,317 0.974,318 2.081,319 0.88,320 1.684,321 0.678,322 2.787,323 1.596,324 0.601,325 0.628,326 1.113,327 0.597,328 1.138,329 0.524,330 2.697,331 5} {0 CHEMBL2326221,1 12.802,2 2.377,3 4.259,4 0.421,5 6.922,6 4.169,7 7.021,8 4.283,9 8.208,10 4.116,11 0.77,12 0.155,13 1.547,14 -0.063,15 3.468,16 6.852,17 0.423,18 1.134,19 4.763,20 237.932,21 1.1,22 0.781,23 203.704,24 5.131,25 4.772,26 5.131,28 0.964,29 0.214,30 0.112,31 90.465,32 220.313,33 0.855,34 1.133,35 1.03,36 -0.109,37 0.359,38 0.831,39 5.643,40 1.817,41 7.5,42 -1.242,43 1.543,44 64.408,45 9.007,47 3.646,48 3.724,49 3.825,50 3.28,51 4.677,52 3.09,53 4.257,54 4.368,55 3.948,56 3.655,57 6.099,58 3.429,59 4.606,60 4.796,61 3.769,62 5.842,63 3.541,64 4.672,65 4.834,66 3.673,67 6.444,68 3.534,69 4.603,70 4.762,71 3.871,72 3.485,73 6.653,74 3.38,75 4.337,76 4.544,77 3.182,78 3.275,79 5.675,80 3.082,81 4.119,82 4.341,83 2.952,84 3.078,85 5.38,86 2.858,87 3.931,88 4.176,89 2.842,90 2.914,91 5.127,92 2.667,93 0.427,94 0.487,95 14.693,96 5.868,97 4.536,98 0.975,99 0.731,100 28.595,101 10.915,102 8.147,103 1.317,104 0.848,105 45.198,106 275.893,107 9.821,108 1.867,109 0.792,110 44.269,111 10.957,112 394.418,113 9.373,114 1.903,115 0.672,116 38.137,117 9.322,118 418.127,119 8.411,120 1.053,121 0.538,122 29.141,123 7.478,124 216.922,125 6.755,126 0.432,127 21.905,128 6.068,129 167.015,130 5.569,131 0.662,132 0.358,133 19.737,134 5.402,135 128.265,136 4.816,137 102,138 26,139 0.344,140 0.547,141 0.714,142 0.785,143 0.785,144 0.785,145 2.959,146 1.834,147 -0.39,148 -0.52,149 -0.67,150 19.4,151 1,152 3,155 2,157 1,164 3,165 1,169 2,172 2,176 4,177 1,181 2,182 4,184 4,185 4,191 4,192 2,194 8,197 2,200 4,202 4,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,220 384,221 10.212,222 10.212,223 10.212,224 10.212,225 10.212,226 9.486,227 3.152,228 5.923,229 10.479,230 8.353,231 8.353,232 8.353,233 8.353,234 8.353,235 7.045,236 2.145,237 2.778,238 8.787,239 3.353,240 2.279,241 1.396,242 1.021,243 1.021,244 1.021,245 3.54,248 244,249 5.099,252 1.333,253 56.203,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 43.333,264 135,265 4.822,266 7.623,267 4.568,268 3.58,269 4.491,270 2.95,271 13.51,272 3.549,273 4.606,274 3.54,275 6.69,276 3.997,277 3.132,278 4.07,279 10.826,280 2.791,281 4.125,282 2.791,283 6.303,284 3.791,285 2.791,286 3.449,287 9.175,288 2.656,289 2.658,290 2.399,291 4.287,292 2.637,293 1.642,294 1.656,295 3.362,296 1.632,297 2.164,298 3.724,299 1.977,300 1,301 1.074,302 2.908,303 0.969,304 1.784,305 0.774,306 3.247,307 1.698,308 0.703,309 0.737,310 1.215,311 0.698,312 1,313 0.461,314 2.78,315 0.618,316 -0.336,317 -0.345,318 -0.556,319 -0.311,320 0.75,321 -0.029,322 2.697,323 0.172,324 -0.733,325 -0.821,326 -2.631,327 -0.641,328 0.691,329 -0.767,330 2,331 5} {0 CHEMBL2326222,1 15.287,2 2.125,3 4.171,4 0.001,5 6.954,6 4.069,7 8.386,8 5.433,9 9.512,10 4.127,11 0.788,12 0.181,13 2.111,14 -0.078,15 3.577,16 7.115,17 0.311,18 1.196,19 4.056,20 220.814,21 1.144,22 0.821,23 195.816,24 5.096,25 4.631,26 5.096,28 0.619,29 0.488,30 0.41,31 48.5,32 163.507,33 0.541,34 0.981,35 1.141,36 -0.03,37 -0.021,38 0.498,39 5.633,40 1.641,41 10,42 1.245,43 1.549,44 83.059,45 7.434,47 3.872,48 3.989,49 3.81,50 3.501,51 4.785,52 3.29,53 4.479,54 4.646,55 3.941,56 3.891,57 5.983,58 3.61,59 4.797,60 5.034,61 4.012,62 5.737,63 3.732,64 4.933,65 5.172,66 3.976,67 6.439,68 3.735,69 4.81,70 5.078,71 3.649,72 3.902,73 5.813,74 3.615,75 4.797,76 5.05,77 3.385,78 3.728,79 5.879,80 3.479,81 4.612,82 4.917,83 3.255,84 3.588,85 5.478,86 3.287,87 4.404,88 4.677,89 3.197,90 3.444,91 5.37,92 3.161,93 0.269,94 0.632,95 19.6,96 7.084,97 6.805,98 0.779,99 0.979,100 37.383,101 13.45,102 11.63,103 0.678,104 1.153,105 50.889,106 127.109,107 14.123,108 1.563,109 1.156,110 51.194,111 14.155,112 292.327,113 14.655,114 0.561,115 1.076,116 46.834,117 14.272,118 106.931,119 13.934,120 0.824,121 0.927,122 38.916,123 11.033,124 154.36,125 11.907,126 0.803,127 33.706,128 10.11,129 94.464,130 10.829,131 0.429,132 0.676,133 28.169,134 8.581,135 82.768,136 8.775,137 90,138 26,139 0.294,140 0.455,141 0.657,142 0.753,143 0.806,144 0.821,145 3.055,146 1.958,147 -3.43,148 -3.41,149 -3.26,150 23.4,151 1,152 6,154 1,155 2,157 1,164 6,169 5,171 1,176 4,177 4,179 1,180 2,183 2,184 4,185 4,187 4,188 3,190 1,196 2,197 2,198 1,200 2,202 4,203 1,204 2,205 1,206 2,207 4,209 2,210 1,211 2,212 4,214 2,215 1,216 2,217 4,219 2,220 552,221 12.04,222 12.04,223 12.04,224 12.04,225 12.04,226 11.653,227 2.4,228 7.443,229 12.406,230 9.364,231 9.364,232 9.364,233 9.364,234 9.364,235 8.679,236 0.988,237 3.547,238 9.939,239 3.914,240 3.012,241 1.884,242 1.351,243 1.053,244 0.968,245 3.656,248 369,249 5.099,252 1.7,253 41.399,255 1,256 0.83,257 0.83,258 1,259 1,260 0.83,261 0.5,262 0.86,263 45.333,264 200,265 4.763,266 7.608,267 4.552,268 3.556,269 4.099,270 5.9,271 13.426,272 3.544,273 4.125,274 3.546,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.349,282 2.791,283 5.073,284 3.116,285 2.335,286 2.352,287 6.199,288 1.906,289 2.837,290 2.404,291 4.157,292 2.817,293 1.835,294 1.836,295 3.673,296 1.719,297 2.434,298 3.819,299 2.406,300 1.423,301 1.43,302 3.039,303 1.383,304 2.069,305 1.812,306 3.38,307 1.949,308 0.977,309 1.015,310 2.425,311 0.941,312 1.737,313 1.335,314 2.896,315 1.664,316 0.701,317 0.713,318 1.328,319 0.666,320 1.099,321 0.68,322 2.697,323 1.057,324 0.09,325 0.09,326 0.153,327 0.085,328 0.645,329 0.582,330 2.453,331 7.886} {0 CHEMBL2326223,1 9.078,2 3.19,3 3.795,4 -0.129,5 5.411,6 3.631,7 3.797,8 1.444,9 6.389,10 3.904,11 0.932,12 0.031,13 1.343,14 -0.014,15 3.369,16 5.644,17 0.337,18 1.262,19 1.753,20 186.347,21 1.241,22 0.949,23 164.465,24 3.556,25 4.62,26 3.556,27 2.77,28 0.569,29 0.545,30 0.484,31 54.126,32 164.603,33 0.519,34 1.15,35 1.186,36 -0.106,37 -0.129,38 0.916,39 5.541,40 1.697,41 8.333,42 -0.404,43 0.163,44 68.085,45 7.397,47 3.749,48 3.878,49 3.642,50 3.288,51 4.731,52 3.121,53 4.347,54 4.523,55 3.808,56 3.671,57 5.962,58 3.443,59 4.683,60 4.929,61 3.747,62 5.695,63 3.559,64 4.791,65 5.027,66 3.698,67 6.479,68 3.518,69 4.67,70 4.957,71 3.398,72 3.635,73 5.633,74 3.378,75 4.503,76 4.773,77 3.445,78 3.593,79 5.581,80 3.339,81 4.568,82 4.806,83 3.121,84 3.412,85 5.785,86 3.195,87 4.321,88 4.635,89 2.925,90 3.184,91 5.293,92 2.889,93 0.316,94 0.52,95 16.893,96 5.331,97 5.399,98 0.8,99 0.77,100 27.785,101 9.901,102 9.007,103 0.843,104 0.872,105 39.008,106 146.608,107 10.893,108 1.724,109 0.833,110 37.93,111 9.705,112 291.547,113 11.304,114 0.764,115 0.77,116 32.305,117 8.971,118 140.442,119 10.475,120 0.493,121 0.708,122 32.395,123 9.645,124 88.539,125 9.791,126 0.594,127 30.368,128 7.422,129 165.491,130 8.302,131 0.552,132 0.457,133 25.25,134 6.621,135 103.573,136 7.158,137 86,138 24,139 0.315,140 0.518,141 0.706,142 0.797,143 0.815,144 0.815,145 2.958,146 1.639,147 -1.16,148 -1.25,149 -1.33,150 22,151 2,152 4,155 1,156 1,157 1,164 4,167 2,169 4,175 1,176 6,177 3,184 6,185 8,186 1,188 2,195 1,196 1,197 4,200 4,202 9,203 1,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 396,221 10.626,222 10.626,223 10.626,224 10.626,225 10.626,226 10.239,227 7.906,228 6.387,229 10.692,230 8.347,231 8.347,232 8.347,233 8.347,234 8.347,235 7.662,236 12.5,237 2.996,238 8.446,239 3.661,240 2.562,241 1.549,242 1.061,243 0.964,244 0.964,245 3.547,248 273,249 4.899,252 1.519,253 40.075,255 1,256 1,257 0.83,258 1,259 1,260 0.83,261 1,262 0.95,263 41.833,264 150,265 4.761,266 7.605,267 4.551,268 3.551,269 4.097,270 0.4,271 13.4,272 3.549,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.373,282 2.531,283 5.041,284 3.334,285 2.369,286 2.373,287 6.108,288 2.286,289 2.632,290 1.665,291 4.267,292 2.614,293 1.623,294 1.629,295 3.587,296 1.607,297 2.343,298 3.591,299 2.236,300 1.256,301 1.307,302 2.947,303 1.229,304 1.71,305 0.72,306 3.083,307 1.684,308 0.691,309 0.696,310 1.227,311 0.686,312 1.164,313 0.214,314 2.697,315 1.041,316 0.08,317 0.081,318 0.182,319 0.076,320 0.637,321 -0.396,322 2.538,323 0.579,324 -0.416,325 -0.417,326 -0.685,327 -0.414,328 0.62,329 -1,330 2,331 6} {0 CHEMBL2326224,1 9.682,2 4.111,3 3.822,4 -0.129,5 5.94,6 3.608,7 3.478,8 1.255,9 6.498,10 4.103,11 0.952,12 -0.054,13 1.607,14 -0.008,15 3.374,16 5.18,17 0.448,18 1.327,19 1.748,20 206.87,21 1.39,22 0.979,23 181.313,24 4.068,25 4.629,26 4.068,27 2.482,28 0.861,29 0.341,30 0.307,31 66.936,32 180.351,33 0.83,34 0.91,35 1.202,36 -0.086,37 -0.141,38 0.658,39 5.928,40 1.72,41 9.316,42 -0.128,43 0.016,44 70.618,45 7.602,47 3.787,48 3.908,49 3.677,50 3.297,51 4.822,52 3.149,53 4.372,54 4.536,55 3.948,56 3.686,57 5.991,58 3.488,59 4.739,60 4.955,61 3.773,62 6.224,63 3.617,64 4.847,65 5.065,66 3.676,67 6.572,68 3.529,69 4.653,70 4.934,71 3.272,72 3.536,73 5.69,74 3.312,75 4.452,76 4.726,77 3.189,78 3.412,79 5.474,80 3.179,81 4.35,82 4.616,83 3.131,84 3.304,85 5.424,86 3.077,87 4.237,88 4.494,89 3.062,90 3.192,91 5.361,92 2.973,93 0.38,94 0.523,95 16.82,96 5.331,97 5.341,98 0.894,99 0.766,100 28.365,101 9.755,102 8.919,103 1.443,104 0.859,105 42.405,106 254.309,107 11.134,108 2.015,109 0.793,110 40.587,111 9.253,112 340.746,113 10.824,114 0.93,115 0.691,116 33.04,117 8.103,118 162.426,119 9.804,120 0.692,121 0.596,122 27.323,123 7.349,124 126.5,125 8.5,126 0.527,127 25.177,128 6.626,129 119.959,130 7.449,131 0.631,132 0.459,133 23.062,134 5.962,135 113.867,136 6.436,137 89,138 26,139 0.317,140 0.526,141 0.683,142 0.782,143 0.824,144 0.824,145 3.008,146 1.555,147 -0.41,148 -0.54,149 -0.7,150 21.4,151 1,152 5,155 2,159 1,164 5,167 1,168 2,169 4,173 2,174 5,175 1,176 6,177 3,184 6,185 8,186 1,188 2,195 2,196 1,197 2,200 2,202 6,204 2,206 2,207 6,209 2,211 2,212 5,214 2,216 2,217 5,219 2,220 492,221 11.308,222 11.308,223 11.308,224 11.308,225 11.308,226 10.938,227 7.791,228 6.844,229 11.397,230 8.81,231 8.81,232 8.81,233 8.81,234 8.81,235 8.154,236 9.493,237 3.185,238 8.972,239 3.672,240 2.541,241 1.684,242 1.149,243 0.923,244 0.923,245 3.601,247 1,248 325,249 5.099,252 1.529,253 46.268,255 0.75,256 0.67,257 0.67,258 0.8,259 1,260 0.67,261 0.5,262 0.72,263 44.833,264 177,265 5.098,266 8.764,267 4.934,268 3.955,269 4.39,270 0.4,271 17.118,272 3.87,273 4.125,274 2.791,275 6.732,276 3.791,277 2.791,278 3.449,279 9.487,280 2.791,281 3.006,282 2.097,283 4.961,284 2.901,285 1.926,286 2.006,287 5.4,288 1.881,289 2.833,290 1.839,291 3.887,292 2.73,293 1.756,294 1.828,295 3.704,296 1.7,297 2.492,298 3.635,299 2.431,300 1.455,301 1.484,302 2.923,303 1.417,304 2,305 1.129,306 3.283,307 1.943,308 0.983,309 0.991,310 1.852,311 0.94,312 1.407,313 0.522,314 3.268,315 1.366,316 0.397,317 0.398,318 0.7,319 0.383,320 0.782,321 -0.069,322 2.748,323 0.738,324 -0.23,325 -0.231,326 -0.405,327 -0.222,328 0.637,329 -0.644,330 2.353,331 6} {0 CHEMBL2326225,1 10.482,2 2.791,3 3.866,4 -0.156,5 6.018,6 3.802,7 4.813,8 2.185,9 6.442,10 3.901,11 0.977,12 0.069,13 0.625,14 -0.056,15 2.89,16 5.637,17 0.378,18 1.276,19 1.837,20 179.792,21 1.307,22 0.976,23 159.686,24 4.227,25 4.626,26 4.227,28 0.811,29 0.442,30 0.376,31 71.286,32 159.546,33 0.734,34 1.156,35 1.281,36 -0.11,37 -0.146,38 0.639,39 5.56,40 1.903,41 5.231,42 -1.663,43 2.764,44 49.833,45 10.007,47 3.289,48 3.366,49 3.562,50 2.985,51 4.402,52 2.754,53 3.841,54 3.927,55 3.706,56 3.354,57 5.808,58 3.049,59 4.092,60 4.241,61 3.415,62 5.377,63 3.135,64 4.203,65 4.315,66 3.166,67 6.3,68 3.065,69 3.937,70 4.171,71 2.874,72 2.966,73 5.134,74 2.68,75 3.667,76 3.862,77 2.487,78 2.569,79 5.141,80 2.395,81 3.537,82 3.779,83 1.227,84 1.916,85 4.875,86 1.791,87 2.455,88 2.918,89 0.081,90 1.008,91 2.565,92 0.606,93 0.397,94 0.341,95 8.972,96 4.621,97 2.891,98 0.774,99 0.511,100 23.418,101 9.128,102 5.417,103 0.919,104 0.565,105 33.651,106 178.525,107 5.792,108 1.35,109 0.478,110 25.178,111 7.322,112 264.235,113 5.154,114 0.709,115 0.394,116 25.781,117 6.813,118 135.975,119 5.144,120 0.612,121 0.264,122 17.258,123 4.784,124 106.799,125 3.257,126 0.154,127 11.717,128 2.354,129 116.371,130 2.141,131 0.133,132 0.053,133 6.734,134 1.095,135 23.222,136 1.363,137 63,138 18,139 0.405,140 0.597,141 0.709,142 0.743,143 0.743,144 0.704,145 2.666,146 1.973,147 -0.13,148 -0.27,149 -0.45,150 16,151 1,155 2,157 1,169 1,176 4,178 2,181 2,184 4,185 4,186 4,197 2,200 2,202 4,220 176,221 7.35,222 7.35,223 7.35,224 7.35,225 7.35,226 6.963,227 2.329,228 4.314,229 7.696,230 5.881,231 5.881,232 5.881,233 5.881,234 5.881,235 5.196,236 1.017,237 1.979,238 6.265,239 2.741,240 1.84,241 1.31,242 1.15,243 1.15,244 1.336,245 3.214,248 118,249 4.243,252 0.828,253 35.853,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 31.333,264 68,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.509,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.694,282 2.791,283 4.308,284 2.476,285 1.652,286 1.686,287 3.828,288 1.343,289 2,290 2.352,291 3.379,292 1.847,293 0.911,294 0.946,295 1.878,296 0.835,297 1,298 2.697,299 0.806,300 -0.086,301 -0.088,302 -0.143,303 -0.075,304 0.637,305 -0.335,306 2.422,308 -1,309 -1,310 -2.314,311 -0.995,312 0.563,313 -1,314 2,316 -1,317 -1,318 -3,319 -1,321 -1,322 2,324 -1,325 -1.158,326 -3,327 -1,329 -1,330 2,331 5.737} {0 CHEMBL2326226,1 11.76,2 2.545,3 3.957,4 -0.119,5 6.025,6 3.824,7 5.449,8 2.39,9 7.049,10 3.983,11 0.923,12 0.114,13 1.276,14 -0.059,15 3.307,16 6.187,17 0.35,18 1.185,19 2.121,20 189.463,21 1.196,22 0.942,23 167.686,24 4.233,25 4.626,26 4.233,28 0.726,29 0.487,30 0.436,31 63.216,32 161.176,33 0.67,34 0.952,35 1.216,36 -0.089,37 -0.13,38 0.564,39 5.614,40 1.825,41 6.867,42 -0.683,43 0.466,44 58.959,45 8.975,47 3.484,48 3.578,49 3.626,50 3.149,51 4.523,52 2.931,53 4.058,54 4.179,55 3.77,56 3.525,57 5.862,58 3.232,59 4.337,60 4.53,61 3.612,62 5.489,63 3.325,64 4.426,65 4.589,66 3.421,67 6.345,68 3.258,69 4.138,70 4.376,71 3.028,72 3.22,73 5.235,74 2.923,75 3.92,76 4.131,77 2.915,78 3,79 5.142,80 2.774,81 3.931,82 4.176,83 2.842,84 2.914,85 5.127,86 2.667,87 3.753,88 3.978,89 2.489,90 2.612,91 5.164,92 2.42,93 0.354,94 0.418,95 12.143,96 5.19,97 3.952,98 0.783,99 0.636,100 26.532,101 10.159,102 7.107,103 0.864,104 0.724,105 39.036,106 162.521,107 8.153,108 1.45,109 0.644,110 34.909,111 9.116,112 270.811,113 7.576,114 0.623,115 0.527,116 30.351,117 8.112,118 117.811,119 6.784,120 0.529,121 0.406,122 17.799,123 5.72,124 104.008,125 4.906,126 0.375,127 19.704,128 5.709,129 108.275,130 4.811,131 0.527,132 0.284,133 18.338,134 4.78,135 88.754,136 3.649,137 67,138 20,139 0.365,140 0.558,141 0.728,142 0.78,143 0.78,144 0.78,145 2.792,146 1.905,147 -0.92,148 -1.02,149 -1.12,150 19.4,151 1,152 2,155 2,157 1,164 2,169 2,176 4,177 1,178 2,181 2,184 4,185 4,186 4,188 1,197 2,200 2,202 4,204 2,206 2,207 4,209 2,211 2,212 4,220 267,221 8.764,222 8.764,223 8.764,224 8.764,225 8.764,226 8.377,227 2.329,228 5.314,229 8.975,230 6.881,231 6.881,232 6.881,233 6.881,234 6.881,235 6.196,236 1.017,237 2.483,238 7.186,239 3.13,240 2.162,241 1.315,242 1.057,243 1.057,244 1.057,245 3.363,248 184,249 4.472,252 1.111,253 37.524,255 1,256 1,257 1,258 1,259 1,260 0.83,261 1,262 0.98,263 35.333,264 103,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.827,282 2.791,283 4.315,284 2.699,285 1.809,286 1.824,287 3.957,288 1.611,289 2.391,290 2.395,291 3.684,292 2.273,293 1.335,294 1.37,295 2.935,296 1.224,297 1.773,298 3.061,299 1.628,300 0.707,301 0.726,302 1.376,303 0.636,304 1,305 0.617,306 2.697,307 0.855,308 -0.064,309 -0.065,310 -0.111,311 -0.057,312 0.637,313 -0.176,314 2.31,315 0.024,316 -0.874,317 -0.876,318 -1.655,319 -0.749,320 0.582,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,328 0.122,329 -1,330 2,331 7.319} {0 CHEMBL2326227,1 12.405,2 2.443,3 3.983,4 -0.095,5 6.025,6 3.827,7 5.572,8 2.606,9 7.299,10 4.009,11 0.868,12 0.131,13 1.531,14 -0.062,15 3.409,16 6.328,17 0.341,18 1.163,19 2.308,20 193.463,21 1.169,22 0.883,23 171.686,24 4.234,25 4.626,26 4.234,28 0.699,29 0.499,30 0.451,31 59.657,32 161.221,33 0.646,34 1.113,35 1.194,36 -0.082,37 -0.099,38 0.505,39 5.622,40 1.787,41 7.688,42 -0.226,43 0.051,44 63.56,45 8.596,47 3.569,48 3.669,49 3.657,50 3.222,51 4.578,52 3.01,53 4.151,54 4.285,55 3.801,56 3.601,57 5.888,58 3.313,59 4.441,60 4.649,61 3.692,62 5.539,63 3.405,64 4.521,65 4.701,66 3.517,67 6.366,68 3.344,69 4.263,70 4.513,71 3.16,72 3.351,73 5.304,74 3.047,75 4.075,76 4.305,77 2.999,78 3.155,79 5.206,80 2.897,81 3.988,82 4.22,83 2.916,84 3.029,85 5.165,86 2.791,87 3.931,88 4.176,89 2.842,90 2.914,91 5.127,92 2.667,93 0.335,94 0.456,95 13.537,96 5.491,97 4.471,98 0.782,99 0.698,100 28.077,101 10.687,102 7.94,103 0.832,104 0.8,105 41.715,106 155.025,107 9.269,108 1.477,109 0.721,110 37.522,111 9.741,112 271.355,113 8.663,114 0.6,115 0.609,116 31.344,117 8.802,118 112.075,119 7.859,120 0.53,121 0.488,122 23.714,123 6.934,124 102.382,125 6.111,126 0.425,127 19.311,128 5.936,129 98.49,130 5.295,131 0.51,132 0.376,133 19.31,134 5.592,135 97.748,136 4.781,137 70,138 21,139 0.348,140 0.533,141 0.715,142 0.793,143 0.793,144 0.793,145 2.849,146 1.878,147 -1.27,148 -1.36,149 -1.42,150 20.6,151 1,152 3,155 2,157 1,164 3,169 3,176 4,177 2,178 2,181 2,184 4,185 4,186 4,188 1,196 1,197 2,200 2,202 4,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,220 316,221 9.471,222 9.471,223 9.471,224 9.471,225 9.471,226 9.084,227 2.329,228 5.814,229 9.682,230 7.381,231 7.381,232 7.381,233 7.381,234 7.381,235 6.696,236 1.017,237 2.733,238 7.686,239 3.301,240 2.355,241 1.42,242 1.022,243 1.022,244 1.022,245 3.43,248 222,249 4.583,252 1.266,253 38.171,255 1,256 1,257 1,258 1,259 1,260 0.83,261 1,262 0.98,263 37.333,264 123,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.864,282 2.791,283 4.315,284 2.774,285 1.852,286 1.862,287 3.982,288 1.718,289 2.507,290 2.398,291 3.764,292 2.372,293 1.464,294 1.494,295 3.207,296 1.292,297 2,298 3.251,299 1.902,300 0.939,301 0.964,302 1.925,303 0.893,304 1.353,305 0.64,306 2.697,307 1.213,308 0.299,309 0.305,310 0.543,311 0.268,312 0.695,313 0.448,314 2.63,315 0.506,316 -0.42,317 -0.423,318 -0.754,319 -0.374,320 0.637,321 -0.729,322 2,324 -1,325 -1,326 -2.186,327 -0.997,328 0.497,329 -1,330 2,331 6.959} {0 CHEMBL2326228,1 13.055,2 2.351,3 4.008,4 -0.076,5 6.025,6 3.828,7 5.749,8 2.693,9 7.549,10 4.033,11 0.825,12 0.142,13 1.675,14 -0.066,15 3.478,16 6.504,17 0.333,18 1.146,19 2.407,20 197.463,21 1.147,22 0.841,23 175.686,24 4.234,25 4.626,26 4.234,28 0.678,29 0.508,30 0.462,31 56.47,32 161.03,33 0.628,34 1.009,35 1.177,36 -0.076,37 -0.08,38 0.507,39 5.627,40 1.751,41 8.471,42 0.23,43 0.053,44 68.161,45 8.278,47 3.647,48 3.752,49 3.686,50 3.289,51 4.631,52 3.082,53 4.237,54 4.381,55 3.83,56 3.671,57 5.913,58 3.387,59 4.534,60 4.755,61 3.767,62 5.586,63 3.48,64 4.608,65 4.801,66 3.605,67 6.387,68 3.423,69 4.373,70 4.634,71 3.216,72 3.454,73 5.363,74 3.152,75 4.207,76 4.452,77 3.134,78 3.294,79 5.278,80 3.025,81 4.133,82 4.381,83 3.001,84 3.18,85 5.227,86 2.912,87 3.988,88 4.22,89 2.916,90 3.029,91 5.165,92 2.791,93 0.317,94 0.495,95 14.838,96 5.798,97 4.984,98 0.779,99 0.76,100 29.602,101 11.219,102 8.766,103 0.8,104 0.877,105 44.18,106 147.922,107 10.361,108 1.497,109 0.798,110 39.946,111 10.376,112 271.338,113 9.729,114 0.577,115 0.686,116 32.977,117 9.463,118 107.014,119 8.899,120 0.511,121 0.57,122 25.155,123 7.674,124 98.389,125 7.201,126 0.507,127 24.798,128 7.125,129 96.822,130 6.467,131 0.459,132 0.425,133 19.096,134 5.848,135 89.61,136 5.279,137 71,138 22,139 0.334,140 0.509,141 0.69,142 0.783,143 0.803,144 0.803,145 2.904,146 1.855,147 -1.6,148 -1.67,149 -1.71,150 21.6,151 1,152 4,155 2,157 1,164 4,169 4,176 4,177 3,178 2,181 2,184 4,185 4,186 4,188 2,196 1,197 2,200 2,202 4,203 1,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 366,221 10.179,222 10.179,223 10.179,224 10.179,225 10.179,226 9.791,227 2.329,228 6.314,229 10.389,230 7.881,231 7.881,232 7.881,233 7.881,234 7.881,235 7.196,236 1.017,237 2.983,238 8.186,239 3.458,240 2.541,241 1.588,242 1.101,243 0.993,244 0.993,245 3.493,248 262,249 4.69,252 1.446,253 38.756,255 1,256 1,257 0.83,258 1,259 1,260 0.83,261 1,262 0.95,263 39.333,264 144,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.89,282 2.791,283 4.315,284 2.827,285 1.881,286 1.889,287 3.997,288 1.79,289 2.594,290 2.398,291 3.819,292 2.457,293 1.562,294 1.586,295 3.391,296 1.361,297 2.168,298 3.395,299 2.091,300 1.115,301 1.141,302 2.342,303 1.081,304 1.625,305 0.895,306 2.864,307 1.501,308 0.574,309 0.585,310 1.097,311 0.52,312 1,313 0.61,314 2.697,315 0.884,316 -0.051,317 -0.051,318 -0.09,319 -0.046,320 0.637,321 -0.119,322 2.243,323 0.227,324 -0.697,325 -0.699,326 -1.304,327 -0.615,328 0.597,329 -1,330 2,331 6.513} {0 CHEMBL2326229,1 13.71,2 2.268,3 4.032,4 -0.062,5 6.05,6 3.829,7 5.926,8 2.818,9 7.799,10 4.057,11 0.791,12 0.149,13 1.763,14 -0.07,15 3.525,16 6.681,17 0.328,18 1.132,19 2.532,20 201.463,21 1.13,22 0.808,23 179.686,24 4.234,25 4.626,26 4.234,28 0.66,29 0.513,30 0.47,31 53.948,32 160.936,33 0.614,34 0.965,35 1.163,36 -0.07,37 -0.066,38 0.489,39 5.629,40 1.718,41 9.278,42 0.686,43 0.471,44 72.762,45 8.008,47 3.719,48 3.829,49 3.715,50 3.353,51 4.681,52 3.15,53 4.315,54 4.468,55 3.859,56 3.737,57 5.938,58 3.457,59 4.62,60 4.85,61 3.836,62 5.631,63 3.549,64 4.687,65 4.893,66 3.686,67 6.407,68 3.496,69 4.473,70 4.741,71 3.269,72 3.548,73 5.419,74 3.247,75 4.324,76 4.579,77 3.192,78 3.403,79 5.337,80 3.132,81 4.259,82 4.517,83 3.135,84 3.316,85 5.298,86 3.038,87 4.133,88 4.381,89 3.001,90 3.18,91 5.227,92 2.912,93 0.302,94 0.533,95 16.066,96 6.11,97 5.494,98 0.774,99 0.823,100 31.104,101 11.755,102 9.586,103 0.769,104 0.953,105 46.482,106 141.53,107 11.432,108 1.512,109 0.875,110 42.226,111 11.018,112 271.12,113 10.781,114 0.554,115 0.762,116 34.577,117 10.127,118 102.532,119 9.928,120 0.493,121 0.647,122 27.081,123 8.37,124 95.03,125 8.254,126 0.589,127 26.193,128 7.869,129 93.354,130 7.541,131 0.466,132 0.508,133 24.364,134 7.029,135 88.474,136 6.436,137 74,138 23,139 0.321,140 0.486,141 0.663,142 0.768,143 0.813,144 0.813,145 2.957,146 1.834,147 -1.92,148 -1.98,149 -1.98,150 22.5,151 1,152 5,155 2,157 1,164 5,169 5,176 4,177 4,178 2,181 2,184 4,185 4,186 4,188 3,196 2,197 2,200 2,202 4,203 1,204 2,206 2,207 4,208 1,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 416,221 10.886,222 10.886,223 10.886,224 10.886,225 10.886,226 10.498,227 2.329,228 6.814,229 11.096,230 8.381,231 8.381,232 8.381,233 8.381,234 8.381,235 7.696,236 1.017,237 3.233,238 8.686,239 3.604,240 2.717,241 1.768,242 1.207,243 0.969,244 0.969,245 3.552,248 306,249 4.796,252 1.58,253 39.239,255 1,256 0.83,257 0.83,258 1,259 1,260 0.83,261 1,262 0.93,263 41.333,264 167,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.91,282 2.791,283 4.315,284 2.863,285 1.903,286 1.909,287 4.007,288 1.839,289 2.661,290 2.398,291 3.857,292 2.535,293 1.636,294 1.655,295 3.52,296 1.448,297 2.297,298 3.505,299 2.218,300 1.252,301 1.277,302 2.656,303 1.192,304 1.835,305 1.162,306 3.044,307 1.739,308 0.786,309 0.802,310 1.563,311 0.736,312 1.288,313 0.624,314 2.697,315 1.175,316 0.245,317 0.248,318 0.449,319 0.224,320 0.735,321 0.33,322 2.516,323 0.601,324 -0.341,325 -0.343,326 -0.62,327 -0.312,328 0.637,329 -0.533,330 2,331 7.161} {0 CHEMBL2326230,1 14.368,2 2.193,3 4.056,4 -0.052,5 6.091,6 3.83,7 6.103,8 2.943,9 8.049,10 4.08,11 0.764,12 0.154,13 1.82,14 -0.073,15 3.559,16 6.858,17 0.323,18 1.121,19 2.657,20 205.463,21 1.116,22 0.781,23 183.686,24 4.234,25 4.626,26 4.234,28 0.646,29 0.517,30 0.476,31 51.599,32 160.678,33 0.602,34 0.932,35 1.151,36 -0.066,37 -0.056,38 0.472,39 5.63,40 1.687,41 10.053,42 1.142,43 1.305,44 77.363,45 7.776,47 3.787,48 3.901,49 3.743,50 3.413,51 4.728,52 3.213,53 4.388,54 4.548,55 3.887,56 3.799,57 5.962,58 3.521,59 4.698,60 4.938,61 3.901,62 5.674,63 3.614,64 4.761,65 4.977,66 3.761,67 6.427,68 3.564,69 4.564,70 4.838,71 3.32,72 3.633,73 5.471,74 3.334,75 4.428,76 4.692,77 3.246,78 3.502,79 5.395,80 3.229,81 4.37,82 4.637,83 3.193,84 3.422,85 5.356,86 3.144,87 4.259,88 4.517,89 3.135,90 3.316,91 5.298,92 3.038,93 0.287,94 0.572,95 17.233,96 6.427,97 5.999,98 0.769,99 0.885,100 32.582,101 12.294,102 10.403,103 0.74,104 1.03,105 48.66,106 135.543,107 12.488,108 1.523,109 0.951,110 44.392,111 11.667,112 270.556,113 11.819,114 0.532,115 0.839,116 36.154,117 10.793,118 98.214,119 10.947,120 0.475,121 0.723,122 28.933,123 9.063,124 91.737,125 9.295,126 0.666,127 28.014,128 8.561,129 90.263,130 8.58,131 0.45,132 0.59,133 25.826,134 7.784,135 85.788,136 7.508,137 75,138 24,139 0.309,140 0.466,141 0.637,142 0.744,143 0.803,144 0.82,145 3.006,146 1.815,147 -3.14,148 -3.13,149 -3.01,150 23.3,151 1,152 6,155 2,157 1,164 6,169 6,176 4,177 5,178 2,181 2,184 4,185 4,186 4,188 4,196 3,197 2,200 2,202 4,203 2,204 2,206 2,207 4,208 1,209 2,211 2,212 4,213 1,214 2,216 2,217 4,219 2,220 484,221 11.593,222 11.593,223 11.593,224 11.593,225 11.593,226 11.205,227 2.329,228 7.314,229 11.804,230 8.881,231 8.881,232 8.881,233 8.881,234 8.881,235 8.196,236 1.017,237 3.483,238 9.186,239 3.739,240 2.883,241 1.948,242 1.366,243 1.041,244 0.948,245 3.607,248 352,249 4.899,252 1.734,253 39.646,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 43.333,264 191,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.925,282 2.791,283 4.316,284 2.89,285 1.92,286 1.924,287 4.013,288 1.873,289 2.713,290 2.398,291 3.885,292 2.606,293 1.694,294 1.71,295 3.613,296 1.537,297 2.399,298 3.59,299 2.309,300 1.361,301 1.384,302 2.894,303 1.258,304 2,305 1.347,306 3.188,307 1.928,308 0.954,309 0.973,310 1.946,311 0.92,312 1.523,313 0.703,314 2.727,315 1.417,316 0.482,317 0.489,318 0.916,319 0.442,320 1,321 0.59,322 2.697,323 0.904,324 -0.042,325 -0.042,326 -0.076,327 -0.039,328 0.637,329 -0.09,330 2.2,331 7.62} {0 CHEMBL2326231,1 15.028,2 2.125,3 4.08,4 -0.044,5 6.12,6 3.83,7 6.279,8 3.068,9 8.299,10 4.103,11 0.742,12 0.157,13 1.859,14 -0.077,15 3.584,16 7.035,17 0.32,18 1.111,19 2.782,20 209.463,21 1.104,22 0.76,23 187.686,24 4.234,25 4.626,26 4.234,28 0.634,29 0.52,30 0.48,31 49.424,32 160.327,33 0.592,34 0.907,35 1.142,36 -0.062,37 -0.047,38 0.455,39 5.63,40 1.659,41 10.85,42 1.598,43 2.555,44 81.964,45 7.573,47 3.85,48 3.968,49 3.771,50 3.469,51 4.774,52 3.273,53 4.456,54 4.623,55 3.914,56 3.857,57 5.985,58 3.582,59 4.771,60 5.018,61 3.962,62 5.715,63 3.675,64 4.83,65 5.054,66 3.831,67 6.447,68 3.628,69 4.647,70 4.926,71 3.368,72 3.712,73 5.522,74 3.414,75 4.523,76 4.794,77 3.298,78 3.591,79 5.449,80 3.317,81 4.47,82 4.744,83 3.248,84 3.519,85 5.413,86 3.24,87 4.37,88 4.637,89 3.193,90 3.422,91 5.356,92 3.144,93 0.274,94 0.61,95 18.35,96 6.747,97 6.502,98 0.764,99 0.947,100 34.04,101 12.835,102 11.215,103 0.713,104 1.107,105 50.74,106 129.982,107 13.532,108 1.532,109 1.028,110 46.468,111 12.319,112 269.851,113 12.849,114 0.511,115 0.915,116 37.713,117 11.462,118 94.124,119 11.959,120 0.458,121 0.8,122 30.729,123 9.755,124 88.47,125 10.324,126 0.742,127 29.785,128 9.251,129 87.255,130 9.608,131 0.436,132 0.667,133 27.646,134 8.481,135 83.269,136 8.544,137 78,138 25,139 0.299,140 0.447,141 0.612,142 0.718,143 0.79,144 0.827,145 3.054,146 1.799,147 -3.43,148 -3.41,149 -3.26,150 23.9,151 1,152 7,155 2,157 1,164 7,169 7,176 4,177 6,178 2,181 2,184 4,185 4,186 4,188 5,196 4,197 2,200 2,202 4,203 3,204 2,206 2,207 4,208 2,209 2,211 2,212 4,213 1,214 2,216 2,217 4,218 1,219 2,220 552,221 12.3,222 12.3,223 12.3,224 12.3,225 12.3,226 11.913,227 2.329,228 7.814,229 12.511,230 9.381,231 9.381,232 9.381,233 9.381,234 9.381,235 8.696,236 1.017,237 3.733,238 9.686,239 3.865,240 3.038,241 2.123,242 1.538,243 1.136,244 0.929,245 3.66,248 402,249 5,252 1.88,253 39.992,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 45.333,264 217,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.936,282 2.791,283 4.316,284 2.91,285 1.932,286 1.936,287 4.018,288 1.897,289 2.755,290 2.399,291 3.906,292 2.666,293 1.74,294 1.752,295 3.683,296 1.614,297 2.48,298 3.656,299 2.382,300 1.449,301 1.47,302 3.076,303 1.313,304 2.132,305 1.479,306 3.305,307 2.072,308 1.09,309 1.11,310 2.255,311 1.064,312 1.714,313 0.93,314 2.896,315 1.624,316 0.674,317 0.685,318 1.32,319 0.629,320 1.243,321 0.617,322 2.697,323 1.149,324 0.207,325 0.209,326 0.384,327 0.192,328 0.769,329 0.26,330 2.435,331 7.602} {0 CHEMBL2326232,1 15.691,2 2.062,3 4.102,4 -0.037,5 6.141,6 3.83,7 6.456,8 3.193,9 8.549,10 4.125,11 0.723,12 0.159,13 1.887,14 -0.081,15 3.603,16 7.211,17 0.317,18 1.103,19 2.907,20 213.463,21 1.094,22 0.742,23 191.686,24 4.234,25 4.626,26 4.234,28 0.624,29 0.522,30 0.484,31 47.458,32 160.222,33 0.584,34 0.888,35 1.134,36 -0.058,37 -0.041,38 0.439,39 5.631,40 1.632,41 11.619,42 2.055,43 4.221,44 86.565,45 7.396,47 3.91,48 4.03,49 3.797,50 3.523,51 4.817,52 3.329,53 4.52,54 4.692,55 3.941,56 3.911,57 6.008,58 3.64,59 4.839,60 5.092,61 4.019,62 5.755,63 3.733,64 4.894,65 5.126,66 3.896,67 6.466,68 3.688,69 4.724,70 5.008,71 3.414,72 3.785,73 5.57,74 3.488,75 4.609,76 4.886,77 3.347,78 3.673,79 5.5,80 3.398,81 4.561,82 4.841,83 3.299,84 3.607,85 5.466,86 3.327,87 4.47,88 4.744,89 3.248,90 3.519,91 5.413,92 3.24,93 0.262,94 0.649,95 19.426,96 7.069,97 7.003,98 0.759,99 1.01,100 35.477,101 13.378,102 12.025,103 0.688,104 1.183,105 52.741,106 125.188,107 14.566,108 1.539,109 1.105,110 48.469,111 12.976,112 271.33,113 13.87,114 0.49,115 0.992,116 39.259,117 12.132,118 90.667,119 12.965,120 0.44,121 0.876,122 32.48,123 10.445,124 85.44,125 11.346,126 0.819,127 31.516,128 9.941,129 84.432,130 10.629,131 0.422,132 0.743,133 29.42,134 9.176,135 80.92,136 9.571,137 79,138 26,139 0.289,140 0.431,141 0.589,142 0.692,143 0.768,144 0.819,145 3.099,146 1.784,147 -3.71,148 -3.67,149 -3.5,150 24.5,151 1,152 8,155 2,157 1,164 8,169 8,176 4,177 7,178 2,181 2,184 4,185 4,186 4,188 6,196 5,197 2,200 2,202 4,203 4,204 2,206 2,207 4,208 3,209 2,211 2,212 4,213 2,214 2,216 2,217 4,218 1,219 2,220 640,221 13.007,222 13.007,223 13.007,224 13.007,225 13.007,226 12.62,227 2.329,228 8.314,229 13.218,230 9.881,231 9.881,232 9.881,233 9.881,234 9.881,235 9.196,236 1.017,237 3.983,238 10.186,239 3.982,240 3.184,241 2.291,242 1.71,243 1.281,244 0.995,245 3.71,248 454,249 5.099,252 2.054,253 40.291,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 47.333,264 244,265 4.761,266 7.604,267 4.549,268 3.551,269 4.097,270 2.95,271 13.4,272 3.543,273 4.125,274 3.511,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.945,282 2.791,283 4.316,284 2.925,285 1.942,286 1.945,287 4.021,288 1.915,289 2.788,290 2.399,291 3.921,292 2.715,293 1.776,294 1.786,295 3.736,296 1.676,297 2.547,298 3.708,299 2.447,300 1.521,301 1.539,302 3.219,303 1.373,304 2.239,305 1.576,306 3.401,307 2.18,308 1.202,309 1.222,310 2.505,311 1.164,312 1.871,313 1.114,314 3.035,315 1.799,316 0.831,317 0.845,318 1.666,319 0.795,320 1.45,321 0.638,322 2.697,323 1.358,324 0.414,325 0.42,326 0.787,327 0.385,328 1,329 0.523,330 2.626,331 7.678} {0 CHEMBL2326233,1 11.972,2 2.504,3 4.108,4 0.237,5 6.418,6 4.169,7 6.174,8 3.28,9 7.503,10 4.04,11 0.842,12 0.126,13 1.292,14 -0.061,15 3.363,16 6.425,17 0.399,18 1.164,19 3.629,20 208.14,21 1.151,22 0.87,23 181.92,24 4.627,25 4.641,26 4.627,28 0.897,29 0.315,30 0.219,31 77.217,32 179.812,33 0.793,34 0.997,35 1.123,36 -0.104,37 0.166,38 0.649,39 5.619,40 1.839,41 6.75,42 -1.794,43 3.22,44 60.33,45 9.195,47 3.527,48 3.608,49 3.717,50 3.18,51 4.593,52 2.976,53 4.103,54 4.216,55 3.83,56 3.552,57 5.908,58 3.287,59 4.433,60 4.616,61 3.654,62 5.657,63 3.401,64 4.512,65 4.665,66 3.51,67 6.374,68 3.366,69 4.345,70 4.527,71 3.493,72 3.298,73 6.168,74 3.125,75 4.08,76 4.283,77 2.956,78 3.059,79 5.394,80 2.853,81 3.931,82 4.176,83 2.842,84 2.914,85 5.127,86 2.667,87 3.753,88 3.978,89 2.489,90 2.612,91 5.164,92 2.42,93 0.401,94 0.433,95 12.668,96 5.385,97 3.981,98 0.836,99 0.65,100 26.597,101 10.254,102 7.197,103 1.104,104 0.748,105 40.678,106 222.67,107 8.414,108 1.636,109 0.68,110 38.134,111 9.754,112 334.359,113 7.916,114 1.275,115 0.559,116 33.657,117 8.392,118 270.617,119 7.049,120 0.805,121 0.428,122 20.542,123 6.027,124 162.072,125 5.197,126 0.365,127 19.932,128 5.597,129 124.612,130 4.829,131 0.599,132 0.274,133 18.592,134 4.65,135 103.111,136 3.664,137 82,138 22,139 0.361,140 0.571,141 0.732,142 0.782,143 0.782,144 0.782,145 2.851,146 1.878,147 -0.06,148 -0.21,149 -0.4,150 18.8,151 1,152 2,155 2,157 1,164 2,169 1,172 1,176 4,181 1,182 2,184 4,185 4,191 2,192 1,194 4,197 2,200 2,202 4,204 2,206 2,207 4,209 2,211 2,212 4,220 300,221 9.212,222 9.212,223 9.212,224 9.212,225 9.212,226 8.67,227 2.741,228 5.443,229 9.503,230 7.364,231 7.364,232 7.364,233 7.364,234 7.364,235 6.387,236 1.496,237 2.543,238 7.779,239 3.161,240 2.094,241 1.274,242 1.024,243 1.024,244 1.024,245 3.424,248 193,249 4.69,252 1.188,253 46.255,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 38.333,264 108,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.633,282 2.791,283 5.072,284 3.164,285 2.331,286 2.805,287 6.196,288 1.916,289 2.47,290 2.396,291 4.152,292 2.41,293 1.431,294 1.459,295 3.113,296 1.389,297 2.093,298 3.352,299 1.858,300 0.882,301 0.969,302 2.16,303 0.853,304 1.294,305 0.649,306 2.697,307 1.132,308 0.156,309 0.166,310 0.24,311 0.151,312 0.719,313 -0.109,314 2.652,315 0.153,316 -0.76,317 -0.823,318 -1.792,319 -0.663,320 0.637,321 -0.502,322 2,324 -1,325 -1,326 -2.183,327 -0.904,328 0.454,329 -1,330 2,331 5} {0 CHEMBL2326234,1 12.611,2 2.409,3 4.13,4 0.246,5 6.418,6 4.169,7 6.297,8 3.445,9 7.753,10 4.063,11 0.81,12 0.145,13 1.538,14 -0.065,15 3.455,16 6.585,17 0.388,18 1.147,19 3.692,20 212.14,21 1.131,22 0.825,23 185.92,24 4.627,25 4.641,26 4.627,28 0.865,29 0.337,30 0.244,31 73.007,32 178.639,33 0.766,34 1.122,35 1.1,36 -0.096,37 0.192,38 0.664,39 5.627,40 1.805,41 7.588,42 -1.338,43 1.791,44 64.931,45 8.807,47 3.608,48 3.697,49 3.745,50 3.251,51 4.645,52 3.051,53 4.192,54 4.318,55 3.858,56 3.625,57 5.933,58 3.364,59 4.527,60 4.725,61 3.731,62 5.699,63 3.475,64 4.6,65 4.77,66 3.598,67 6.395,68 3.443,69 4.447,70 4.646,71 3.577,72 3.42,73 6.188,74 3.228,75 4.215,76 4.432,77 3.095,78 3.217,79 5.466,80 2.994,81 4.056,82 4.283,83 2.934,84 3.053,85 5.278,86 2.826,87 3.931,88 4.176,89 2.842,90 2.914,91 5.127,92 2.667,93 0.384,94 0.472,95 14.142,96 5.684,97 4.505,98 0.832,99 0.713,100 28.19,101 10.783,102 8.039,103 1.066,104 0.825,105 43.487,106 212.858,107 9.552,108 1.659,109 0.757,110 40.99,111 10.366,112 333.882,113 9.028,114 1.276,115 0.642,116 34.887,117 9.077,118 270.431,119 8.145,120 0.781,121 0.515,122 26.456,123 7.219,124 156.42,125 6.44,126 0.429,127 20.617,128 6.007,129 131.106,130 5.434,131 0.587,132 0.367,133 19.53,134 5.494,135 112.721,136 4.799,137 85,138 23,139 0.346,140 0.546,141 0.72,142 0.794,143 0.794,144 0.794,145 2.906,146 1.855,147 -0.41,148 -0.54,149 -0.7,150 20,151 1,152 3,155 2,157 1,164 3,169 2,172 1,176 4,177 1,181 1,182 2,184 4,185 4,191 2,192 1,194 4,197 2,200 3,202 4,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,220 351,221 9.919,222 9.919,223 9.919,224 9.919,225 9.919,226 9.377,227 2.741,228 5.943,229 10.211,230 7.864,231 7.864,232 7.864,233 7.864,234 7.864,235 6.887,236 1.496,237 2.797,238 8.279,239 3.325,240 2.287,241 1.379,242 0.993,243 0.993,244 0.993,245 3.487,248 233,249 4.796,252 1.308,253 47.081,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 40.333,264 129,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.633,282 2.791,283 5.073,284 3.169,285 2.333,286 2.805,287 6.198,288 1.932,289 2.636,290 2.398,291 4.155,292 2.588,293 1.605,294 1.63,295 3.29,296 1.559,297 2.123,298 3.551,299 1.944,300 0.973,301 1.033,302 2.561,303 0.936,304 1.736,305 0.687,306 2.865,307 1.582,308 0.59,309 0.636,310 1.026,311 0.583,312 0.781,313 0.453,314 2.697,315 0.592,316 -0.362,317 -0.372,318 -0.595,319 -0.333,320 0.693,321 -0.404,322 2.254,323 0.148,324 -0.778,325 -0.915,326 -2.168,327 -0.704,328 0.637,329 -0.778,330 2,331 5} {0 CHEMBL2326235,1 13.256,2 2.323,3 4.152,4 0.26,5 6.418,6 4.169,7 6.474,8 3.532,9 8.003,10 4.087,11 0.777,12 0.158,13 1.678,14 -0.068,15 3.513,16 6.762,17 0.379,18 1.133,19 3.806,20 216.14,21 1.115,22 0.793,23 189.92,24 4.627,25 4.641,26 4.627,28 0.84,29 0.353,30 0.262,31 69.133,32 177.281,33 0.745,34 1.029,35 1.082,36 -0.089,37 0.208,38 0.646,39 5.63,40 1.772,41 8.389,42 -0.882,43 0.778,44 69.532,45 8.481,47 3.683,48 3.778,49 3.772,50 3.317,51 4.694,52 3.12,53 4.274,54 4.411,55 3.886,56 3.694,57 5.957,58 3.434,59 4.613,60 4.823,61 3.803,62 5.739,63 3.545,64 4.68,65 4.864,66 3.68,67 6.416,68 3.515,69 4.54,70 4.752,71 3.614,72 3.517,73 6.213,74 3.316,75 4.331,76 4.562,77 3.218,78 3.348,79 5.505,80 3.11,81 4.193,82 4.431,83 3.075,84 3.212,85 5.359,86 2.97,87 4.056,88 4.283,89 2.934,90 3.053,91 5.278,92 2.826,93 0.367,94 0.511,95 15.518,96 5.99,97 5.022,98 0.826,99 0.775,100 29.761,101 11.317,102 8.872,103 1.027,104 0.902,105 46.061,106 203.424,107 10.662,108 1.675,109 0.834,110 43.623,111 10.989,112 332.448,113 10.116,114 1.271,115 0.719,116 36.778,117 9.725,118 268.759,119 9.206,120 0.757,121 0.597,122 27.915,123 7.953,124 152.233,125 7.545,126 0.516,127 26.088,128 7.192,129 126.391,130 6.638,131 0.609,132 0.431,133 20.402,134 5.921,135 120.051,136 5.421,137 86,138 24,139 0.333,140 0.521,141 0.696,142 0.785,143 0.804,144 0.804,145 2.958,146 1.834,147 -0.75,148 -0.86,149 -0.98,150 21.1,151 1,152 4,155 2,157 1,164 4,169 3,172 1,176 4,177 2,181 1,182 2,184 4,185 4,188 1,191 2,192 1,194 4,197 2,200 3,202 4,204 2,206 3,207 4,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 404,221 10.626,222 10.626,223 10.626,224 10.626,225 10.626,226 10.084,227 2.741,228 6.443,229 10.918,230 8.364,231 8.364,232 8.364,233 8.364,234 8.364,235 7.387,236 1.496,237 3.047,238 8.779,239 3.476,240 2.474,241 1.546,242 1.072,243 0.967,244 0.967,245 3.547,248 275,249 4.899,252 1.457,253 47.765,255 1,256 1,257 0.83,258 1,259 1,260 0.83,261 1,262 0.95,263 42.333,264 151,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.633,282 2.791,283 5.073,284 3.172,285 2.334,286 2.806,287 6.199,288 1.943,289 2.738,290 2.399,291 4.156,292 2.7,293 1.715,294 1.735,295 3.453,296 1.666,297 2.177,298 3.68,299 2.095,300 1.116,301 1.141,302 2.775,303 1.085,304 2,305 0.918,306 3.056,307 1.789,308 0.803,309 0.882,310 1.65,311 0.787,312 1.213,313 0.633,314 2.697,315 1.095,316 0.114,317 0.119,318 0.187,319 0.111,320 0.721,321 -0.078,322 2.538,323 0.228,324 -0.695,325 -0.699,326 -1.302,327 -0.607,328 0.637,329 -0.469,330 2,331 5} {0 CHEMBL2326236,1 13.907,2 2.245,3 4.173,4 0.27,5 6.444,6 4.169,7 6.65,8 3.657,9 8.253,10 4.109,11 0.75,12 0.167,13 1.765,14 -0.072,15 3.553,16 6.939,17 0.371,18 1.121,19 3.931,20 220.14,21 1.102,22 0.766,23 193.92,24 4.627,25 4.641,26 4.627,28 0.82,29 0.365,30 0.277,31 65.588,32 175.851,33 0.727,34 0.989,35 1.067,36 -0.083,37 0.22,38 0.627,39 5.633,40 1.741,41 9.211,42 -0.426,43 0.181,44 74.133,45 8.203,47 3.753,48 3.853,49 3.798,50 3.379,51 4.741,52 3.186,53 4.35,54 4.495,55 3.914,56 3.758,57 5.981,58 3.501,59 4.692,60 4.913,61 3.87,62 5.778,63 3.61,64 4.754,65 4.95,66 3.755,67 6.435,68 3.582,69 4.625,70 4.848,71 3.65,72 3.605,73 6.237,74 3.397,75 4.434,76 4.677,77 3.271,78 3.452,79 5.554,80 3.209,81 4.311,82 4.562,83 3.201,84 3.344,85 5.402,86 3.089,87 4.193,88 4.431,89 3.075,90 3.212,91 5.359,92 2.97,93 0.352,94 0.549,95 16.812,96 6.301,97 5.535,98 0.818,99 0.838,100 31.309,101 11.854,102 9.7,103 0.989,104 0.978,105 48.457,106 194.523,107 11.749,108 1.686,109 0.912,110 46.083,111 11.621,112 330.563,113 11.186,114 1.262,115 0.796,116 38.604,117 10.379,118 266.5,119 10.253,120 0.733,121 0.673,122 29.9,123 8.637,124 147.047,125 8.612,126 0.598,127 27.485,128 7.939,129 123.722,130 7.722,131 0.595,132 0.517,133 25.661,134 7.101,135 115.686,136 6.611,137 89,138 25,139 0.321,140 0.499,141 0.669,142 0.77,143 0.813,144 0.813,145 3.007,146 1.815,147 -1.06,148 -1.16,149 -1.25,150 22,151 1,152 5,155 2,157 1,164 5,169 4,172 1,176 4,177 3,181 1,182 2,184 4,185 4,188 2,191 2,192 1,194 4,196 1,197 2,200 3,202 4,204 2,206 3,207 4,209 2,211 3,212 4,214 2,216 2,217 4,219 2,220 477,221 11.333,222 11.333,223 11.333,224 11.333,225 11.333,226 10.791,227 2.741,228 6.943,229 11.625,230 8.864,231 8.864,232 8.864,233 8.864,234 8.864,235 7.887,236 1.496,237 3.297,238 9.279,239 3.617,240 2.65,241 1.725,242 1.177,243 0.945,244 0.945,245 3.603,248 321,249 5,252 1.568,253 48.414,255 1,256 0.83,257 0.83,258 1,259 1,260 0.83,261 1,262 0.93,263 44.333,264 175,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.634,282 2.791,283 5.073,284 3.172,285 2.334,286 2.806,287 6.199,288 1.951,289 2.803,290 2.399,291 4.157,292 2.774,293 1.786,294 1.802,295 3.58,296 1.736,297 2.311,298 3.763,299 2.27,300 1.285,301 1.301,302 2.917,303 1.26,304 2.087,305 1.173,306 3.233,307 1.873,308 0.896,309 0.972,310 2.108,311 0.868,312 1.563,313 0.661,314 2.736,315 1.457,316 0.465,317 0.488,318 0.809,319 0.459,320 0.823,321 0.34,322 2.697,323 0.694,324 -0.276,325 -0.283,326 -0.47,327 -0.261,328 0.708,329 -0.372,330 2.206,331 8.046} {0 CHEMBL2326237,1 14.561,2 2.174,3 4.194,4 0.278,5 6.485,6 4.169,7 6.827,8 3.782,9 8.503,10 4.132,11 0.728,12 0.173,13 1.822,14 -0.076,15 3.582,16 7.115,17 0.365,18 1.111,19 4.056,20 224.14,21 1.092,22 0.745,23 197.92,24 4.627,25 4.641,26 4.627,28 0.803,29 0.375,30 0.288,31 62.48,32 174.505,33 0.713,34 0.958,35 1.055,36 -0.078,37 0.228,38 0.608,39 5.634,40 1.711,41 10,42 0.03,43 0.001,44 78.734,45 7.962,47 3.819,48 3.923,49 3.824,50 3.437,51 4.786,52 3.247,53 4.421,54 4.574,55 3.94,56 3.819,57 6.004,58 3.563,59 4.766,60 4.995,61 3.933,62 5.815,63 3.671,64 4.823,65 5.029,66 3.825,67 6.455,68 3.645,69 4.704,70 4.935,71 3.685,72 3.686,73 6.261,74 3.472,75 4.529,76 4.78,77 3.322,78 3.546,79 5.601,80 3.299,81 4.417,82 4.677,83 3.255,84 3.448,85 5.457,86 3.19,87 4.311,88 4.562,89 3.201,90 3.344,91 5.402,92 3.089,93 0.338,94 0.588,95 18.04,96 6.616,97 6.044,98 0.81,99 0.9,100 32.832,101 12.393,102 10.523,103 0.952,104 1.055,105 50.715,106 186.299,107 12.819,108 1.692,109 0.989,110 48.407,111 12.261,112 328.537,113 12.241,114 1.252,115 0.873,116 40.379,117 11.037,118 264.113,119 11.288,120 0.708,121 0.75,122 31.799,123 9.321,124 141.836,125 9.665,126 0.675,127 29.356,128 8.628,129 120.021,130 8.771,131 0.578,132 0.6,133 27.121,134 7.859,135 113.924,136 7.691,137 90,138 26,139 0.31,140 0.478,141 0.644,142 0.747,143 0.804,144 0.821,145 3.055,146 1.799,147 -2.28,148 -2.32,149 -2.28,150 22.7,151 1,152 6,155 2,157 1,164 6,169 5,172 1,176 4,177 4,181 1,182 2,184 4,185 4,188 3,191 2,192 1,194 4,196 2,197 2,200 3,202 4,203 1,204 2,206 3,207 4,209 2,211 3,212 4,214 2,216 3,217 4,219 2,220 552,221 12.04,222 12.04,223 12.04,224 12.04,225 12.04,226 11.498,227 2.741,228 7.443,229 12.332,230 9.364,231 9.364,232 9.364,233 9.364,234 9.364,235 8.387,236 1.496,237 3.547,238 9.779,239 3.748,240 2.817,241 1.904,242 1.335,243 1.017,244 0.926,245 3.656,248 369,249 5.099,252 1.7,253 48.952,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 46.333,264 200,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.634,282 2.791,283 5.073,284 3.173,285 2.335,286 2.806,287 6.199,288 1.958,289 2.848,290 2.399,291 4.157,292 2.825,293 1.835,294 1.847,295 3.673,296 1.785,297 2.445,298 3.819,299 2.412,300 1.423,301 1.439,302 3.039,303 1.4,304 2.117,305 1.354,306 3.38,307 1.953,308 0.977,309 1.029,310 2.425,311 0.946,312 1.822,313 0.739,314 2.896,315 1.694,316 0.701,317 0.748,318 1.328,319 0.694,320 1.167,321 0.598,322 2.697,323 1.074,324 0.09,325 0.093,326 0.153,327 0.087,328 0.723,329 -0.061,330 2.453,331 7.796} {0 CHEMBL2326238,1 15.218,2 2.109,3 4.214,4 0.283,5 6.514,6 4.169,7 7.004,8 3.907,9 8.753,10 4.153,11 0.71,12 0.177,13 1.86,14 -0.08,15 3.603,16 7.292,17 0.361,18 1.103,19 4.181,20 228.14,21 1.083,22 0.727,23 201.92,24 4.627,25 4.641,26 4.627,28 0.789,29 0.382,30 0.298,31 59.849,32 173.327,33 0.702,34 0.934,35 1.044,36 -0.074,37 0.235,38 0.588,39 5.634,40 1.684,41 10.81,42 0.487,43 0.237,44 83.335,45 7.753,47 3.88,48 3.989,49 3.849,50 3.492,51 4.829,52 3.305,53 4.486,54 4.646,55 3.966,56 3.876,57 6.027,58 3.621,59 4.834,60 5.071,61 3.992,62 5.851,63 3.729,64 4.888,65 5.103,66 3.891,67 6.474,68 3.704,69 4.776,70 5.016,71 3.719,72 3.761,73 6.284,74 3.542,75 4.614,76 4.873,77 3.37,78 3.631,79 5.645,80 3.382,81 4.513,82 4.78,83 3.306,84 3.542,85 5.508,86 3.282,87 4.417,88 4.677,89 3.255,90 3.448,91 5.457,92 3.19,93 0.325,94 0.627,95 19.212,96 6.935,97 6.55,98 0.802,99 0.962,100 34.331,101 12.935,102 11.341,103 0.918,104 1.132,105 52.865,106 178.801,107 13.875,108 1.697,109 1.066,110 50.622,111 12.905,112 326.549,113 13.284,114 1.24,115 0.95,116 42.115,117 11.698,118 261.781,119 12.315,120 0.684,121 0.826,122 33.633,123 10.005,124 136.908,125 10.705,126 0.751,127 31.169,128 9.316,129 116.284,130 9.808,131 0.563,132 0.676,133 28.987,134 8.553,135 111.053,136 8.736,137 93,138 27,139 0.3,140 0.46,141 0.619,142 0.721,143 0.791,144 0.827,145 3.1,146 1.784,147 -2.57,148 -2.59,149 -2.53,150 23.4,151 1,152 7,155 2,157 1,164 7,169 6,172 1,176 4,177 5,181 1,182 2,184 4,185 4,188 4,191 2,192 1,194 4,196 3,197 2,200 3,202 4,203 2,204 2,206 3,207 4,208 1,209 2,211 3,212 4,214 2,216 3,217 4,219 2,220 649,221 12.747,222 12.747,223 12.747,224 12.747,225 12.747,226 12.205,227 2.741,228 7.943,229 13.039,230 9.864,231 9.864,232 9.864,233 9.864,234 9.864,235 8.887,236 1.496,237 3.797,238 10.279,239 3.871,240 2.974,241 2.078,242 1.505,243 1.112,244 0.91,245 3.706,248 421,249 5.196,252 1.837,253 49.406,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 48.333,264 227,265 4.765,266 7.608,267 4.552,268 3.556,269 4.101,270 2.95,271 13.426,272 3.545,273 4.125,274 3.529,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.634,282 2.791,283 5.073,284 3.173,285 2.335,286 2.806,287 6.199,288 1.963,289 2.879,290 2.399,291 4.157,292 2.861,293 1.869,294 1.878,295 3.739,296 1.821,297 2.549,298 3.858,299 2.52,300 1.53,301 1.544,302 3.156,303 1.505,304 2.154,305 1.484,306 3.495,307 2.073,308 1.09,309 1.113,310 2.639,311 1.065,312 2,313 0.944,314 3.042,315 1.817,316 0.832,317 0.902,318 1.749,319 0.814,320 1.455,321 0.647,322 2.697,323 1.372,324 0.379,325 0.394,326 0.669,327 0.375,328 0.854,329 0.27,330 2.64,331 7.252} {0 CHEMBL258540,1 7.302,2 3.524,3 3.662,4 -0.234,5 5.346,6 3.559,7 3.236,8 0.895,9 5.379,10 3.804,11 1.174,12 0.075,13 0.731,14 0.04,15 3.072,16 5.054,17 0.361,18 1.574,19 1.331,20 173.347,21 1.392,22 1.178,23 152.132,24 3.555,25 4.62,26 3.555,27 2.614,28 0.59,29 0.507,30 0.454,31 61.68,32 163.768,33 0.563,34 0.847,35 1.239,36 -0.124,37 -0.239,38 0.506,39 5.514,40 1.797,41 6.133,42 -1.831,43 3.351,44 54.336,45 8.162,47 3.522,48 3.64,49 3.546,50 3.068,51 4.583,52 2.896,53 4.098,54 4.253,55 3.711,56 3.45,57 5.886,58 3.223,59 4.416,60 4.624,61 3.501,62 5.568,63 3.325,64 4.587,65 4.825,66 3.376,67 6.421,68 3.219,69 4.254,70 4.498,71 3.024,72 3.188,73 5.44,74 2.971,75 4.082,76 4.342,77 3.102,78 3.146,79 5.163,80 2.864,81 3.931,82 4.143,83 3.03,84 3.019,85 5.394,86 2.802,87 4.045,88 4.235,89 1.746,90 2.385,91 5.517,92 2.319,93 0.37,94 0.398,95 13.51,96 4.372,97 3.898,98 0.826,99 0.58,100 23.191,101 8.307,102 6.592,103 0.906,104 0.632,105 31.527,106 161.276,107 7.931,108 1.77,109 0.555,110 34.445,111 7.398,112 290.514,113 8.013,114 0.794,115 0.447,116 24.028,117 6.043,118 143.899,119 6.3,120 0.599,121 0.406,122 20.35,123 6.074,124 118.775,125 5.845,126 0.335,127 24.139,128 6.391,129 77.125,130 5.075,131 0.998,132 0.183,133 16.935,134 2.443,135 179.771,136 3.05,137 81,138 21,139 0.356,140 0.576,141 0.709,142 0.734,143 0.734,144 0.734,145 2.792,146 1.655,147 -0.16,148 -0.3,149 -0.48,150 18.8,151 2,153 1,155 2,157 1,164 2,167 1,169 1,175 2,176 6,184 6,185 8,197 2,200 2,202 4,204 4,206 4,207 8,220 258,221 8.342,222 8.342,223 8.342,224 8.342,225 8.342,226 7.954,227 6.325,228 4.78,229 8.398,230 6.899,231 6.899,232 6.899,233 6.899,234 6.899,235 6.214,236 7.5,237 2.26,238 6.983,239 3.203,240 2.094,241 1.422,242 1.297,243 1.297,244 1.297,245 3.357,248 163,249 4.583,252 0.924,253 37.549,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 35.833,264 92,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.229,282 2.315,283 4.665,284 3.212,285 2.227,286 2.23,287 5.195,288 2.193,289 2.523,290 1.636,291 4.283,292 2.411,293 1.453,294 1.501,295 3.687,296 1.388,297 1.685,298 3.227,299 1.558,300 0.597,301 0.618,302 1.461,303 0.573,304 0.697,305 -0.288,306 2.697,307 0.481,308 -0.477,309 -0.482,310 -1.173,311 -0.455,312 0.637,313 -1,314 2.325,316 -1,317 -1,318 -2,319 -1,320 0.448,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 6.742} {0 CHEMBL258541,1 7.03,2 3.462,3 3.708,4 -0.174,5 5.419,6 3.7,7 3.726,8 0.98,9 6.103,10 3.836,11 1.095,12 0.014,13 1.095,14 -0.001,15 3.075,16 6.007,17 0.347,18 1.328,19 1.678,20 190.123,21 1.26,22 0.987,23 164.547,24 3.555,25 4.62,26 3.555,27 2.644,28 0.648,29 0.487,30 0.47,31 65.003,32 160.782,33 0.629,34 1.232,35 1.203,36 -0.124,37 -0.052,38 0.949,39 5.563,40 1.906,41 6.125,42 -2.446,43 5.982,44 56.727,45 8.568,47 3.567,48 3.685,49 3.614,50 3.097,51 4.606,52 2.953,53 4.167,54 4.315,55 3.803,56 3.505,57 5.913,58 3.315,59 4.488,60 4.715,61 3.513,62 5.594,63 3.355,64 4.516,65 4.722,66 3.324,67 6.406,68 3.222,69 4.3,70 4.551,71 3.272,72 3.229,73 5.522,74 3.009,75 4.012,76 4.261,77 3.404,78 3.3,79 5.091,80 3.025,81 4.173,82 4.318,83 3.096,84 3.021,85 5.668,86 2.944,87 3.965,88 4.235,89 1.498,90 2.353,91 5.198,92 2.167,93 0.414,94 0.426,95 12.744,96 4.318,97 3.713,98 0.878,99 0.644,100 22.84,101 8.057,102 6.527,103 1.095,104 0.643,105 33.28,106 167.622,107 7.759,108 1.725,109 0.53,110 31.922,111 6.271,112 278.422,113 7.314,114 1.01,115 0.471,116 22.58,117 5.739,118 134.924,119 6.363,120 0.488,121 0.458,122 23.8,123 7.575,124 81.487,125 6.243,126 0.328,127 23.892,128 5.699,129 172.445,130 4.733,131 0.837,132 0.168,133 17.125,134 2.802,135 143.16,136 3.657,137 44,138 24,139 0.375,140 0.585,141 0.691,142 0.725,143 0.725,144 0.725,145 2.852,146 1.53,147 0.17,148 0.01,149 -0.2,150 18.8,152 2,155 3,157 1,163 1,164 1,166 2,175 2,176 6,182 2,184 6,185 8,191 2,194 4,204 4,206 4,207 8,220 282,221 9.496,222 9.496,223 9.496,224 9.496,225 9.496,226 9.109,227 8.819,228 5.446,229 9.594,230 7.899,231 7.899,232 7.899,233 7.899,234 7.899,235 7.214,236 10.387,237 2.584,238 8.058,239 3.094,240 2.025,241 1.485,242 1.313,243 1.313,244 1.313,245 3.454,248 188,249 4.183,250 52.305,252 0.875,253 38.772,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 0.5,262 0.89,263 38.333,264 98,265 4.761,266 7.605,267 4.551,268 3.552,269 4.098,270 0.4,271 13.4,272 3.549,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.537,282 2.765,283 5.354,284 3.481,285 2.534,286 2.538,287 7.004,288 2.395,289 2.52,290 1.588,291 4.283,292 2.445,293 1.468,294 1.504,295 3.668,296 1.432,297 2.096,298 3.495,299 2.023,300 1.037,301 1.065,302 2.507,303 1.021,304 1.618,305 0.744,306 3,307 1.591,308 0.618,309 0.618,310 1.372,311 0.6,312 1.175,313 0.266,314 2.943,315 1.035,316 0.085,317 0.087,318 0.224,319 0.081,320 0.637,321 -1,322 2.697,324 -1,325 -1,326 -2.651,327 -1,328 0.579,329 -1,330 2.105,331 6.442} {0 CHEMBL259192,1 8.478,2 3.29,3 3.733,4 -0.156,5 5.399,6 3.588,7 3.643,8 1.204,9 6.034,10 3.85,11 1.031,12 0.032,13 1.155,14 -0.017,15 3.313,16 5.453,17 0.347,18 1.277,19 1.664,20 179.181,21 1.254,22 1.065,23 158.132,24 3.555,25 4.62,26 3.555,27 2.673,28 0.609,29 0.566,30 0.502,31 56.838,32 163.423,33 0.555,34 0.93,35 1.2,36 -0.111,37 -0.172,38 0.542,39 5.537,40 1.728,41 8.471,42 -0.781,43 0.61,44 63.667,45 7.612,47 3.679,48 3.805,49 3.611,50 3.22,51 4.674,52 3.052,53 4.27,54 4.441,55 3.755,56 3.596,57 5.933,58 3.36,59 4.596,60 4.842,61 3.642,62 5.626,63 3.449,64 4.668,65 4.894,66 3.543,67 6.442,68 3.376,69 4.501,70 4.778,71 3.154,72 3.401,73 5.56,74 3.17,75 4.3,76 4.575,77 3.061,78 3.274,79 5.328,80 3.026,81 4.18,82 4.447,83 2.987,84 3.159,85 5.259,86 2.916,87 4.037,88 4.283,89 2.917,90 3.049,91 5.182,92 2.804,93 0.332,94 0.48,95 15.819,96 5.008,97 4.902,98 0.811,99 0.698,100 26.269,101 9.385,102 8.208,103 0.867,104 0.759,105 37.048,106 153.396,107 9.805,108 1.702,109 0.694,110 34.785,111 8.467,112 286.618,113 9.494,114 0.776,115 0.6,116 28.987,117 7.221,118 136.089,119 8.327,120 0.565,121 0.515,122 24.169,123 6.612,124 104.221,125 7.274,126 0.447,127 22.052,128 5.933,129 98.681,130 6.263,131 0.479,132 0.385,133 19.529,134 5.501,135 91.527,136 5.469,137 71,138 22,139 0.327,140 0.525,141 0.7,142 0.79,143 0.81,144 0.81,145 2.904,146 1.663,147 -0.84,148 -0.95,149 -1.06,150 21.1,151 1,152 4,155 2,157 1,164 4,167 1,169 3,175 1,176 6,177 2,184 6,185 8,186 1,188 1,195 1,197 2,200 2,202 5,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 366,221 10.179,222 10.179,223 10.179,224 10.179,225 10.179,226 9.791,227 6.325,228 6.314,229 10.243,230 7.881,231 7.881,232 7.881,233 7.881,234 7.881,235 7.196,236 7.5,237 2.983,238 7.973,239 3.52,240 2.474,241 1.546,242 1.072,243 0.967,244 0.967,245 3.493,248 262,249 4.69,252 1.446,253 38.755,255 1,256 1,257 0.83,258 1,259 1,260 0.83,261 1,262 0.95,263 39.833,264 144,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.89,282 2.041,283 4.315,284 2.858,285 1.881,286 1.889,287 3.997,288 1.84,289 2.594,290 1.662,291 3.819,292 2.528,293 1.562,294 1.586,295 3.391,296 1.504,297 2.168,298 3.395,299 2.106,300 1.115,301 1.141,302 2.342,303 1.105,304 1.625,305 0.656,306 2.864,307 1.55,308 0.574,309 0.585,310 1.097,311 0.559,312 1,313 0.031,314 2.697,315 0.929,316 -0.051,317 -0.051,318 -0.09,319 -0.049,320 0.637,321 -0.568,322 2.243,323 0.276,324 -0.697,325 -0.699,326 -1.304,327 -0.674,328 0.597,329 -1,330 2,331 6.859} {0 CHEMBL259786,1 7.788,2 3.347,3 3.758,4 -0.13,5 5.448,6 3.699,7 3.903,8 1.455,9 6.353,10 3.91,11 1.007,12 0.002,13 1.299,14 -0.01,15 3.142,16 6.183,17 0.339,18 1.308,19 2.291,20 194.123,21 1.218,22 0.926,23 168.547,24 3.555,25 4.62,26 3.555,27 2.684,28 0.594,29 0.46,30 0.458,31 61.659,32 161.33,33 0.603,34 1.192,35 1.181,36 -0.118,37 -0.021,38 0.922,39 5.586,40 1.866,41 6.824,42 -1.99,43 3.959,44 61.328,45 8.235,47 3.645,48 3.767,49 3.645,50 3.174,51 4.657,52 3.03,53 4.251,54 4.408,55 3.832,56 3.582,57 5.938,58 3.389,59 4.599,60 4.833,61 3.645,62 5.657,63 3.489,64 4.662,65 4.885,66 3.481,67 6.445,68 3.354,69 4.442,70 4.716,71 3.322,72 3.342,73 5.587,74 3.113,75 4.124,76 4.377,77 3.448,78 3.399,79 5.151,80 3.126,81 4.292,82 4.459,83 3.316,84 3.272,85 5.704,86 3.11,87 4.188,88 4.427,89 2.591,90 2.814,91 5.494,92 2.668,93 0.396,94 0.468,95 14.016,96 4.621,97 4.229,98 0.873,99 0.709,100 24.614,101 8.586,102 7.382,103 1.062,104 0.77,105 36.152,106 161.134,107 9.132,108 1.79,109 0.654,110 35.449,111 7.136,112 285.741,113 8.908,114 1.051,115 0.547,116 26.247,117 6.41,118 132.602,119 7.528,120 0.451,121 0.527,122 25.037,123 8.141,124 75.565,125 7.12,126 0.443,127 27.049,128 7.194,129 167.105,130 6.063,131 0.89,132 0.279,133 23.135,134 4.654,135 154.937,136 4.938,137 44,138 25,139 0.358,140 0.559,141 0.683,142 0.743,143 0.743,144 0.743,145 2.907,146 1.529,147 -0.18,148 -0.32,149 -0.5,150 20,152 3,155 3,157 1,163 1,164 2,166 2,169 1,172 1,175 2,176 6,182 2,184 6,185 8,186 1,191 2,194 4,204 4,206 4,207 8,209 2,211 2,212 4,220 320,221 10.203,222 10.203,223 10.203,224 10.203,225 10.203,226 9.816,227 8.819,228 5.946,229 10.301,230 8.399,231 8.399,232 8.399,233 8.399,234 8.399,235 7.714,236 10.387,237 2.834,238 8.558,239 3.263,240 2.218,241 1.572,242 1.257,243 1.257,244 1.257,245 3.519,248 223,249 4.183,251 64.641,252 1.052,253 39.568,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 0.5,262 0.89,263 40.333,264 116,265 4.761,266 7.605,267 4.551,268 3.552,269 4.098,270 0.4,271 13.4,272 3.549,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.516,282 2.745,283 5.342,284 3.46,285 2.513,286 2.517,287 6.972,288 2.376,289 2.596,290 1.645,291 4.282,292 2.556,293 1.571,294 1.589,295 3.684,296 1.547,297 2.267,298 3.622,299 2.164,300 1.189,301 1.233,302 2.952,303 1.157,304 2,305 1.077,306 3.247,307 1.984,308 1,309 1,310 2.136,311 0.983,312 1.279,313 0.334,314 3.07,315 1.154,316 0.193,317 0.198,318 0.508,319 0.185,320 0.637,321 -0.648,322 2.697,323 0.292,324 -0.694,325 -0.697,326 -1.563,327 -0.684,328 0.602,329 -0.784,330 2.22,331 6.783} {0 CHEMBL260601,1 9.811,2 3.099,3 3.796,4 -0.122,5 5.449,6 3.623,7 3.997,8 1.454,9 6.534,10 3.906,11 0.969,12 0.047,13 1.408,14 -0.034,15 3.42,16 5.806,17 0.337,18 1.232,19 1.914,20 187.181,21 1.22,22 1.003,23 166.132,24 3.555,25 4.62,26 3.555,27 2.705,28 0.585,29 0.574,30 0.514,31 52.287,32 163.667,33 0.536,34 0.884,35 1.174,36 -0.101,37 -0.136,38 0.499,39 5.546,40 1.668,41 10.053,42 0.131,43 0.017,44 72.869,45 7.211,47 3.815,48 3.947,49 3.672,50 3.351,51 4.767,52 3.186,53 4.417,54 4.599,55 3.816,56 3.733,57 5.981,58 3.498,59 4.751,60 5.011,61 3.793,62 5.711,63 3.587,64 4.813,65 5.055,66 3.708,67 6.48,68 3.524,69 4.67,70 4.957,71 3.264,72 3.589,73 5.65,74 3.349,75 4.503,76 4.79,77 3.181,78 3.485,79 5.438,80 3.23,81 4.406,82 4.688,83 3.123,84 3.385,85 5.384,86 3.133,87 4.3,88 4.575,89 3.061,90 3.274,91 5.328,92 3.026,93 0.301,94 0.56,95 17.926,96 5.657,97 5.895,98 0.797,99 0.826,100 29.276,101 10.485,102 9.828,103 0.8,104 0.916,105 41.094,106 141.4,107 11.854,108 1.724,109 0.851,110 38.523,111 9.816,112 291.45,113 11.508,114 0.714,115 0.755,116 32.289,117 8.581,118 125.887,119 10.348,120 0.521,121 0.667,122 27.627,123 7.982,124 97.126,125 9.297,126 0.596,127 25.576,128 7.256,129 92.626,130 8.259,131 0.476,132 0.526,133 23.524,134 6.53,135 88.064,136 7.221,137 75,138 24,139 0.304,140 0.481,141 0.647,142 0.751,143 0.809,144 0.825,145 3.006,146 1.645,147 -2.38,148 -2.41,149 -2.36,150 22.7,151 1,152 6,155 2,157 1,164 6,167 1,169 5,175 1,176 6,177 4,184 6,185 8,186 1,188 3,195 1,196 2,197 2,200 2,202 5,203 1,204 2,206 2,207 5,209 2,211 2,212 5,214 2,216 2,217 4,219 2,220 484,221 11.593,222 11.593,223 11.593,224 11.593,225 11.593,226 11.205,227 6.325,228 7.314,229 11.658,230 8.881,231 8.881,232 8.881,233 8.881,234 8.881,235 8.196,236 7.5,237 3.483,238 8.973,239 3.791,240 2.817,241 1.904,242 1.335,243 1.017,244 0.926,245 3.607,247 1,248 352,249 4.899,252 1.734,253 39.719,255 1,256 0.83,257 0.83,258 1,259 1,260 0.67,261 0.5,262 0.83,263 43.833,264 191,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.925,282 2.048,283 4.316,284 2.906,285 1.92,286 1.924,287 4.013,288 1.896,289 2.713,290 1.794,291 3.885,292 2.663,293 1.694,294 1.71,295 3.613,296 1.638,297 2.399,298 3.59,299 2.345,300 1.361,301 1.384,302 2.894,303 1.337,304 2,305 0.998,306 3.188,307 1.944,308 0.954,309 0.973,310 1.946,311 0.944,312 1.523,313 0.55,314 2.727,315 1.461,316 0.482,317 0.489,318 0.916,319 0.471,320 1,321 0.026,322 2.697,323 0.941,324 -0.042,325 -0.042,326 -0.076,327 -0.041,328 0.637,329 -0.474,330 2.2,331 7.06} {0 CHEMBL261432,1 9.321,2 3.29,3 3.742,4 -0.162,5 5.556,6 3.726,7 4.267,8 1.878,9 6.694,10 3.907,11 1.02,12 0.026,13 1.253,14 -0.034,15 3.159,16 6.183,17 0.325,18 1.299,19 2.291,20 191.514,21 1.194,22 1.044,23 166.465,24 3.556,25 4.62,26 3.556,27 2.85,28 0.552,29 0.508,30 0.461,31 60.424,32 165.189,33 0.527,34 1.222,35 1.183,36 -0.095,37 -0.17,38 0.859,39 5.551,40 1.775,41 6.824,42 -1.164,43 1.355,44 61.605,45 7.978,47 3.657,48 3.773,49 3.633,50 3.229,51 4.635,52 3.074,53 4.275,54 4.424,55 3.826,56 3.658,57 5.936,58 3.447,59 4.658,60 4.897,61 3.731,62 5.669,63 3.548,64 4.721,65 4.955,66 3.587,67 6.454,68 3.412,69 4.478,70 4.755,71 3.289,72 3.443,73 5.506,74 3.193,75 4.23,76 4.466,77 3.467,78 3.451,79 5.337,80 3.185,81 4.34,82 4.524,83 3.317,84 3.294,85 5.717,86 3.122,87 4.188,88 4.427,89 2.591,90 2.814,91 5.494,92 2.668,93 0.348,94 0.486,95 14.651,96 5.001,97 4.638,98 0.805,99 0.765,100 25.084,101 9.666,102 8.4,103 0.946,104 0.88,105 37.927,106 163.997,107 10.644,108 1.758,109 0.763,110 36.78,111 9.132,112 294.658,113 10.231,114 0.823,115 0.629,116 28.556,117 7.757,118 147.067,119 8.385,120 0.491,121 0.582,122 26.718,123 8.83,124 98.035,125 7.675,126 0.499,127 28.344,128 7.528,129 162.639,130 6.44,131 0.811,132 0.324,133 22.706,134 4.747,135 147.23,136 4.927,137 44,138 25,139 0.338,140 0.536,141 0.657,142 0.723,143 0.752,144 0.752,145 2.907,146 1.573,147 -0.45,148 -0.58,149 -0.73,150 22.2,152 5,155 1,156 1,157 1,164 4,167 2,169 4,175 2,176 6,177 2,184 6,185 8,186 1,197 4,200 4,202 8,204 4,206 4,207 8,209 2,211 2,212 4,220 320,221 10.203,222 10.203,223 10.203,224 10.203,225 10.203,226 9.816,227 7.906,228 5.946,229 10.261,230 8.399,231 8.399,232 8.399,233 8.399,234 8.399,235 7.714,236 12.5,237 2.834,238 8.491,239 3.395,240 2.359,241 1.722,242 1.375,243 1.222,244 1.222,245 3.519,248 223,249 4.183,251 64.641,252 1.052,253 40.124,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 39.833,264 116,265 4.761,266 7.605,267 4.551,268 3.552,269 4.098,270 0.4,271 13.4,272 3.549,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.516,282 2.646,283 5.342,284 3.486,285 2.513,286 2.517,287 6.972,288 2.444,289 2.596,290 1.672,291 4.282,292 2.548,293 1.571,294 1.589,295 3.684,296 1.532,297 2.267,298 3.622,299 2.175,300 1.189,301 1.233,302 2.952,303 1.171,304 2,305 1,306 3.247,307 2,308 1,309 1,310 2.136,311 1,312 1.279,313 0.333,314 3.07,315 1.152,316 0.193,317 0.198,318 0.508,319 0.185,320 0.637,321 -0.567,322 2.697,323 0.28,324 -0.694,325 -0.697,326 -1.563,327 -0.673,328 0.602,329 -1,330 2.22,331 6.472} {0 CHEMBL261473,1 9.143,2 3.19,3 3.765,4 -0.137,5 5.427,6 3.608,7 3.82,8 1.329,9 6.284,10 3.878,11 0.997,12 0.04,13 1.291,14 -0.026,15 3.373,16 5.63,17 0.341,18 1.253,19 1.789,20 183.181,21 1.236,22 1.031,23 162.132,24 3.555,25 4.62,26 3.555,27 2.691,28 0.596,29 0.571,30 0.508,31 54.504,32 163.681,33 0.545,34 0.903,35 1.186,36 -0.106,37 -0.152,38 0.517,39 5.542,40 1.697,41 9.278,42 -0.325,43 0.106,44 68.268,45 7.397,47 3.749,48 3.878,49 3.642,50 3.288,51 4.722,52 3.121,53 4.346,54 4.523,55 3.786,56 3.667,57 5.957,58 3.432,59 4.676,60 4.93,61 3.72,62 5.669,63 3.521,64 4.743,65 4.978,66 3.629,67 6.461,68 3.453,69 4.589,70 4.871,71 3.211,72 3.499,73 5.606,74 3.264,75 4.406,76 4.688,77 3.123,78 3.385,79 5.384,80 3.133,81 4.3,82 4.575,83 3.061,84 3.274,85 5.328,86 3.026,87 4.18,88 4.447,89 2.987,90 3.159,91 5.259,92 2.916,93 0.316,94 0.52,95 16.893,96 5.331,97 5.399,98 0.804,99 0.762,100 27.788,101 9.935,102 9.02,103 0.832,104 0.838,105 39.113,106 147.232,107 10.834,108 1.714,109 0.773,110 36.683,111 9.141,112 289.372,113 10.504,114 0.744,115 0.678,116 30.654,117 7.901,118 130.909,119 9.341,120 0.543,121 0.591,122 25.918,123 7.297,124 100.699,125 8.289,126 0.521,127 23.823,128 6.568,129 95.465,130 7.246,131 0.498,132 0.452,133 21.751,134 5.894,135 90.734,136 6.243,137 74,138 23,139 0.315,140 0.502,141 0.674,142 0.775,143 0.818,144 0.818,145 2.957,146 1.653,147 -1.16,148 -1.25,149 -1.33,150 22,151 1,152 5,155 2,157 1,164 5,167 1,169 4,175 1,176 6,177 3,184 6,185 8,186 1,188 2,195 1,196 1,197 2,200 2,202 5,204 2,206 2,207 5,209 2,211 2,212 4,214 2,216 2,217 4,219 2,220 416,221 10.886,222 10.886,223 10.886,224 10.886,225 10.886,226 10.498,227 6.325,228 6.814,229 10.951,230 8.381,231 8.381,232 8.381,233 8.381,234 8.381,235 7.696,236 7.5,237 3.233,238 8.473,239 3.661,240 2.65,241 1.725,242 1.177,243 0.945,244 0.945,245 3.552,247 1,248 306,249 4.796,252 1.58,253 39.281,255 1,256 0.83,257 0.83,258 1,259 1,260 0.83,261 1,262 0.93,263 41.833,264 167,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.91,282 2.045,283 4.315,284 2.886,285 1.903,286 1.909,287 4.007,288 1.872,289 2.661,290 1.738,291 3.857,292 2.602,293 1.636,294 1.655,295 3.52,296 1.577,297 2.297,298 3.505,299 2.241,300 1.252,301 1.277,302 2.656,303 1.237,304 1.835,305 0.85,306 3.044,307 1.77,308 0.786,309 0.802,310 1.563,311 0.772,312 1.288,313 0.315,314 2.697,315 1.224,316 0.245,317 0.248,318 0.449,319 0.239,320 0.735,321 -0.244,322 2.516,323 0.639,324 -0.341,325 -0.343,326 -0.62,327 -0.333,328 0.637,329 -0.805,330 2,331 7.022} {0 CHEMBL261562,1 8.018,2 3.401,3 3.705,4 -0.191,5 5.352,6 3.591,7 3.357,8 1.041,9 5.725,10 3.83,11 1.084,12 0.082,13 0.997,14 0.027,15 3.207,16 5.225,17 0.351,18 1.449,19 1.507,20 177.181,21 1.346,22 1.152,23 156.132,24 3.555,25 4.62,26 3.555,27 2.645,28 0.567,29 0.543,30 0.475,31 58.644,32 164.625,33 0.512,34 1.018,35 1.217,36 -0.117,37 -0.225,38 0.54,39 5.528,40 1.762,41 6.938,42 -1.442,43 2.079,44 59.014,45 7.863,47 3.604,48 3.726,49 3.579,50 3.147,51 4.635,52 2.977,53 4.188,54 4.352,55 3.743,56 3.532,57 5.911,58 3.304,59 4.511,60 4.733,61 3.597,62 5.607,63 3.412,64 4.665,65 4.904,66 3.483,67 6.441,68 3.309,69 4.409,70 4.687,71 3.086,72 3.275,73 5.52,74 3.058,75 4.132,76 4.378,77 2.987,78 3.168,79 5.238,80 2.925,81 4.082,82 4.342,83 3.102,84 3.146,85 5.163,86 2.864,87 3.931,88 4.143,89 3.03,90 3.019,91 5.394,92 2.802,93 0.35,94 0.439,95 14.696,96 4.688,97 4.401,98 0.821,99 0.644,100 24.764,101 8.856,102 7.416,103 0.875,104 0.713,105 34.102,106 154.557,107 9.033,108 1.74,109 0.64,110 35.706,111 8.258,112 292.953,113 9.204,114 0.849,115 0.516,116 27.728,117 6.292,118 143.419,119 7.085,120 0.541,121 0.439,122 21.014,123 6.109,124 104.602,125 6.289,126 0.412,127 20.097,128 6.033,129 107.348,130 5.822,131 0.449,132 0.343,133 23.647,134 6.308,135 65.706,136 5.054,137 82,138 22,139 0.341,140 0.565,141 0.73,142 0.752,143 0.752,144 0.752,145 2.85,146 1.645,147 -0.51,148 -0.64,149 -0.78,150 20,151 2,152 1,153 1,155 2,157 1,164 3,167 1,169 3,175 1,176 6,184 6,185 8,186 2,197 2,200 2,202 4,204 2,206 2,207 4,209 4,211 4,212 8,220 306,221 9.049,222 9.049,223 9.049,224 9.049,225 9.049,226 8.661,227 6.325,228 5.28,229 9.114,230 7.399,231 7.399,232 7.399,233 7.399,234 7.399,235 6.714,236 7.5,237 2.507,238 7.488,239 3.368,240 2.209,241 1.357,242 1.243,243 1.243,244 1.243,245 3.424,248 199,249 4.69,252 1.086,253 38.168,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 37.833,264 111,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.234,282 2.272,283 4.66,284 3.227,285 2.233,286 2.234,287 5.186,288 2.221,289 2.65,290 1.837,291 4.305,292 2.55,293 1.605,294 1.64,295 3.842,296 1.514,297 2,298 3.445,299 1.902,300 0.92,301 0.952,302 2.221,303 0.902,304 1.134,305 0.176,306 2.697,307 1.034,308 0.065,309 0.066,310 0.152,311 0.063,312 0.637,313 -0.68,314 2.684,315 0.101,316 -0.859,317 -0.862,318 -2,319 -0.82,320 0.592,321 -1,322 2,324 -1,325 -1,326 -2.086,327 -1,328 0.136,329 -1,330 2,331 6.561} {0 CHEMBL262598,1 7.065,2 3.524,3 3.674,4 -0.165,5 5.347,6 3.561,7 3.139,8 1.035,9 5.761,10 3.818,11 1.01,12 -0.024,13 0.512,14 0.018,15 3.006,16 4.961,17 0.36,18 1.357,19 1.295,20 174.347,21 1.309,22 1,23 152.465,24 3.556,25 4.62,26 3.556,27 2.661,28 0.612,29 0.516,30 0.446,31 61.714,32 163.258,33 0.554,34 1.382,35 1.239,36 -0.124,37 -0.152,38 0.978,39 5.512,40 1.797,41 6.067,42 -1.772,43 3.141,44 54.282,45 8.162,47 3.522,48 3.64,49 3.546,50 3.068,51 4.582,52 2.896,53 4.098,54 4.252,55 3.714,56 3.443,57 5.887,58 3.216,59 4.421,60 4.637,61 3.499,62 5.567,63 3.337,64 4.559,65 4.766,66 3.431,67 6.422,68 3.271,69 4.395,70 4.677,71 3.194,72 3.321,73 5.461,74 3.052,75 4.082,76 4.314,77 3.25,78 3.23,79 5.364,80 2.977,81 4.18,82 4.365,83 2.666,84 2.873,85 5.68,86 2.735,87 3.807,88 4.116,89 1.251,90 2.144,91 4.963,92 1.921,93 0.37,94 0.398,95 13.51,96 4.372,97 3.898,98 0.821,99 0.578,100 23.145,101 8.257,102 6.557,103 0.947,104 0.636,105 32.11,106 164.615,107 7.729,108 1.684,109 0.587,110 31.937,111 7.722,112 279.49,113 8.265,114 0.882,115 0.505,116 27.49,117 7.052,118 163.148,119 7.426,120 0.543,121 0.427,122 25.631,123 7.436,124 96.579,125 6.216,126 0.296,127 23.707,128 4.851,129 170.194,130 4.562,131 0.64,132 0.142,133 14.851,134 2.282,135 113.662,136 3.101,137 81,138 21,139 0.356,140 0.588,141 0.746,142 0.784,143 0.784,144 0.784,145 2.793,146 1.669,147 -0.16,148 -0.3,149 -0.48,150 18.8,151 2,152 1,155 1,156 1,157 1,164 1,167 2,169 1,175 1,176 6,177 1,184 6,185 8,197 4,200 4,202 8,204 2,206 2,207 4,220 253,221 8.505,222 8.505,223 8.505,224 8.505,225 8.505,226 8.117,227 7.906,228 4.763,229 8.571,230 6.809,231 6.809,232 6.809,233 6.809,234 6.809,235 6.124,236 12.5,237 2.166,238 6.911,239 3.203,240 2.032,241 1.235,242 1.047,243 1.047,244 1.047,245 3.357,248 161,249 4.583,252 0.871,253 37.907,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 35.833,264 91,265 4.761,266 7.605,267 4.551,268 3.551,269 4.097,270 0.4,271 13.4,272 3.549,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.335,282 2.508,283 4.995,284 3.292,285 2.331,286 2.336,287 5.913,288 2.238,289 2.377,290 1.394,291 4.258,292 2.258,293 1.282,294 1.339,295 3.465,296 1.249,297 1.477,298 3.104,299 1.41,300 0.431,301 0.438,302 0.749,303 0.421,304 1,305 0.037,306 2.697,307 0.902,308 -0.068,309 -0.069,310 -0.128,311 -0.066,312 0.637,313 -1,314 2.313,316 -1,317 -1,318 -2.74,319 -1,320 0.568,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 6.951} {0 CHEMBL405827,1 7.182,2 3.524,3 3.666,4 -0.218,5 5.352,6 3.602,7 3.057,8 1.178,9 5.315,10 3.816,11 1.111,12 0.138,13 0.319,14 0.069,15 2.91,16 4.871,17 0.345,18 1.558,19 1.299,20 177.347,21 1.423,22 1.088,23 156.798,24 3.56,25 4.62,26 3.56,27 2.651,28 0.512,29 0.522,30 0.446,31 60.165,32 167.058,33 0.44,34 1.917,35 1.239,36 -0.124,37 -0.198,38 1.451,39 5.512,40 1.797,41 5.333,42 -2.091,43 4.372,44 54.396,45 8.162,47 3.522,48 3.64,49 3.546,50 3.068,51 4.595,52 2.896,53 4.099,54 4.252,55 3.758,56 3.46,57 5.9,58 3.251,59 4.433,60 4.621,61 3.559,62 5.623,63 3.392,64 4.683,65 4.938,66 3.476,67 6.436,68 3.281,69 4.327,70 4.593,71 3.335,72 3.35,73 5.421,74 3.071,75 4.082,76 4.285,77 3.379,78 3.307,79 5.582,80 3.079,81 4.38,82 4.547,83 2.087,84 2.702,85 5.905,86 2.662,87 3.494,88 3.98,89 0.227,90 1.827,91 3.611,92 1.252,93 0.37,94 0.398,95 13.51,96 4.372,97 3.898,98 0.822,99 0.596,100 23.251,101 8.243,102 6.564,103 0.919,104 0.683,105 30.576,106 148.485,107 8,108 1.801,109 0.605,110 37.778,111 8.716,112 305.838,113 9.579,114 0.829,115 0.512,116 24.57,117 7.001,118 157.353,119 6.976,120 0.486,121 0.448,122 30.912,123 8.799,124 67.781,125 6.588,126 0.257,127 23.275,128 3.31,129 264.06,130 4.049,131 0.281,132 0.102,133 12.766,134 2.121,135 48.636,136 3.153,137 95,138 23,139 0.356,140 0.571,141 0.649,142 0.649,143 0.649,144 0.618,145 2.794,146 1.619,147 -0.16,148 -0.3,149 -0.48,150 18.8,151 3,155 1,157 1,158 1,167 3,169 3,176 6,184 6,185 8,197 6,200 6,202 12,220 244,221 7.875,222 7.875,223 7.875,224 7.875,225 7.875,226 7.488,227 9.487,228 4.211,229 7.939,230 6.893,231 6.893,232 6.893,233 6.893,234 6.893,235 6.208,236 20,237 1.992,238 6.994,239 3.203,240 2.118,241 1.728,242 1.728,243 1.728,244 1.884,245 3.349,248 140,249 4.796,252 0.8,253 38.04,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 35.833,264 80,265 4.762,266 7.605,267 4.552,268 3.554,269 4.098,270 0.4,271 13.402,272 3.55,273 4.125,274 3.221,275 6.393,276 4.061,277 3.091,278 3.449,279 9.951,280 2.997,281 4.094,282 2.791,283 6.303,284 3.791,285 2.791,286 3.095,287 9.175,288 2.791,289 2.409,290 1.451,291 4.287,292 2.281,293 1.311,294 1.372,295 3.609,296 1.27,297 1.254,298 3.313,299 1.104,300 0.152,301 0.157,302 0.426,303 0.144,304 0.637,305 -1,306 2.697,308 -1,309 -1,310 -3,311 -1,312 0.578,313 -1,314 2.46,316 -1,317 -1,318 -3,319 -1,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 6.544} {0 CHEMBL406087,1 7.158,2 3.524,3 3.665,4 -0.214,5 5.346,6 3.526,7 3.268,8 0.976,9 5.534,10 3.79,11 1.127,12 0.005,13 0.8,14 0.004,15 3.135,16 5.099,17 0.363,18 1.344,19 1.414,20 171.181,21 1.303,22 1.168,23 150.132,24 3.555,25 4.62,26 3.555,27 2.615,28 0.645,29 0.55,30 0.481,31 62.798,32 162.249,33 0.585,34 1.022,35 1.239,36 -0.124,37 -0.238,38 0.563,39 5.516,40 1.797,41 6.867,42 -1.694,43 2.868,44 54.465,45 8.162,47 3.522,48 3.64,49 3.546,50 3.068,51 4.571,52 2.896,53 4.098,54 4.252,55 3.69,56 3.438,57 5.883,58 3.201,59 4.412,60 4.639,61 3.465,62 5.534,63 3.289,64 4.498,65 4.702,66 3.346,67 6.403,68 3.202,69 4.297,70 4.56,71 3.023,72 3.178,73 5.457,74 2.962,75 4.037,76 4.283,77 2.917,78 3.049,79 5.182,80 2.804,81 3.931,82 4.176,83 2.842,84 2.914,85 5.127,86 2.667,87 3.753,88 3.978,89 2.489,90 2.612,91 5.164,92 2.42,93 0.37,94 0.398,95 13.51,96 4.372,97 3.898,98 0.823,99 0.569,100 23.116,101 8.289,102 6.571,103 0.943,104 0.601,105 32.556,106 167.12,107 7.709,108 1.662,109 0.536,110 30.746,111 7.124,112 278.805,113 7.448,114 0.849,115 0.447,116 25.553,117 5.914,118 147.492,119 6.305,120 0.582,121 0.373,122 20.079,123 5.595,124 111.315,125 5.507,126 0.314,127 18.859,128 5.028,129 106.421,130 4.704,131 0.526,132 0.222,133 17.367,134 3.983,135 87.109,136 3.563,137 67,138 20,139 0.356,140 0.576,141 0.739,142 0.788,143 0.788,144 0.788,145 2.792,146 1.686,147 -0.16,148 -0.3,149 -0.48,150 18.8,151 1,152 2,155 2,157 1,164 2,167 1,169 1,175 1,176 6,184 6,185 8,186 1,197 2,200 2,202 4,204 2,206 2,207 4,209 2,211 2,212 4,220 267,221 8.764,222 8.764,223 8.764,224 8.764,225 8.764,226 8.377,227 6.325,228 5.314,229 8.829,230 6.881,231 6.881,232 6.881,233 6.881,234 6.881,235 6.196,236 7.5,237 2.483,238 6.973,239 3.203,240 2.094,241 1.274,242 1.024,243 1.024,244 1.024,245 3.363,248 184,249 4.472,252 1.111,253 37.434,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 35.833,264 103,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.827,282 2.02,283 4.315,284 2.768,285 1.809,286 1.824,287 3.957,288 1.734,289 2.391,290 1.404,291 3.684,292 2.315,293 1.335,294 1.37,295 2.935,296 1.306,297 1.773,298 3.061,299 1.681,300 0.707,301 0.726,302 1.376,303 0.687,304 1,305 0.038,306 2.697,307 0.91,308 -0.064,309 -0.065,310 -0.111,311 -0.062,312 0.637,313 -0.717,314 2.31,315 0.09,316 -0.874,317 -0.876,318 -1.655,319 -0.839,320 0.582,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,328 0.122,329 -1,330 2,331 6.686} {0 CHEMBL407221,1 6.449,2 3.663,3 3.627,4 -0.246,5 5.347,6 3.505,7 3.029,8 1.044,9 5.208,10 3.765,11 1.158,12 0.03,13 0.25,14 0.031,15 2.884,16 4.805,17 0.367,18 1.382,19 1.25,20 169.181,21 1.353,22 1.144,23 148.465,24 3.556,25 4.62,26 3.556,27 2.574,28 0.617,29 0.541,30 0.456,31 64.75,32 162.747,33 0.531,34 1.636,35 1.266,36 -0.131,37 -0.232,38 1.063,39 5.491,40 1.833,41 5.286,42 -2.296,43 5.272,44 49.758,45 8.522,47 3.433,48 3.546,49 3.511,50 2.982,51 4.526,52 2.807,53 4,54 4.143,55 3.681,56 3.354,57 5.865,58 3.127,59 4.315,60 4.518,61 3.396,62 5.517,63 3.236,64 4.46,65 4.663,66 3.298,67 6.389,68 3.146,69 4.21,70 4.466,71 3.134,72 3.166,73 5.379,74 2.913,75 3.931,76 4.143,77 3.03,78 3.019,79 5.394,80 2.802,81 4.045,82 4.235,83 1.746,84 2.385,85 5.517,86 2.319,87 3.104,88 3.583,89 0.157,90 1.499,91 3.219,92 0.98,93 0.391,94 0.356,95 12.246,96 4.066,97 3.391,98 0.824,99 0.513,100 21.529,101 7.72,102 5.729,103 0.983,104 0.547,105 29.367,106 167.014,107 6.65,108 1.66,109 0.483,110 30.434,111 7.18,112 281.84,113 7.242,114 0.872,115 0.411,116 23.417,117 6.013,118 161.093,119 5.853,120 0.577,121 0.325,122 24.74,123 6.491,124 91.133,125 5.101,126 0.174,127 17.038,128 2.51,129 192.619,130 3.041,131 0.219,132 0.064,133 9.39,134 1.458,135 37.558,136 2.177,137 78,138 20,139 0.374,140 0.602,141 0.712,142 0.712,143 0.712,144 0.678,145 2.732,146 1.673,147 0.22,148 0.06,149 -0.16,150 17.2,151 2,155 1,156 1,157 1,167 2,169 1,176 6,184 6,185 8,197 4,200 4,202 8,220 212,221 7.635,222 7.635,223 7.635,224 7.635,225 7.635,226 7.247,227 7.906,228 4.294,229 7.709,230 6.399,231 6.399,232 6.399,233 6.399,234 6.399,235 5.714,236 12.5,237 2.033,238 6.505,239 3.025,240 1.904,241 1.362,242 1.362,243 1.362,244 1.53,245 3.285,248 129,249 4.472,252 0.816,253 36.798,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 33.833,264 74,265 4.761,266 7.605,267 4.551,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 3.218,282 2.416,283 4.687,284 3.165,285 2.211,286 2.218,287 5.23,288 2.106,289 2.327,290 1.322,291 4.212,292 2.205,293 1.225,294 1.284,295 3.335,296 1.199,297 1.19,298 2.919,299 1.048,300 0.092,301 0.095,302 0.233,303 0.088,304 0.637,305 -1,306 2.697,308 -1,309 -1,310 -2,311 -1,312 0.575,313 -1,314 2,316 -1,317 -1,318 -3,319 -1,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 6.597} {0 CHEMBL408745,1 6.521,2 3.663,3 3.625,4 -0.252,5 5.346,6 3.474,7 3.143,8 0.88,9 5.253,10 3.759,11 1.19,12 -0.022,13 0.5,14 0.016,15 3.004,16 4.922,17 0.375,18 1.391,19 1.279,20 167.181,21 1.336,22 1.197,23 146.132,24 3.555,25 4.62,26 3.555,27 2.564,28 0.673,29 0.531,30 0.462,31 66.078,32 160.657,33 0.613,34 1.032,35 1.266,36 -0.131,37 -0.258,38 0.582,39 5.495,40 1.833,41 6.071,42 -2.15,43 4.622,44 49.864,45 8.522,47 3.433,48 3.546,49 3.511,50 2.982,51 4.515,52 2.807,53 4,54 4.143,55 3.656,56 3.348,57 5.857,58 3.111,59 4.305,60 4.519,61 3.362,62 5.486,63 3.198,64 4.401,65 4.59,66 3.239,67 6.38,68 3.111,69 4.17,70 4.414,71 2.956,72 3.071,73 5.394,74 2.856,75 3.931,76 4.176,77 2.842,78 2.914,79 5.127,80 2.667,81 3.753,82 3.978,83 2.489,84 2.612,85 5.164,86 2.42,87 3.537,88 3.779,89 1.227,90 1.916,91 4.875,92 1.791,93 0.391,94 0.356,95 12.246,96 4.066,97 3.391,98 0.826,99 0.504,100 21.472,101 7.751,102 5.743,103 0.981,104 0.521,105 30.047,106 174.302,107 6.634,108 1.635,109 0.458,110 28.609,111 6.51,112 272.709,113 6.438,114 0.851,115 0.378,116 23.189,117 5.546,118 152.86,119 5.513,120 0.627,121 0.307,122 19.233,123 5.089,124 118.763,125 4.728,126 0.214,127 17.803,128 4.055,129 98.001,130 3.583,131 0.586,132 0.103,133 10.866,134 1.619,135 104.813,136 2.065,137 66,138 19,139 0.374,140 0.602,141 0.746,142 0.774,143 0.774,144 0.774,145 2.731,146 1.7,147 0.22,148 0.06,149 -0.16,150 17.2,151 1,152 1,155 2,157 1,164 1,167 1,175 1,176 6,184 6,185 8,197 2,200 2,202 4,204 2,206 2,207 4,220 220,221 8.057,222 8.057,223 8.057,224 8.057,225 8.057,226 7.67,227 6.325,228 4.814,229 8.122,230 6.381,231 6.381,232 6.381,233 6.381,234 6.381,235 5.696,236 7.5,237 2.233,238 6.479,239 3.025,240 1.904,241 1.198,242 1.061,243 1.061,244 1.061,245 3.291,248 150,249 4.359,252 0.929,253 36.596,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 33.833,264 85,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.773,282 1.991,283 4.313,284 2.693,285 1.747,286 1.769,287 3.913,288 1.651,289 2.232,290 1.215,291 3.564,292 2.147,293 1.159,294 1.197,295 2.52,296 1.144,297 1.454,298 2.804,299 1.349,300 0.384,301 0.394,302 0.688,303 0.37,304 0.656,305 -0.373,306 2.697,307 0.415,308 -0.547,309 -0.552,310 -0.967,311 -0.524,312 0.637,313 -1,314 2,316 -1,317 -1,318 -2.898,319 -1,320 0.408,321 -1,322 2,324 -1,325 -1,326 -3,327 -1,329 -1,330 2,331 6.526} {0 CHEMBL409012,1 7.816,2 3.401,3 3.699,4 -0.18,5 5.366,6 3.562,7 3.466,8 1.064,9 5.784,10 3.82,11 1.071,12 0.021,13 0.998,14 -0.007,15 3.235,16 5.276,17 0.354,18 1.307,19 1.539,20 175.181,21 1.276,22 1.108,23 154.132,24 3.555,25 4.62,26 3.555,27 2.649,28 0.626,29 0.56,30 0.493,31 59.666,32 163.048,33 0.569,34 0.972,35 1.217,36 -0.117,37 -0.197,38 0.525,39 5.529,40 1.762,41 7.688,42 -1.237,43 1.531,44 59.066,45 7.863,47 3.604,48 3.726,49 3.579,50 3.147,51 4.623,52 2.977,53 4.188,54 4.351,55 3.723,56 3.52,57 5.908,58 3.284,59 4.508,60 4.746,61 3.557,62 5.581,63 3.372,64 4.587,65 4.802,66 3.45,67 6.422,68 3.293,69 4.404,70 4.674,71 3.094,72 3.291,73 5.514,74 3.067,75 4.18,76 4.447,77 2.987,78 3.159,79 5.259,80 2.916,81 4.037,82 4.283,83 2.917,84 3.049,85 5.182,86 2.804,87 3.931,88 4.176,89 2.842,90 2.914,91 5.127,92 2.667,93 0.35,94 0.439,95 14.696,96 4.688,97 4.401,98 0.818,99 0.634,100 24.713,101 8.837,102 7.392,103 0.904,104 0.681,105 34.873,106 160.11,107 8.764,108 1.685,109 0.615,110 32.813,111 7.794,112 283.213,113 8.476,114 0.81,115 0.523,116 27.276,117 6.542,118 141.642,119 7.305,120 0.594,121 0.44,122 22.405,123 5.978,124 108.324,125 6.287,126 0.379,127 19.781,128 5.544,129 100.426,130 5.486,131 0.51,132 0.32,133 18.548,134 4.978,135 96.38,136 4.684,137 70,138 21,139 0.341,140 0.55,141 0.725,142 0.8,143 0.8,144 0.8,145 2.849,146 1.673,147 -0.51,148 -0.64,149 -0.78,150 20,151 1,152 3,155 2,157 1,164 3,167 1,169 2,175 1,176 6,177 1,184 6,185 8,186 1,195 1,197 2,200 2,202 4,204 2,206 2,207 4,209 2,211 2,212 4,214 2,216 2,217 4,220 316,221 9.471,222 9.471,223 9.471,224 9.471,225 9.471,226 9.084,227 6.325,228 5.814,229 9.536,230 7.381,231 7.381,232 7.381,233 7.381,234 7.381,235 6.696,236 7.5,237 2.733,238 7.473,239 3.368,240 2.287,241 1.379,242 0.993,243 0.993,244 0.993,245 3.43,248 222,249 4.583,252 1.266,253 38.112,255 1,256 1,257 1,258 0.9,259 1,260 0.83,261 1,262 0.96,263 37.833,264 123,265 4.761,266 7.604,267 4.55,268 3.551,269 4.097,270 0.4,271 13.4,272 3.548,273 4.125,274 2.791,275 6.303,276 3.791,277 2.791,278 3.449,279 9.175,280 2.791,281 2.864,282 2.034,283 4.315,284 2.821,285 1.852,286 1.862,287 3.982,288 1.795,289 2.507,290 1.553,291 3.764,292 2.435,293 1.464,294 1.494,295 3.207,296 1.417,297 2,298 3.251,299 1.926,300 0.939,301 0.964,302 1.925,303 0.926,304 1.353,305 0.387,306 2.697,307 1.273,308 0.299,309 0.305,310 0.543,311 0.291,312 0.695,313 -0.295,314 2.63,315 0.554,316 -0.42,317 -0.423,318 -0.754,319 -0.408,320 0.637,321 -1,322 2,324 -1,325 -1,326 -2.186,327 -1,328 0.497,329 -1,330 2,331 7.097} {0 CHEMBL923,1 9.24,2 3.347,3 3.827,4 -0.151,5 6.078,6 3.791,7 3.287,8 1.311,9 5.843,10 4.063,11 1.062,12 -0.138,13 1.472,14 0.003,15 2.979,16 5.563,17 0.556,18 1.374,19 2.77,20 210.123,21 1.558,22 1.094,23 181.313,24 4.078,25 4.63,26 4.078,28 1.042,29 0.068,30 0.093,31 87.567,32 171.764,33 1.049,34 0.927,35 1.287,36 -0.128,37 -0.177,38 0.552,39 5.976,40 1.973,41 6,42 -1.74,43 3.027,44 57.125,45 10.112,46 0.353,47 3.456,48 3.525,49 3.624,50 3.073,51 4.729,52 2.956,53 3.955,54 4.01,55 3.931,56 3.462,57 5.922,58 3.321,59 4.315,60 4.407,61 3.562,62 6.132,63 3.462,64 4.506,65 4.643,66 3.452,67 6.473,68 3.367,69 4.226,70 4.412,71 3.568,72 3.275,73 5.76,74 3.16,75 4.042,76 4.208,77 3.321,78 2.946,79 5.769,80 2.895,81 3.597,82 3.831,83 2.406,84 2.367,85 5.034,86 2.3,87 2.816,88 3.086,89 0.715,90 1.455,91 3.951,92 1.261,93 0.493,94 0.395,95 8.564,96 4.398,97 2.431,98 0.872,99 0.593,100 15.179,101 7.817,102 4.482,103 1.395,104 0.706,105 23.033,106 257.67,107 5.82,108 1.854,109 0.666,110 26.034,111 8.506,112 345.016,113 6.218,114 1.061,115 0.566,116 23.147,117 7.051,118 176.56,119 5.705,120 0.922,121 0.423,122 15.547,123 4.898,124 139.094,125 3.932,126 0.251,127 12.45,128 3.122,129 88.788,130 2.908,131 0.284,132 0.09,133 5.58,134 1.254,135 51.445,136 1.428,137 56,138 27,139 0.391,140 0.687,141 0.769,142 0.797,143 0.797,144 0.797,145 2.909,146 1.329,147 0.9,148 0.71,149 0.42,150 25,152 1,159 1,160 2,161 1,162 2,164 3,166 2,167 1,168 2,169 2,170 2,172 4,173 2,174 4,175 5,176 4,177 1,178 2,181 2,184 4,185 4,186 5,189 2,192 2,193 2,194 1,195 5,197 2,199 2,200 2,201 4,202 4,220 327,221 9.918,222 9.918,223 9.918,224 9.918,225 9.918,226 8.797,227 5.388,228 5.562,229 10.01,230 8.354,231 8.354,232 8.354,233 8.354,234 8.354,235 6.67,236 4.371,237 2.617,238 8.52,239 2.834,240 1.343,241 0.929,242 0.786,243 0.786,244 0.786,245 3.512,248 194,249 4.416,251 63.41,252 0.824,253 47.6,255 1,256 0.83,257 1,258 0.7,259 0.5,260 0.83,261 0.5,262 0.77,263 40.833,264 102,265 5.103,266 8.768,267 4.94,268 3.96,269 4.396,271 17.158,272 3.878,273 4.125,274 2.791,275 6.732,276 3.791,277 2.791,278 3.449,279 9.487,280 2.791,281 3.881,282 2.668,283 5.452,284 3.478,285 2.488,286 3.43,287 7.174,288 2.463,289 2.997,290 1.826,291 4.784,292 2.634,293 1.671,294 2.14,295 4.972,296 1.602,297 2.691,298 3.648,299 2.293,300 1.334,301 1.688,302 2.989,303 1.275,304 2.5,305 1,306 3.268,307 1.956,308 1,309 1.5,310 2.136,311 0.953,312 1.068,313 0.141,314 3.247,315 0.787,316 -0.174,317 -0.202,318 -0.461,319 -0.166,320 0.637,321 -0.731,322 3.236,324 -1,325 -1,326 -2.347,327 -0.92,328 0.615,329 -1,330 2.381,331 7.131}