@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5560

@attribute molecule_id {CHEMBL32709,CHEMBL414907,CHEMBL605688,CHEMBL610874,CHEMBL610875,CHEMBL610876,CHEMBL611118,CHEMBL611120,CHEMBL611121,CHEMBL611122,CHEMBL611123,CHEMBL611125,CHEMBL611127}
@attribute CATS2D_08_DA numeric
@attribute Eig12_AEA.bo. numeric
@attribute Eig13_AEA.dm. numeric
@attribute Eig14_AEA.dm. numeric
@attribute GATS5v numeric
@attribute GATS8m numeric
@attribute PHI numeric
@attribute SpMin7_Bh.m. numeric
@attribute CATS2D_07_AL numeric
@attribute CATS2D_09_DL numeric
@attribute GATS2m numeric
@attribute GATS7e numeric
@attribute GATS7s numeric
@attribute MATS2m numeric
@attribute MATS2v numeric
@attribute RBF numeric
@attribute SpMin2_Bh.m. numeric
@attribute SpMin2_Bh.s. numeric
@attribute SpMin2_Bh.v. numeric
@attribute SpMin3_Bh.e. numeric
@attribute SpMin3_Bh.i. numeric
@attribute SpMin3_Bh.m. numeric
@attribute SpMin3_Bh.s. numeric
@attribute SpMin3_Bh.v. numeric
@attribute SpMin4_Bh.e. numeric
@attribute SpMin4_Bh.m. numeric
@attribute SpMin4_Bh.s. numeric
@attribute SpMin5_Bh.m. numeric
@attribute SpMin5_Bh.s. numeric
@attribute SpMin6_Bh.m. numeric
@attribute SpMin6_Bh.s. numeric
@attribute SpMin7_Bh.s. numeric
@attribute GATS2e numeric
@attribute MATS8e numeric
@attribute nCs numeric
@attribute D.Dtr06 numeric
@attribute D.Dtr09 numeric
@attribute LOC numeric
@attribute S2K numeric
@attribute SssNH numeric
@attribute MCD numeric
@attribute PCD numeric
@attribute TIE numeric
@attribute Uindex numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_07_DL numeric
@attribute Eta_B_A numeric
@attribute P_VSA_MR_1 numeric
@attribute SpMin2_Bh.e. numeric
@attribute SpMin4_Bh.i. numeric
@attribute SpMin5_Bh.e. numeric
@attribute SpMin6_Bh.e. numeric
@attribute SpMin6_Bh.v. numeric
@attribute SpMin5_Bh.v. numeric
@attribute Eta_betaS_A numeric
@attribute MATS1i numeric
@attribute MATS2e numeric
@attribute MATS2s numeric
@attribute MATS5v numeric
@attribute SpMin1_Bh.i. numeric
@attribute CATS2D_05_DA numeric
@attribute GATS8e numeric
@attribute BIC0 numeric
@attribute CATS2D_06_AL numeric
@attribute CATS2D_06_LL numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_09_LL numeric
@attribute Eta_C_A numeric
@attribute GATS2i numeric
@attribute H.052 numeric
@attribute P_VSA_e_1 numeric
@attribute P_VSA_LogP_2 numeric
@attribute P_VSA_LogP_7 numeric
@attribute P_VSA_m_1 numeric
@attribute P_VSA_MR_2 numeric
@attribute P_VSA_p_1 numeric
@attribute P_VSA_s_2 numeric
@attribute P_VSA_s_3 numeric
@attribute P_VSA_v_1 numeric
@attribute S3K numeric
@attribute SpMaxA_EA.ed. numeric
@attribute GATS6i 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 ATS3m numeric
@attribute ATS3p numeric
@attribute ATS3s numeric
@attribute ATS3v numeric
@attribute ATS4e numeric
@attribute ATS4i numeric
@attribute ATS4m 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 ATSC1s numeric
@attribute ATSC1v numeric
@attribute ATSC2e numeric
@attribute ATSC2i numeric
@attribute ATSC2m numeric
@attribute ATSC2p numeric
@attribute ATSC2s numeric
@attribute ATSC2v numeric
@attribute ATSC3e numeric
@attribute ATSC3i numeric
@attribute ATSC3m numeric
@attribute ATSC3p 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 ATSC7e 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 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.006 numeric
@attribute C.008 numeric
@attribute C.009 numeric
@attribute C.028 numeric
@attribute C.029 numeric
@attribute C.030 numeric
@attribute C.038 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute C.042 numeric
@attribute C.043 numeric
@attribute CATS2D_00_DD numeric
@attribute CATS2D_00_DP numeric
@attribute CATS2D_00_PP numeric
@attribute CATS2D_01_AN numeric
@attribute CATS2D_01_DN numeric
@attribute CATS2D_01_NL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_AP numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_DP numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_02_PL numeric
@attribute CATS2D_02_PP numeric
@attribute CATS2D_03_AA numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_AN numeric
@attribute CATS2D_03_AP numeric
@attribute CATS2D_03_DA numeric
@attribute CATS2D_03_DD numeric
@attribute CATS2D_03_DN numeric
@attribute CATS2D_03_DP numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_03_PL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_AP numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_DD numeric
@attribute CATS2D_04_LL numeric
@attribute CATS2D_04_PL numeric
@attribute CATS2D_05_AA numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_AN numeric
@attribute CATS2D_05_AP numeric
@attribute CATS2D_05_DD numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_DN numeric
@attribute CATS2D_05_LL numeric
@attribute CATS2D_05_NL numeric
@attribute CATS2D_05_PL numeric
@attribute CATS2D_06_AA numeric
@attribute CATS2D_06_AN numeric
@attribute CATS2D_06_AP numeric
@attribute CATS2D_06_DA numeric
@attribute CATS2D_06_DD numeric
@attribute CATS2D_06_DL numeric
@attribute CATS2D_06_DN numeric
@attribute CATS2D_06_DP numeric
@attribute CATS2D_06_NN numeric
@attribute CATS2D_06_PL numeric
@attribute CATS2D_07_AA numeric
@attribute CATS2D_07_AN numeric
@attribute CATS2D_07_DA numeric
@attribute CATS2D_07_DD numeric
@attribute CATS2D_07_DN numeric
@attribute CATS2D_07_DP numeric
@attribute CATS2D_07_LL numeric
@attribute CATS2D_07_NL numeric
@attribute CATS2D_07_PN numeric
@attribute CATS2D_07_PP numeric
@attribute CATS2D_08_AA numeric
@attribute CATS2D_08_AL numeric
@attribute CATS2D_08_AN numeric
@attribute CATS2D_08_AP numeric
@attribute CATS2D_08_DD numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_08_DN numeric
@attribute CATS2D_08_DP numeric
@attribute CATS2D_08_NL numeric
@attribute CATS2D_08_PL numeric
@attribute CATS2D_09_AA numeric
@attribute CATS2D_09_AL numeric
@attribute CATS2D_09_AN numeric
@attribute CATS2D_09_AP numeric
@attribute CATS2D_09_DA numeric
@attribute CATS2D_09_DD numeric
@attribute CATS2D_09_DN numeric
@attribute CATS2D_09_DP numeric
@attribute CATS2D_09_NL numeric
@attribute CATS2D_09_PL 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 CSI numeric
@attribute DBI numeric
@attribute D.Dtr05 numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute DLS_02 numeric
@attribute DLS_03 numeric
@attribute DLS_cons numeric
@attribute Dz numeric
@attribute ECC numeric
@attribute Eig01_AEA.bo. numeric
@attribute Eig01_AEA.dm. 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 pXC50 numeric

@data
{1 21,2 3.638,3 2.293,4 2.24,5 1.026,6 0.941,7 33.891,8 1.697,9 9,10 8,11 0.902,12 1.106,13 1.177,14 0.039,15 -0.14,16 0.25,17 1.982,18 1.304,19 1.989,20 1.753,21 1.698,22 1.961,23 1.287,24 1.957,25 1.72,26 1.942,27 1.272,28 1.928,29 1.262,30 1.92,31 1.256,32 0.866,33 0.494,34 0.177,35 18,38 3.318,39 36.411,40 12.902,42 0.584,43 1719.34,44 743.311,45 6,46 12,47 18,48 5,49 0.028,50 211.88,51 1.789,52 1.661,53 1.698,54 1.685,55 1.9,56 1.91,57 0.649,58 -0.141,59 0.265,60 0.21,61 0.016,62 1.766,63 11,64 0.918,65 0.226,66 5,67 10,68 4,69 8,70 1.513,71 1.371,72 24,73 494.386,74 560.766,75 494.386,76 494.386,77 476.059,78 494.386,79 494.386,80 78.876,81 494.386,82 32.666,83 0.141,84 1.008,85 1.641,86 20.582,87 -6.74,88 45.432,89 246.228,90 6.775,92 5.008,93 5.188,94 4.405,95 4.299,96 6.21,97 4.304,98 5.519,99 5.744,100 4.713,101 4.668,102 6.742,103 4.61,104 5.848,105 6.113,106 4.776,107 4.84,108 6.957,109 4.768,110 5.946,111 6.204,112 4.842,113 4.926,114 7.038,115 4.859,116 6.033,117 6.289,118 4.99,119 5,120 7.294,121 4.935,122 6.099,123 6.354,124 5.04,125 5.075,126 7.274,127 5.005,128 6.164,129 6.42,130 5.145,131 5.153,132 7.322,133 5.092,134 6.26,135 6.514,136 5.278,137 5.226,138 7.613,139 5.17,140 0.484,141 1.875,142 34.212,143 8.962,144 86.789,145 15.607,146 1.242,147 2.487,148 58.479,149 16.511,150 191.027,151 27.028,152 2.06,153 2.809,154 84.49,155 18.347,156 293.708,157 33.062,158 2.003,159 2.993,160 93.1,161 20.399,162 327.406,163 36.41,164 2.794,165 3.221,166 102.35,167 22.844,168 499.89,169 40.076,170 2.906,171 3.481,172 109.296,173 25.135,174 447.476,175 43.11,176 2.623,177 3.783,178 115.753,179 27.037,180 418.198,181 46.608,182 3.679,183 4.058,184 128.609,185 28.5,186 637.462,187 50.007,188 625,189 83,190 0.43,191 0.539,192 0.584,193 0.62,194 0.654,195 4.221,196 0.971,197 2.4,198 2.13,199 1.7,200 25.5,202 12,204 6,205 6,211 6,212 6,215 13,216 13,217 13,218 1,219 1,222 6,223 12,224 18,225 6,226 6,227 12,229 1,230 6,232 12,234 1,235 6,236 6,238 1,240 1,242 11,247 12,248 5,249 5,250 1,251 1,253 17,254 1,255 5,256 1,257 13,258 6,260 1,261 11,262 5,263 10,265 1,267 1,268 5,269 1,271 12,272 2,273 14,274 5,276 2,277 2,278 4,279 14,280 1,281 13,282 12,283 4,284 1,285 12,286 1,287 1,288 5,289 14,291 11,292 19,293 4,295 1,296 1,297 1,298 16086,299 42.572,300 42.572,301 42.572,302 42.572,303 42.572,304 39.403,305 55.796,306 26.373,307 43.604,308 32.528,309 32.528,310 32.528,311 32.528,312 32.528,313 28.023,314 52.843,315 12.619,316 34.066,317 5.499,318 4.02,319 3.231,320 2.903,321 2.646,322 2.398,323 4.874,324 2665,325 9.11,327 2.765,328 136.141,329 0.17,330 0.33,331 0.36,332 153,333 1379,334 4.122,335 3.864,336 6.225,337 3.95,338 2.966,339 3.292,340 2.376,341 9.281,342 2.908,343 4.062,344 4.301}
{0 CHEMBL414907,1 22,2 3.645,3 2.814,4 2.814,5 1.023,6 0.939,7 40.571,8 1.92,9 13,10 13,11 0.912,12 1.097,13 1.169,14 0.033,15 -0.147,16 0.256,17 1.995,18 1.317,19 1.998,20 1.771,21 1.717,22 1.979,23 1.305,24 1.973,25 1.744,26 1.959,27 1.29,28 1.941,29 1.276,30 1.928,31 1.264,32 1.257,33 0.493,34 0.158,35 22,38 3.456,39 43.544,40 18.406,42 0.552,43 2380.45,44 975.266,45 9,46 14,47 20,48 6,49 0.027,50 341.362,51 1.798,52 1.686,53 1.718,54 1.697,55 1.91,56 1.926,57 0.644,58 -0.146,59 0.257,60 0.199,61 0.014,62 1.768,63 12,64 0.928,65 0.219,66 7,67 13,68 7,69 10,70 1.62,71 1.372,72 26,73 647.411,74 576.134,75 647.411,76 647.411,77 549.891,78 647.411,79 647.411,80 100.529,81 647.411,82 39.661,83 0.121,84 1.011,85 1.637,86 23.423,87 -6.177,88 38.159,89 287.131,90 6.731,92 5.159,93 5.333,94 4.555,95 4.47,96 6.335,97 4.467,98 5.686,99 5.91,100 4.858,101 4.837,102 6.882,103 4.772,104 6.014,105 6.28,106 4.913,107 5.006,108 7.091,109 4.927,110 6.098,111 6.355,112 4.995,113 5.091,114 7.174,115 5.02,116 6.192,117 6.445,118 5.144,119 5.168,120 7.443,121 5.1,122 6.259,123 6.512,124 5.191,125 5.246,126 7.406,127 5.173,128 6.33,129 6.583,130 5.308,131 5.33,132 7.475,133 5.266,134 6.429,135 6.679,136 5.445,137 5.411,138 7.754,139 5.352,140 0.487,141 2.226,142 39.807,143 11.166,144 85.566,145 18.807,146 1.403,147 2.989,148 69.259,149 19.97,150 207.718,151 32.356,152 2.353,153 3.395,154 99.864,155 22.41,156 330.445,157 39.546,158 2.179,159 3.63,160 108.174,161 24.939,162 354.226,163 43.397,164 3.179,165 3.918,166 119.797,167 27.781,168 566.738,169 47.669,170 3.225,171 4.246,172 128.081,173 30.463,174 493.332,175 51.321,176 3.018,177 4.641,178 136.54,179 33.158,180 468.622,181 55.845,182 4.138,183 5.043,184 151.872,185 35.093,186 711.866,187 60.282,188 784,189 96,190 0.419,191 0.561,192 0.628,193 0.65,194 0.673,195 4.371,196 0.991,197 2.3,198 2.04,199 1.61,200 26.7,201 1,202 16,204 7,205 6,211 8,212 6,215 12,216 12,217 12,218 1,219 1,222 8,223 12,224 20,225 6,226 9,227 12,228 2,230 6,232 13,235 6,236 6,239 1,242 14,246 2,247 12,248 6,249 9,250 1,253 20,254 1,255 8,256 1,257 12,258 6,261 11,262 5,263 11,268 6,269 1,270 1,271 13,272 2,273 12,274 9,276 2,278 5,279 18,280 1,281 12,282 12,283 6,284 1,285 12,286 1,288 6,289 17,291 12,292 22,293 4,296 1,297 2,298 24524,299 49.831,300 49.831,301 49.831,302 49.831,303 49.831,304 46.3,305 64.112,306 31.114,307 50.901,308 38.004,309 38.004,310 38.004,311 38.004,312 38.004,313 32.894,314 59.872,315 14.943,316 39.573,317 5.73,318 4.233,319 3.17,320 2.67,321 2.509,322 2.333,323 5.028,324 3546,325 9.798,327 3.218,328 159.394,329 0.17,330 0.33,331 0.36,332 177.5,333 1827,334 4.125,335 3.866,336 6.23,337 3.953,338 2.97,339 3.295,340 2.376,341 9.298,342 2.911,343 4.073,344 4.301}
{0 CHEMBL605688,1 6,2 2.802,3 1.964,4 1.854,5 1.038,6 0.997,7 16.486,8 1.665,9 6,10 9,11 0.895,12 1.111,13 1.193,14 0.007,15 -0.119,16 0.224,17 1.973,18 1.304,19 1.965,20 1.75,21 1.694,22 1.937,23 1.274,24 1.956,25 1.702,26 1.848,27 1.132,28 1.769,29 0.992,30 1.71,31 0.903,32 0.85,33 0.69,34 0.032,35 13,36 183.844,37 277.79,38 3.061,39 20.233,40 12.917,41 0.28,42 2.048,43 258.217,44 126.422,45 5,46 8,47 8,48 5,49 0.028,50 235.422,51 1.797,52 1.64,53 1.604,54 1.531,55 1.774,56 1.812,57 0.685,58 -0.211,59 0.129,60 0.111,61 -0.03,62 1.751,63 6,64 0.983,65 0.256,66 4,67 4,68 3,69 2,70 1.175,71 1.311,72 10,73 353.133,74 146.42,75 317.82,76 353.133,77 260.974,78 353.133,79 353.133,80 51.603,81 353.133,82 12.552,83 0.225,84 0.988,85 1.731,86 20.6,87 -2.981,88 8.885,89 175.395,90 7.363,91 0.192,92 4.663,93 4.81,94 4.161,95 3.991,96 5.866,97 4.02,98 5.202,99 5.388,100 4.523,101 4.392,102 6.429,103 4.378,104 5.543,105 5.777,106 4.613,107 4.542,108 6.751,109 4.505,110 5.604,111 5.844,112 4.607,113 4.576,114 6.783,115 4.538,116 5.609,117 5.844,118 4.617,119 4.581,120 6.908,121 4.536,122 5.616,123 5.853,124 4.584,125 4.579,126 6.811,127 4.53,128 5.625,129 5.863,130 4.6,131 4.58,132 6.853,133 4.529,134 5.627,135 5.875,136 4.564,137 4.564,138 6.961,139 4.501,140 0.42,141 1.377,142 21.574,143 6.543,144 66.061,145 10.23,146 1.061,147 1.976,148 39.614,149 12.058,150 141.508,151 18.341,152 2.042,153 2.215,154 61.408,155 14.234,156 259.251,157 23.789,158 2.016,159 2.249,160 66.09,161 15.068,162 273.042,163 24.97,164 2.216,165 2.234,166 66.321,167 15.619,168 346.082,169 25.513,170 2.124,171 2.22,172 67.115,173 15.587,174 293.17,175 25.511,176 2.121,177 2.223,178 67.811,179 16.248,180 298.656,181 26.118,182 2.19,183 2.175,184 68.281,185 15.825,186 370.404,187 26.333,188 183,189 70,190 0.589,191 0.766,192 0.857,193 0.89,194 0.899,195 3.934,196 0.923,197 -0.03,198 -0.18,199 -0.37,200 29.2,202 8,204 3,205 5,206 1,207 1,208 1,209 1,211 4,212 2,213 1,214 1,215 3,216 3,217 3,218 1,219 1,221 4,222 1,223 1,224 5,225 6,226 6,227 4,228 2,231 3,232 3,234 1,235 7,236 3,239 1,241 3,242 6,243 2,244 4,245 1,246 1,247 2,248 3,249 6,252 3,253 8,254 2,255 3,256 1,257 2,258 1,260 1,261 6,262 3,263 4,268 2,269 1,270 6,271 6,272 2,273 3,274 4,275 1,276 1,278 1,279 5,281 2,282 6,283 7,284 1,285 3,286 1,288 2,289 4,291 3,292 8,293 2,295 1,296 1,297 1,298 6782,299 32.622,300 32.622,301 32.622,302 32.622,303 32.622,304 30.433,305 39.34,306 19.62,307 33.465,308 25.596,309 25.596,310 25.596,311 25.596,312 25.596,313 22.089,314 40.462,315 9.311,316 26.977,317 4.854,318 2.601,319 1.398,320 0.781,321 0.562,322 0.5,323 4.609,324 2126,325 6.633,326 331.996,327 2.848,328 98.664,329 0.33,330 0.33,331 0.38,332 115,333 1030,334 4.643,335 3.866,336 6.947,337 4.243,338 3.316,339 4.581,340 2.376,341 11.682,342 3.07,343 4.226,344 4.456}
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{0 CHEMBL611122,1 19,2 3.549,3 2.758,4 2.758,5 1.039,6 0.942,7 35.942,8 1.855,9 11,10 21,11 0.906,12 1.118,13 1.192,14 0.008,15 -0.144,16 0.26,17 1.986,18 1.312,19 1.996,20 1.793,21 1.742,22 1.967,23 1.298,24 1.966,25 1.76,26 1.949,27 1.284,28 1.935,29 1.273,30 1.927,31 1.266,32 1.141,33 0.627,34 0.116,35 22,36 384.068,37 580.018,38 3.471,39 41.672,40 33.278,41 0.154,42 1.905,43 913.758,44 344.075,45 6,46 18,47 18,48 8,49 0.028,50 329.591,51 1.797,52 1.706,53 1.727,54 1.701,55 1.918,56 1.938,57 0.679,58 -0.201,59 0.176,60 0.144,61 -0.008,62 1.767,63 10,64 0.934,65 0.224,66 5,67 10,68 5,69 8,70 1.563,71 1.355,72 24,73 612.097,74 371.147,75 576.784,76 612.097,77 526.349,78 612.097,79 612.097,80 99.113,81 612.097,82 29.602,83 0.126,84 1.016,85 1.709,86 26.659,87 -7.637,88 58.321,89 322.969,90 7.205,91 0.108,92 5.272,93 5.435,94 4.738,95 4.575,96 6.483,97 4.6,98 5.798,99 5.998,100 5.09,101 4.974,102 7.036,103 4.948,104 6.159,105 6.407,106 5.182,107 5.153,108 7.331,109 5.107,110 6.249,111 6.497,112 5.231,113 5.227,114 7.404,115 5.182,116 6.297,117 6.535,118 5.326,119 5.282,120 7.6,121 5.238,122 6.361,123 6.601,124 5.368,125 5.35,126 7.564,127 5.3,128 6.439,129 6.68,130 5.462,131 5.422,132 7.652,133 5.378,134 6.514,135 6.756,136 5.561,137 5.485,138 7.892,139 5.441,140 0.745,141 2.511,142 41.322,143 11.344,144 121.007,145 18.985,146 1.825,147 3.502,148 73.625,149 21.574,150 248.28,151 34.057,152 3.439,153 3.988,154 114.521,155 25.259,156 460.306,157 44.027,158 3.478,159 4.201,160 126.111,161 27.955,162 508.094,163 48.05,164 4.166,165 4.429,166 131.942,167 30.337,168 696.652,169 51.161,170 4.257,171 4.744,172 140.805,173 32.754,174 616.629,175 54.724,176 4.371,177 5.114,178 152.081,179 35.411,180 631.301,181 59.237,182 5.174,183 5.44,184 164.022,185 37.294,186 902.811,187 63.611,188 792,189 123,190 0.495,191 0.635,192 0.697,193 0.718,194 0.739,195 4.523,196 0.93,197 3.33,198 3.01,199 2.48,200 27.4,202 13,204 7,205 9,206 1,207 1,208 1,209 1,211 8,212 6,213 1,214 1,215 7,216 7,217 7,218 1,219 1,221 4,222 1,223 1,224 9,225 18,226 14,227 12,231 3,232 6,234 1,235 11,236 7,241 3,242 13,243 2,244 5,245 2,246 1,247 6,248 7,249 8,252 7,253 18,254 2,255 6,256 1,257 6,258 2,260 1,261 15,262 11,263 12,268 3,269 1,270 11,271 14,272 2,273 7,274 6,276 1,278 5,279 7,281 6,282 19,283 15,284 2,285 7,286 1,288 3,289 8,291 7,292 26,293 12,295 1,296 1,297 1,298 36202,299 58.709,300 58.709,301 58.709,302 58.709,303 58.709,304 55.171,305 77.133,306 35.558,307 60.244,308 45.806,309 45.806,310 45.806,311 45.806,312 45.806,313 39.965,314 79.711,315 16.928,316 48.207,317 5.775,318 3.699,319 2.63,320 2.155,321 1.996,322 1.834,323 5.196,324 4922,325 9.849,326 687.84,327 3.905,328 200.506,329 0.17,330 0.33,331 0.36,332 209,333 2426,334 4.643,335 3.867,336 6.947,337 4.243,338 3.316,339 4.581,340 2.376,341 11.682,342 3.07,343 4.227,344 4.42}
{0 CHEMBL611123,1 21,2 3.549,3 2.758,4 2.758,5 1.036,6 0.952,7 35.195,8 1.848,9 11,10 20,11 0.901,12 1.133,13 1.194,14 0.01,15 -0.142,16 0.258,17 1.985,18 1.312,19 1.995,20 1.792,21 1.741,22 1.966,23 1.298,24 1.965,25 1.758,26 1.948,27 1.284,28 1.934,29 1.273,30 1.926,31 1.266,32 1.132,33 0.63,34 0.137,35 21,36 376.735,37 569.046,38 3.424,39 40.876,40 32.929,41 0.156,42 1.91,43 896.477,44 337.384,45 6,46 18,47 18,48 5,49 0.029,50 306.049,51 1.797,52 1.704,53 1.725,54 1.7,55 1.918,56 1.937,57 0.681,58 -0.208,59 0.173,60 0.143,61 -0.006,62 1.767,63 11,64 0.932,65 0.225,66 5,67 10,68 4,69 8,70 1.551,71 1.355,72 24,73 588.555,74 368.613,75 553.242,76 588.555,77 526.349,78 588.555,79 588.555,80 96.579,81 588.555,82 28.959,83 0.127,84 0.993,85 1.715,86 25.933,87 -7.672,88 58.853,89 318.419,90 7.248,91 0.109,92 5.257,93 5.42,94 4.728,95 4.557,96 6.475,97 4.585,98 5.781,99 5.98,100 5.081,101 4.955,102 7.028,103 4.933,104 6.141,105 6.387,106 5.176,107 5.137,108 7.326,109 5.093,110 6.233,111 6.481,112 5.222,113 5.211,114 7.39,115 5.17,116 6.283,117 6.52,118 5.328,119 5.265,120 7.612,121 5.224,122 6.346,123 6.585,124 5.362,125 5.332,126 7.551,127 5.286,128 6.419,129 6.658,130 5.464,131 5.402,132 7.653,133 5.367,134 6.498,135 6.736,136 5.564,137 5.47,138 7.908,139 5.431,140 0.759,141 2.467,142 40.428,143 11.001,144 122.759,145 18.468,146 1.832,147 3.437,148 71.991,149 21.015,150 248.114,151 33.191,152 3.479,153 3.914,154 112.29,155 24.812,156 462.244,157 43.064,158 3.442,159 4.125,160 123.979,161 27.235,162 506.662,163 47.042,164 4.252,165 4.345,166 130.032,167 29.588,168 715.385,169 50.154,170 4.346,171 4.654,172 138.707,173 31.899,174 609.25,175 53.322,176 4.312,177 5.009,178 148.794,179 34.187,180 638.879,181 57.469,182 5.369,183 5.35,184 161.271,185 36.63,186 932.076,187 62.07,188 791,189 122,190 0.499,191 0.635,192 0.693,193 0.714,194 0.735,195 4.512,196 0.924,197 3.48,198 3.16,199 2.62,200 27.3,202 12,204 7,205 9,206 1,207 1,208 1,209 1,211 8,212 6,213 1,214 1,215 7,216 7,217 7,218 1,219 1,221 4,223 1,224 9,225 18,226 12,227 12,231 3,232 6,234 1,235 12,236 8,241 3,242 12,243 2,244 4,245 1,247 6,248 8,249 6,252 7,253 18,254 2,255 5,256 1,257 6,258 2,260 1,261 16,262 12,263 11,268 2,269 1,270 10,271 14,272 2,273 7,274 5,276 1,278 7,279 7,281 6,282 20,283 15,284 2,285 7,286 1,288 2,289 5,291 7,292 25,293 11,295 1,296 1,298 34594,299 58.002,300 58.002,301 58.002,302 58.002,303 58.002,304 54.464,305 75.513,306 35.072,307 59.528,308 45.306,309 45.306,310 45.306,311 45.306,312 45.306,313 39.465,314 77.763,315 16.7,316 47.7,317 5.744,318 3.659,319 2.616,320 2.18,321 2.019,322 1.854,323 5.184,324 4734,325 9.798,326 675.822,327 3.714,328 200.308,329 0.17,330 0.33,331 0.36,332 207,333 2334,334 4.643,335 3.873,336 6.948,337 4.243,338 3.316,339 4.581,340 2.376,341 11.682,342 3.071,343 4.228,344 4.174}
{0 CHEMBL611125,1 20,2 3.549,3 2.758,4 2.758,5 1.04,6 0.952,7 36.693,8 1.911,9 11,10 21,11 0.911,12 1.116,13 1.163,14 0.007,15 -0.146,16 0.261,17 1.988,18 1.313,19 1.997,20 1.795,21 1.743,22 1.969,23 1.299,24 1.968,25 1.762,26 1.951,27 1.285,28 1.936,29 1.273,30 1.927,31 1.266,32 1.22,33 0.623,34 0.125,35 23,36 391.255,37 590.772,38 3.518,39 42.47,40 33.513,41 0.152,42 1.899,43 930.786,44 350.846,45 7,46 20,47 18,48 9,49 0.028,50 329.591,51 1.797,52 1.708,53 1.73,54 1.704,55 1.92,56 1.941,57 0.677,58 -0.195,59 0.178,60 0.145,61 -0.011,62 1.767,63 11,64 0.923,65 0.222,66 7,67 11,68 6,69 9,70 1.574,71 1.356,72 26,73 635.64,74 373.682,75 600.326,76 635.64,77 549.891,78 635.64,79 635.64,80 101.648,81 635.64,82 30.259,83 0.124,84 1.01,85 1.702,86 27.38,87 -7.316,88 53.518,89 327.723,90 7.163,91 0.106,92 5.286,93 5.45,94 4.749,95 4.593,96 6.491,97 4.616,98 5.815,99 6.016,100 5.098,101 4.992,102 7.044,103 4.963,104 6.177,105 6.426,106 5.19,107 5.171,108 7.338,109 5.121,110 6.265,111 6.515,112 5.237,113 5.242,114 7.408,115 5.195,116 6.311,117 6.55,118 5.334,119 5.297,120 7.612,121 5.25,122 6.374,123 6.615,124 5.365,125 5.366,126 7.552,127 5.313,128 6.453,129 6.694,130 5.467,131 5.439,132 7.664,133 5.391,134 6.531,135 6.776,136 5.558,137 5.503,138 7.891,139 5.451,140 0.73,141 2.554,142 42.212,143 11.687,144 119.255,145 19.5,146 1.818,147 3.568,148 75.248,149 22.134,150 248.35,151 34.92,152 3.43,153 4.065,154 116.702,155 25.955,156 459.005,157 45.163,158 3.42,159 4.276,160 128.252,161 28.399,162 503.582,163 49.006,164 4.212,165 4.505,166 134.135,167 31.055,168 699.531,169 52.165,170 4.164,171 4.828,172 142.692,173 33.504,174 596.043,175 55.736,176 4.27,177 5.206,178 154.142,179 36.263,180 637.208,181 60.627,182 5.243,183 5.547,184 167.32,185 38.519,186 897.443,187 65.364,188 793,189 124,190 0.491,191 0.63,192 0.696,193 0.722,194 0.743,195 4.533,196 0.936,197 3.17,198 2.86,199 2.35,200 27.5,202 14,204 7,205 9,206 1,207 1,208 1,209 1,211 8,212 6,213 1,214 1,215 7,216 7,217 7,218 1,219 1,221 4,222 1,223 1,224 9,225 18,226 14,227 12,231 3,232 7,234 1,235 11,236 7,241 3,242 13,243 2,244 4,245 1,246 1,247 6,248 7,249 9,252 8,253 18,254 2,255 7,256 1,257 6,258 1,260 1,261 14,262 11,263 12,268 3,269 1,270 10,271 13,272 2,273 7,274 6,276 1,278 6,279 7,281 6,282 19,283 18,284 2,285 7,286 1,288 1,289 8,291 7,292 24,293 11,295 1,296 1,297 1,298 37844,299 59.416,300 59.416,301 59.416,302 59.416,303 59.416,304 55.878,305 78.964,306 36.058,307 60.951,308 46.306,309 46.306,310 46.306,311 46.306,312 46.306,313 40.465,314 82.757,315 17.175,316 48.71,317 5.806,318 3.745,319 2.676,320 2.176,321 1.974,322 1.815,323 5.207,324 5112,325 9.899,326 699.607,327 4.114,328 200.788,329 0.17,330 0.33,331 0.36,332 211,333 2519,334 4.643,335 3.866,336 6.947,337 4.243,338 3.316,339 4.581,340 2.376,341 11.682,342 3.07,343 4.226,344 4.721}
{0 CHEMBL611127,1 27,2 3.653,3 3.362,4 3.052,5 1.028,6 0.932,7 41.94,8 1.897,9 12,10 23,11 0.871,12 1.126,13 1.179,14 0.021,15 -0.132,16 0.261,17 1.986,18 1.312,19 1.997,20 1.795,21 1.744,22 1.967,23 1.298,24 1.97,25 1.765,26 1.949,27 1.284,28 1.935,29 1.273,30 1.927,31 1.266,32 1.155,33 0.587,34 0.161,35 22,36 470.564,37 710.175,38 3.641,39 48.254,40 36.425,41 0.131,42 1.862,43 1343.03,44 457.09,45 6,46 19,47 18,48 6,49 0.03,50 364.904,51 1.797,52 1.718,53 1.744,54 1.724,55 1.934,56 1.948,57 0.675,58 -0.187,59 0.18,60 0.15,61 0.003,62 1.768,63 11,64 0.893,65 0.223,66 10,67 11,68 7,69 9,70 1.64,71 1.367,72 27,73 682.724,74 406.74,75 647.411,76 682.724,77 747.609,78 682.724,79 682.724,80 109.913,81 682.724,82 33.861,83 0.107,84 1.042,85 1.749,86 31.972,87 -9.517,88 90.568,89 370.427,90 7.414,91 0.092,92 5.41,93 5.564,94 4.897,95 4.713,96 6.654,97 4.747,98 5.935,99 6.126,100 5.259,101 5.113,102 7.23,103 5.099,104 6.304,105 6.539,106 5.375,107 5.299,108 7.522,109 5.271,110 6.411,111 6.644,112 5.444,113 5.372,114 7.706,115 5.346,116 6.447,117 6.676,118 5.505,119 5.432,120 7.78,121 5.402,122 6.517,123 6.745,124 5.583,125 5.505,126 7.825,127 5.473,128 6.606,129 6.834,130 5.667,131 5.572,132 7.901,133 5.549,134 6.67,135 6.897,136 5.769,137 5.63,138 8.152,139 5.605,140 1.002,141 2.867,142 45.682,143 13.25,144 162.325,145 21.194,146 2.364,147 4.047,148 82.226,149 24.769,150 344.93,151 38.341,152 4.231,153 4.645,154 130.718,155 29.206,156 596.162,157 49.752,158 5.19,159 4.897,160 148.471,161 32.394,162 787.706,163 54.372,164 5.268,165 5.187,166 152.429,167 35.34,168 897.844,169 58.29,170 5.617,171 5.568,172 163.115,173 38.497,174 887.948,175 62.923,176 6.101,177 5.96,178 179.667,179 40.965,180 923.657,181 67.322,182 7.243,183 6.323,184 191.253,185 43.513,186 1284.2,187 72.322,188 1216,189 146,190 0.492,191 0.642,192 0.713,193 0.741,194 0.762,195 4.683,196 0.914,197 -1.38,198 -1.46,199 -1.52,200 27.8,201 1,202 12,203 2,204 8,205 10,206 1,207 1,208 1,209 1,211 12,212 6,213 1,214 1,215 7,216 7,217 7,218 3,219 3,220 2,221 4,222 4,223 1,224 13,225 18,226 19,227 12,231 3,232 7,233 2,234 1,235 12,236 8,237 4,241 5,242 15,243 2,244 12,245 7,246 2,247 6,248 8,249 8,250 2,252 7,253 19,254 2,255 6,256 4,257 6,258 5,259 2,260 1,261 19,262 12,263 19,264 1,266 1,268 5,269 4,270 14,271 15,272 7,273 7,274 6,276 1,278 8,279 9,280 1,281 6,282 25,283 17,284 3,285 7,286 2,288 4,289 10,290 2,291 7,292 29,293 13,294 1,295 1,296 3,298 56243,299 68.468,300 68.468,301 68.468,302 68.468,303 68.468,304 64.33,305 88.973,306 40.968,307 70.077,308 53.577,309 53.577,310 53.577,311 53.577,312 53.577,313 46.675,314 90.356,315 19.371,316 56.048,317 5.931,318 3.819,319 2.644,320 2.082,321 1.87,322 1.705,323 5.353,324 6931,325 10.954,326 837.06,327 4.834,328 263.872,329 0.17,330 0.17,331 0.34,332 248,333 3421,334 4.643,335 3.975,336 6.948,337 4.243,338 3.316,339 4.581,340 2.453,341 11.682,342 3.072,343 4.23,344 4.301}