@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2473

@attribute molecule_id {CHEMBL2159509,CHEMBL2159510,CHEMBL2159511,CHEMBL2159686,CHEMBL2159687,CHEMBL2159688,CHEMBL2159689,CHEMBL2159690,CHEMBL2159691,CHEMBL392068}
@attribute GATS1s numeric
@attribute MATS1s numeric
@attribute MATS4m 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 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.011 numeric
@attribute C.024 numeric
@attribute C.025 numeric
@attribute C.026 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_DA numeric
@attribute CATS2D_03_DD numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_04_LL numeric
@attribute CATS2D_05_AA numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_DA numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_LL numeric
@attribute CATS2D_06_AA numeric
@attribute CATS2D_06_AL numeric
@attribute CATS2D_06_DA numeric
@attribute CATS2D_06_DD numeric
@attribute CATS2D_06_DL numeric
@attribute CATS2D_06_LL numeric
@attribute CATS2D_07_AA numeric
@attribute CATS2D_07_AL numeric
@attribute CATS2D_07_DA numeric
@attribute CATS2D_07_DL numeric
@attribute CATS2D_07_LL numeric
@attribute CATS2D_08_AA numeric
@attribute CATS2D_08_AL numeric
@attribute CATS2D_08_DA numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_09_AA numeric
@attribute CATS2D_09_AL numeric
@attribute CATS2D_09_DA numeric
@attribute CATS2D_09_DL numeric
@attribute CATS2D_09_LL 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 Cl.089 numeric
@attribute CMC.80 numeric
@attribute CSI numeric
@attribute DBI numeric
@attribute D.Dtr06 numeric
@attribute D.Dtr07 numeric
@attribute D.Dtr10 numeric
@attribute D.Dtr11 numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute DLS_01 numeric
@attribute DLS_02 numeric
@attribute DLS_03 numeric
@attribute DLS_04 numeric
@attribute DLS_06 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 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.dm. 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.dm. 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.dm. numeric
@attribute Eig04_EA.ed. numeric
@attribute Eig04_EA.ri. numeric
@attribute Eig05_AEA.bo. numeric
@attribute Eig05_AEA.dm. numeric
@attribute Eig05_AEA.ed. numeric
@attribute Eig05_AEA.ri. numeric
@attribute Eig05_EA numeric
@attribute Eig05_EA.bo. numeric
@attribute Eig05_EA.dm. 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.dm. numeric
@attribute Eig06_EA.ed. numeric
@attribute Eig06_EA.ri. numeric
@attribute Eig07_AEA.bo. numeric
@attribute pXC50 numeric

@data
{1 0.592,2 -0.071,3 -0.124,4 1.821,5 9.882,6 3.924,7 15.397,8 123.982,9 9.069,10 0.324,11 4.19,12 4.254,13 4.118,14 3.824,15 5.252,16 3.761,17 4.819,18 4.931,19 4.493,20 4.275,21 6.144,22 4.208,23 5.187,24 5.324,25 4.691,26 4.521,27 6.449,28 4.439,29 5.378,30 5.524,31 4.759,32 4.563,33 6.669,34 4.506,35 5.418,36 5.586,37 4.788,38 4.562,39 6.891,40 4.506,41 5.382,42 5.573,43 4.7,44 4.534,45 6.745,46 4.453,47 5.324,48 5.516,49 4.598,50 4.435,51 6.579,52 4.351,53 5.17,54 5.365,55 4.492,56 4.306,57 6.595,58 4.193,59 0.221,60 0.94,61 13.232,62 7.376,63 45.892,64 7.101,65 0.751,66 1.599,67 27.114,68 13.124,69 134.734,70 13.113,71 1.25,72 2.241,73 54.302,74 19.84,75 176.102,76 18.88,77 1.932,78 2.565,79 61.722,80 21.392,81 311.785,82 20.069,83 2.491,84 2.875,85 60.45,86 21.483,87 393.325,88 21.742,89 2.008,90 2.703,91 64.039,92 21.979,93 313.202,94 22.6,95 1.978,96 2.419,97 56.145,98 19.598,99 269.25,100 20.085,101 1.655,102 2.09,103 50.482,104 17.573,105 281.666,106 18.433,107 86,108 58,109 0.295,110 0.597,111 0.78,112 0.839,113 0.845,114 0.845,115 3.562,116 1.171,117 -5.06,118 -4.96,119 -4.64,120 39,121 2,122 2,123 1,125 3,126 2,127 1,128 6,129 1,130 5,133 3,134 2,135 5,138 10,139 17,143 5,144 1,145 8,148 12,149 6,150 6,153 8,155 11,159 7,160 2,161 9,164 10,165 4,166 2,169 6,171 12,174 2,175 2184,176 21.765,177 21.765,178 21.765,179 21.765,180 21.765,181 19.629,182 22.448,183 11.989,184 22.861,185 18.099,186 18.099,187 18.099,188 18.099,189 18.099,190 14.715,191 23.818,192 5.493,193 19.974,194 4.062,195 2.199,196 1.068,197 0.704,198 0.67,199 0.67,200 4.244,201 1,203 706,204 4.899,205 304.215,207 238.269,209 1.419,210 90.915,211 0.75,212 0.83,213 0.83,214 0.7,215 0.83,216 0.78,217 77.333,218 336,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.773,229 5.236,230 7.207,231 4.189,232 3.333,233 4.546,234 2.95,235 11.929,236 2.813,237 4.469,238 3.831,239 7.074,240 3.994,241 3.071,242 4.162,243 0.86,244 11.358,245 2.793,246 4.01,247 3.255,248 6.507,249 3.736,250 2.789,251 3.461,252 0.86,253 9.757,254 2.617,255 3.784,256 2.958,257 5.899,258 3.364,259 2.443,260 3.083,262 7.725,263 2.229,264 3.554,265 2.882,266 5.45,267 3.167,268 2.262,269 2.818,271 6.401,272 2.002,273 3.261,274 7.603}
{0 CHEMBL2159510,1 0.59,2 -0.067,3 -0.143,4 1.849,5 9.788,6 3.546,7 12.577,8 119.564,9 9.304,10 0.333,11 4.146,12 4.205,13 4.099,14 3.785,15 5.218,16 3.724,17 4.772,18 4.876,19 4.451,20 4.226,21 6.127,22 4.165,23 5.136,24 5.275,25 4.649,26 4.461,27 6.401,28 4.387,29 5.289,30 5.42,31 4.741,32 4.514,33 6.592,34 4.465,35 5.38,36 5.541,37 4.777,38 4.529,39 6.878,40 4.48,41 5.343,42 5.528,43 4.677,44 4.499,45 6.727,46 4.422,47 5.277,48 5.468,49 4.563,50 4.384,51 6.55,52 4.298,53 5.102,54 5.3,55 4.415,56 4.202,57 6.562,58 4.095,59 0.233,60 0.9,61 11.936,62 7.002,63 49.551,64 6.532,65 0.778,66 1.527,67 25.503,68 12.465,69 136.051,70 12.1,71 1.338,72 2.116,73 49.392,74 18.383,75 195.258,76 17.286,77 1.791,78 2.425,79 54.419,80 19.888,81 286.734,82 17.949,83 2.53,84 2.796,85 56.952,86 20.703,87 400.216,88 20.336,89 2.071,90 2.625,91 60.859,92 21.226,93 320.804,94 21.253,95 1.97,96 2.333,97 52.992,98 18.921,99 274.846,100 19.154,101 1.73,102 1.943,103 49.618,104 16.492,105 288.554,106 16.906,107 69,108 56,109 0.303,110 0.604,111 0.786,112 0.861,113 0.867,114 0.867,115 3.533,116 1.179,117 -4.85,118 -4.76,119 -4.47,120 39.3,121 1,122 2,123 1,125 4,126 1,127 1,128 6,129 1,130 5,133 3,134 2,135 5,138 9,139 15,143 5,144 1,145 8,148 11,149 6,150 6,153 8,155 10,159 6,160 2,161 9,164 10,165 4,166 1,169 4,171 10,174 2,175 2023,176 21.404,177 21.404,178 21.404,179 21.404,180 21.404,181 19.245,182 21.866,183 11.805,184 22.581,185 17.554,186 17.554,187 17.554,188 17.554,189 17.554,190 14.131,191 23.14,192 5.365,193 19.406,194 3.958,195 2.116,196 1.005,197 0.549,198 0.513,199 0.513,200 4.217,201 1,203 681,204 4.69,205 291.926,207 228.154,209 1.37,210 89.058,211 0.75,212 0.83,213 0.83,214 0.7,215 0.83,216 0.78,217 75.333,218 323,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.675,229 5.12,230 7.074,231 4.036,232 3.18,233 4.47,234 2.95,235 11.359,236 2.793,237 4.469,238 3.831,239 6.692,240 3.992,241 3.07,242 4.162,243 0.86,244 10.77,245 2.696,246 4.01,247 3.255,248 6.506,249 3.732,250 2.786,251 3.461,252 0.86,253 9.752,254 2.597,255 3.784,256 2.946,257 5.898,258 3.362,259 2.442,260 3.083,262 7.721,263 2.225,264 3.554,265 2.879,266 5.45,267 3.166,268 2.261,269 2.818,271 6.401,272 2.002,273 3.26,274 8.412}
{0 CHEMBL2159511,1 0.596,2 -0.07,3 -0.107,4 1.879,5 9.063,6 3.198,7 10.225,8 114.816,9 9.566,10 0.343,11 4.099,12 4.152,13 4.08,14 3.744,15 5.187,16 3.687,17 4.723,18 4.819,19 4.416,20 4.18,21 6.122,22 4.129,23 5.085,24 5.215,25 4.609,26 4.415,27 6.363,28 4.347,29 5.234,30 5.367,31 4.724,32 4.478,33 6.523,34 4.429,35 5.341,36 5.494,37 4.765,38 4.495,39 6.867,40 4.453,41 5.302,42 5.48,43 4.654,44 4.463,45 6.711,46 4.389,47 5.228,48 5.418,49 4.526,50 4.33,51 6.525,52 4.243,53 5.028,54 5.231,55 4.332,56 4.085,57 6.538,58 3.985,59 0.245,60 0.86,61 10.607,62 6.625,63 52.177,64 5.956,65 0.808,66 1.456,67 24.159,68 11.812,69 137.294,70 11.075,71 1.398,72 2.013,73 42.268,74 16.9,75 208.944,76 15.491,77 1.722,78 2.342,79 51.279,80 19.206,81 272.513,82 17.254,83 2.569,84 2.717,85 53.214,86 19.911,87 408.479,88 18.877,89 2.136,90 2.547,91 57.427,92 20.461,93 329.73,94 19.85,95 1.964,96 2.247,97 49.722,98 18.245,99 280.87,100 18.24,101 1.804,102 1.797,103 49.172,104 15.469,105 292.53,106 15.446,107 68,108 55,109 0.311,110 0.618,111 0.791,112 0.858,113 0.864,114 0.864,115 3.504,116 1.183,117 -4.64,118 -4.56,119 -4.29,120 39.6,122 2,123 1,124 1,125 3,126 1,127 1,128 6,129 1,130 5,133 3,134 2,135 5,138 9,139 13,143 5,144 1,145 8,148 10,149 6,150 6,153 8,155 9,159 5,160 2,161 9,164 10,165 4,169 2,171 8,174 2,175 1852,176 20.481,177 20.481,178 20.481,179 20.481,180 20.481,181 18.284,182 21.284,183 11.362,184 21.475,185 17.182,186 17.182,187 17.182,188 17.182,189 17.182,190 13.778,191 22.801,192 5.271,193 18.945,194 3.849,195 1.993,196 0.948,197 0.543,198 0.505,199 0.505,200 4.187,201 1,203 611,204 4.583,205 279.637,207 218.039,209 1.27,210 86.991,211 0.75,212 0.83,213 0.83,214 0.7,215 0.83,216 0.78,217 73.333,218 290,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.623,229 5.046,230 7.074,231 3.997,232 3.108,233 4.424,234 2.95,235 11.359,236 2.793,237 4.469,238 3.831,239 6.512,240 3.961,241 3.068,242 4.162,243 0.86,244 9.991,245 2.665,246 4.01,247 3.255,248 6.393,249 3.728,250 2.783,251 3.461,252 0.86,253 9.727,254 2.57,255 3.784,256 2.943,257 5.895,258 3.361,259 2.441,260 3.083,262 7.717,263 2.224,264 3.554,265 2.879,266 5.45,267 3.166,268 2.261,269 2.818,271 6.4,272 2.002,273 3.26,274 8.642}
{0 CHEMBL2159686,1 0.596,2 -0.07,3 -0.107,4 1.879,5 9.063,6 3.198,7 10.225,8 114.816,9 9.566,10 0.343,11 4.099,12 4.152,13 4.08,14 3.744,15 5.187,16 3.687,17 4.723,18 4.819,19 4.416,20 4.18,21 6.122,22 4.129,23 5.085,24 5.215,25 4.609,26 4.415,27 6.363,28 4.347,29 5.234,30 5.367,31 4.724,32 4.478,33 6.523,34 4.429,35 5.341,36 5.494,37 4.765,38 4.495,39 6.867,40 4.453,41 5.302,42 5.48,43 4.654,44 4.463,45 6.711,46 4.389,47 5.228,48 5.418,49 4.526,50 4.33,51 6.525,52 4.243,53 5.028,54 5.231,55 4.332,56 4.085,57 6.538,58 3.985,59 0.245,60 0.86,61 10.607,62 6.625,63 52.177,64 5.956,65 0.808,66 1.456,67 24.159,68 11.812,69 137.294,70 11.075,71 1.398,72 2.013,73 42.268,74 16.9,75 208.944,76 15.491,77 1.722,78 2.342,79 51.279,80 19.206,81 272.513,82 17.254,83 2.569,84 2.717,85 53.214,86 19.911,87 408.479,88 18.877,89 2.136,90 2.547,91 57.427,92 20.461,93 329.73,94 19.85,95 1.964,96 2.247,97 49.722,98 18.245,99 280.87,100 18.24,101 1.804,102 1.797,103 49.172,104 15.469,105 292.53,106 15.446,107 68,108 55,109 0.311,110 0.618,111 0.791,112 0.858,113 0.864,114 0.864,115 3.504,116 1.183,117 -4.64,118 -4.56,119 -4.29,120 39.6,122 2,123 1,124 1,125 3,126 1,127 1,128 6,129 1,130 5,133 3,134 2,135 5,138 9,139 13,143 5,144 1,145 8,148 10,149 6,150 6,153 8,155 9,159 5,160 2,161 9,164 10,165 4,169 2,171 8,174 2,175 1852,176 20.481,177 20.481,178 20.481,179 20.481,180 20.481,181 18.284,182 21.284,183 11.362,184 21.475,185 17.182,186 17.182,187 17.182,188 17.182,189 17.182,190 13.778,191 22.801,192 5.271,193 18.945,194 3.849,195 1.993,196 0.948,197 0.543,198 0.505,199 0.505,200 4.187,201 1,203 611,204 4.583,205 279.637,207 218.039,209 1.27,210 86.991,211 0.75,212 0.83,213 0.83,214 0.7,215 0.83,216 0.78,217 73.333,218 290,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.623,229 5.046,230 7.074,231 3.997,232 3.108,233 4.424,234 2.95,235 11.359,236 2.793,237 4.469,238 3.831,239 6.512,240 3.961,241 3.068,242 4.162,243 0.86,244 9.991,245 2.665,246 4.01,247 3.255,248 6.393,249 3.728,250 2.783,251 3.461,252 0.86,253 9.727,254 2.57,255 3.784,256 2.943,257 5.895,258 3.361,259 2.441,260 3.083,262 7.717,263 2.224,264 3.554,265 2.879,266 5.45,267 3.166,268 2.261,269 2.818,271 6.4,272 2.002,273 3.26,274 6.424}
{0 CHEMBL2159687,1 0.628,2 -0.07,3 -0.126,4 1.819,5 8.414,6 3.06,7 9.365,8 103.042,9 9.269,10 0.375,11 4.008,12 4.07,13 3.868,14 3.61,15 5.147,16 3.582,17 4.609,18 4.71,19 4.284,20 4.066,21 5.908,22 4.028,23 4.971,24 5.106,25 4.54,26 4.327,27 6.21,28 4.267,29 5.15,30 5.274,31 4.653,32 4.396,33 6.477,34 4.362,35 5.261,36 5.414,37 4.647,38 4.391,39 6.79,40 4.368,41 5.209,42 5.397,43 4.441,44 4.288,45 6.665,46 4.243,47 5.043,48 5.261,49 4.113,50 4.059,51 6.396,52 3.988,53 4.705,54 4.933,55 3.832,56 3.707,57 6.043,58 3.609,59 0.238,60 0.768,61 8.754,62 5.557,63 42.069,64 5.231,65 0.677,66 1.306,67 17.061,68 9.73,69 99.605,70 9.411,71 1.119,72 1.848,73 37.367,74 15.097,75 144.546,76 14.464,77 1.602,78 2.174,79 46.196,80 17.235,81 229.954,82 15.516,83 2.294,84 2.518,85 48.406,86 17.655,87 364.408,88 16.842,89 2.057,90 2.257,91 46.787,92 16.742,93 298.39,94 17.548,95 1.67,96 1.848,97 39.854,98 14.034,99 221.058,100 15.613,101 1.222,102 1.306,103 33.358,104 10.358,105 156.053,106 11.303,107 39,108 49,109 0.309,110 0.642,111 0.776,112 0.871,113 0.879,114 0.879,115 3.411,116 1.034,117 -4.53,118 -4.46,119 -4.2,120 41.7,122 2,123 1,125 3,126 1,127 1,128 6,129 1,130 5,133 3,134 1,135 5,137 1,138 9,139 11,143 5,144 1,145 8,146 1,147 1,148 10,149 4,150 4,153 8,155 9,156 1,158 2,159 5,161 5,162 2,164 10,168 3,169 2,171 2,173 3,174 2,175 1372,176 19.249,177 19.249,178 19.249,179 19.249,180 19.249,181 17.429,182 19.792,183 10.94,184 20.034,185 15.67,186 15.67,187 15.67,188 15.67,189 15.67,190 12.908,191 21.529,192 4.965,193 17.089,194 3.766,195 1.808,196 1.021,197 0.458,198 0.417,199 0.417,200 4.098,201 1,202 1,203 521,204 3.873,205 244.898,207 189.584,209 1.118,210 73.643,211 1,212 1,213 1,214 0.8,215 1,216 0.9,217 66.333,218 244,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.469,229 3.831,230 7.074,231 3.994,232 3.071,233 4.162,234 0.86,235 11.359,236 2.793,237 4.012,238 3.255,239 6.508,240 3.743,241 2.795,242 3.461,243 0.86,244 9.759,245 2.628,246 3.786,247 2.946,248 5.9,249 3.37,250 2.448,251 3.084,253 7.726,254 2.236,255 3.556,256 2.879,257 5.45,258 3.168,259 2.263,260 2.819,262 6.401,263 2.002,264 3.268,265 2.746,266 5.088,267 2.953,268 2.039,269 2.412,271 5.989,272 1.833,273 3.033,274 7.722}
{0 CHEMBL2159688,1 0.628,2 -0.07,3 -0.126,4 1.819,5 8.414,6 3.06,7 9.365,8 103.042,9 9.269,10 0.375,11 4.008,12 4.07,13 3.868,14 3.61,15 5.147,16 3.582,17 4.609,18 4.71,19 4.284,20 4.066,21 5.908,22 4.028,23 4.971,24 5.106,25 4.54,26 4.327,27 6.21,28 4.267,29 5.15,30 5.274,31 4.653,32 4.396,33 6.477,34 4.362,35 5.261,36 5.414,37 4.647,38 4.391,39 6.79,40 4.368,41 5.209,42 5.397,43 4.441,44 4.288,45 6.665,46 4.243,47 5.043,48 5.261,49 4.113,50 4.059,51 6.396,52 3.988,53 4.705,54 4.933,55 3.832,56 3.707,57 6.043,58 3.609,59 0.238,60 0.768,61 8.754,62 5.557,63 42.069,64 5.231,65 0.677,66 1.306,67 17.061,68 9.73,69 99.605,70 9.411,71 1.119,72 1.848,73 37.367,74 15.097,75 144.546,76 14.464,77 1.602,78 2.174,79 46.196,80 17.235,81 229.954,82 15.516,83 2.294,84 2.518,85 48.406,86 17.655,87 364.408,88 16.842,89 2.057,90 2.257,91 46.787,92 16.742,93 298.39,94 17.548,95 1.67,96 1.848,97 39.854,98 14.034,99 221.058,100 15.613,101 1.222,102 1.306,103 33.358,104 10.358,105 156.053,106 11.303,107 39,108 49,109 0.309,110 0.642,111 0.776,112 0.871,113 0.879,114 0.879,115 3.411,116 1.034,117 -4.53,118 -4.46,119 -4.2,120 41.7,122 2,123 1,125 3,126 1,127 1,128 6,129 1,130 5,133 3,134 1,135 5,137 1,138 9,139 11,143 5,144 1,145 8,146 1,147 1,148 10,149 4,150 4,153 8,155 9,156 1,158 2,159 5,161 5,162 2,164 10,168 3,169 2,171 2,173 3,174 2,175 1372,176 19.249,177 19.249,178 19.249,179 19.249,180 19.249,181 17.429,182 19.792,183 10.94,184 20.034,185 15.67,186 15.67,187 15.67,188 15.67,189 15.67,190 12.908,191 21.529,192 4.965,193 17.089,194 3.766,195 1.808,196 1.021,197 0.458,198 0.417,199 0.417,200 4.098,201 1,202 1,203 521,204 3.873,205 244.898,207 189.584,209 1.118,210 73.643,211 1,212 1,213 1,214 0.8,215 1,216 0.9,217 66.333,218 244,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.469,229 3.831,230 7.074,231 3.994,232 3.071,233 4.162,234 0.86,235 11.359,236 2.793,237 4.012,238 3.255,239 6.508,240 3.743,241 2.795,242 3.461,243 0.86,244 9.759,245 2.628,246 3.786,247 2.946,248 5.9,249 3.37,250 2.448,251 3.084,253 7.726,254 2.236,255 3.556,256 2.879,257 5.45,258 3.168,259 2.263,260 2.819,262 6.401,263 2.002,264 3.268,265 2.746,266 5.088,267 2.953,268 2.039,269 2.412,271 5.989,272 1.833,273 3.033,274 6.495}
{0 CHEMBL2159689,1 0.576,2 -0.053,3 -0.18,4 1.895,5 10.485,6 3.435,7 11.801,8 115.767,9 9.127,10 0.333,11 4.138,12 4.209,13 3.972,14 3.697,15 5.285,16 3.682,17 4.737,18 4.851,19 4.38,20 4.137,21 6.061,22 4.108,23 5.059,24 5.194,25 4.609,26 4.391,27 6.302,28 4.34,29 5.243,30 5.366,31 4.706,32 4.461,33 6.561,34 4.433,35 5.34,36 5.495,37 4.709,38 4.47,39 6.831,40 4.446,41 5.323,42 5.515,43 4.557,44 4.399,45 6.727,46 4.357,47 5.191,48 5.4,49 4.351,50 4.243,51 6.449,52 4.191,53 4.998,54 5.2,55 4.267,56 4.034,57 6.29,58 3.981,59 0.27,60 0.886,61 10.016,62 6.117,63 38.529,64 5.907,65 0.913,66 1.455,67 20.92,68 10.593,69 104.961,70 10.587,71 1.256,72 1.981,73 40.263,74 16.098,75 146.22,76 15.566,77 1.874,78 2.316,79 50.202,80 18.057,81 250.141,82 16.199,83 2.427,84 2.668,85 51.862,86 18.655,87 369.986,88 18.358,89 2.338,90 2.44,91 52.694,92 18.183,93 301.239,94 19.821,95 1.856,96 2.095,97 43.484,98 15.573,99 207.583,100 17.554,101 1.662,102 1.673,103 41.883,104 12.605,105 183.424,106 13.542,107 55,108 54,109 0.312,110 0.64,111 0.792,112 0.873,113 0.879,114 0.879,115 3.533,116 1.013,117 -4.17,118 -4.11,119 -3.89,120 40,122 2,123 1,124 1,125 3,126 1,127 1,128 6,129 1,130 5,132 1,133 3,134 2,135 6,136 2,138 9,139 11,143 5,144 2,145 10,147 1,148 10,149 4,150 4,153 8,154 2,155 12,156 1,158 1,159 5,160 2,161 5,164 10,165 1,166 5,167 1,168 2,169 2,170 2,171 5,172 2,174 2,175 2092,176 21.818,177 21.818,178 21.818,179 21.818,180 21.818,181 19.843,182 24.388,183 12.4,184 22.775,185 17.598,186 17.598,187 17.598,188 17.598,189 17.598,190 14.512,191 25.287,192 5.674,193 19.201,194 3.886,195 1.898,196 0.978,197 0.486,198 0.45,199 0.45,200 4.221,201 1,203 732,204 4.472,205 293.976,207 229.97,209 1.53,210 80.617,211 0.75,212 0.83,213 0.83,214 0.7,215 0.83,216 0.78,217 75.833,218 346,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.469,229 3.831,230 7.074,231 3.994,232 3.071,233 4.162,234 2.186,235 11.359,236 2.793,237 4.012,238 3.632,239 6.508,240 3.744,241 2.797,242 3.461,243 0.86,244 9.76,245 2.629,246 3.787,247 3.255,248 5.9,249 3.378,250 2.455,251 3.085,252 0.86,253 7.731,254 2.246,255 3.64,256 2.945,257 5.45,258 3.269,259 2.336,260 2.83,261 0.366,262 6.403,263 2.152,264 3.553,265 2.879,266 5.09,267 3.166,268 2.259,269 2.799,271 6.007,272 2.002,273 3.265,274 8.097}
{0 CHEMBL2159690,1 0.574,2 -0.052,3 -0.142,4 1.865,5 11.324,6 3.784,7 14.319,8 120.515,9 8.897,10 0.324,11 4.183,12 4.258,13 3.994,14 3.74,15 5.309,16 3.719,17 4.786,18 4.906,19 4.398,20 4.175,21 6.085,22 4.14,23 5.113,24 5.263,25 4.623,26 4.421,27 6.321,28 4.365,29 5.272,30 5.401,31 4.73,32 4.485,33 6.585,34 4.457,35 5.375,36 5.53,37 4.723,38 4.489,39 6.864,40 4.468,41 5.337,42 5.527,43 4.57,44 4.426,45 6.735,46 4.382,47 5.237,48 5.451,49 4.369,50 4.286,51 6.466,52 4.226,53 5.053,54 5.262,55 4.301,56 4.088,57 6.314,58 4.03,59 0.251,60 0.925,61 11.192,62 6.475,63 36.163,64 6.469,65 0.882,66 1.52,67 23.029,68 11.221,69 102.008,70 11.627,71 1.252,72 2.062,73 44.147,74 16.691,75 143.595,76 16.758,77 1.79,78 2.371,79 52.65,80 18.579,81 232.947,82 17.325,83 2.496,84 2.708,85 55.157,86 18.988,87 376.816,88 18.665,89 2.24,90 2.483,91 53.148,92 18.396,93 288.645,94 20.216,95 1.801,96 2.172,97 46.382,98 16.305,99 201.288,100 18.828,101 1.619,102 1.749,103 44.818,104 13.337,105 179.716,106 14.851,107 56,108 55,109 0.304,110 0.632,111 0.799,112 0.875,113 0.88,114 0.88,115 3.562,116 1.031,117 -4.37,118 -4.31,119 -4.06,120 39.7,121 1,122 2,123 1,125 4,126 1,127 1,128 6,129 1,130 5,132 1,133 3,134 2,135 6,136 2,137 1,138 9,139 11,143 5,144 2,145 12,147 1,148 10,149 4,150 4,153 8,154 2,155 12,156 1,158 1,159 6,160 2,161 5,164 10,165 1,166 6,167 1,168 2,169 3,170 2,171 5,172 2,174 2,175 2300,176 22.525,177 22.525,178 22.525,179 22.525,180 22.525,181 20.55,182 25.969,183 12.999,184 23.5,185 18.136,186 18.136,187 18.136,188 18.136,189 18.136,190 15.072,191 27.787,192 5.957,193 19.773,194 3.993,195 1.987,196 0.962,197 0.496,198 0.461,199 0.461,200 4.25,201 1,203 815,204 4.583,205 307.463,207 241.141,209 1.578,210 81.671,211 0.75,212 0.83,213 0.83,214 0.9,215 0.83,216 0.81,217 77.833,218 385,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.469,229 3.831,230 7.074,231 3.994,232 3.071,233 4.162,234 2.186,235 11.359,236 2.793,237 4.012,238 3.637,239 6.508,240 3.744,241 2.797,242 3.461,243 0.86,244 9.76,245 2.629,246 3.787,247 3.255,248 5.9,249 3.38,250 2.456,251 3.085,252 0.86,253 7.731,254 2.249,255 3.655,256 2.945,257 5.45,258 3.294,259 2.36,260 2.837,261 0.366,262 6.403,263 2.177,264 3.553,265 2.879,266 5.09,267 3.166,268 2.26,269 2.807,271 6.079,272 2.002,273 3.266,274 7.47}
{0 CHEMBL2159691,1 0.545,2 -0.022,3 -0.155,4 1.891,5 8.867,6 3.837,7 14.724,8 106.402,9 9.457,10 0.364,11 4,12 4.063,13 3.883,14 3.637,15 5.169,16 3.606,17 4.602,18 4.704,19 4.293,20 4.086,21 5.895,22 4.045,23 4.968,24 5.103,25 4.549,26 4.345,27 6.222,28 4.283,29 5.147,30 5.272,31 4.657,32 4.414,33 6.471,34 4.379,35 5.258,36 5.412,37 4.662,38 4.419,39 6.802,40 4.392,41 5.199,42 5.39,43 4.455,44 4.34,45 6.646,46 4.285,47 5.039,48 5.257,49 4.191,50 4.124,51 6.37,52 4.057,53 4.704,54 4.93,55 3.924,56 3.789,57 6.155,58 3.707,59 0.193,60 0.775,61 7.835,62 5.289,63 39.448,64 5.012,65 0.593,66 1.315,67 15.677,68 9.434,69 95.817,70 9.198,71 1.027,72 1.88,73 35.721,74 14.815,75 149.681,76 14.054,77 1.457,78 2.211,79 44.393,80 17.114,81 236.508,82 14.889,83 2.209,84 2.576,85 46.693,86 17.693,87 371.135,88 16.635,89 1.813,90 2.353,91 43.973,92 16.897,93 287.488,94 17.779,95 1.419,96 1.973,97 36.785,98 13.72,99 204.76,100 15.212,101 1.066,102 1.427,103 31.681,104 10.193,105 175.5,106 11.133,107 40,108 50,109 0.319,110 0.646,111 0.789,112 0.864,113 0.871,114 0.871,115 3.443,116 1.026,117 -4.67,118 -4.59,119 -4.32,120 43.8,122 3,123 1,125 2,126 1,127 1,128 6,129 1,130 5,131 1,133 4,134 1,135 6,138 9,139 13,143 6,144 1,145 8,148 10,149 5,150 6,153 10,155 11,159 5,160 1,161 7,164 13,165 2,169 5,171 5,174 2,175 1540,176 19.956,177 19.956,178 19.956,179 19.956,180 19.956,181 17.929,182 20.885,183 11.465,184 20.721,185 16.17,186 16.17,187 16.17,188 16.17,189 16.17,190 13.054,191 22.119,192 5.261,193 17.559,194 3.694,195 1.751,196 0.906,197 0.458,198 0.417,199 0.417,200 4.131,201 1,202 1,203 565,204 4,205 256.477,207 199.069,209 1.151,210 73.501,211 1,212 0.83,213 1,214 0.8,215 1,216 0.88,217 67.833,218 266,219 5.245,220 5.587,221 8.852,222 4.914,223 4.006,224 4.938,225 3.272,226 18.412,227 3.641,228 4.469,229 4.037,230 7.074,231 3.994,232 3.071,233 4.162,234 2.308,235 11.359,236 2.793,237 4.012,238 3.831,239 6.508,240 3.744,241 2.796,242 3.462,243 0.86,244 9.76,245 2.631,246 3.788,247 3.255,248 5.9,249 3.372,250 2.449,251 3.085,252 0.86,253 7.73,254 2.241,255 3.568,256 2.943,257 5.45,258 3.169,259 2.264,260 2.82,262 6.402,263 2.003,264 3.485,265 2.879,266 5.088,267 2.962,268 2.044,269 2.429,271 5.992,272 1.847,273 3.248,274 7.545}
{0 CHEMBL392068,1 0.596,2 -0.069,3 -0.08,4 1.703,5 12.114,6 2.945,7 8.675,8 124.292,9 8.268,10 0.474,11 4.168,12 4.272,13 3.799,14 3.716,15 5.415,16 3.721,17 4.686,18 4.828,19 4.202,20 4.11,21 5.965,22 4.106,23 5.025,24 5.19,25 4.405,26 4.317,27 6.39,28 4.309,29 5.133,30 5.302,31 4.434,32 4.347,33 6.526,34 4.34,35 5.203,36 5.39,37 4.423,38 4.356,39 6.688,40 4.33,41 5.167,42 5.378,43 4.263,44 4.256,45 6.617,46 4.199,47 5.044,48 5.27,49 3.993,50 4.128,51 6.231,52 4.051,53 4.932,54 5.161,55 3.983,56 4.006,57 6.226,58 3.946,59 0.17,60 0.955,61 9.563,62 5.294,63 25.318,64 5.922,65 0.437,66 1.541,67 18.486,68 8.707,69 48.733,70 10.276,71 0.924,72 2.04,73 29.521,74 12.013,75 137.548,76 13.816,77 1.056,78 2.213,79 34.136,80 12.866,81 180.249,82 14.789,83 1.42,84 2.178,85 38.671,86 13.911,87 238.026,88 16.718,89 1.454,90 2,91 39.73,92 13.704,93 225.696,94 17.322,95 0.958,96 1.722,97 35.879,98 12.3,99 159.424,100 15.482,101 0.86,102 1.629,103 32.09,104 11.231,105 139.629,106 14.35,107 65,108 55,109 0.275,110 0.595,111 0.751,112 0.864,113 0.892,114 0.898,115 3.589,116 0.859,117 -3.89,118 -3.84,119 -3.65,120 44.8,121 1,124 1,126 3,128 11,129 4,130 3,131 3,133 13,134 1,135 2,136 2,137 3,138 16,139 7,140 4,141 2,142 6,143 12,145 11,147 5,148 8,149 3,150 8,151 1,152 6,153 9,155 9,156 3,157 1,158 6,159 8,161 6,163 5,164 4,165 2,166 4,168 4,169 5,171 6,172 2,173 5,174 6,175 2128,176 22.982,177 22.982,178 22.982,179 22.982,180 22.982,181 20.449,182 24.821,183 13.232,184 23.275,185 18.67,186 18.67,187 18.67,188 18.67,189 18.67,190 14.666,191 29.441,192 6.235,193 19.142,194 4.155,195 2.175,196 1.212,197 0.509,198 0.336,199 0.302,200 4.276,202 1,203 911,204 4.359,205 283.249,206 92.923,208 298.606,209 1.718,210 65.959,211 1,212 0.83,213 1,214 0.8,215 1,216 0.88,217 78.5,218 424,219 4.596,220 3.963,221 6.997,222 4.303,223 3.32,224 4.214,225 2.193,226 11.88,227 3.263,228 4.282,229 3.851,230 6.373,231 3.982,232 3.003,233 3.867,234 2.111,235 9.6,236 2.93,237 4.039,238 3.652,239 6.304,240 3.769,241 2.786,242 3.514,243 1.943,244 9.408,245 2.737,246 3.948,247 3.127,248 6.19,249 3.613,250 2.641,251 3.227,252 0.886,253 8.851,254 2.564,255 3.876,256 3.069,257 5.865,258 3.581,259 2.594,260 3.128,261 0.823,262 7.957,263 2.555,264 3.719,265 2.925,266 5.429,267 3.401,268 2.428,269 2.931,270 0.404,271 6.983,272 2.339,273 3.232,274 9.907}