@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1991

@attribute molecule_id {CHEMBL10,CHEMBL101253,CHEMBL103667,CHEMBL105442,CHEMBL1082440,CHEMBL1082511,CHEMBL1082512,CHEMBL1082834,CHEMBL1083175,CHEMBL1083176,CHEMBL1083482,CHEMBL1083483,CHEMBL1084088,CHEMBL1084089,CHEMBL1084174,CHEMBL1084345,CHEMBL1084346,CHEMBL1084361,CHEMBL1084628,CHEMBL1084863,CHEMBL1084970,CHEMBL1085121,CHEMBL1085122,CHEMBL1085308,CHEMBL1085309,CHEMBL1085310,CHEMBL1085654,CHEMBL1085710,CHEMBL1085880,CHEMBL1085881,CHEMBL1086087,CHEMBL1086357,CHEMBL1087397,CHEMBL1087421,CHEMBL1087650,CHEMBL1088633,CHEMBL1088704,CHEMBL1089082,CHEMBL1090143,CHEMBL1094408,CHEMBL115220,CHEMBL116070,CHEMBL1164106,CHEMBL1164517,CHEMBL1164524,CHEMBL1173655,CHEMBL119385,CHEMBL1204404,CHEMBL1221423,CHEMBL1221431,CHEMBL1222474,CHEMBL1222475,CHEMBL1222476,CHEMBL1222477,CHEMBL1222563,CHEMBL1222564,CHEMBL1222565,CHEMBL1222635,CHEMBL1222636,CHEMBL1222637,CHEMBL1222638,CHEMBL1222705,CHEMBL1222706,CHEMBL1222707,CHEMBL1222708,CHEMBL1222786,CHEMBL1222787,CHEMBL1222788,CHEMBL1222789,CHEMBL1222851,CHEMBL1222852,CHEMBL1222853,CHEMBL1222854,CHEMBL1222925,CHEMBL1222926,CHEMBL1222927,CHEMBL1222928,CHEMBL1222929,CHEMBL1222990,CHEMBL1222991,CHEMBL1222992,CHEMBL1222993,CHEMBL1223060,CHEMBL1223061,CHEMBL1223062,CHEMBL1223063,CHEMBL1223136,CHEMBL1223137,CHEMBL1223138,CHEMBL1223139,CHEMBL1223203,CHEMBL1223204,CHEMBL1223205,CHEMBL1223206,CHEMBL1223207,CHEMBL1223286,CHEMBL1223287,CHEMBL1223288,CHEMBL1223289,CHEMBL1223355,CHEMBL1223564,CHEMBL1230020,CHEMBL1230122,CHEMBL1230607,CHEMBL1236107,CHEMBL1236126,CHEMBL1240703,CHEMBL1241473,CHEMBL1241674,CHEMBL124660,CHEMBL1258913,CHEMBL1270230,CHEMBL1270399,CHEMBL1270795,CHEMBL1287853,CHEMBL1288582,CHEMBL1289926,CHEMBL129857,CHEMBL129981,CHEMBL130511,CHEMBL130631,CHEMBL130866,CHEMBL131693,CHEMBL132416,CHEMBL132942,CHEMBL133471,CHEMBL133548,CHEMBL1336,CHEMBL133823,CHEMBL133928,CHEMBL133941,CHEMBL134010,CHEMBL1381197,CHEMBL1421,CHEMBL142425,CHEMBL1427791,CHEMBL1583874,CHEMBL1614701,CHEMBL1614705,CHEMBL1614725,CHEMBL162,CHEMBL1642545,CHEMBL1642546,CHEMBL1642547,CHEMBL1642548,CHEMBL1642549,CHEMBL1642550,CHEMBL1642551,CHEMBL1642552,CHEMBL1642553,CHEMBL1642554,CHEMBL1642555,CHEMBL1642556,CHEMBL1642557,CHEMBL1642558,CHEMBL1642559,CHEMBL1642560,CHEMBL1642561,CHEMBL1642562,CHEMBL1642563,CHEMBL1642564,CHEMBL1642565,CHEMBL1650533,CHEMBL1650545,CHEMBL1650551,CHEMBL1669326,CHEMBL1669327,CHEMBL1669328,CHEMBL1669329,CHEMBL1669330,CHEMBL1669331,CHEMBL1669332,CHEMBL1669333,CHEMBL1669334,CHEMBL1669335,CHEMBL1669336,CHEMBL1669337,CHEMBL1669338,CHEMBL1669339,CHEMBL1669340,CHEMBL1669341,CHEMBL1669342,CHEMBL1669551,CHEMBL1669552,CHEMBL1669553,CHEMBL1669554,CHEMBL1669555,CHEMBL1669556,CHEMBL1669557,CHEMBL1669558,CHEMBL1669559,CHEMBL1669560,CHEMBL1669561,CHEMBL1669562,CHEMBL1669563,CHEMBL1669564,CHEMBL1669565,CHEMBL1669566,CHEMBL1669567,CHEMBL1669568,CHEMBL1669569,CHEMBL1669570,CHEMBL1669571,CHEMBL1669572,CHEMBL1669573,CHEMBL1669593,CHEMBL1669594,CHEMBL1669595,CHEMBL1669596,CHEMBL1669597,CHEMBL1669598,CHEMBL1669599,CHEMBL1669600,CHEMBL1669601,CHEMBL1669602,CHEMBL1669603,CHEMBL1669604,CHEMBL1669605,CHEMBL1669606,CHEMBL1669607,CHEMBL1669608,CHEMBL1681965,CHEMBL1681966,CHEMBL1681967,CHEMBL1681968,CHEMBL1681969,CHEMBL1681970,CHEMBL1681971,CHEMBL1681972,CHEMBL1681973,CHEMBL1681974,CHEMBL1681975,CHEMBL1681976,CHEMBL1681977,CHEMBL1681978,CHEMBL1681979,CHEMBL1681980,CHEMBL1681981,CHEMBL1681982,CHEMBL1681983,CHEMBL1681984,CHEMBL1681985,CHEMBL1681986,CHEMBL1681987,CHEMBL1681988,CHEMBL1681989,CHEMBL1681990,CHEMBL1681991,CHEMBL1682345,CHEMBL1682357,CHEMBL1682545,CHEMBL1682546,CHEMBL1682552,CHEMBL1682553,CHEMBL170024,CHEMBL170189,CHEMBL170355,CHEMBL170406,CHEMBL170463,CHEMBL170563,CHEMBL171291,CHEMBL171587,CHEMBL171680,CHEMBL1721885,CHEMBL173050,CHEMBL173111,CHEMBL173484,CHEMBL173747,CHEMBL1738710,CHEMBL1738758,CHEMBL174140,CHEMBL174201,CHEMBL174430,CHEMBL1760016,CHEMBL1760505,CHEMBL1761499,CHEMBL1761500,CHEMBL1761501,CHEMBL1761502,CHEMBL1761503,CHEMBL1761504,CHEMBL1761505,CHEMBL1761506,CHEMBL1761508,CHEMBL1761509,CHEMBL1761510,CHEMBL1761511,CHEMBL1761512,CHEMBL1761513,CHEMBL1761514,CHEMBL1761515,CHEMBL1761516,CHEMBL1761517,CHEMBL1773326,CHEMBL1773327,CHEMBL1773328,CHEMBL1773329,CHEMBL1773330,CHEMBL1773331,CHEMBL1773333,CHEMBL1773334,CHEMBL1773335,CHEMBL1773336,CHEMBL1775219,CHEMBL1775231,CHEMBL1775233,CHEMBL1788116,CHEMBL1789941,CHEMBL179997,CHEMBL180022,CHEMBL180452,CHEMBL1806509,CHEMBL1807446,CHEMBL1807603,CHEMBL1807604,CHEMBL1807605,CHEMBL1807606,CHEMBL1807607,CHEMBL1807608,CHEMBL1807609,CHEMBL1807610,CHEMBL1807611,CHEMBL1807612,CHEMBL1807613,CHEMBL1807614,CHEMBL1807615,CHEMBL1807616,CHEMBL1807617,CHEMBL1807618,CHEMBL1807619,CHEMBL1807620,CHEMBL1807621,CHEMBL1807622,CHEMBL1807623,CHEMBL1807624,CHEMBL181334,CHEMBL181358,CHEMBL181434,CHEMBL181495,CHEMBL181756,CHEMBL181914,CHEMBL182012,CHEMBL182173,CHEMBL182282,CHEMBL182312,CHEMBL182315,CHEMBL182358,CHEMBL182407,CHEMBL182417,CHEMBL182722,CHEMBL182749,CHEMBL182966,CHEMBL183009,CHEMBL183024,CHEMBL1831076,CHEMBL1831077,CHEMBL1831078,CHEMBL1831079,CHEMBL1831194,CHEMBL1831195,CHEMBL1831196,CHEMBL1831197,CHEMBL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@attribute SpMax1_Bh.i. numeric
@attribute SM06_EA.bo. numeric
@attribute SM05_EA.bo. numeric
@attribute SM07_EA.bo. numeric
@attribute SM15_EA.bo. numeric
@attribute SM08_EA.bo. numeric
@attribute D.Dtr09 numeric
@attribute nCIR numeric
@attribute SaaN numeric
@attribute D.Dtr12 numeric
@attribute nR12 numeric
@attribute piPC09 numeric
@attribute N.067 numeric
@attribute SpDiam_EA.ed. numeric
@attribute SRW05 numeric
@attribute piPC08 numeric
@attribute piPC06 numeric
@attribute SM15_EA.ed. numeric
@attribute Eig01_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SpMax_EA.ed. numeric
@attribute GATS1i numeric
@attribute piPC05 numeric
@attribute CATS2D_08_DL numeric
@attribute SpMin8_Bh.s. numeric
@attribute Eig01_AEA.ed. numeric
@attribute SpMax_AEA.ed. numeric
@attribute nR05 numeric
@attribute SpMax1_Bh.e. numeric
@attribute Eig01_AEA.bo. numeric
@attribute SpMax_AEA.bo. numeric
@attribute SssNH numeric
@attribute SpMax1_Bh.m. numeric
@attribute NssNH numeric
@attribute SpMin7_Bh.s. numeric
@attribute ATSC2m numeric
@attribute P_VSA_LogP_7 numeric
@attribute Eig01_EA numeric
@attribute SM09_AEA.bo. numeric
@attribute SpDiam_EA numeric
@attribute SpMax_EA numeric
@attribute piPC07 numeric
@attribute SpMaxA_AEA.dm. numeric
@attribute C.029 numeric
@attribute SsCl numeric
@attribute SM11_EA numeric
@attribute nImidazoles numeric
@attribute Eig02_AEA.dm. numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpMax_EA.bo. numeric
@attribute SM14_EA.bo. numeric
@attribute CATS2D_03_AA numeric
@attribute Eig02_EA.bo. numeric
@attribute SM12_AEA.ri. numeric
@attribute SM10_EA.bo. numeric
@attribute SM14_EA.ed. numeric
@attribute CATS2D_05_DA numeric
@attribute Eig07_EA.bo. numeric
@attribute piPC10 numeric
@attribute SM06_EA.ed. numeric
@attribute GATS4v numeric
@attribute MATS1i numeric
@attribute SM09_EA.bo. numeric
@attribute nPyrazoles numeric
@attribute Eig05_EA.ed. numeric
@attribute SM14_AEA.dm. numeric
@attribute Eta_betaS_A numeric
@attribute MAXDP numeric
@attribute Eta_betaP_A numeric
@attribute SM12_EA numeric
@attribute ATSC1m numeric
@attribute piPC04 numeric
@attribute SM13_EA.bo. numeric
@attribute NaasC numeric
@attribute MATS4p numeric
@attribute Eig02_AEA.ed. numeric
@attribute SaasN numeric
@attribute SM12_AEA.ed. numeric
@attribute TRS numeric
@attribute P_VSA_MR_5 numeric
@attribute Rbrid numeric
@attribute X4A numeric
@attribute MATS4v numeric
@attribute Eig02_AEA.ri. numeric
@attribute N.070 numeric
@attribute GATS8i numeric
@attribute SM13_AEA.ed. numeric
@attribute CATS2D_07_DL numeric
@attribute SpMin2_Bh.p. numeric
@attribute ATS7s numeric
@attribute CATS2D_03_DA numeric
@attribute NaaaC numeric
@attribute SM13_EA numeric
@attribute SpDiam_AEA.bo. numeric
@attribute SM12_EA.ed. numeric
@attribute GGI10 numeric
@attribute Eta_FL numeric
@attribute Eig07_EA.ri. numeric
@attribute Eta_L_A numeric
@attribute Eig02_EA.ed. numeric
@attribute SM11_AEA.dm. numeric
@attribute Eig09_AEA.ed. numeric
@attribute SM13_EA.ed. numeric
@attribute SM12_EA.bo. numeric
@attribute Eig07_AEA.ed. numeric
@attribute SM14_EA numeric
@attribute SpMin8_Bh.e. numeric
@attribute C. numeric
@attribute SpMin8_Bh.i. numeric
@attribute NaasN numeric
@attribute SM15_EA numeric
@attribute Eig05_AEA.ed. numeric
@attribute nRNHR numeric
@attribute SM14_AEA.ed. numeric
@attribute SpDiam_AEA.ri. numeric
@attribute CATS2D_03_AL numeric
@attribute Eig11_AEA.ed. numeric
@attribute SRW07 numeric
@attribute nCsp3 numeric
@attribute Eig10_AEA.bo. numeric
@attribute SM11_EA.bo. numeric
@attribute P_VSA_LogP_4 numeric
@attribute P_VSA_MR_7 numeric
@attribute D.Dtr05 numeric
@attribute MATS4i numeric
@attribute ATS3s numeric
@attribute Eig04_AEA.ed. numeric
@attribute MATS3v numeric
@attribute MATS6m numeric
@attribute Eig03_AEA.ed. numeric
@attribute Eig04_EA.bo. numeric
@attribute SM14_AEA.ri. numeric
@attribute C.006 numeric
@attribute SRW09 numeric
@attribute SM04_EA.ri. numeric
@attribute MATS3p numeric
@attribute CATS2D_02_AA numeric
@attribute Eig10_EA.bo. numeric
@attribute C.034 numeric
@attribute SpMin7_Bh.e. numeric
@attribute Eig07_EA.ed. numeric
@attribute SM02_AEA.ri. numeric
@attribute SM11_EA.ed. numeric
@attribute X1A numeric
@attribute N.073 numeric
@attribute SpDiam_EA.bo. numeric
@attribute Eig09_EA numeric
@attribute SM03_AEA.dm. numeric
@attribute SpMax6_Bh.i. numeric
@attribute SpMax5_Bh.e. numeric
@attribute SM04_EA.ed. numeric
@attribute D.Dtr06 numeric
@attribute Eig11_EA.bo. numeric
@attribute Eta_FL_A numeric
@attribute SM10_EA.ed. numeric
@attribute SM04_EA.bo. numeric
@attribute SpMax5_Bh.v. numeric
@attribute Eig13_AEA.ed. numeric
@attribute Eig10_EA numeric
@attribute SM04_AEA.dm. numeric
@attribute P_VSA_LogP_6 numeric
@attribute SpMin1_Bh.v. numeric
@attribute X2A numeric
@attribute Mi numeric
@attribute SM08_AEA.ed. numeric
@attribute SpMin5_Bh.s. numeric
@attribute Eig10_AEA.dm. numeric
@attribute Eig10_AEA.ri. numeric
@attribute TPSA.Tot. numeric
@attribute SpMax1_Bh.p. numeric
@attribute Eig03_EA.bo. numeric
@attribute SM13_AEA.ri. numeric
@attribute MWC08 numeric
@attribute SpDiam_AEA.ed. numeric
@attribute SM06_EA.ri. numeric
@attribute SpMax6_Bh.v. numeric
@attribute SpMin4_Bh.s. numeric
@attribute SM07_AEA.ed. numeric
@attribute Eig14_EA.ed. numeric
@attribute SM09_AEA.ri. numeric
@attribute nCL numeric
@attribute NsCl numeric
@attribute P_VSA_e_4 numeric
@attribute SpMin4_Bh.m. numeric
@attribute ATS4s numeric
@attribute CATS2D_02_DA numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig05_AEA.ri. numeric
@attribute MATS3i numeric
@attribute SM03_EA.ed. numeric
@attribute SpMin6_Bh.v. numeric
@attribute MPC06 numeric
@attribute Eig06_EA numeric
@attribute SM14_AEA.bo. numeric
@attribute P_VSA_s_2 numeric
@attribute Eig11_AEA.ri. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SM06_AEA.ed. numeric
@attribute Eig04_EA numeric
@attribute SM12_AEA.bo. numeric
@attribute SpMin6_Bh.s. numeric
@attribute SM03_EA.bo. numeric
@attribute MPC10 numeric
@attribute SpMax6_Bh.p. numeric
@attribute Eig13_EA.ed. numeric
@attribute SM08_AEA.ri. numeric
@attribute Eig11_EA.ed. numeric
@attribute pXC50 numeric

@data
{1 4.128,2 9.773,3 7.837,4 10.716,5 22.095,6 12.395,8 4,9 8.82,12 8.009,14 18.235,15 2.398,16 7.513,17 6.579,18 36.124,19 11.08,20 11.08,21 11.08,22 0.959,23 6.205,25 0.218,26 6.747,27 6.747,28 1,29 4.093,30 4.568,31 4.568,33 4.34,35 0.218,36 14.667,37 153.024,38 3.204,39 3.204,40 5.204,41 3.204,42 7.074,43 0.157,46 13.154,47 1,48 3.207,49 4.301,50 4.301,51 4.301,52 20.7,54 3.802,55 3.802,56 15.108,57 33.738,58 1,59 2.177,60 8.403,61 15.002,62 1.052,63 -0.04,64 13.557,66 6.071,67 6.071,68 0.63,69 5.338,70 0.87,71 14.303,72 7.483,73 5.633,74 19.238,75 8,76 -0.121,77 6.1,79 23.437,80 23,81 39.965,83 0.112,84 -0.148,85 3.769,87 0.972,88 25.291,90 1.994,91 5.719,94 15.401,95 5.267,96 28.972,97 0.136,98 8.054,99 1.403,100 0.187,101 8.88,102 8.88,103 3.711,104 31.342,105 17.883,106 4.272,107 16.542,108 0.886,109 48.8,110 0.821,112 17.665,113 5.054,115 27.151,116 5.207,117 8,118 3.414,119 4.727,120 1,121 2.5,122 16.393,123 81.598,124 33.571,125 74.848,126 -0.093,127 5.781,128 5.772,129 -0.096,130 0.099,131 5.879,132 3.377,133 3.377,135 6.862,136 5.859,137 -0.081,139 1.5,140 1,141 0.886,142 3.75,143 3.75,144 26.576,145 0.437,146 1,147 7.301,148 1,149 1,150 2.942,151 3.381,152 10.63,153 265.59,154 1.5,155 0.298,156 24.24,157 7.299,158 3.239,159 3.247,160 1,161 1,162 17.717,163 2.022,164 0.283,165 1.113,166 16.099,167 0.462,168 1,169 2,170 77.85,171 4.01,172 3.578,173 3.578,174 10.26,175 6.549,176 7.672,177 2.755,178 0.766,179 14.294,180 -0.422,181 -0.422,185 1.552,186 5.751,187 1,188 2.706,189 3.176,190 -0.103,191 7.529,192 1.335,193 4.718,194 1.805,195 1.805,196 195.699,197 1.984,198 5.103,199 12.509,200 2.553,201 2.553,202 0.336,203 4.796,204 5.231,205 2.748,206 2.136,207 2.136,208 2.275,209 5.25}
{0 CHEMBL101253,1 4.126,2 9.802,3 7.805,4 10.798,5 22.75,6 12.527,8 5,9 12.929,12 7.786,14 18.155,16 7.327,17 6.381,18 35.845,19 10.902,20 10.902,21 10.902,22 1,23 6.178,25 0.202,26 6.707,27 6.707,29 4.095,30 4.596,31 4.596,32 3.323,33 4.071,34 1,35 0.218,36 10.545,37 141.253,38 3.153,39 3.153,40 5.153,41 3.153,42 6.84,43 0.116,44 1,45 5.947,46 12.848,48 2.961,49 4.543,50 4.543,51 4.543,52 21.27,54 3.625,55 3.625,56 15.376,57 33.468,59 2.053,60 8.027,61 14.736,62 1.042,63 0.037,64 13.773,66 5.669,67 5.669,68 0.63,69 1.836,70 0.9,71 14.002,72 5.871,73 5.564,74 19.747,75 5,76 -0.115,77 5.8,79 23.134,80 24,81 41.397,82 1,83 0.116,84 -0.086,85 3.622,87 1.086,88 24.99,89 2,90 1.966,91 5.403,92 1,93 2,94 15.085,95 5.378,96 28.712,97 0.029,98 7.668,99 1.355,100 0.185,101 8.069,102 8.069,103 3.562,104 31.076,105 18.301,106 3.792,107 16.224,108 0.845,109 50,110 0.803,112 17.336,113 4.905,115 26.854,116 5.178,117 7,118 3.247,120 1,121 2.5,122 16.755,123 73.654,124 89.26,126 -0.181,127 5.564,128 5.255,129 -0.118,130 -0.136,131 5.423,132 3.075,133 3.075,136 5.76,137 -0.119,139 1.5,141 0.886,142 3.102,143 3.102,144 26.315,145 0.439,146 1,147 7.543,148 1.013,149 1.013,150 2.946,151 3.224,152 10.395,153 266.179,154 1.449,155 0.307,156 23.98,157 7.267,158 3.085,159 2.764,160 1,161 1,162 2.328,163 2.135,164 0.285,165 1.111,166 15.817,167 0.418,168 1,169 1.994,170 50.7,171 4.02,172 3.467,173 3.467,174 10.087,175 6.509,176 7.545,177 2.771,178 0.604,179 14.028,180 -0.814,181 -0.814,182 1,183 1,184 39.149,185 1.52,186 5.52,187 1,188 2.567,189 2.943,190 -0.099,191 7.273,192 1.107,193 4.489,194 1.831,195 1.831,196 164.795,197 1.984,198 5.096,199 12.262,200 2.251,201 2.251,202 0.218,203 4.691,204 4.934,205 2.785,206 0.048,207 0.048,208 2.136,209 5.25}
{0 CHEMBL103667,1 4.142,2 10.072,3 8.228,4 11.176,5 23.001,6 12.813,8 6,9 4.812,12 7.713,14 19.07,15 2.398,16 7.346,17 6.657,18 37.389,19 11.836,20 11.836,21 11.836,22 1.355,23 6.349,24 1,25 0.689,26 7.139,27 7.139,28 1,29 4.112,30 4.594,31 4.594,32 6.053,33 4.073,34 2,35 0.72,36 32.2,37 411.989,38 3.366,39 3.366,40 5.366,41 3.366,42 7.013,43 0.084,46 13.946,48 3.536,49 4.54,50 4.54,51 4.54,52 21.529,53 2,54 4.211,55 4.211,56 15.665,57 34.951,58 2,59 2.652,60 7.802,61 15.702,62 0.946,63 -0.126,64 14.116,65 1,66 6.968,67 6.968,68 0.647,69 6.244,70 0.59,71 15.13,72 17.099,73 5.808,74 20.028,75 6,76 -0.024,77 6.702,78 1.781,79 24.263,80 29,81 101.402,82 1,83 0.113,84 0.032,85 4.127,87 0.945,88 26.176,89 7,90 2.032,91 6.285,92 1,93 2,94 16.285,95 5.594,96 30.083,97 0.325,98 9.39,99 2.068,100 0.241,101 10.879,102 10.879,103 4.668,104 32.509,105 18.579,106 5.051,107 17.466,108 1.222,109 40.8,110 1.154,111 1,112 18.638,113 5.388,115 28.094,116 5.453,117 11,118 3.952,119 4.727,120 11,121 2.784,122 17.066,123 52.808,124 16.663,125 114.727,126 -0.067,127 6.191,128 5.74,129 -0.131,130 -0.06,131 6.493,132 3.226,133 3.226,134 6,135 6.862,136 6.326,137 -0.098,139 1.922,141 1.353,142 6.04,143 6.04,144 27.64,145 0.437,146 1,147 7.54,148 1.8,149 1.8,150 3.546,151 3.593,152 11.162,153 481.223,154 1.71,155 0.241,156 25.235,157 7.526,158 3.424,159 3.647,160 1.557,161 1.557,162 4.276,163 2.136,164 0.29,165 1.128,166 16.699,167 0.925,168 2.025,169 2.444,170 80.65,171 4.047,172 3.597,173 3.597,174 10.604,175 6.941,176 8.256,177 3.374,178 1.145,179 14.844,180 2.727,181 2.727,185 1.955,186 6.25,187 3,188 3.09,189 3.436,190 -0.076,191 8.116,192 1.662,193 4.977,194 2.387,195 2.387,196 411.989,197 2.293,198 5.316,199 13.012,200 2.54,201 2.54,202 0.825,203 5.182,204 5.366,205 3.374,206 2.824,207 2.824,208 3.269,209 4.611}
{0 CHEMBL105442,1 4.027,2 9.477,3 7.7,4 10.52,5 21.811,6 12.113,8 3,12 6.586,14 18.175,15 3.714,16 6.235,17 5.809,18 35.83,19 10.87,20 10.87,21 10.87,22 0.846,23 5.636,24 2,25 0.134,26 6.732,27 6.732,29 4.002,30 4.52,31 4.52,32 4.968,33 10.695,34 2,35 0.17,36 4.693,37 198.035,38 3.167,39 3.167,40 5.167,41 3.167,42 5.966,43 0.15,45 6.12,46 13.08,48 3.49,49 4.211,50 4.211,51 4.211,52 20.421,53 1,54 3.862,55 3.862,56 14.839,57 33.464,58 1,59 1.964,60 6.773,61 14.869,62 0.79,63 0.042,64 13.332,66 5.926,67 5.926,68 0.63,69 6.277,70 0.56,71 14.21,72 0.871,73 5.119,74 18.978,75 7,76 0.106,77 6.052,79 23.362,80 15,81 48.297,83 0.118,84 0.12,85 3.738,87 1.085,88 25.215,89 4,90 1.883,91 5.974,94 15.3,95 5.489,96 28.735,97 0.09,98 5.645,99 1.423,100 0.252,101 8.685,102 8.685,103 3.475,104 31.082,105 17.615,106 4.209,107 16.425,108 0.735,109 43.6,110 0.702,112 17.536,113 5.038,115 27.074,116 5.183,117 4,118 2.793,119 5.416,120 4,121 1.75,122 16.152,123 41.068,124 39.149,126 0.005,127 6.008,128 5.492,129 0.005,130 -0.016,131 5.862,132 2.787,133 2.787,134 1,135 7.086,136 5.74,137 -0.031,139 0.629,141 0.868,142 3.779,143 3.779,144 26.348,145 0.443,146 1,147 7.211,148 1.065,149 1.065,150 3.04,151 3.093,152 10.527,153 170.887,154 0.193,155 0.226,156 24.038,157 7.004,158 2.986,159 2.417,160 0.548,161 0.548,162 29.92,163 2.022,164 0.289,165 1.13,166 16.036,167 0.284,168 1.153,169 1.412,170 50.36,171 4.034,172 3.193,173 3.193,174 10.075,175 6.296,176 7.563,177 2.77,178 0.825,179 14.234,180 -1.242,181 -1.242,182 1,183 1,184 39.149,185 1.513,186 5.852,187 1,188 2.636,189 2.985,190 -0.026,191 7.493,192 1.234,193 4.29,194 1.829,195 1.829,196 141.253,197 1.135,198 5.063,199 12.45,200 2.496,201 2.496,202 0.252,203 4.783,204 4.29,205 2.796,206 -0.481,207 -0.481,208 0.394,209 5}
{0 CHEMBL1082440,1 4.169,2 10.053,3 8.281,4 11.426,5 23.976,6 13.061,8 4,9 4.16,12 7.161,13 1,14 22.854,16 6.815,17 6.135,18 39.864,19 14.252,20 14.252,21 14.252,22 1.483,23 5.889,24 2,25 0.344,26 7.789,27 7.789,29 4.173,30 5.006,31 5.006,32 3.283,33 4.749,34 1,35 0.399,36 20.456,37 211.88,38 3.595,39 3.595,40 5.595,41 3.595,42 6.517,43 0.198,46 14.203,48 3.07,49 4.908,50 4.908,51 4.908,52 22.405,54 4.265,55 4.265,56 16.147,57 37.212,58 2,59 1.589,60 6.995,61 16.178,62 1.035,63 -0.216,64 14.555,66 4.755,67 4.755,68 0.636,69 6.194,70 0.591,71 15.467,72 12.495,73 5.335,74 20.828,75 2,76 -0.069,77 6.668,79 24.81,80 19,81 64.126,82 1,83 0.112,84 -0.042,85 3.971,87 1.211,88 26.834,89 3,90 1.915,91 5.21,92 1,93 2,94 16.723,95 5.957,96 31.912,98 4.942,99 1.241,100 0.253,101 10.52,102 10.52,103 3.459,104 34.558,105 19.267,106 3.827,107 17.99,108 0.708,109 37.2,110 0.619,112 19.255,113 4.825,114 1,115 28.864,116 5.603,117 9,118 2.623,119 2.708,120 7,121 1.188,122 17.688,123 84.641,124 22.593,126 -0.023,127 5.724,128 5.046,129 0.068,130 -0.118,131 5.823,132 2.682,133 2.682,134 3,135 5.094,136 5.809,137 0.043,138 3,139 0.134,141 1.007,142 3.165,143 3.165,144 29.257,145 0.438,147 7.908,148 0.97,149 0.97,150 3.22,151 3.38,152 11.168,153 98.279,154 -0.28,155 0.225,156 26.625,157 7.23,158 3.209,159 2.35,160 0.13,161 0.13,163 2.168,164 0.281,165 1.13,166 16.795,167 0.624,168 0.373,169 1.089,170 70.68,171 4.154,172 2.851,173 2.851,174 10.204,175 7.544,176 7.814,177 2.939,178 0.781,179 14.826,180 -1.77,181 -1.77,185 1.691,186 6.034,188 2.94,189 2.686,190 0.043,191 8.023,192 1.373,193 4.394,194 1.585,195 1.585,196 235.422,197 0.76,198 5.325,199 12.882,200 2.015,201 2.015,202 0.536,203 5.027,204 4.317,205 2.948,206 -1.427,207 -1.427,208 -0.49,209 5.5}
{0 CHEMBL1082511,1 4.068,2 9.951,3 8.141,4 11.133,5 23.183,6 12.764,8 3,9 8.634,12 7.155,14 18.536,16 6.793,17 6.113,18 36.869,19 11.657,20 11.657,21 11.657,22 1.263,23 5.894,25 0.092,26 7.111,27 7.111,29 4.071,30 4.801,31 4.801,32 3.033,33 4.728,34 1,35 0.218,36 14.79,37 141.253,38 3.314,39 3.314,40 5.314,41 3.314,42 6.481,43 0.173,46 13.471,48 2.98,49 4.66,50 4.66,51 4.66,52 21.674,54 3.948,55 3.948,56 15.681,57 34.423,59 2.015,60 7.548,61 15.136,62 1.172,63 -0.097,64 14.12,66 6.12,67 6.12,68 0.64,69 4.273,70 0.88,71 14.648,72 9.126,73 5.332,74 20.146,75 6,76 -0.195,77 6.176,79 23.795,80 18,81 31.714,83 0.123,84 -0.234,85 3.886,87 0.685,88 25.716,90 2.004,91 5.258,94 15.797,95 5.572,96 29.539,97 0.186,98 7.543,99 1.362,100 0.176,101 9.208,102 9.208,103 3.414,104 31.976,105 18.659,106 4.266,107 16.972,108 0.886,109 41.5,110 0.821,112 18.139,113 5.057,115 27.644,116 5.3,117 8,118 3.002,120 1,121 2.5,122 17.124,123 89.655,124 39.378,126 -0.23,127 5.743,128 5.3,129 -0.109,130 0.102,131 5.565,132 3.349,133 3.349,136 5.768,137 -0.087,138 2,139 1.5,141 0.886,142 3.89,143 3.89,144 27.095,145 0.443,146 1,147 7.66,148 1,149 1,150 3.065,151 3.24,152 10.623,153 258.634,154 0.554,155 0.302,156 24.676,157 7.314,158 2.983,159 2.624,160 1,161 1,162 1.899,163 2.075,164 0.297,165 1.123,166 16.213,167 0.524,168 1,169 2,170 115.58,171 4.052,172 3.52,173 3.52,174 9.995,175 6.664,176 7.589,177 2.785,178 0.569,179 14.357,180 -1.4,181 -1.4,185 1.56,186 5.749,187 4,188 2.834,189 3.077,190 -0.148,191 7.678,192 1.184,193 4.304,194 1.611,195 1.611,196 153.024,197 1.359,198 5,199 12.526,200 2.408,201 2.408,202 0.218,203 5.037,204 4.575,205 2.774,206 -0.831,207 -0.831,208 0.757,209 6.194}
{0 CHEMBL1082512,1 4.106,2 10.089,3 8.307,4 11.3,5 23.316,6 12.914,8 7,9 9.046,12 7.626,14 18.884,16 7.225,17 6.417,18 37.172,19 11.657,20 11.657,21 11.657,22 1.218,23 6.117,25 0.199,26 7.111,27 7.111,29 4.09,30 4.801,31 4.801,32 3.104,33 4.728,34 1,35 0.218,36 17.29,37 164.795,38 3.314,39 3.314,40 5.314,41 3.314,42 6.824,43 0.155,46 13.746,48 3.291,49 4.66,50 4.66,51 4.66,52 21.812,54 4.219,55 4.219,56 15.834,57 34.739,59 2.253,60 7.99,61 15.476,62 1.156,63 -0.062,64 14.284,66 6.383,67 6.383,68 0.648,69 4.349,70 0.815,71 14.929,72 10.225,73 5.52,74 20.292,75 8,76 -0.194,77 6.718,79 24.068,80 24,81 36.783,82 2,83 0.112,84 -0.216,85 4.16,87 0.638,88 25.987,90 2.022,91 5.37,94 16.084,95 5.683,96 29.875,97 0.227,98 7.539,99 1.745,100 0.2,101 10.95,102 10.95,103 3.874,104 32.3,105 18.808,106 4.737,107 17.262,108 0.886,109 42.2,110 0.821,112 18.432,113 5.209,115 27.912,116 5.301,117 10,118 3.31,120 3,121 2.5,122 17.281,123 89.655,124 39.378,126 -0.214,127 5.844,128 5.533,129 -0.104,130 -0.04,131 5.815,132 3.425,133 3.425,136 5.989,137 -0.1,138 2,139 1.5,141 0.901,142 4.996,143 4.996,144 27.434,145 0.431,146 1,147 7.66,148 1.12,149 1.12,150 3.277,151 3.342,152 10.923,153 255.804,154 0.957,155 0.279,156 25.026,157 7.436,158 3.162,159 2.884,160 1,161 1,162 1.899,163 2.115,164 0.284,165 1.121,166 16.48,167 0.569,168 1,169 2,170 115.58,171 4.056,172 3.651,173 3.651,174 10.313,175 6.658,176 7.876,177 2.959,178 0.65,179 14.617,180 -0.775,181 -0.775,185 1.557,186 5.885,187 4,188 3,189 3.122,190 -0.18,191 7.915,192 1.484,193 4.736,194 2.01,195 2.01,196 176.567,197 1.757,198 5.127,199 12.776,200 2.504,201 2.504,202 0.516,203 5.198,204 5.22,205 2.952,206 0.408,207 0.408,208 1.852,209 6.319}
{0 CHEMBL1082834,1 4.075,2 10.02,3 8.254,4 11.193,5 23.188,6 12.805,8 3,9 8.696,12 7.285,14 18.536,16 6.943,17 6.185,18 36.986,19 11.657,20 11.657,21 11.657,22 1.304,23 5.946,25 0.469,26 7.111,27 7.111,29 4.074,30 4.801,31 4.801,32 5.938,33 4.728,34 2,35 0.469,36 22.494,37 235.422,38 3.314,39 3.314,40 5.314,41 3.314,42 6.584,43 0.141,46 13.82,48 3.644,49 4.66,50 4.66,51 4.66,52 21.681,54 3.95,55 3.95,56 15.704,57 34.555,59 2.49,60 7.704,61 15.421,62 0.771,63 -0.068,64 14.153,66 7.255,67 7.255,68 0.621,69 5.097,70 0.758,71 14.987,72 13.837,73 5.42,74 20.155,75 6,76 0.106,77 6.446,79 24.021,80 18,81 78.735,83 0.126,84 0.228,85 4.134,87 0.817,88 25.929,90 2.016,91 5.648,94 16.131,95 5.681,96 29.705,97 0.268,98 7.968,99 1.913,100 0.211,101 10.157,102 10.157,103 4.248,104 32.125,105 18.672,106 4.712,107 17.297,108 0.934,109 39.3,110 0.821,112 18.456,113 5.439,115 27.843,116 5.3,117 7,118 3.414,120 5,121 2.588,122 17.141,123 119.505,124 39.378,126 -0.049,127 6.061,128 5.569,129 -0.298,130 0.056,131 6.177,132 3.372,133 3.372,136 6.127,137 -0.245,138 2,139 1.629,141 0.934,142 5.192,143 5.192,144 27.281,145 0.439,146 1,147 7.66,148 1.383,149 1.383,150 3.379,151 3.6,152 10.916,153 344.757,154 1.5,155 0.257,156 24.884,157 7.423,158 3.451,159 3.099,160 1.103,161 1.103,162 1.899,163 2.077,164 0.312,165 1.128,166 16.481,167 0.582,168 1.128,169 2.039,170 135.45,171 4.053,172 3.531,173 3.531,174 10.197,175 6.659,176 8.045,177 3.118,178 0.753,179 14.631,180 0.152,181 0.152,185 1.75,186 6.135,187 5,188 3,189 3.454,190 -0.257,191 8.032,192 1.497,193 4.454,194 2.176,195 2.176,196 247.193,197 2,198 5.135,199 12.802,200 2.627,201 2.627,202 0.526,203 5.247,204 4.875,205 3.09,206 0.229,207 0.229,208 2.275,209 5.609}
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