@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2147

@attribute molecule_id 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@attribute nCIR numeric
@attribute Rbrid numeric
@attribute nN.C.N. numeric
@attribute NNRS numeric
@attribute SpMax1_Bh.p. numeric
@attribute X1A numeric
@attribute nR09 numeric
@attribute SpDiam_EA.bo. numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpMax_EA.bo. numeric
@attribute X4A numeric
@attribute X5A numeric
@attribute Eig01_EA numeric
@attribute SM09_AEA.bo. numeric
@attribute SpDiam_EA numeric
@attribute SpMax_EA numeric
@attribute Eig01_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SpMax_EA.ed. numeric
@attribute X3A numeric
@attribute SpDiam_AEA.bo. numeric
@attribute Eig01_AEA.ed. numeric
@attribute SpMax_AEA.ed. numeric
@attribute C.034 numeric
@attribute NaaaC numeric
@attribute Eig01_AEA.bo. numeric
@attribute SpMax_AEA.bo. numeric
@attribute RCI numeric
@attribute RFD numeric
@attribute SM13_EA.bo. numeric
@attribute SpMax1_Bh.v. numeric
@attribute GATS8v numeric
@attribute C.042 numeric
@attribute MATS8i numeric
@attribute SRW09 numeric
@attribute SM09_EA.dm. numeric
@attribute SM14_EA.bo. numeric
@attribute PW5 numeric
@attribute SpDiam_AEA.ri. numeric
@attribute SM15_EA.bo. numeric
@attribute SpMin1_Bh.p. numeric
@attribute SM15_EA.dm. numeric
@attribute N.075 numeric
@attribute NaaN numeric
@attribute SM13_EA.dm. numeric
@attribute SM07_EA.dm. numeric
@attribute SM11_EA.dm. numeric
@attribute GATS4p numeric
@attribute SpMAD_EA numeric
@attribute C.031 numeric
@attribute CATS2D_02_DA numeric
@attribute SM10_EA.dm. numeric
@attribute NdsN numeric
@attribute SpMAD_AEA.ri. numeric
@attribute MATS3e numeric
@attribute CATS2D_04_DA numeric
@attribute SaaO numeric
@attribute SM11_EA.bo. numeric
@attribute SM12_EA.bo. numeric
@attribute P_VSA_LogP_3 numeric
@attribute SM14_EA.dm. numeric
@attribute SpDiam_EA.ed. numeric
@attribute MPC08 numeric
@attribute Eig01_EA.dm. numeric
@attribute SpMax_EA.dm. numeric
@attribute nFuranes numeric
@attribute SpMin1_Bh.m. numeric
@attribute X2A numeric
@attribute C.040 numeric
@attribute SpMax1_Bh.e. numeric
@attribute SM13_EA.ed. numeric
@attribute SM10_EA.ed. numeric
@attribute GATS8p numeric
@attribute SpMAD_EA.ed. numeric
@attribute piPC09 numeric
@attribute SM12_EA.dm. numeric
@attribute SM12_EA.ed. numeric
@attribute GATS8m numeric
@attribute P_VSA_LogP_4 numeric
@attribute MPC09 numeric
@attribute MPC05 numeric
@attribute CATS2D_02_DD numeric
@attribute SM08_EA.dm. numeric
@attribute SM06_EA.dm. numeric
@attribute MATS8v numeric
@attribute SpDiam_EA.dm. numeric
@attribute SM10_EA.bo. numeric
@attribute Eig02_EA.bo. numeric
@attribute SM12_AEA.ri. numeric
@attribute Eig01_AEA.ri. numeric
@attribute SpMax_AEA.ri. numeric
@attribute SdsN numeric
@attribute SpMax1_Bh.m. numeric
@attribute SM09_EA.bo. numeric
@attribute nPyrazoles numeric
@attribute MATS8m numeric
@attribute GATS1m numeric
@attribute SaaaC numeric
@attribute MPC07 numeric
@attribute nTriazoles numeric
@attribute SpDiam_EA.ri. numeric
@attribute Eig02_EA.dm. numeric
@attribute P_VSA_MR_7 numeric
@attribute SM11_EA.ed. numeric
@attribute Eta_alpha_A numeric
@attribute GATS3i numeric
@attribute Uindex numeric
@attribute SM04_EA.dm. numeric
@attribute N.072 numeric
@attribute nCp numeric
@attribute GNar numeric
@attribute C.001 numeric
@attribute D.Dtr09 numeric
@attribute Qindex numeric
@attribute nCONN numeric
@attribute SaaN numeric
@attribute GATS8i numeric
@attribute GATS4v numeric
@attribute BIC3 numeric
@attribute SM05_EA.bo. numeric
@attribute GGI4 numeric
@attribute SM08_EA.bo. numeric
@attribute MATS4p numeric
@attribute nCIC numeric
@attribute TRS numeric
@attribute SpMax1_Bh.i. numeric
@attribute CATS2D_04_AA numeric
@attribute SPI numeric
@attribute P_VSA_MR_8 numeric
@attribute SM08_EA.ed. numeric
@attribute piPC08 numeric
@attribute MATS3v numeric
@attribute MPC10 numeric
@attribute GATS3m numeric
@attribute SpMin1_Bh.e. numeric
@attribute SM15_EA numeric
@attribute PW4 numeric
@attribute SaaNH numeric
@attribute SpMin1_Bh.v. numeric
@attribute nCconj numeric
@attribute N.069 numeric
@attribute X5v numeric
@attribute nThiophenes numeric
@attribute piPC07 numeric
@attribute SM14_EA numeric
@attribute MATS3m numeric
@attribute MATS4v numeric
@attribute MCD numeric
@attribute SM15_EA.ed. numeric
@attribute BIC4 numeric
@attribute piPC06 numeric
@attribute SpMax3_Bh.p. numeric
@attribute Eta_betaS_A numeric
@attribute SM14_EA.ed. numeric
@attribute TIE numeric
@attribute nRNR2 numeric
@attribute RBF numeric
@attribute ON0 numeric
@attribute SM09_EA.ed. numeric
@attribute SM14_AEA.ed. numeric
@attribute SpMax3_Bh.v. numeric
@attribute SM07_EA.bo. numeric
@attribute GATS5m numeric
@attribute CATS2D_07_DD numeric
@attribute P_VSA_MR_6 numeric
@attribute MWC10 numeric
@attribute Eig06_EA numeric
@attribute SM14_AEA.bo. numeric
@attribute SIC3 numeric
@attribute P_VSA_LogP_1 numeric
@attribute SM13_EA numeric
@attribute SpMin3_Bh.i. numeric
@attribute nPyrimidines numeric
@attribute ATS5s numeric
@attribute Eig04_EA.ed. numeric
@attribute SM13_AEA.dm. numeric
@attribute X0A numeric
@attribute Eig05_AEA.ed. numeric
@attribute nArNH2 numeric
@attribute Psi_i_s numeric
@attribute PHI numeric
@attribute GATS4e numeric
@attribute Eig06_AEA.ed. numeric
@attribute Eig13_EA.ri. numeric
@attribute Eig06_EA.ri. numeric
@attribute SM15_AEA.ed. numeric
@attribute ZM2MulPer numeric
@attribute nR10 numeric
@attribute piPC05 numeric
@attribute SpMax7_Bh.v. numeric
@attribute DBI numeric
@attribute SaaS numeric
@attribute TWC numeric
@attribute Eig08_AEA.dm. numeric
@attribute SdssC numeric
@attribute piPC10 numeric
@attribute Eig06_AEA.ri. numeric
@attribute S1K numeric
@attribute SM12_AEA.ed. numeric
@attribute ZM2V numeric
@attribute CIC3 numeric
@attribute GATS4m numeric
@attribute SpMin3_Bh.e. numeric
@attribute SpMin1_Bh.i. numeric
@attribute P_VSA_LogP_8 numeric
@attribute Eig05_AEA.dm. numeric
@attribute CIC4 numeric
@attribute SM12_EA numeric
@attribute MATS8p numeric
@attribute pXC50 numeric

@data
{1 4,4 1,5 4.01,6 0.437,8 7.301,9 4.301,10 4.301,11 4.301,12 0.112,13 0.071,14 3.204,15 3.204,16 5.204,17 3.204,18 11.08,19 11.08,20 11.08,21 0.179,22 5.267,23 6.747,24 6.747,25 1,27 4.568,28 4.568,29 1,31 19.238,32 4.007,33 1.093,35 -0.064,36 6.862,38 20.7,39 0.102,40 5.207,41 22.095,42 2.02,44 2,45 2,49 0.992,50 1.513,52 1,53 11.511,55 1.518,56 -0.151,59 16.393,60 17.883,61 113.895,62 15.838,63 18.235,64 4.99,65 2.95,66 2.95,68 2.012,69 0.283,71 4.093,72 31.342,73 24.24,74 0.948,75 4.34,76 8.009,77 13.675,78 28.972,79 0.883,80 81.598,81 5.165,82 4.575,84 9.348,85 7.185,86 -0.071,87 5.9,88 15.108,89 3.802,90 3.802,91 4.172,92 4.172,94 4.34,95 13.557,97 -0.005,98 0.724,100 4.875,102 5.103,104 33.571,105 26.576,106 0.487,107 1.081,108 39.954,109 5.027,112 2.12,115 21,117 8.82,118 0.972,119 1.052,120 0.795,121 7.837,122 1.466,123 12.395,124 -0.121,125 4,126 23,127 4.128,129 12.043,130 19.133,131 19.567,132 7.513,133 -0.096,134 5.231,135 1.027,136 1.93,137 17.665,138 0.176,139 3.368,140 2.022,143 2.284,145 7.074,146 16.542,147 -0.141,148 -0.148,149 0.852,150 36.124,151 0.81,152 6.579,153 3.747,154 0.63,155 33.738,156 45.154,158 0.087,159 13.5,160 21.832,161 27.151,162 3.748,163 10.716,164 0.72,166 124.938,167 12.053,168 1.805,169 1.805,170 0.86,171 7.19,172 15.401,173 1.782,175 5.646,176 7.837,177 7.837,178 0.696,179 5.054,181 64.056,182 4.763,183 1.059,184 4.69,185 0.73,186 1.696,187 29.017,188 462.651,190 6.205,191 2.715,192 2.646,194 12.577,195 1.488,197 8.403,198 2.752,199 17.477,200 23.437,201 434,202 0.762,203 1.039,204 1.814,205 1.915,207 2.51,208 0.669,209 14.303,210 -0.034,211 5.1}
{0 CHEMBL101253,1 5,2 1,4 0.75,5 4.02,6 0.439,8 7.543,9 4.543,10 4.543,11 4.543,12 0.116,13 0.076,14 3.153,15 3.153,16 5.153,17 3.153,18 10.902,19 10.902,20 10.902,21 0.183,22 5.378,23 6.707,24 6.707,26 2,27 4.596,28 4.596,29 1.091,30 0.091,31 19.747,32 4.025,33 1.175,35 -0.184,38 21.27,39 0.108,40 5.178,41 22.75,42 2.141,44 3,45 3,49 1.059,50 1.474,52 1,53 0.042,55 1.48,56 -0.096,59 16.755,60 18.301,61 94.762,62 0.009,63 18.155,64 4.812,65 0.68,66 0.68,68 2.119,69 0.285,71 4.095,72 31.076,73 23.98,74 1.158,75 4.093,76 7.786,77 0.019,78 28.712,79 0.906,80 73.654,81 4.927,82 4.489,84 0.089,85 0.187,86 -0.126,87 1.36,88 15.376,89 3.625,90 3.625,91 4.135,92 4.135,94 4.071,95 13.773,97 0.054,98 0.571,99 2.127,100 4.654,102 5.096,103 0.4,104 89.26,105 26.315,106 0.493,107 1.111,108 35.852,109 0.391,112 2.179,115 19,117 12.929,118 1.086,119 1.042,120 0.819,121 7.805,122 1.24,123 12.527,124 -0.115,125 4,126 24,127 4.126,129 6.696,131 19.301,132 7.327,133 -0.118,134 4.934,135 1.012,136 2.047,137 17.336,138 0.183,140 2.135,143 2.061,145 6.84,146 16.224,147 -0.117,148 -0.086,149 0.88,150 35.845,151 0.836,152 6.381,153 3.757,154 0.63,155 33.468,156 28.938,158 0.093,159 11.833,160 21.565,161 26.854,162 3.758,163 10.798,164 0.653,166 111.679,167 11.846,168 1.831,169 1.831,170 0.887,172 15.085,173 1.793,175 5.493,176 6.536,177 6.536,178 0.682,179 4.905,181 52.778,182 4.384,183 1.127,184 4.658,185 0.016,186 1.673,187 28.724,188 400.645,189 1,190 6.178,191 2.715,192 2.345,194 12.382,195 1.288,197 8.027,198 2.783,199 15.707,200 23.134,201 378,202 0.6,203 0.96,204 1.827,205 2.023,206 39.149,207 2.184,208 0.5,209 14.002,210 -0.132,211 5.1}
{0 CHEMBL101311,1 3,4 1,5 3.882,6 0.45,8 6.91,9 3.91,10 3.91,11 3.91,12 0.128,13 0.083,14 2.908,15 2.908,16 4.908,17 2.908,18 8.938,19 8.938,20 8.938,21 0.195,22 5.163,23 6.104,24 6.104,27 4.268,28 4.268,29 1,31 18.285,32 3.883,33 1.071,35 -0.086,37 0.125,38 19.711,39 0.088,40 4.908,41 20.968,42 2.041,43 0.035,44 2,45 2,46 0.054,47 0.188,48 0.082,49 0.832,50 1.457,52 3,53 0.439,55 1.466,56 -0.077,57 1,59 15.601,60 17.079,61 118.493,62 0.252,63 15.188,64 4.533,65 0.86,66 0.86,68 1.997,69 0.308,71 3.979,72 28.745,73 22.381,74 1.079,75 3.973,76 6.966,77 0.334,78 26.632,79 0.846,80 45.342,81 4.595,82 4.344,84 0.571,85 0.74,86 -0.074,87 1.72,88 14.476,89 3.716,90 3.716,91 3.832,92 3.832,94 4.091,95 12.913,97 0.014,98 0.604,100 4.382,102 4.663,103 0.8,104 111.868,105 24.44,106 0.487,107 1.227,108 55.744,109 0.977,112 2.012,115 18,117 8.675,118 1.089,119 0.828,120 0.856,121 7.499,122 1.458,123 11.918,124 0.132,125 3,126 18,127 4.018,128 1,129 17.083,131 18.195,132 6.616,133 -0.178,134 4.663,135 1.041,136 1.903,137 16.534,138 0.159,140 2.026,143 1.974,145 6.148,146 15.532,147 -0.127,148 0.164,149 0.6,150 33.066,151 0.862,152 5.867,153 3.609,154 0.667,155 30.923,156 54.969,157 1,158 0.164,159 16,160 20.152,161 25.95,162 3.631,163 10.217,164 0.755,166 112.689,167 11.693,168 2.077,169 2.077,170 0.896,171 16.793,172 14.474,173 1.653,174 1,175 5.863,176 6.665,177 6.665,178 0.717,179 5.126,181 68.722,182 8.128,183 0.977,184 4.919,185 0.211,186 1.77,187 27.705,188 469.595,190 5.813,191 2.853,192 3.808,194 12.255,195 2.054,197 7.286,198 2.939,199 22.591,200 22.457,201 438,202 0.595,203 0.874,204 1.699,205 1.876,206 78.297,207 2.71,208 0.557,209 13.505,210 -0.113,211 5.2}
{0 CHEMBL103667,1 6,2 1,4 0.8,5 4.047,6 0.437,8 7.54,9 4.54,10 4.54,11 4.54,12 0.113,13 0.074,14 3.366,15 3.366,16 5.366,17 3.366,18 11.836,19 11.836,20 11.836,21 0.179,22 5.594,23 7.139,24 7.139,26 2,27 4.594,28 4.594,29 1.074,30 0.074,31 20.028,32 4.048,33 1.041,35 0.079,36 6.862,37 4.466,38 21.529,39 0.103,40 5.453,41 23.001,42 2.136,43 7.551,44 1,45 1,46 6.531,47 3.414,48 5.504,49 0.991,50 1.504,52 3,53 5.117,55 1.503,56 -0.074,57 1,59 17.066,60 18.579,61 104.239,62 7.084,63 19.07,64 5.165,65 1.656,66 1.656,68 2.137,69 0.29,71 4.112,72 32.509,73 25.235,74 0.976,75 4.371,76 7.713,77 6.093,78 30.083,79 1.167,80 52.808,81 5.313,82 4.89,83 1,84 4.177,85 3.315,86 -0.068,87 2.912,88 15.665,89 4.211,90 4.211,91 4.35,92 4.35,94 4.073,95 14.116,96 1,97 -0.175,98 0.848,99 1.871,100 5.075,102 5.316,103 0.86,104 16.663,105 27.64,106 0.474,107 1.173,108 61.501,109 2.627,110 2,111 4,112 2.088,113 4,115 29,116 1,117 4.812,118 0.945,119 0.946,120 0.788,121 8.228,122 2.225,123 12.813,124 -0.024,125 5,126 29,127 4.142,128 1,129 19.333,131 20.428,132 7.346,133 -0.131,134 5.366,135 1.133,136 2.066,137 18.638,138 0.176,140 2.136,143 3.204,145 7.013,146 17.466,147 -0.149,148 0.032,149 0.692,150 37.389,151 0.812,152 6.657,153 3.737,154 0.647,155 34.951,156 68.386,157 1,158 0.1,159 19.917,160 22.783,161 28.094,162 3.734,163 11.176,164 0.964,166 127.603,167 12.383,168 2.387,169 2.387,170 0.822,171 35.301,172 16.285,173 1.737,175 6.266,176 7.766,177 7.766,178 0.703,179 5.388,181 81.25,182 8.336,183 0.848,184 5.339,185 1.07,186 2.29,187 30.018,188 563.342,189 1,190 6.349,191 3.213,192 4.359,194 12.911,195 2.177,196 -0.338,197 7.802,198 3.358,199 27.35,200 24.263,201 529,202 1.109,203 0.894,204 1.784,205 2.051,207 2.893,208 0.948,209 15.13,210 0.005,211 5.1}
{0 CHEMBL105442,1 3,4 1,5 4.034,6 0.443,8 7.211,9 4.211,10 4.211,11 4.211,12 0.118,13 0.074,14 3.167,15 3.167,16 5.167,17 3.167,18 10.87,19 10.87,20 10.87,21 0.189,22 5.489,23 6.732,24 6.732,27 4.52,28 4.52,29 1,31 18.978,32 3.925,33 1.055,35 -0.081,36 7.086,38 20.421,39 0.086,40 5.183,41 21.811,42 2.036,49 0.725,50 1.474,52 1,53 8.09,55 1.488,56 0.148,57 1,59 16.152,60 17.615,61 47.381,62 11.049,63 18.175,64 4.304,65 2.095,66 2.095,68 1.975,69 0.289,70 1,71 4.002,72 31.082,73 24.038,74 1.051,75 4.265,76 6.586,77 9.57,78 28.735,79 1.055,80 41.068,81 4.369,82 4.234,84 6.612,85 5.14,86 -0.033,87 4.191,88 14.839,89 3.862,90 3.862,91 4.133,92 4.133,94 10.695,95 13.332,97 0.035,98 0.467,100 4.277,102 5.063,103 0.776,104 39.149,105 26.348,106 0.516,107 0.989,108 41.529,109 3.697,110 1,112 2.015,115 18,118 1.085,119 0.79,120 0.891,121 7.7,122 1.623,123 12.113,124 0.106,125 3,126 15,127 4.027,129 13.855,130 56.782,131 19.4,132 6.235,133 0.005,134 4.29,135 0.951,136 1.93,137 17.536,138 0.16,140 2.022,141 1,143 1.741,145 5.966,146 16.425,147 -0.043,148 0.12,149 0.6,150 35.83,151 0.891,152 5.809,153 3.788,154 0.63,155 33.464,156 67.312,158 0.146,159 13.5,160 21.633,161 27.074,162 3.775,163 10.52,164 0.351,166 84.187,167 11.826,168 1.829,169 1.829,170 0.942,172 15.3,173 1.379,175 5.907,176 7.387,177 7.387,178 0.719,179 5.038,181 66.898,182 6.015,183 1.243,184 4.887,185 -0.117,186 1.487,187 28.938,188 439.453,190 5.636,191 2.735,192 3.317,194 12.364,195 1.985,196 -0.663,197 6.773,198 2.738,199 18.668,200 23.362,201 412,202 0.308,203 0.713,204 1.429,205 1.912,206 39.149,207 2.638,208 0.308,209 14.21,210 0.011,211 5}
{0 CHEMBL1081312,1 7,2 2,4 0.6,5 4.042,6 0.422,7 2,8 7.738,9 4.738,10 4.738,11 4.738,12 0.104,13 0.064,14 3.349,15 3.349,16 5.349,17 3.349,18 12.147,19 12.147,20 12.147,21 0.165,22 5.668,23 7.051,24 7.051,26 4,27 4.766,28 4.766,29 1.174,30 0.174,31 20.516,32 4.062,33 1.045,35 0.091,36 7.803,38 22.058,39 0.108,40 5.387,41 23.586,42 2.041,44 4,45 4,49 0.688,50 1.541,52 2,55 1.543,56 0.002,57 3,59 17.452,60 19.004,61 60.897,63 19.687,64 5.268,68 1.976,69 0.263,71 4.173,72 32.52,73 25.12,74 0.96,75 4.64,76 8.22,78 30.05,79 1.138,80 93.992,81 5.328,82 4.682,86 -0.037,88 15.973,89 4.353,90 4.353,91 4.312,92 4.312,94 4.149,95 14.392,96 1,97 -0.077,98 0.738,99 3.55,100 5.081,102 5.201,104 67.02,105 27.562,106 0.471,107 1.255,108 30.081,112 2.262,114 160.199,115 24,117 17.992,118 0.785,119 0.726,120 0.834,121 8.224,122 1.522,123 12.989,124 0.235,125 5,126 27,127 4.219,128 3,129 5.845,131 20.243,132 7.89,133 0.006,134 5.384,135 0.864,136 1.924,137 18.292,138 0.212,139 3.111,140 2.021,142 1,143 2.11,145 7.362,146 17.114,147 0.1,148 0.203,149 0.958,150 37.491,151 0.834,152 6.837,153 3.677,154 0.708,155 35.008,156 27.997,158 0.044,159 11,160 22.624,161 27.695,162 3.669,163 11.326,164 1.114,166 71.557,167 12.288,168 1.552,169 1.552,170 0.9,172 15.928,173 1.532,174 1,175 5.509,176 7.634,177 7.634,178 0.671,179 5.079,180 1,181 49.5,182 3.068,183 1.1,184 4.519,185 0.372,186 1.451,187 29.608,188 407.791,190 6.355,191 2.642,192 2.121,194 12.792,195 1.41,197 8.651,198 2.488,199 13.937,200 23.885,201 386,202 0.537,203 0.857,204 1.59,205 1.898,207 2.038,208 0.537,209 14.768,210 0.002,211 5.3}
{0 CHEMBL1082440,1 4,2 1,4 0.667,5 4.154,6 0.438,8 7.908,9 4.908,10 4.908,11 4.908,12 0.112,13 0.071,14 3.595,15 3.595,16 5.595,17 3.595,18 14.252,19 14.252,20 14.252,21 0.172,22 5.957,23 7.789,24 7.789,26 2,27 5.006,28 5.006,29 1.118,30 0.118,31 20.828,32 4.101,33 1.254,35 -0.347,36 5.094,38 22.405,39 0.108,40 5.603,41 23.976,42 2.148,44 1,45 1,49 1.267,50 1.499,55 1.499,56 -0.021,59 17.688,60 19.267,61 52.247,63 22.854,64 4.431,65 0.4,66 0.4,68 2.12,69 0.281,71 4.173,72 34.558,73 26.625,74 1.058,75 4.565,76 7.161,78 31.912,79 0.761,80 84.641,81 4.477,82 4.369,84 0.003,85 0.016,86 -0.27,87 0.8,88 16.147,89 4.265,90 4.265,91 4.525,92 4.525,94 4.749,95 14.555,97 -0.076,98 0.863,99 1.642,100 4.419,102 5.325,103 0.4,104 22.593,105 29.257,106 0.486,107 1.08,108 34.076,109 0.097,111 2,112 2.032,113 2,115 18,117 4.16,118 1.211,119 1.035,120 0.87,121 8.281,122 1.764,123 13.061,124 -0.069,125 3,126 19,127 4.169,129 10.621,131 21.367,132 6.815,133 0.068,134 4.317,135 1.133,136 2.091,137 19.255,138 0.203,140 2.168,143 3.466,145 6.517,146 17.99,147 0.058,148 -0.042,149 0.773,150 39.864,151 0.87,152 6.135,153 3.504,154 0.636,155 37.212,156 46.67,158 0.044,159 11.75,160 23.966,161 28.864,162 3.46,163 11.426,164 1.441,166 38.311,167 12.035,168 1.585,169 1.585,170 0.916,171 17.65,172 16.723,173 1.554,175 6.155,176 5.706,177 5.706,178 0.716,179 4.825,181 50.417,182 4.175,183 1.508,184 4.075,185 -0.48,186 1.539,187 30.897,188 354.758,189 1,190 5.889,191 2.788,192 3,194 12.545,195 1.275,197 6.995,198 2.557,199 15.417,200 24.81,201 332,202 0.454,203 1.445,204 1.631,205 2.089,207 1.907,208 0.454,209 15.467,210 -0.258,211 5}
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{0 CHEMBL2017327,1 8,2 2,4 0.6,5 4.16,6 0.428,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.107,13 0.066,14 3.307,15 3.307,16 5.307,17 3.307,18 11.776,19 11.776,20 11.776,21 0.168,22 5.536,23 6.947,24 6.947,25 1,26 4,27 4.773,28 4.773,29 1.167,30 0.167,31 20.623,32 4.135,33 1.212,34 1,35 -0.134,36 7.168,38 22.194,39 0.108,40 5.372,41 23.749,42 2.134,44 3,45 3,49 0.906,50 1.511,51 1,52 2,55 1.508,56 -0.003,59 17.512,60 19.089,61 92.935,63 19.466,64 5.273,65 0.4,66 0.4,68 2.107,69 0.267,71 4.18,72 32.166,73 24.872,74 1.144,75 4.393,76 8.544,78 29.734,79 1.063,80 70.624,81 5.366,82 4.682,84 0.001,85 0.008,86 -0.164,87 0.8,88 16.022,89 4.02,90 4.02,91 4.275,92 4.275,94 4.349,95 14.416,97 -0.085,98 0.665,99 4.331,100 5.081,101 1,102 5.206,104 50.234,105 27.275,106 0.493,107 1.134,108 31.83,109 0.05,112 2.277,114 70.498,115 23,117 13.45,118 1.039,119 0.885,120 0.844,121 8.214,122 1.285,123 13.024,124 0.003,125 5,126 28,127 4.198,128 2,130 31.278,131 20.056,132 8.109,133 0.003,134 5.412,135 0.851,136 2.065,137 18.084,138 0.208,139 2.777,140 2.129,143 2.567,144 1,145 7.556,146 16.918,147 0.055,148 0.008,149 0.96,150 37.068,151 0.871,152 6.981,153 3.739,154 0.66,155 34.622,156 24.685,158 0.071,159 11.167,160 22.397,161 27.533,162 3.71,163 11.329,164 1.034,165 1,166 107.097,167 12.213,168 1.622,169 1.622,170 0.93,172 15.74,173 1.505,175 5.504,176 6.998,177 6.998,178 0.666,179 5.184,181 51.167,182 3.458,183 1.063,184 4.47,185 0.577,186 1.522,187 29.436,188 443.585,189 1,190 6.479,191 2.749,192 2.236,193 1.689,194 12.722,195 1.378,197 8.917,198 2.564,199 14.554,200 23.742,201 420,202 0.368,203 0.874,204 1.523,205 2.049,207 2.118,208 0.211,209 14.594,210 -0.147,211 7.796}
{0 CHEMBL2017328,1 8,2 2,4 0.6,5 4.161,6 0.427,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.106,13 0.066,14 3.308,15 3.308,16 5.308,17 3.308,18 11.777,19 11.777,20 11.777,21 0.168,22 5.546,23 6.947,24 6.947,25 1,26 4,27 4.774,28 4.774,29 1.167,30 0.167,31 20.648,32 4.135,33 1.223,34 1,35 -0.129,36 7.168,38 22.214,39 0.106,40 5.374,41 23.766,42 2.134,44 3,45 3,49 0.981,50 1.517,51 1,52 2,55 1.52,56 0.039,59 17.546,60 19.118,61 83.459,63 19.469,64 5.318,65 0.4,66 0.4,68 2.105,69 0.267,71 4.18,72 32.183,73 24.905,74 1.157,75 4.476,76 8.571,78 29.756,79 1.22,80 70.624,81 5.425,82 4.718,84 0.001,85 0.008,86 -0.171,87 0.8,88 16.061,89 4.023,90 4.023,91 4.276,92 4.276,94 4.351,95 14.463,97 -0.125,98 0.571,99 4.164,100 5.118,101 1,102 5.206,104 89.383,105 27.302,106 0.502,107 1.141,108 33.618,109 0.05,112 2.241,114 73.69,115 24,117 13.418,118 1.028,119 0.956,120 0.886,121 8.289,122 1.476,123 13.071,124 -0.08,125 5,126 28,127 4.198,128 2,129 6.424,130 31.278,131 20.106,132 8.129,133 0.001,134 5.468,135 0.861,136 2.065,137 18.142,138 0.206,139 2.767,140 2.128,143 2.703,144 1,145 7.573,146 16.981,147 0.037,148 -0.084,149 0.923,150 37.08,151 0.908,152 7.005,153 3.739,154 0.663,155 34.636,156 28.574,158 0.071,159 12,160 22.437,161 27.607,162 3.71,163 11.39,164 0.951,165 1,166 101.122,167 12.268,168 1.63,169 1.63,170 0.976,172 15.809,173 1.505,175 5.567,176 7.683,177 7.683,178 0.673,179 5.32,181 54.944,182 3.84,183 1.219,184 4.506,185 0.577,186 1.523,187 29.505,188 481.028,189 1,190 6.502,191 2.763,192 2.345,193 1.652,194 12.777,195 1.489,197 8.945,198 2.568,199 15.737,200 23.826,201 455,202 0.125,203 1.093,204 1.523,205 2.049,206 39.149,207 2.204,209 14.667,210 -0.145,211 8.398}
{0 CHEMBL2017329,1 8,2 2,4 0.6,5 4.13,6 0.427,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.106,13 0.066,14 3.308,15 3.308,16 5.308,17 3.308,18 11.777,19 11.777,20 11.777,21 0.168,22 5.546,23 6.947,24 6.947,25 1,26 4,27 4.774,28 4.774,29 1.167,30 0.167,31 20.648,32 4.11,33 1.253,34 2,35 -0.09,36 7.168,38 22.214,39 0.106,40 5.384,41 23.766,42 2.127,44 4,45 4,49 1.062,50 1.517,51 1,52 2,55 1.519,56 0.067,59 17.546,60 19.118,61 66.334,63 19.469,64 5.318,65 0.4,66 0.4,68 2.085,69 0.267,71 4.169,72 32.183,73 24.905,74 1.334,75 4.476,76 8.571,78 29.756,79 1.415,80 106.401,81 5.425,82 4.718,84 0.001,85 0.008,86 -0.18,87 0.8,88 16.061,89 4.023,90 4.023,91 4.267,92 4.267,94 4.35,95 14.463,97 -0.243,98 0.565,99 3.712,100 5.118,101 1,102 5.176,104 106.168,105 27.302,106 0.498,107 0.998,108 33.618,109 0.05,112 2.241,114 73.69,115 24,117 17.822,118 1.016,119 0.948,120 0.883,121 8.289,122 1.476,123 13.071,124 -0.108,125 5,126 28,127 4.191,128 2,129 6.424,130 31.278,131 20.106,132 8.129,133 0.027,134 5.468,135 0.797,136 2.054,137 18.142,138 0.206,139 2.755,140 2.12,143 2.574,145 7.573,146 16.981,147 0.056,148 -0.065,149 0.923,150 37.08,151 0.905,152 7.005,153 3.688,154 0.683,155 34.636,156 29.069,158 0.073,159 12,160 22.437,161 27.607,162 3.674,163 11.39,164 1.01,165 1,166 81.423,167 12.268,168 1.63,169 1.63,170 0.975,172 15.809,173 1.478,175 5.561,176 7.683,177 7.683,178 0.673,179 5.32,181 55.944,182 3.804,183 1.219,184 4.506,185 0.577,186 1.536,187 29.505,188 497.257,189 1,190 6.502,191 2.756,192 2.345,193 1.579,194 12.777,195 1.489,197 8.945,198 2.575,199 15.677,200 23.826,201 469,202 0.129,203 1.134,204 1.507,205 2.039,206 39.149,207 2.204,209 14.667,210 -0.214,211 8.097}
{0 CHEMBL2017330,1 8,2 2,4 0.6,5 4.092,6 0.428,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.107,13 0.066,14 3.307,15 3.307,16 5.307,17 3.307,18 11.776,19 11.776,20 11.776,21 0.168,22 5.536,23 6.947,24 6.947,25 2,26 3,27 4.773,28 4.773,29 1.167,30 0.167,31 20.623,32 4.112,33 1.166,34 1,35 -0.042,36 7.168,38 22.194,39 0.108,40 5.333,41 23.749,42 2.183,44 3,45 3,49 0.922,50 1.511,51 1,52 2,55 1.51,56 0.008,59 17.512,60 19.089,61 103.81,63 19.466,64 5.273,65 0.4,66 0.4,68 2.102,69 0.267,71 4.215,72 32.166,73 24.872,74 1.122,75 4.393,76 8.544,78 29.734,79 1.159,80 70.624,81 5.366,82 4.682,84 0.001,85 0.008,86 -0.103,87 0.8,88 16.022,89 4.02,90 4.02,91 4.261,92 4.261,94 4.192,95 14.416,97 -0.128,98 0.675,99 2.883,100 5.081,101 1,102 5.158,104 50.234,105 27.275,106 0.476,107 1.051,108 31.83,109 0.05,112 2.277,114 70.498,115 23,117 13.395,118 0.939,119 0.881,120 0.839,121 8.214,122 1.285,123 13.024,124 -0.008,125 5,126 28,127 4.255,128 2,131 20.056,132 8.109,133 0.012,134 5.412,135 0.894,136 2.054,137 18.084,138 0.208,139 2.768,140 2.16,143 2.017,145 7.556,146 16.918,147 0.034,148 0.015,149 0.96,150 37.068,151 0.875,152 6.981,153 3.696,154 0.69,155 34.622,156 23.869,158 0.07,159 11.167,160 22.397,161 27.533,162 3.711,163 11.329,164 1.018,165 1,166 116.368,167 12.213,168 1.622,169 1.622,170 0.922,172 15.74,173 1.538,175 5.55,176 6.998,177 6.998,178 0.666,179 5.184,181 51.667,182 3.251,183 1.181,184 4.47,185 0.577,186 1.568,187 29.436,188 432.41,189 1,190 6.479,191 2.751,192 2.236,194 12.722,195 1.378,197 8.917,198 2.59,199 14.198,200 23.742,201 410,202 0.41,203 0.902,204 1.57,205 2.023,207 2.118,208 0.205,209 14.594,210 -0.082,211 7.854}
{0 CHEMBL2017331,1 8,2 2,4 0.6,5 4.093,6 0.427,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.106,13 0.066,14 3.308,15 3.308,16 5.308,17 3.308,18 11.777,19 11.777,20 11.777,21 0.168,22 5.546,23 6.947,24 6.947,25 2,26 3,27 4.774,28 4.774,29 1.167,30 0.167,31 20.648,32 4.112,33 1.166,34 1,35 -0.033,36 7.168,38 22.214,39 0.106,40 5.335,41 23.766,42 2.183,44 3,45 3,49 0.991,50 1.517,51 1,52 2,55 1.522,56 0.036,59 17.546,60 19.118,61 94.334,63 19.469,64 5.318,65 0.4,66 0.4,68 2.1,69 0.267,71 4.215,72 32.183,73 24.905,74 1.115,75 4.476,76 8.571,78 29.756,79 1.26,80 70.624,81 5.425,82 4.718,84 0.001,85 0.008,86 -0.093,87 0.8,88 16.061,89 4.023,90 4.023,91 4.262,92 4.262,94 4.196,95 14.463,97 -0.117,98 0.54,99 2.756,100 5.118,101 1,102 5.159,104 89.383,105 27.302,106 0.485,107 1.054,108 33.618,109 0.05,112 2.241,114 73.69,115 24,117 13.363,118 0.925,119 0.942,120 0.88,121 8.289,122 1.476,123 13.071,124 -0.08,125 5,126 28,127 4.255,128 2,129 6.424,131 20.106,132 8.129,133 0.018,134 5.468,135 0.863,136 2.054,137 18.142,138 0.206,139 2.758,140 2.159,143 2.157,145 7.573,146 16.981,147 0.038,148 -0.064,149 0.923,150 37.08,151 0.91,152 7.005,153 3.696,154 0.692,155 34.636,156 27.711,158 0.07,159 12,160 22.437,161 27.607,162 3.711,163 11.39,164 0.891,165 1,166 110.393,167 12.268,168 1.63,169 1.63,170 0.967,172 15.809,173 1.538,175 5.609,176 7.683,177 7.683,178 0.673,179 5.32,181 55.444,182 3.625,183 1.289,184 4.506,185 0.577,186 1.569,187 29.505,188 469.853,189 1,190 6.502,191 2.766,192 2.345,194 12.777,195 1.489,197 8.945,198 2.595,199 15.378,200 23.826,201 445,202 0.173,203 1.126,204 1.57,205 2.023,206 39.149,207 2.204,209 14.667,210 -0.054,211 7.921}
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{0 CHEMBL2017350,1 8,2 2,4 0.6,5 4.163,6 0.431,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.107,13 0.066,14 3.308,15 3.308,16 5.308,17 3.308,18 11.778,19 11.778,20 11.778,21 0.168,22 5.558,23 6.947,24 6.947,25 1,26 4,27 4.774,28 4.774,29 1.167,30 0.167,31 20.651,32 4.134,33 1.219,34 1,35 -0.122,36 7.168,38 22.217,39 0.107,40 5.37,41 23.768,42 2.13,44 3,45 3,49 0.988,50 1.506,51 1,52 2,53 0.367,55 1.502,56 0.006,59 17.551,60 19.121,61 83.459,62 0.217,63 19.47,64 5.347,65 0.86,66 0.86,68 2.094,69 0.265,71 4.179,72 32.197,73 24.926,74 1.304,75 4.426,76 8.583,77 0.283,78 29.772,79 1.374,80 70.624,81 5.464,82 4.745,84 0.47,85 0.597,86 -0.196,87 1.72,88 16.065,89 4.023,90 4.023,91 4.272,92 4.272,94 4.357,95 14.468,97 -0.249,98 0.671,99 4.206,100 5.147,101 1,102 5.19,103 0.4,104 50.234,105 27.32,106 0.488,107 1.117,108 35.458,109 0.763,112 2.231,114 77.209,115 24,117 13.482,118 1.068,119 0.932,120 0.878,121 8.294,122 1.516,123 13.076,124 -0.057,125 5,126 28,127 4.197,128 2,129 6.805,130 31.278,131 20.133,132 8.138,133 0.008,134 5.521,135 0.848,136 2.06,137 18.159,138 0.211,139 2.776,140 2.125,143 2.695,144 1,145 7.586,146 16.999,147 0.033,148 -0.067,149 0.889,150 37.089,151 0.897,152 7.018,153 3.732,154 0.667,155 34.648,156 29.106,158 0.087,159 12.5,160 22.462,161 27.631,162 3.713,163 11.395,164 1.064,165 1,166 113.748,167 12.294,168 1.64,169 1.64,170 0.958,171 10.883,172 15.828,173 1.546,175 5.671,176 7.752,177 7.752,178 0.675,179 5.327,181 56.333,182 4.076,183 1.232,184 4.538,185 0.577,186 1.563,187 29.528,188 484.978,189 1,190 6.514,191 2.795,192 2.55,193 1.698,194 12.803,195 1.493,197 8.963,198 2.596,199 16.362,200 23.851,201 457,202 0.226,203 0.979,204 1.573,205 2.045,207 2.206,208 0.113,209 14.687,210 -0.213,211 8.155}
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{0 CHEMBL2017355,1 8,2 2,4 0.6,5 4.164,6 0.43,7 1,8 7.849,9 4.849,10 4.849,11 4.849,12 0.107,13 0.066,14 3.307,15 3.307,16 5.307,17 3.307,18 11.776,19 11.776,20 11.776,21 0.169,22 5.543,23 6.947,24 6.947,25 1,26 4,27 4.773,28 4.773,29 1.167,30 0.167,31 20.643,32 4.134,33 1.122,34 1,35 -0.062,36 7.168,38 22.209,39 0.107,40 5.368,41 23.761,42 2.13,44 3,45 3,49 0.976,50 1.505,51 1,52 2,53 7.797,55 1.501,56 -0.086,59 17.54,60 19.112,61 83.459,62 10.638,63 19.466,64 5.328,65 2.035,66 2.035,68 2.095,69 0.267,70 1,71 4.179,72 32.169,73 24.88,74 1.183,75 4.407,76 8.597,77 9.217,78 29.738,79 1.291,80 87.226,81 5.447,82 4.736,84 6.378,85 4.962,86 -0.055,87 4.069,88 16.056,89 4.021,90 4.021,91 4.271,92 4.271,94 4.357,95 14.457,97 -0.151,98 0.651,99 4.1,100 5.136,101 1,102 5.189,103 0.4,104 50.234,105 27.281,106 0.49,107 1.099,108 35.519,109 3.565,112 2.231,114 78.841,115 24,117 13.394,118 0.996,119 0.897,120 0.894,121 8.289,122 1.436,123 13.07,124 -0.024,125 5,126 28,127 4.197,128 2,129 6.976,130 31.278,131 20.073,132 8.143,133 -0.028,134 5.525,135 0.897,136 2.061,137 18.109,138 0.206,139 2.76,140 2.125,143 2.656,144 1,145 7.608,146 16.947,147 -0.001,148 0.004,149 0.889,150 37.069,151 0.902,152 7.039,153 3.732,154 0.657,155 34.624,156 30.981,158 0.07,159 12.5,160 22.408,161 27.554,162 3.714,163 11.385,164 1.133,165 1,166 117.408,167 12.272,168 1.921,169 1.921,170 0.99,172 15.773,173 1.548,175 5.631,176 7.48,177 7.48,178 0.675,179 5.324,181 59.333,182 3.812,183 1.13,184 4.925,185 0.577,186 1.825,187 29.454,188 489.626,189 1,190 6.538,191 2.793,192 2.55,193 1.674,194 12.782,195 1.615,197 8.998,198 2.879,199 15.929,200 23.771,201 462,202 0.051,203 0.947,204 1.576,205 2.045,207 2.403,209 14.632,210 -0.087,211 8}
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