@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2120

@attribute molecule_id {CHEMBL1160110,CHEMBL1627090,CHEMBL1627091,CHEMBL1627092,CHEMBL1627122,CHEMBL198643,CHEMBL2029015,CHEMBL2029141,CHEMBL2059241,CHEMBL2059242,CHEMBL2059243,CHEMBL2059244,CHEMBL2059245,CHEMBL2059246,CHEMBL2059247,CHEMBL2059498,CHEMBL2059499,CHEMBL2059500,CHEMBL2059501,CHEMBL2059502,CHEMBL2059503,CHEMBL2059504,CHEMBL2059505,CHEMBL2059506,CHEMBL2059507,CHEMBL2059508,CHEMBL2059509,CHEMBL2059510,CHEMBL2087895,CHEMBL2087896,CHEMBL2087904,CHEMBL2087905,CHEMBL2087906,CHEMBL2087908,CHEMBL2087909,CHEMBL2087910,CHEMBL2093120,CHEMBL2303816,CHEMBL2303817,CHEMBL2303818,CHEMBL2303819,CHEMBL258321,CHEMBL262707,CHEMBL265885,CHEMBL308715,CHEMBL382044,CHEMBL385967,CHEMBL386607,CHEMBL408602,CHEMBL410472,CHEMBL430983,CHEMBL589773,CHEMBL590010,CHEMBL590011,CHEMBL590012,CHEMBL590013,CHEMBL602113,CHEMBL602114,CHEMBL602307,CHEMBL603122,CHEMBL604366,CHEMBL604367,CHEMBL604368,CHEMBL604568,CHEMBL604569,CHEMBL604570}
@attribute ATS1s numeric
@attribute ATS3s numeric
@attribute Eta_C numeric
@attribute P_VSA_i_3 numeric
@attribute SAtot numeric
@attribute AMR numeric
@attribute ATS1p numeric
@attribute ATS1v numeric
@attribute ATS2v numeric
@attribute ATS3p numeric
@attribute ATSC2p numeric
@attribute ATSC3p numeric
@attribute ATSC4i 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.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.ed. numeric
@attribute CID numeric
@attribute Eig12_AEA.bo. numeric
@attribute Eig12_AEA.ri. numeric
@attribute Eig12_EA numeric
@attribute Eig12_EA.bo. numeric
@attribute Eig12_EA.ri. numeric
@attribute GMTI numeric
@attribute IVDM numeric
@attribute Psi_i_0 numeric
@attribute Psi_i_1 numeric
@attribute SM06_AEA.dm. numeric
@attribute SNar numeric
@attribute Sp numeric
@attribute SpAD_EA.ri. numeric
@attribute Sv numeric
@attribute X1 numeric
@attribute Xt numeric
@attribute P_VSA_MR_3 numeric
@attribute IDDE numeric
@attribute SsOH numeric
@attribute ATS2e numeric
@attribute ATS3m numeric
@attribute Eig03_EA numeric
@attribute Eig10_AEA.ed. numeric
@attribute Eig13_AEA.ed. numeric
@attribute Eig13_AEA.ri. numeric
@attribute Eig13_EA numeric
@attribute Eig13_EA.ed. numeric
@attribute Eig13_EA.ri. numeric
@attribute Eig14_AEA.ed. numeric
@attribute Eig14_EA.ed. numeric
@attribute Eig15_AEA.ed. numeric
@attribute GGI2 numeric
@attribute MWC05 numeric
@attribute MWC07 numeric
@attribute MWC09 numeric
@attribute Ram numeric
@attribute SM07_AEA.dm. numeric
@attribute SM08_AEA.ri. numeric
@attribute SM09_AEA.ri. numeric
@attribute SM11_AEA.bo. numeric
@attribute SMTI numeric
@attribute SRW10 numeric
@attribute TPC numeric
@attribute Wap numeric
@attribute ATS5i numeric
@attribute ATS2m numeric
@attribute ATS5e numeric
@attribute CENT numeric
@attribute Dz numeric
@attribute Eig14_AEA.dm. numeric
@attribute Eta_betaS numeric
@attribute Eta_epsi numeric
@attribute IDDM numeric
@attribute IDMT numeric
@attribute LPRS numeric
@attribute MW numeric
@attribute ON0 numeric
@attribute S0K numeric
@attribute S1K numeric
@attribute SMTIV numeric
@attribute SPI numeric
@attribute X0 numeric
@attribute X0sol numeric
@attribute X0v numeric
@attribute X1sol numeric
@attribute X2 numeric
@attribute X2v numeric
@attribute XMOD numeric
@attribute ATS1e numeric
@attribute ATS2p numeric
@attribute ATS3e numeric
@attribute ATS3v numeric
@attribute ATS4e numeric
@attribute ATS4i numeric
@attribute ATS4p numeric
@attribute ATS4v numeric
@attribute ATSC3i numeric
@attribute ATSC5i numeric
@attribute ATSC6i numeric
@attribute Chi0_EA.bo. numeric
@attribute CIC0 numeric
@attribute CIC1 numeric
@attribute Eig14_EA.bo. numeric
@attribute Eig15_EA.ed. numeric
@attribute Eta_C_A numeric
@attribute Eta_L numeric
@attribute MDDD numeric
@attribute MPC01 numeric
@attribute MWC01 numeric
@attribute nBO numeric
@attribute ON1 numeric
@attribute piID numeric
@attribute Se numeric
@attribute SM10_AEA.ri. numeric
@attribute SpMaxA_AEA.bo. numeric
@attribute SpMaxA_AEA.dm. numeric
@attribute SpMaxA_AEA.ed. numeric
@attribute SpMaxA_AEA.ri. numeric
@attribute SpMaxA_EA numeric
@attribute SpMaxA_EA.bo. numeric
@attribute SpMaxA_EA.ri. numeric
@attribute SpMin3_Bh.i. numeric
@attribute SpMin4_Bh.i. numeric
@attribute SRW02 numeric
@attribute UNIP numeric
@attribute VvdwMG numeric
@attribute VvdwZAZ numeric
@attribute Vx numeric
@attribute X3 numeric
@attribute X3sol numeric
@attribute X3v numeric
@attribute Eig15_EA numeric
@attribute piPC01 numeric
@attribute SCBO numeric
@attribute SM09_AEA.dm. numeric
@attribute SpAD_EA.bo. numeric
@attribute SpMax6_Bh.e. numeric
@attribute SpMin5_Bh.i. numeric
@attribute ATS1i numeric
@attribute ATS3i numeric
@attribute ATS5p numeric
@attribute ISIZ numeric
@attribute nAT numeric
@attribute nBT numeric
@attribute Si numeric
@attribute X1Kup numeric
@attribute X1MulPer numeric
@attribute ATSC3e numeric
@attribute Eig13_AEA.dm. numeric
@attribute GGI3 numeric
@attribute P_VSA_p_2 numeric
@attribute P_VSA_v_2 numeric
@attribute SAacc numeric
@attribute GGI7 numeric
@attribute MPC09 numeric
@attribute MPC10 numeric
@attribute ATS4s numeric
@attribute ATS4m numeric
@attribute ATS6e numeric
@attribute ATS7e numeric
@attribute ATSC1p numeric
@attribute ATSC5p numeric
@attribute ATSC6m numeric
@attribute BBI numeric
@attribute BID numeric
@attribute Chi0_EA.dm. numeric
@attribute Chi1_EA.bo. numeric
@attribute Eig03_AEA.ri. numeric
@attribute Eig04_EA numeric
@attribute Eig10_AEA.ri. numeric
@attribute Eig10_EA numeric
@attribute Eig10_EA.ed. numeric
@attribute pXC50 numeric

@data
{1 5.759,2 6.711,3 70.32,4 939.882,5 972.161,6 151.739,7 3.926,8 3.991,9 4.346,10 4.456,11 14.158,12 18.758,13 2.247,14 30.569,15 30.569,16 30.569,17 30.569,18 30.569,19 16.571,20 31.14,21 27.273,22 27.273,23 27.273,24 27.273,25 27.273,26 8.089,27 4.658,28 3.314,29 3.231,30 2.258,31 2.32,32 2.188,33 36784,34 5.545,35 33.568,36 28.441,37 2.258,38 30.276,39 50.317,40 83.255,41 52.407,42 23.668,43 0.182,44 397.041,45 4.939,46 74.576,47 5.236,48 4.92,49 3.147,50 6.259,51 5.309,52 2.916,53 1.975,54 6.402,55 1.845,56 5.191,57 5.697,58 4.123,59 6.667,60 8.293,61 10.14,62 12.005,63 26,64 1.975,65 6.402,66 5.697,67 3.147,68 38796,69 11.021,70 8.235,71 34817,72 5.897,73 5.038,74 5.868,75 6896,76 141,77 2.515,78 38,79 72.433,80 5.73,81 103314,82 318.443,83 964.93,84 35.417,85 294.764,86 49.173,87 105724,88 50.316,89 42.311,90 44.311,91 31.529,92 31.083,93 30.297,94 19.471,95 235.248,96 4.585,97 4.211,98 5.401,99 4.474,100 5.595,101 5.656,102 4.664,103 4.7,104 1.832,105 2.678,106 2.995,107 27.556,108 4.469,109 2.991,110 1.776,111 2.724,112 1.302,113 12.286,114 59.933,115 4.025,116 4.025,117 55,118 10.458,119 8.752,120 88.015,121 2.724,122 0.086,123 0.092,124 0.141,125 0.084,126 0.066,127 0.081,128 0.064,129 1.729,130 1.655,131 4.71,132 243,133 341.608,134 646.89,135 825.282,136 13.9,137 17.334,138 10.28,139 0.873,140 4.277,141 71,142 0.873,143 108.537,144 3.86,145 1.629,146 4.53,147 5.477,148 4.846,149 490.261,150 78,151 79,152 89.253,153 12.837,154 11.966,155 5.087,156 2.647,157 5.549,158 751.544,159 751.544,160 751.544,161 3.174,162 5.878,163 5.996,164 6.928,165 5.319,166 5.958,167 6.087,168 10.546,169 30.507,170 101.35,171 91,172 4.01,173 32.316,174 22.201,175 4.12,176 3.129,177 3.831,178 2.861,179 9.511,180 6.131}
{0 CHEMBL1627090,1 5.641,2 6.505,3 57.896,4 796.507,5 854.275,6 133.894,7 3.769,8 3.853,9 4.187,10 4.32,11 11.04,12 15.146,13 1.935,14 27.657,15 27.657,16 27.657,17 27.657,18 27.657,19 15.314,20 28.354,21 23.059,22 23.059,23 23.059,24 23.059,25 23.059,26 7.084,27 4.508,28 2.267,29 2.123,30 1.241,31 1.257,32 1.084,33 25603,34 5.347,35 29.338,36 23.847,37 1.241,38 26.929,39 45.715,40 68.237,41 46.895,42 20.771,43 0.193,44 304.207,45 4.806,46 46.163,47 5.152,48 4.748,49 3.108,50 5.362,51 3.965,52 1.952,53 1.08,54 2.676,55 0.932,56 3.757,57 2.095,58 3.665,59 5.556,60 8.082,61 9.891,62 11.711,63 20,64 1.08,65 2.676,66 2.095,67 3.108,68 26928,69 10.798,70 7.985,71 27944,72 5.846,73 4.79,74 5.758,75 4792,76 118,77 2.208,78 32.75,79 61.867,80 5.497,81 67961,82 261.513,83 784.78,84 29.083,85 244.084,86 41.353,87 67850,88 39.778,89 35.466,90 36.716,91 27.121,92 25.405,93 23.448,94 14.039,95 188.254,96 4.5,97 4.048,98 5.266,99 4.35,100 5.503,101 5.597,102 4.514,103 4.553,104 1.591,105 2.205,106 2.389,107 25.774,108 4.419,109 3.135,110 0.901,111 1.774,112 1.259,113 11.19,114 49.819,115 3.871,116 3.871,117 47,118 9.597,119 8.376,120 81.262,121 1.774,122 0.099,123 0.107,124 0.147,125 0.092,126 0.071,127 0.094,128 0.068,129 1.621,130 1.617,131 4.554,132 196,133 299.426,134 564.43,135 722.359,136 12.949,137 15.116,138 7.975,139 0.673,140 4.06,141 57,142 0.673,143 85.359,144 3.74,145 1.573,146 4.487,147 5.347,148 4.646,149 459.5,150 74,151 75,152 84.857,153 11.537,154 10.926,155 3.855,156 2.288,157 4,158 525.772,159 525.772,160 525.772,161 2.049,162 5.602,163 5.69,164 6.727,165 5.05,166 5.779,167 5.879,168 8.163,169 22.361,170 94.024,171 73,172 3.854,173 31.625,174 19.88,175 4.099,176 3.106,177 3.038,178 2.115,179 6.632,180 4.32}
{0 CHEMBL1627091,1 5.548,2 6.53,3 48.143,4 739.976,5 768.342,6 114.131,7 3.624,8 3.716,9 4.069,10 4.187,11 9.568,12 13.204,13 1.59,14 23.978,15 23.978,16 23.978,17 23.978,18 23.978,19 13.212,20 24.385,21 20.113,22 20.113,23 20.113,24 20.113,25 20.113,26 6.165,27 4.37,28 1.948,29 1.814,30 0.913,31 0.929,32 0.813,33 17629,34 5.144,35 25.336,36 20.995,37 0.913,38 23.463,39 39.181,40 59.939,41 40.51,42 18.049,43 0.206,44 362.616,45 4.384,46 66.196,47 4.998,48 4.641,49 3.108,50 5.248,51 3.665,52 1.533,53 0.665,54 1.674,55 0.57,56 3.302,57 1.168,58 3.272,59 5.111,60 7.959,61 9.769,62 11.589,63 18,64 0.665,65 1.674,66 1.168,67 3.108,68 18580,69 10.684,70 7.682,71 19230,72 5.65,73 4.647,74 5.57,75 3408,76 103,77 1.868,78 28.25,79 53.9,80 5.296,81 44772.2,82 217.997,83 676.65,84 25.333,85 204.877,86 35.456,87 46904,88 34.061,89 30.845,90 31.845,91 22.749,92 21.756,93 20.331,94 11.999,95 159.929,96 4.363,97 3.932,98 5.19,99 4.226,100 5.372,101 5.467,102 4.333,103 4.384,104 1.382,105 1.74,106 1.852,107 22.471,108 4.222,109 2.78,110 0.542,111 0.966,112 1.204,113 10.041,114 39.14,115 3.738,116 3.738,117 41,118 8.306,119 8.035,120 70.437,121 0.966,122 0.114,123 0.123,124 0.169,125 0.105,126 0.081,127 0.108,128 0.078,129 1.621,130 1.573,131 4.419,132 152,133 257.121,134 484.95,135 619.136,136 11.809,137 13.528,138 6.849,139 0.399,140 3.912,141 49,142 0.399,143 73.767,144 3.674,145 1.549,146 4.353,147 5.283,148 4.426,149 384,150 64,151 65,152 73.479,153 10.096,154 9.694,155 3.73,156 2.097,157 3.75,158 539.867,159 539.867,160 539.867,161 1.778,162 5.361,163 5.407,164 6.694,165 4.906,166 5.558,167 5.644,168 6.816,169 17.756,170 74.139,171 64,172 3.718,173 24.791,174 17.577,175 4.099,176 3.1,177 2.938,178 1.997,179 6.152,180 4.111}
{0 CHEMBL1627092,1 5.615,2 6.577,3 53.283,4 789.247,5 825.249,6 124.391,7 3.701,8 3.795,9 4.14,10 4.247,11 10.404,12 14.376,13 1.702,14 25.917,15 25.917,16 25.917,17 25.917,18 25.917,19 14.243,20 26.337,21 22.163,22 22.163,23 22.163,24 22.163,25 22.163,26 6.775,27 4.462,28 2.201,29 2.062,30 1.165,31 1.186,32 1.033,33 23141,34 5.275,35 27.671,36 22.872,37 1.165,38 25.542,39 42.192,40 66.478,41 43.842,42 19.695,43 0.198,44 367.574,45 4.737,46 66.095,47 5.074,48 4.71,49 3.108,50 5.329,51 3.929,52 1.859,53 0.959,54 2.558,55 0.853,56 3.688,57 1.85,58 3.401,59 5.556,60 8.039,61 9.841,62 11.656,63 20,64 0.959,65 2.558,66 1.85,67 3.108,68 24326,69 10.762,70 7.89,71 25208,72 5.702,73 4.769,74 5.631,75 4398,76 114,77 2.199,78 31.25,79 59.267,80 5.431,81 60444.6,82 247.51,83 756.72,84 28.083,85 230.215,86 39.361,87 63168,88 38.634,89 34.052,90 35.302,91 25.199,92 24.329,93 23.022,94 13.62,95 180.722,96 4.434,97 3.991,98 5.234,99 4.285,100 5.43,101 5.519,102 4.398,103 4.449,104 1.47,105 1.886,106 2.032,107 24.034,108 4.294,109 2.87,110 0.703,111 1.333,112 1.211,113 10.629,114 47.502,115 3.829,116 3.829,117 45,118 8.931,119 8.296,120 75.495,121 1.333,122 0.104,123 0.112,124 0.154,125 0.096,126 0.074,127 0.099,128 0.071,129 1.621,130 1.616,131 4.511,132 183,133 280.241,134 529.83,135 675.548,136 12.549,137 14.716,138 7.484,139 0.576,140 4.025,141 55,142 0.576,143 83.121,144 3.73,145 1.573,146 4.409,147 5.318,148 4.504,149 413.947,150 68,151 69,152 78.027,153 10.818,154 10.316,155 4.035,156 2.284,157 3.875,158 589.139,159 589.139,160 589.139,161 1.955,162 5.517,163 5.583,164 6.746,165 4.984,166 5.635,167 5.747,168 7.621,169 19.646,170 77.041,171 71,172 3.811,173 27.311,174 18.985,175 4.099,176 3.106,177 3.006,178 2.078,179 6.525,180 4.662}
{0 CHEMBL1627122,1 6.596,2 7.508,3 232.862,4 2083.71,5 2160.3,6 340.89,7 4.701,8 4.798,9 5.148,10 5.268,11 29.824,12 41.8,13 5.096,14 71.688,15 71.688,16 71.688,17 71.688,18 71.688,19 39.212,20 72.763,21 63.513,22 63.513,23 63.513,24 63.513,25 63.513,26 19.167,27 5.495,28 4.622,29 4.094,30 3.101,31 4.423,32 3.077,33 353650,34 6.762,35 77.278,36 64.919,37 3.101,38 72.52,39 113.599,40 193.634,41 119.181,42 54.966,43 0.117,44 942.448,45 6.169,46 178.439,47 6.073,48 5.771,49 3.341,50 6.486,51 6.397,52 4.091,53 3.098,54 9.963,55 3.076,56 6.397,57 9.963,58 6.397,59 14.222,60 9.118,61 10.946,62 12.789,63 59,64 3.098,65 9.963,66 9.963,67 3.341,68 357086,69 11.841,70 11.112,71 1371980,72 6.776,73 5.863,74 6.738,75 60026,76 324.667,77 5.025,78 89.75,79 165.8,80 6.931,81 1139140,82 900.196,83 2189.92,84 79.083,85 826.32,86 112.406,87 930276,88 124.141,89 95.854,90 100.104,91 71.043,92 70.721,93 68.354,94 40.83,95 532.678,96 5.413,97 4.982,98 6.215,99 5.303,100 6.435,101 6.491,102 5.488,103 5.544,104 4.102,105 6.07,106 7.089,107 65.455,108 5.635,109 4.219,110 4.423,111 9.963,112 1.878,113 28.608,114 211.663,115 4.86,116 4.86,117 128,118 24.181,119 11.598,120 200.256,121 9.963,122 0.037,123 0.039,124 0.054,125 0.034,126 0.026,127 0.035,128 0.025,129 1.813,130 1.785,131 5.549,132 961,133 761.308,134 1458.58,135 1849.35,136 33.411,137 40.748,138 21.603,139 3.098,140 5.088,141 161,142 3.098,143 246.026,144 3.873,145 1.76,146 5.359,147 6.283,148 5.667,149 1321.77,150 177,151 181,152 202.778,153 29.451,154 27.886,155 11.684,156 5.025,157 10.688,158 1671.72,159 1671.72,160 1671.72,161 9.283,162 7.007,163 7.21,164 7.752,165 6.141,166 6.831,167 6.991,168 22.832,169 65.584,170 226.952,171 208,172 4.829,173 76.267,174 52.999,175 4.301,176 3.308,177 4.119,178 3.13,179 10.279,180 6.62}
{0 CHEMBL198643,1 6.134,2 7.367,3 115.1,4 1405.03,5 1435.45,6 202.605,7 4.276,8 4.323,9 4.744,10 4.918,11 19.206,12 24.245,13 3.13,14 42.584,15 42.584,16 42.584,17 42.584,18 42.584,19 24.425,20 43.51,21 32.947,22 32.947,23 32.947,24 32.947,25 32.947,26 11.001,27 4.863,28 3.115,29 3.046,30 2.115,31 2.115,32 1.953,33 85422,34 5.89,35 44.033,36 37.9,37 2.115,38 42.715,39 75.705,40 93.556,41 74.496,42 30.558,43 0.153,44 792.932,45 5.75,46 169.973,47 5.635,48 5.185,49 3.173,50 5.783,51 5.272,52 2.992,53 2.061,54 6.255,55 1.906,56 5.241,57 6.11,58 5.167,59 9.333,60 8.468,61 10.274,62 12.088,63 25,64 2.061,65 6.255,66 6.11,67 3.173,68 83651,69 11.17,70 9.764,71 334406,72 6.347,73 4.896,74 6.163,75 12076,76 154,77 2.482,78 43,79 85.133,80 5.967,81 217069,82 411.354,83 941.06,84 36.333,85 382,86 53.935,87 149243,88 48.765,89 46.99,90 46.99,91 35.157,92 30.558,93 26.779,94 16.565,95 201.492,96 5.009,97 4.709,98 6.043,99 4.943,100 6.126,101 6.305,102 4.966,103 4.977,104 2.982,105 3.292,106 3.577,107 42.584,108 5.573,109 4.445,110 1.96,111 5.874,112 1.798,113 21.918,114 111.773,115 4.234,116 4.234,117 68,118 14.639,119 9.764,120 136.552,121 5.874,122 0.063,123 0.054,124 0.1,125 0.062,126 0.048,127 0.048,128 0.045,129 1.748,130 1.724,131 4.92,132 444,133 442.215,134 832.7,135 1070.76,136 24.641,137 24.641,138 12.084,139 1.872,140 4.234,141 68,142 1.872,143 100.095,144 3.76,145 1.7,146 5.092,147 6.208,148 5.014,149 929.86,150 132,151 136,152 151.561,153 20.978,154 20.986,155 5.889,156 2.547,157 6.563,158 792.932,159 792.932,160 792.932,161 2.363,162 5.981,163 6.1,164 7.391,165 5.148,166 6.199,167 6.299,168 12.291,169 26.906,170 124.112,171 97,172 4.176,173 37.849,174 32.947,175 4.122,176 3.118,177 3.278,178 2.32,179 7.531,180 9.842}
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