@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5406

@attribute molecule_id {CHEMBL1162995,CHEMBL1802457,CHEMBL1802458,CHEMBL1802459,CHEMBL1802460,CHEMBL1802461,CHEMBL1802462,CHEMBL1802465,CHEMBL1802466,CHEMBL1802467,CHEMBL2047477,CHEMBL2169918,CHEMBL2171169,CHEMBL2171170,CHEMBL2171171,CHEMBL2171172,CHEMBL2171174,CHEMBL2172427,CHEMBL2204998,CHEMBL261261,CHEMBL418052,CHEMBL443244,CHEMBL452388,CHEMBL466236,CHEMBL466637,CHEMBL466638,CHEMBL466658,CHEMBL466833,CHEMBL467062,CHEMBL468502,CHEMBL468712,CHEMBL468713,CHEMBL468721,CHEMBL468926,CHEMBL468927,CHEMBL476087,CHEMBL476296,CHEMBL476331,CHEMBL476332,CHEMBL477142,CHEMBL477346,CHEMBL477347,CHEMBL477581,CHEMBL478185,CHEMBL478195,CHEMBL479037,CHEMBL479059,CHEMBL500598,CHEMBL501950,CHEMBL504582,CHEMBL507631,CHEMBL511213,CHEMBL511550,CHEMBL511888,CHEMBL511896,CHEMBL512254,CHEMBL516256,CHEMBL517366,CHEMBL517976,CHEMBL567298,CHEMBL569225,CHEMBL570550,CHEMBL571217,CHEMBL571431,CHEMBL571639,CHEMBL571640,CHEMBL571829,CHEMBL572102,CHEMBL572103,CHEMBL577498,CHEMBL584335}
@attribute C.003 numeric
@attribute Eig01_EA.dm. numeric
@attribute Eig04_AEA.bo. numeric
@attribute GMTIV numeric
@attribute MATS1s numeric
@attribute MATS4s numeric
@attribute nCrt numeric
@attribute SM05_EA.dm. numeric
@attribute SM07_EA.dm. numeric
@attribute SM09_EA.dm. numeric
@attribute SM10_EA.dm. numeric
@attribute SM11_EA.dm. numeric
@attribute SM12_EA.dm. numeric
@attribute SM13_EA.dm. numeric
@attribute SM14_EA.dm. numeric
@attribute SM15_EA.dm. numeric
@attribute SpDiam_EA.dm. numeric
@attribute SpMax_EA.dm. numeric
@attribute SsssCH numeric
@attribute ZM2Kup numeric
@attribute ZM2MulPer numeric
@attribute ZM2Per numeric
@attribute ZM2V numeric
@attribute AAC numeric
@attribute ATSC3s numeric
@attribute IC0 numeric
@attribute nCt numeric
@attribute nDB numeric
@attribute NdssC numeric
@attribute Psi_e_A numeric
@attribute Psi_i_A numeric
@attribute Psi_i_s numeric
@attribute P_VSA_m_3 numeric
@attribute P_VSA_s_6 numeric
@attribute P_VSA_v_2 numeric
@attribute PW5 numeric
@attribute SAacc numeric
@attribute SpMax2_Bh.s. numeric
@attribute SpMax3_Bh.s. numeric
@attribute SpMax4_Bh.s. numeric
@attribute SpMax5_Bh.s. numeric
@attribute SpMax6_Bh.s. numeric
@attribute ZM1Kup numeric
@attribute ZM1MulPer numeric
@attribute ZM1Per numeric
@attribute ZM1V numeric
@attribute SssCH2 numeric
@attribute MATS4e numeric
@attribute NaaNH numeric
@attribute SaaNH numeric
@attribute SM06_EA.dm. numeric
@attribute SpMAD_AEA.bo. numeric
@attribute SpMax1_Bh.i. numeric
@attribute ATSC1s numeric
@attribute ATSC8e numeric
@attribute Me numeric
@attribute nArOR numeric
@attribute SM08_EA.dm. numeric
@attribute nCIR numeric
@attribute N.067 numeric
@attribute NdO numeric
@attribute nRNHR numeric
@attribute pXC50 numeric

@data
{2 3.825,3 3.898,4 41999,5 -0.111,6 -0.116,8 6.716,9 9.396,10 12.076,11 13.418,12 14.758,13 16.1,14 17.441,15 18.783,16 20.124,17 5.335,18 3.825,19 -0.774,20 534.721,21 519.442,22 775.61,23 487,24 1.809,25 97.469,26 1.809,28 2,29 2,30 8.395,31 2.895,32 89.75,33 95.17,34 144.73,35 182.528,36 0.092,37 180.752,38 7.999,39 7.999,40 7.431,41 7.427,42 4.995,43 693.073,44 588.655,45 762.87,46 542,47 0.136,48 -0.052,51 8.079,52 1.547,53 4.105,54 35.484,55 1.136,56 1.032,58 10.739,59 3,61 2,63 4.301}
{0 CHEMBL1802457,2 1.057,3 4.147,4 45794,5 -0.113,6 -0.113,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 462.276,21 503.982,22 731.68,23 471,24 1.536,25 40.321,26 1.536,28 3,29 3,30 7.783,31 2.283,32 75.333,33 110.512,34 110.512,35 113.636,36 0.095,37 113.636,38 6.472,39 6.467,40 4.755,41 4.675,42 4.637,43 478.989,44 548.015,45 717.82,46 506,47 1.789,48 -0.075,51 1.023,52 1.516,53 4.061,54 12.668,55 0.525,56 1.003,58 1.023,59 4,61 1,63 4.987}
{0 CHEMBL1802458,2 1.057,3 4.049,4 45998,5 -0.115,6 -0.095,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 461.276,21 503.61,22 730.13,23 470,24 1.536,25 40.845,26 1.536,28 3,29 3,30 7.783,31 2.283,32 75.333,33 110.512,34 110.512,35 113.636,36 0.094,37 113.636,38 6.472,39 6.467,40 4.755,41 4.675,42 4.637,43 478.989,44 548.38,45 717.38,46 506,47 1.784,48 -0.066,51 1.023,52 1.518,53 4.06,54 12.644,55 0.595,56 1.003,58 1.023,59 4,61 1,63 4.818}
{0 CHEMBL1802459,2 1.057,3 4.02,4 46202,5 -0.115,6 -0.105,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 461.276,21 503.476,22 729.92,23 470,24 1.536,25 40.712,26 1.536,28 3,29 3,30 7.783,31 2.283,32 75.333,33 110.512,34 110.512,35 113.636,36 0.096,37 113.636,38 6.472,39 6.467,40 4.754,41 4.674,42 4.637,43 478.989,44 548.315,45 717.36,46 506,47 1.782,48 -0.068,51 1.023,52 1.517,53 4.06,54 12.644,55 0.536,56 1.003,58 1.023,59 4,61 1,63 4.924}
{0 CHEMBL1802460,2 1.057,3 4.147,4 51398,5 -0.114,6 -0.139,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 479.139,21 529.101,22 770.08,23 495,24 1.664,25 43.443,26 1.664,28 3,29 3,30 7.847,31 2.347,32 77.444,33 110.512,34 149.66,35 113.636,36 0.095,37 113.636,38 6.472,39 6.467,40 4.933,41 4.686,42 4.637,43 505.192,44 601.398,45 776.74,46 554,47 1.54,48 -0.095,51 1.023,52 1.516,53 4.055,54 14.334,55 0.718,56 1.011,58 1.023,59 4,61 1,63 4.903}
{0 CHEMBL1802461,2 1.057,3 4.049,4 52214,5 -0.115,6 -0.109,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 478.139,21 528.402,22 767.27,23 494,24 1.664,25 44.15,26 1.664,28 3,29 3,30 7.847,31 2.347,32 77.444,33 110.512,34 149.66,35 113.636,36 0.094,37 113.636,38 6.472,39 6.467,40 4.94,41 4.687,42 4.637,43 505.192,44 601.616,45 776.18,46 554,47 1.613,48 -0.084,51 1.023,52 1.518,53 4.055,54 14.334,55 0.636,56 1.011,58 1.023,59 4,61 1,63 5.092}
{0 CHEMBL1802462,2 1.057,3 4.02,4 53030,5 -0.115,6 -0.124,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 478.139,21 528.266,22 767,23 494,24 1.664,25 44.141,26 1.664,28 3,29 3,30 7.847,31 2.347,32 77.444,33 110.512,34 149.66,35 113.636,36 0.096,37 113.636,38 6.472,39 6.467,40 4.941,41 4.687,42 4.637,43 505.192,44 601.551,45 776.16,46 554,47 1.658,48 -0.097,51 1.023,52 1.517,53 4.055,54 14.334,55 0.685,56 1.011,58 1.023,59 4,61 1,63 4.914}
{0 CHEMBL1802465,2 0.995,3 3.9,4 47426,5 -0.102,6 -0.105,8 0.504,9 0.585,10 0.622,11 0.703,12 0.639,13 0.683,14 0.646,15 0.67,16 0.648,17 1.754,18 0.995,20 455.276,21 495.141,22 718.2,23 464,24 1.536,25 43.747,26 1.536,28 3,29 3,30 7.778,31 2.278,32 75.167,33 110.512,34 110.512,35 113.636,36 0.094,37 113.636,38 6.472,39 6.467,40 4.759,41 4.682,42 4.637,43 474.989,44 543.355,45 710.45,46 502,47 2.831,48 -0.066,51 0.792,52 1.508,53 4.053,54 12.707,55 0.512,56 1.003,58 0.735,59 4,61 1,63 4.83}
{0 CHEMBL1802466,2 0.995,3 3.897,4 51049,5 -0.092,6 -0.098,8 0.504,9 0.585,10 0.622,11 0.703,12 0.639,13 0.683,14 0.646,15 0.67,16 0.648,17 1.754,18 0.995,20 459.276,21 499.3,22 723.9,23 468,24 1.519,25 46.234,26 1.519,28 3,29 3,30 7.755,31 2.255,32 76.667,33 110.512,34 110.512,35 113.636,36 0.093,37 113.636,38 6.472,39 6.467,40 4.757,41 4.684,42 4.637,43 478.989,44 547.517,45 716.21,46 506,47 3.994,48 -0.071,51 0.792,52 1.5,53 4.052,54 12.313,55 0.562,56 1,58 0.735,59 4,61 1,63 4.796}
{0 CHEMBL1802467,2 1.417,3 4.137,4 54010,5 -0.098,6 -0.124,8 0.604,9 0.95,10 1.455,11 4.132,12 2.108,13 4.801,14 2.849,15 5.478,16 3.626,17 2.813,18 1.417,20 494.913,21 534.179,22 775.66,23 500,24 1.588,25 52.1,26 1.588,28 4,29 4,30 7.922,31 2.422,32 82.333,33 135.657,34 135.657,35 138.781,36 0.094,37 138.781,38 7.425,39 6.472,40 6.467,41 4.734,42 4.681,43 534.724,44 596.95,45 774.77,46 550,47 0.823,48 -0.097,51 2.856,52 1.523,53 4.051,54 15.967,55 0.599,56 1.011,58 3.478,59 4,61 2,63 4.842}
{0 CHEMBL2047477,2 1.072,3 3.935,4 26191,5 -0.066,6 -0.007,8 0.946,9 1.018,10 1.089,11 1.14,12 1.168,13 1.216,14 1.256,15 1.305,16 1.351,17 1.744,18 1.072,20 438.338,21 451.061,22 679.91,23 432,24 1.183,25 20.922,26 1.183,28 3,29 2,30 7.36,31 1.86,32 57.667,35 5.023,36 0.135,37 3.124,38 4.913,39 4.498,40 4.31,41 4.305,42 4.27,43 351.978,44 362.03,45 540.79,46 346,47 1.908,48 -0.136,51 1.059,52 1.541,53 4.224,54 9.764,55 0.153,56 0.98,58 1.083,59 14,63 4}
{0 CHEMBL2169918,2 2.374,3 3.833,4 66880,5 -0.136,6 -0.098,8 4.178,9 5.985,10 7.75,11 8.667,12 9.496,13 10.384,14 11.233,15 12.108,16 12.965,17 3.984,18 2.374,19 -4.711,20 530.673,21 537.295,22 795.1,23 505,24 1.742,25 137.506,26 1.742,28 1,29 1,30 7.922,31 2.422,32 89.62,33 164.195,34 247.449,35 270.483,36 0.09,37 268.584,38 6.495,39 6.4,40 6.351,41 5.157,42 4.976,43 597.439,44 601.609,45 790.06,46 562,47 4.079,48 -0.053,51 5.303,52 1.497,53 4.166,54 29.681,55 1.083,56 1.013,58 6.965,59 5,61 1,63 4}
{0 CHEMBL2171169,2 1.656,3 3.906,4 67370,5 -0.146,6 0.008,8 2.354,9 3.414,10 4.466,11 5.13,12 5.504,13 6.098,14 6.531,15 7.086,16 7.551,17 2.912,18 1.656,19 -3.59,20 552.805,21 557.028,22 819.07,23 521,24 1.579,25 108.008,26 1.579,28 1,29 1,30 7.818,31 2.318,32 90.417,33 121.512,34 204.765,35 245.81,36 0.088,37 243.911,38 6.495,39 6.4,40 5.271,41 4.856,42 4.76,43 583.974,44 557.346,45 755.11,46 520,47 2.258,48 0.063,51 3.348,52 1.531,53 4.161,54 23.885,55 0.915,56 1.003,58 4.2,59 5,61 1,63 4}
{0 CHEMBL2171170,2 1.656,3 3.906,4 69955,5 -0.124,6 -0.004,8 2.354,9 3.414,10 4.466,11 5.13,12 5.504,13 6.098,14 6.531,15 7.086,16 7.551,17 2.912,18 1.656,19 -3.503,20 561.369,21 565.547,22 832.64,23 529,24 1.564,25 105.518,26 1.564,28 1,29 1,30 7.773,31 2.273,32 90.917,33 121.512,34 171.868,35 230.924,36 0.09,37 229.025,38 6.495,39 6.4,40 5.157,41 4.76,42 4.612,43 592.995,44 564.231,45 766.81,46 528,47 2.294,48 0.054,51 3.348,52 1.524,53 4.164,54 22.224,55 0.929,56 1.002,58 4.2,59 5,61 1,63 4}
{0 CHEMBL2171171,2 1.656,3 3.906,4 79060,5 -0.131,6 -0.002,8 2.354,9 3.414,10 4.466,11 5.13,12 5.504,13 6.098,14 6.531,15 7.086,16 7.551,17 2.912,18 1.656,19 -3.579,20 577.65,21 582.141,22 856.29,23 545,24 1.549,25 110.159,26 1.549,28 2,29 1,30 7.772,31 2.272,32 95.417,33 121.512,34 187.635,35 230.924,36 0.092,37 229.025,38 6.495,39 6.4,40 5.157,41 4.762,42 4.72,43 608.995,44 581.622,45 789.9,46 544,47 2.779,48 0.057,51 3.353,52 1.521,53 4.166,54 23.959,55 0.923,56 1,58 4.201,59 5,61 1,63 4}
{0 CHEMBL2171172,2 1.656,3 3.907,4 103615,5 -0.119,6 -0.003,8 2.354,9 3.414,10 4.466,11 5.13,12 5.504,13 6.098,14 6.531,15 7.086,16 7.551,17 2.912,18 1.656,19 -3.615,20 633.65,21 640.996,22 941.27,23 601,24 1.534,25 110.089,26 1.534,28 1,29 1,30 7.719,31 2.219,32 102.083,33 121.512,34 171.868,35 230.924,36 0.09,37 229.025,38 6.495,39 6.4,40 5.157,41 4.77,42 4.745,43 656.995,44 631.519,45 862.9,46 592,47 2.828,48 0.061,51 3.353,52 1.52,53 4.17,54 23.201,55 0.938,56 0.999,58 4.201,59 6,61 1,63 4}
{0 CHEMBL2171174,2 2.95,3 3.697,4 30456,5 -0.176,6 -0.175,8 4.173,9 5.985,10 7.75,11 11.568,12 9.496,13 13.711,14 11.233,15 15.862,16 12.965,17 5.9,18 2.95,19 -4.597,20 427.996,21 432.087,22 643.25,23 405,24 1.863,25 135.9,26 1.863,28 1,29 1,30 8.154,31 2.654,32 71.667,33 164.195,34 247.449,35 267.358,36 0.089,37 265.459,38 6.495,39 6.4,40 6.351,41 5.157,42 4.975,43 497.006,44 480.946,45 631.39,46 448,47 1.211,48 -0.146,51 7.326,52 1.513,53 4.158,54 34.174,55 1.006,56 1.028,58 9.436,59 4,61 1,63 4}
{0 CHEMBL2172427,2 2.374,3 3.719,4 41908,5 -0.145,6 -0.108,8 4.178,9 5.985,10 7.75,11 8.667,12 9.496,13 10.384,14 11.233,15 12.108,16 12.965,17 3.984,18 2.374,19 -4.603,20 458.392,21 461.846,22 686.47,23 433,24 1.799,25 136.671,26 1.799,28 1,29 1,30 8.031,31 2.531,32 78.453,33 164.195,34 247.449,35 270.483,36 0.091,37 268.584,38 6.495,39 6.4,40 6.351,41 5.157,42 4.976,43 533.439,44 534.321,45 693.97,46 498,47 3.569,48 -0.076,51 5.303,52 1.497,53 4.161,54 30.901,55 1.116,56 1.019,58 6.964,59 4,61 1,63 4}
{0 CHEMBL2204998,2 1.081,3 4.023,4 52256,5 -0.034,6 -0.002,8 0.479,9 0.346,10 0.237,11 2.296,12 0.158,13 2.427,14 0.104,15 2.564,16 0.068,17 2.162,18 1.081,19 0.13,20 559.425,21 569.601,22 834.53,23 534,24 1.504,25 38.44,26 1.504,28 4,29 5,30 7.662,31 2.162,32 82.167,33 50.29,34 83.738,35 127.785,36 0.1,37 126.009,38 7.427,39 5.026,40 4.859,41 4.586,42 4.378,43 548.362,44 535.648,45 742.49,46 502,47 4.092,48 -0.024,51 2.075,52 1.544,53 4.194,54 10.996,55 0.371,56 0.996,58 2.175,59 6,61 2,63 4}
{0 CHEMBL261261,2 1.057,3 3.918,4 44047,5 -0.114,6 -0.111,8 0.604,9 0.783,10 0.91,11 1.055,12 1.011,13 1.106,14 1.101,15 1.17,16 1.186,17 1.816,18 1.057,20 451.276,21 491.756,22 713.74,23 460,24 1.554,25 40.983,26 1.554,28 3,29 3,30 7.802,31 2.302,32 73.667,33 110.512,34 110.512,35 113.636,36 0.095,37 113.636,38 6.472,39 6.467,40 4.764,41 4.677,42 4.637,43 470.989,44 539.459,45 704.81,46 498,47 1.785,48 -0.082,51 1.023,52 1.513,53 4.055,54 12.996,55 0.57,56 1.005,58 1.023,59 4,61 1,63 5.066}
{0 CHEMBL418052,2 2.95,3 3.664,4 28975,5 -0.21,6 -0.163,8 4.173,9 5.985,10 7.75,11 11.568,12 9.496,13 13.711,14 11.233,15 15.862,16 12.965,17 5.9,18 2.95,19 -4.681,20 419.432,21 423.568,22 629.68,23 397,24 1.896,25 142.438,26 1.896,28 1,29 1,30 8.237,31 2.737,32 71.167,33 164.195,34 280.346,35 282.245,36 0.086,37 280.346,38 6.495,39 6.4,40 6.351,41 5.271,42 4.976,43 487.985,44 474.062,45 619.69,46 440,47 1.181,48 -0.137,51 7.326,52 1.524,53 4.155,54 41.497,55 0.961,56 1.033,58 9.436,59 4,61 1,63 6.066}
{0 CHEMBL443244,2 3.825,3 4.231,4 107584,5 -0.093,6 -0.08,8 6.716,9 9.396,10 12.076,11 13.556,12 14.758,13 16.185,14 17.441,15 18.834,16 20.124,17 6.775,18 3.825,20 745.99,21 760.472,22 1123.89,23 709,24 1.912,25 166.598,26 1.912,28 4,29 2,30 8.452,31 2.952,32 124,33 154.443,34 171.106,35 226.915,36 0.097,37 225.139,38 8.201,39 7.999,40 7.999,41 7.716,42 7.431,43 980.536,44 856.146,45 1104.95,46 784,47 0.142,48 -0.058,51 8.422,52 1.546,53 4.132,54 54.582,55 1.325,56 1.038,58 10.961,59 4,60 1,61 4,62 1,63 4.523}
{0 CHEMBL452388,2 3.825,3 4.31,4 110905,5 -0.113,6 -0.11,8 6.716,9 9.396,10 12.076,11 13.556,12 14.758,13 16.185,14 17.441,15 18.834,16 20.124,17 6.775,18 3.825,20 761.99,21 779.116,22 1150.31,23 725,24 1.888,25 169.509,26 1.888,27 1,28 4,29 2,30 8.459,31 2.959,32 127.25,33 154.443,34 204.003,35 241.802,36 0.092,37 240.025,38 8.201,39 7.999,40 7.999,41 7.716,42 7.431,43 985.515,44 865.241,45 1118.27,46 790,47 0.002,48 -0.093,51 8.422,52 1.582,53 4.133,54 57.729,55 1.374,56 1.035,58 10.961,59 4,61 4,63 4.523}
{0 CHEMBL466236,2 3.825,3 3.935,4 42595,5 -0.116,6 -0.003,8 6.69,9 9.388,10 12.074,11 13.416,12 14.758,13 16.1,14 17.441,15 18.783,16 20.124,17 5.335,18 3.825,19 -0.012,20 573.366,21 556.655,22 835.34,23 522,24 1.754,25 59.644,26 1.754,30 8.133,31 2.633,32 84.25,33 54.388,34 137.274,35 157.061,36 0.094,37 155.285,38 7.999,39 7.999,40 5.278,41 5.012,42 4.888,43 688.294,44 586.179,45 781.03,46 544,47 1.122,48 0.041,51 8.058,52 1.553,53 4.126,54 26.256,55 0.765,56 1.027,58 10.734,59 4,60 1,62 1,63 5}
{0 CHEMBL466637,2 1.955,3 3.842,4 32722,5 -0.099,6 -0.191,8 3.114,9 4.559,10 5.959,11 6.759,12 7.332,13 8.075,14 8.692,15 9.403,16 10.043,17 3.419,18 1.955,19 -0.548,20 486.157,21 489.943,22 713.64,23 460,24 1.59,25 49.559,26 1.59,28 1,29 1,30 7.772,31 2.272,32 68.167,33 34.652,34 117.538,35 137.326,36 0.092,37 135.549,38 5.278,39 4.992,40 4.911,41 4.703,42 4.654,43 471.697,44 459.564,45 636.71,46 430,47 0.389,48 -0.119,51 4.205,52 1.535,53 4.117,54 12.634,55 0.475,56 1.006,58 5.462,59 4,61 1,63 5.658}
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