@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2274 @attribute molecule_id {CHEMBL1080865,CHEMBL1081645,CHEMBL1081654,CHEMBL1082869,CHEMBL1083828,CHEMBL1083841,CHEMBL1084929,CHEMBL1085191,CHEMBL1086170,CHEMBL1086171,CHEMBL1086172,CHEMBL1088177,CHEMBL1090423,CHEMBL1090796,CHEMBL1090829,CHEMBL1091103,CHEMBL1093429,CHEMBL1093686,CHEMBL1093823,CHEMBL1095833,CHEMBL114031,CHEMBL114606,CHEMBL115344,CHEMBL115505,CHEMBL1161691,CHEMBL116953,CHEMBL117723,CHEMBL118860,CHEMBL1316334,CHEMBL1331049,CHEMBL1349615,CHEMBL1354080,CHEMBL1354895,CHEMBL1393906,CHEMBL1393993,CHEMBL1397874,CHEMBL1412583,CHEMBL1415555,CHEMBL1436066,CHEMBL1472539,CHEMBL1473443,CHEMBL1511831,CHEMBL1511839,CHEMBL1514981,CHEMBL1550998,CHEMBL1553396,CHEMBL1589684,CHEMBL1592119,CHEMBL1592813,CHEMBL1603615,CHEMBL1651861,CHEMBL1683041,CHEMBL1720563,CHEMBL1722064,CHEMBL1723233,CHEMBL1732549,CHEMBL1734070,CHEMBL1779732,CHEMBL1779895,CHEMBL1779911,CHEMBL181597,CHEMBL1836169,CHEMBL1836215,CHEMBL183688,CHEMBL183894,CHEMBL184237,CHEMBL184349,CHEMBL184591,CHEMBL184879,CHEMBL185066,CHEMBL185100,CHEMBL185447,CHEMBL185491,CHEMBL186815,CHEMBL186921,CHEMBL187061,CHEMBL187588,CHEMBL187645,CHEMBL187692,CHEMBL187712,CHEMBL188826,CHEMBL188881,CHEMBL190006,CHEMBL190529,CHEMBL190865,CHEMBL1910653,CHEMBL1910654,CHEMBL1910655,CHEMBL1910662,CHEMBL1910674,CHEMBL1910680,CHEMBL1910681,CHEMBL1910687,CHEMBL1910688,CHEMBL1910689,CHEMBL1910690,CHEMBL1910691,CHEMBL1910800,CHEMBL1910802,CHEMBL1910803,CHEMBL1916399,CHEMBL1916559,CHEMBL193789,CHEMBL1938952,CHEMBL194419,CHEMBL194578,CHEMBL194898,CHEMBL195014,CHEMBL195025,CHEMBL1951304,CHEMBL195141,CHEMBL1951588,CHEMBL196149,CHEMBL196357,CHEMBL196534,CHEMBL1970071,CHEMBL198415,CHEMBL1987882,CHEMBL198976,CHEMBL199754,CHEMBL199791,CHEMBL2048287,CHEMBL2048293,CHEMBL206940,CHEMBL207580,CHEMBL208168,CHEMBL208224,CHEMBL208648,CHEMBL208682,CHEMBL208786,CHEMBL208838,CHEMBL208898,CHEMBL208924,CHEMBL209003,CHEMBL209008,CHEMBL209076,CHEMBL209484,CHEMBL209566,CHEMBL209567,CHEMBL210224,CHEMBL210257,CHEMBL210301,CHEMBL210316,CHEMBL210345,CHEMBL210352,CHEMBL210468,CHEMBL210520,CHEMBL210695,CHEMBL210782,CHEMBL210785,CHEMBL210797,CHEMBL210855,CHEMBL210936,CHEMBL210942,CHEMBL211006,CHEMBL211046,CHEMBL211081,CHEMBL211199,CHEMBL211255,CHEMBL211505,CHEMBL211689,CHEMBL211806,CHEMBL212420,CHEMBL212580,CHEMBL2178814,CHEMBL2207778,CHEMBL224005,CHEMBL224549,CHEMBL224571,CHEMBL224599,CHEMBL224623,CHEMBL224703,CHEMBL224720,CHEMBL224799,CHEMBL224800,CHEMBL224853,CHEMBL225155,CHEMBL225575,CHEMBL226612,CHEMBL227371,CHEMBL227851,CHEMBL228049,CHEMBL228102,CHEMBL228103,CHEMBL228138,CHEMBL228139,CHEMBL241050,CHEMBL241052,CHEMBL247698,CHEMBL247699,CHEMBL247766,CHEMBL247901,CHEMBL314854,CHEMBL324358,CHEMBL325408,CHEMBL332050,CHEMBL332472,CHEMBL334038,CHEMBL334213,CHEMBL359762,CHEMBL361915,CHEMBL363008,CHEMBL363076,CHEMBL364899,CHEMBL364950,CHEMBL366181,CHEMBL366208,CHEMBL371670,CHEMBL371743,CHEMBL371758,CHEMBL371985,CHEMBL372066,CHEMBL374614,CHEMBL375488,CHEMBL377181,CHEMBL377339,CHEMBL377637,CHEMBL377828,CHEMBL377855,CHEMBL377968,CHEMBL378054,CHEMBL378061,CHEMBL378300,CHEMBL378436,CHEMBL379380,CHEMBL379589,CHEMBL379612,CHEMBL379660,CHEMBL380040,CHEMBL380253,CHEMBL381872,CHEMBL382739,CHEMBL389012,CHEMBL389033,CHEMBL389880,CHEMBL391581,CHEMBL391869,CHEMBL391870,CHEMBL393055,CHEMBL422074,CHEMBL423691,CHEMBL425058,CHEMBL425563,CHEMBL425602,CHEMBL426191,CHEMBL426688,CHEMBL427221,CHEMBL433593,CHEMBL470511,CHEMBL473156,CHEMBL473238,CHEMBL473269,CHEMBL473562,CHEMBL473563,CHEMBL474418,CHEMBL474688,CHEMBL474689,CHEMBL475253,CHEMBL475405,CHEMBL475495,CHEMBL514170,CHEMBL514302,CHEMBL515603,CHEMBL515917,CHEMBL515921,CHEMBL537632,CHEMBL537849,CHEMBL541890,CHEMBL589402,CHEMBL589403,CHEMBL590134,CHEMBL590135,CHEMBL590383,CHEMBL590384,CHEMBL591102,CHEMBL596052,CHEMBL596053,CHEMBL600762,CHEMBL601062,CHEMBL601701,CHEMBL603441,CHEMBL603442,CHEMBL607829} @attribute IDE numeric @attribute MSD numeric @attribute AECC numeric @attribute IAC numeric @attribute TIC0 numeric @attribute HVcpx numeric @attribute SAdon numeric @attribute VAR numeric @attribute SpMax5_Bh.e. numeric @attribute nROH numeric @attribute NsOH numeric @attribute SsOH numeric @attribute SpMax5_Bh.i. numeric @attribute P_VSA_v_2 numeric @attribute ATS8e numeric @attribute TIC4 numeric @attribute TIC5 numeric @attribute TIC3 numeric @attribute RBN numeric @attribute TPSA.Tot. numeric @attribute X1v numeric @attribute Sp numeric @attribute ATS3e numeric @attribute SpMax5_Bh.v. numeric @attribute ATS2i numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_01_AN numeric @attribute CATS2D_01_DN numeric @attribute SAacc numeric @attribute SAtot numeric @attribute ECC numeric @attribute SpMin3_Bh.s. numeric @attribute X1Per numeric @attribute ATS2s numeric @attribute P_VSA_e_5 numeric @attribute ATS7p numeric @attribute P_VSA_m_3 numeric @attribute P_VSA_p_2 numeric @attribute VvdwMG numeric @attribute Vx numeric @attribute Eta_epsi numeric @attribute X1MulPer numeric @attribute SpMax8_Bh.i. numeric @attribute SpMax4_Bh.p. numeric @attribute S1K numeric @attribute P_VSA_p_1 numeric @attribute SpMin3_Bh.i. numeric @attribute SpMax6_Bh.e. numeric @attribute SpMax6_Bh.v. numeric @attribute ATS8i numeric @attribute TIC1 numeric @attribute VvdwZAZ numeric @attribute nFuranes numeric @attribute LLS_01 numeric @attribute Sv numeric @attribute CSI numeric @attribute ATS1m numeric @attribute MATS2s numeric @attribute UNIP numeric @attribute ATSC2e numeric @attribute ATS5e numeric @attribute nCsp3 numeric @attribute ATS6i numeric @attribute SpMax6_Bh.i. numeric @attribute ATS8p numeric @attribute pXC50 numeric @data {1 3.561,2 6.447,3 10.385,4 73.75,5 73.75,6 3.378,7 34.674,8 84,9 3.445,13 3.516,14 113.177,15 4.525,16 247.323,17 247.323,18 247.323,19 7,20 86.8,21 9.042,22 31.58,23 4.697,24 3.249,25 4.695,29 96.514,30 442.073,31 270,32 1.03,33 7.275,34 5.52,35 25.145,36 3.789,37 25.145,38 113.177,39 184.794,40 442.658,41 27.967,42 8.732,43 2.983,44 3.428,45 16.984,46 235.422,47 1.542,48 3.184,49 2.986,50 4.805,51 180.511,52 308.79,54 0.33,55 30.058,56 596,57 3.538,58 0.121,59 100,60 0.206,61 4.716,62 7,63 5.035,64 3.254,65 3.549,66 6.848} {0 CHEMBL1081645,1 3.565,2 6.49,3 10.929,4 82.498,5 82.498,6 3.391,7 60.694,8 112,9 3.338,11 1,12 9.548,13 3.389,14 122.534,15 4.854,16 286.457,17 286.457,18 280.947,19 6,20 78.35,21 10.296,22 36.069,23 4.957,24 3.129,25 4.863,29 122.534,30 519.511,31 306,32 1.108,33 8.265,34 5.625,35 67.828,36 4.109,37 67.828,38 122.534,39 206.906,40 496.611,41 31.133,42 9.963,43 3.206,44 3.64,45 19.198,46 306.049,47 1.697,48 3.193,49 3.009,50 5.134,51 191.712,52 361.02,54 0.17,55 33.837,56 668,57 3.599,58 0.142,59 110,60 0.216,61 5.019,62 11,63 5.303,64 3.266,65 3.837,66 6.719} {0 CHEMBL1081654,1 3.537,2 6.254,3 10.708,4 70.918,5 70.918,6 3.403,7 78.705,8 84,9 3.186,11 1,12 9.439,13 3.263,14 137.421,15 4.382,16 227.329,17 227.329,18 221.819,19 4,20 87.14,21 8.312,22 29.784,23 4.756,24 3.004,25 4.638,29 137.421,30 444.825,31 257,32 0.881,33 6.702,34 5.512,35 67.828,36 3.611,37 67.828,38 137.421,39 175.93,40 421.03,41 26.533,42 8.028,43 2.908,44 3.074,45 16.718,46 223.651,47 1.694,48 3.146,49 2.933,50 4.622,51 165.562,52 304.18,54 0.33,55 28.256,56 548,57 3.431,58 0.137,59 89,60 0.16,61 4.636,62 7,63 4.712,64 3.231,65 3.448,66 6.588} {0 CHEMBL1082869,1 4.018,2 8.578,3 14.778,4 115.707,5 115.707,6 3.781,7 77.099,8 200,9 3.718,10 1,11 1,12 8.707,13 3.751,14 208.397,15 5.137,16 376.733,17 376.733,18 371.224,19 11,20 149.97,21 13.932,22 44.608,23 5.185,24 3.566,25 5.074,26 2,27 1,28 1,29 208.397,30 665.366,31 532,32 1.109,33 9.958,34 6.123,35 137.286,36 4.36,37 137.286,38 208.397,39 262.67,40 632.674,41 41.2,42 12.043,43 3.246,44 3.671,45 26.528,46 353.133,47 1.71,48 3.555,49 3.364,50 5.395,51 256.131,52 466.16,54 0.33,55 42.243,56 1137,57 3.996,58 0.26,59 186,60 0.592,61 5.251,62 13,63 5.531,64 3.548,65 4.135,66 6.943} {0 CHEMBL1083828,1 4.024,2 8.593,3 14.8,4 104.778,5 104.778,6 3.791,7 60.694,8 197,9 3.776,10 1,11 1,12 9.052,13 3.824,14 150.804,15 5.154,16 378.295,17 378.295,18 372.785,19 9,20 98.66,21 12.908,22 44.813,23 5.187,24 3.647,25 5.106,26 2,27 1,28 1,29 150.804,30 640.59,31 518,32 1.174,33 10.299,34 5.899,35 92.973,36 4.368,37 92.973,38 150.804,39 255.338,40 614.784,41 39.3,42 12.476,43 3.245,44 3.686,45 24.212,46 388.446,47 1.752,48 3.362,49 3.169,50 5.429,51 244.428,52 452.31,54 0.17,55 42.153,56 1143,57 3.828,58 0.191,59 180,60 0.38,61 5.227,62 15,63 5.556,64 3.41,65 4.135,66 9.222} {0 CHEMBL1083841,1 4.065,2 8.769,3 15.379,4 99.482,5 99.482,6 3.808,7 49.302,8 182,9 3.508,13 3.58,14 131.279,15 4.875,16 340.49,17 340.49,18 330.98,19 13,20 110.11,21 11.971,22 39.665,23 5.118,24 3.328,25 5.019,29 131.279,30 611.292,31 446,32 1.157,33 8.472,34 5.932,35 80.458,36 4.081,37 80.458,38 131.279,39 233.212,40 560.797,41 35.333,42 10.102,43 3.196,44 3.604,45 23.975,46 376.675,47 1.708,48 3.277,49 3.1,50 5.155,51 204.988,52 412.35,54 0.33,55 36.539,56 907,57 3.806,58 0.262,59 152,60 0.552,61 5.101,62 14,63 5.232,64 3.343,65 3.869,66 6} {0 CHEMBL1084929,1 3.934,2 8.031,3 13.84,4 85.806,5 85.806,6 3.689,7 107.161,8 137,9 3.5,10 2,11 2,12 17.495,13 3.527,14 145.346,15 4.568,16 290.965,17 290.965,18 281.455,19 13,20 111.82,21 10.455,22 35.142,23 4.941,24 3.32,25 4.851,26 2,27 2,28 2,29 145.346,30 568.991,31 346,32 1.113,33 7.216,34 5.972,35 112.448,36 3.813,37 112.448,38 145.346,39 207.961,40 499.186,41 31.133,42 8.537,43 2.95,44 3.544,45 22.301,46 329.591,47 1.667,48 3.227,49 3.04,50 4.838,51 180.926,52 363.56,55 31.948,56 673,57 3.681,58 0.582,59 119,60 0.797,61 4.902,62 12,63 5.139,64 3.296,65 3.656,66 8.658} {0 CHEMBL1085191,1 3.993,2 8.319,3 14.5,4 82.563,5 82.563,6 3.776,7 49.438,8 148,9 3.506,13 3.58,14 110.304,15 4.683,16 307.566,17 307.566,18 294.056,19 13,20 89.71,21 9.819,22 36.143,23 4.971,24 3.326,25 4.91,29 93.764,30 557.153,31 377,32 1.144,33 7.963,34 5.545,35 11,36 3.887,37 11,38 110.304,39 211.161,40 506.993,41 30.867,42 9.429,43 3.163,44 3.412,45 20.698,46 353.133,47 1.699,48 3.255,49 3.066,50 4.986,51 180.458,52 358.63,54 0.17,55 33.197,56 772,57 3.498,58 0.205,59 128,60 0.237,61 4.992,62 13,63 5.155,64 3.33,65 3.71,66 5.444} {0 CHEMBL1086170,1 3.934,2 8.031,3 13.84,4 85.392,5 85.392,6 3.689,7 107.161,8 137,9 3.501,10 2,11 2,12 17.939,13 3.57,14 138.424,15 4.632,16 303.566,17 303.566,18 294.056,19 13,20 102.59,21 11.067,22 36.449,23 5.019,24 3.323,25 4.886,26 2,27 1,28 2,29 138.424,30 581.658,31 346,32 1.166,33 7.493,34 5.867,35 105.527,36 3.878,37 105.527,38 138.424,39 213.558,40 512.841,41 30.967,42 8.889,43 2.995,44 3.544,45 22.34,46 353.133,47 1.707,48 3.228,49 3.041,50 4.914,51 181.213,52 372.07,54 0.17,55 32.76,56 673,57 3.655,58 0.452,59 119,60 0.481,61 4.996,62 13,63 5.184,64 3.296,65 3.732,66 7.721} {0 CHEMBL1086171,1 3.773,2 7.237,3 12.409,4 68.599,5 68.599,6 3.567,7 75.581,8 104,9 3.252,10 1,11 1,12 8.993,13 3.309,14 111.725,15 4.399,16 253.784,17 253.784,18 244.274,19 11,20 72.55,21 8.195,22 31.029,23 4.838,24 3.064,25 4.727,27 1,28 1,29 111.725,30 505.002,31 273,32 1.109,33 6.646,34 5.518,35 78.828,36 3.58,37 78.828,38 111.725,39 183.113,40 438.555,41 26.8,42 7.854,43 2.925,44 3.346,45 18.827,46 306.049,47 1.648,48 3.114,49 2.885,50 4.68,51 155.676,52 323.51,54 0.17,55 28.541,56 530,57 3.295,58 0.217,59 97,60 0.23,61 4.746,62 11,63 4.842,64 3.198,65 3.383,66 6.553} {0 CHEMBL1086172,1 3.842,2 7.533,3 13.043,4 71.718,5 71.718,6 3.636,7 75.581,8 115,9 3.351,10 1,11 1,12 8.837,13 3.378,14 111.725,15 4.506,16 273.254,17 273.254,18 263.744,19 12,20 72.55,21 8.652,22 32.79,23 4.903,24 3.145,25 4.789,26 2,27 1,28 1,29 111.725,30 531.079,31 300,32 1.115,33 7.013,34 5.561,35 78.828,36 3.688,37 78.828,38 111.725,39 192.705,40 461.96,41 28.1,42 8.289,43 2.925,44 3.347,45 19.825,46 329.591,47 1.684,48 3.192,49 2.958,50 4.779,51 163.215,52 340.81,54 0.17,55 30.068,56 583,57 3.338,58 0.233,59 104,60 0.239,61 4.881,62 12,63 4.972,64 3.258,65 3.502,66 6.699} {0 CHEMBL1088177,1 3.729,2 7.201,3 11.871,4 99.06,5 99.06,6 3.497,7 49.302,8 120,9 3.67,13 3.669,14 155.455,15 4.927,16 311.659,17 311.659,18 306.149,19 7,20 126.66,21 12.392,22 39.176,23 5.036,24 3.509,25 4.939,29 155.455,30 559.79,31 368,32 1.109,33 8.691,34 5.974,35 69.458,36 4.183,37 69.458,38 155.455,39 228.828,40 550.1,41 34.967,42 10.481,43 3.206,44 3.664,45 22.04,46 306.049,47 1.707,48 3.31,49 3.104,50 5.192,51 214.159,52 399.32,54 0.33,55 36.76,56 794,57 3.876,58 0.337,59 134,60 0.426,61 5.112,62 11,63 5.395,64 3.368,65 3.933,66 7.018} {0 CHEMBL1090423,1 4.022,2 8.571,3 14.848,4 100.004,5 100.004,6 3.785,7 78.705,8 198,9 3.661,10 1,11 1,12 8.688,13 3.71,14 165.69,15 5.021,16 350.93,17 350.93,18 345.42,19 11,20 107.45,21 11.998,22 42.052,23 5.13,24 3.471,25 5.028,26 2,27 1,28 1,29 165.69,30 618.058,31 490,32 1.109,33 9.643,34 5.866,35 92.973,36 4.263,37 92.973,38 165.69,39 243.546,40 586.013,41 37.3,42 11.662,43 3.206,44 3.642,45 23.658,46 353.133,47 1.7,48 3.378,49 3.173,50 5.288,51 234.12,52 430.07,54 0.17,55 39.627,56 1056,57 3.753,58 0.191,59 167,60 0.344,61 5.145,62 13,63 5.428,64 3.428,65 3.996,66 8.201} {0 CHEMBL1090796,1 4.181,2 9.521,3 16.294,4 99.787,5 99.787,6 3.932,7 125.172,8 180,9 3.557,10 2,11 2,12 17.561,13 3.547,14 202.646,15 4.683,16 321.02,17 321.02,18 306.755,19 10,20 148.76,21 12.145,22 41.318,23 4.985,24 3.37,25 4.83,26 2,27 2,28 2,29 202.646,30 631.769,31 554,32 1.089,33 8.501,34 6.163,35 151.738,36 4.025,37 151.738,38 202.646,39 247.692,40 596.13,41 37.1,42 10.214,43 3.002,44 3.712,45 25.671,46 258.964,47 1.756,48 3.465,49 3.316,50 4.91,51 219.524,52 436.81,55 39.104,56 1155,57 3.924,58 0.351,59 196,60 0.797,61 4.976,62 5,63 5.185,64 3.497,65 3.935,66 5.866} {0 CHEMBL1090829,1 4.211,2 9.672,3 16.769,4 121.047,5 121.047,6 3.95,7 123.946,8 240,9 3.641,10 2,11 2,12 17.817,13 3.644,14 223.797,15 4.936,16 361.42,17 361.42,18 349.056,19 10,20 140.5,21 13.384,22 44.443,23 5.054,24 3.441,25 4.966,26 1,27 2,28 2,29 207.011,30 663.227,31 654,32 1.107,33 9.412,34 6.558,35 112.448,36 4.143,37 157.329,38 178.917,39 265.876,40 640.498,41 43.576,42 11.41,43 3.33,44 3.713,45 28.88,46 303.845,47 1.754,48 3.437,49 3.258,50 5.147,51 257.011,52 468.57,55 43.087,56 1387,57 4.072,58 0.519,59 222,60 1.511,61 5.15,62 6,63 5.36,64 3.468,65 4.115,66 6.735} {0 CHEMBL1091103,1 3.89,2 7.772,3 13.75,4 94.034,5 94.034,6 3.665,7 149.844,8 166,9 3.516,10 3,11 3,12 27.635,13 3.537,14 177.029,15 4.899,16 345.245,17 349.245,18 325.245,19 12,20 122.82,21 12.007,22 39.665,23 5.142,24 3.342,25 4.995,26 2,27 2,28 2,29 177.029,30 621.825,31 385,32 1.232,33 8.455,34 6.033,35 144.132,36 4.101,37 144.132,38 177.029,39 229.345,40 551.362,41 34.433,42 10.117,43 3.151,44 3.587,45 23.538,46 364.904,47 1.678,48 3.363,49 3.186,50 5.187,51 199.968,52 403.1,55 36.001,56 773,57 3.778,58 0.441,59 129,60 0.815,61 5.275,62 15,63 5.436,64 3.425,65 3.936,66 7.482} {0 CHEMBL1093429,1 4.156,2 9.346,3 16.135,4 115.996,5 115.996,6 3.893,7 125.172,8 216,9 3.552,10 2,11 2,12 17.549,13 3.532,14 233.382,15 4.856,16 339.059,17 339.059,18 330.304,19 10,20 140.92,21 12.564,22 41.892,23 5.017,24 3.348,25 4.907,26 2,27 2,28 2,29 233.382,30 651.184,31 597,32 1.078,33 8.761,34 6.546,35 137.593,36 4.08,37 182.474,38 188.501,39 254.214,40 612.043,41 42.243,42 10.607,43 3.141,44 3.71,45 28.71,46 292.073,47 1.754,48 3.394,49 3.23,50 5.04,51 242.49,52 457.66,55 40.78,56 1238,57 4.018,58 0.472,59 204,60 1.546,61 5.064,62 6,63 5.315,64 3.445,65 4.018,66 7.059} {0 CHEMBL1093686,1 3.888,2 7.743,3 13.667,4 90.213,5 90.213,6 3.661,7 107.161,8 155,9 3.512,10 2,11 2,12 17.864,13 3.536,14 134.346,15 4.856,16 335.059,17 339.059,18 315.059,19 11,20 102.59,21 11.837,22 39.211,23 5.118,24 3.341,25 4.987,26 2,27 2,28 2,29 134.346,30 599.738,31 369,32 1.231,33 8.324,34 5.998,35 101.449,36 4.07,37 101.449,38 134.346,39 225.349,40 541.611,41 32.967,42 9.907,43 3.147,44 3.588,45 22.586,46 376.675,47 1.678,48 3.352,49 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