@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3106

@attribute molecule_id {CHEMBL1080896,CHEMBL1129,CHEMBL1159742,CHEMBL122679,CHEMBL122899,CHEMBL124225,CHEMBL12488,CHEMBL125689,CHEMBL1643684,CHEMBL1643686,CHEMBL175915,CHEMBL193667,CHEMBL194335,CHEMBL194765,CHEMBL195535,CHEMBL209655,CHEMBL209708,CHEMBL211114,CHEMBL211259,CHEMBL212035,CHEMBL212712,CHEMBL212853,CHEMBL213890,CHEMBL213891,CHEMBL219228,CHEMBL219867,CHEMBL222280,CHEMBL234997,CHEMBL234998,CHEMBL234999,CHEMBL235000,CHEMBL235001,CHEMBL235666,CHEMBL235668,CHEMBL235874,CHEMBL235875,CHEMBL235876,CHEMBL237991,CHEMBL237996,CHEMBL238183,CHEMBL238218,CHEMBL266569,CHEMBL303346,CHEMBL31277,CHEMBL318153,CHEMBL327817,CHEMBL334141,CHEMBL353955,CHEMBL371822,CHEMBL373989,CHEMBL374140,CHEMBL376491,CHEMBL376689,CHEMBL376876,CHEMBL377793,CHEMBL378644,CHEMBL379296,CHEMBL379981,CHEMBL385025,CHEMBL385634,CHEMBL386148,CHEMBL386161,CHEMBL386189,CHEMBL386443,CHEMBL391185,CHEMBL394315,CHEMBL394425,CHEMBL394454,CHEMBL394673,CHEMBL395907,CHEMBL396865,CHEMBL397363,CHEMBL397364,CHEMBL398132,CHEMBL401998,CHEMBL426938,CHEMBL435558,CHEMBL441540,CHEMBL505732,CHEMBL52609,CHEMBL535835,CHEMBL536058,CHEMBL536281,CHEMBL536284,CHEMBL536286,CHEMBL536738,CHEMBL536739,CHEMBL536969,CHEMBL537195,CHEMBL537198,CHEMBL537422,CHEMBL537644,CHEMBL537864,CHEMBL538579,CHEMBL538580,CHEMBL539616,CHEMBL540880,CHEMBL541900,CHEMBL555003,CHEMBL555887,CHEMBL556779,CHEMBL558777,CHEMBL559380,CHEMBL592394,CHEMBL597717,CHEMBL599022,CHEMBL599755,CHEMBL62331,CHEMBL63979,CHEMBL64909,CHEMBL65255,CHEMBL65375,CHEMBL65986,CHEMBL66531,CHEMBL788,CHEMBL87371,CHEMBL88536,CHEMBL917}
@attribute H.054 numeric
@attribute MATS3m numeric
@attribute P_VSA_e_2 numeric
@attribute C.029 numeric
@attribute P_VSA_MR_5 numeric
@attribute P_VSA_MR_6 numeric
@attribute P_VSA_s_4 numeric
@attribute CATS2D_04_DA numeric
@attribute N.071 numeric
@attribute nArNR2 numeric
@attribute GATS3s numeric
@attribute X4A numeric
@attribute GATS3m numeric
@attribute MATS6p numeric
@attribute SM09_EA.bo. numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_06_DD numeric
@attribute GATS6v numeric
@attribute Eig01_AEA.bo. numeric
@attribute SpMax_AEA.bo. numeric
@attribute MATS3s numeric
@attribute BIC2 numeric
@attribute SM10_EA.bo. numeric
@attribute SM11_EA.bo. numeric
@attribute GATS6s numeric
@attribute MATS8e numeric
@attribute GATS8e numeric
@attribute MATS8s numeric
@attribute SsssN numeric
@attribute MATS3e numeric
@attribute SRW07 numeric
@attribute SM13_EA.bo. numeric
@attribute MATS6v numeric
@attribute GATS3e numeric
@attribute GATS8s numeric
@attribute SM12_EA.bo. numeric
@attribute SM14_EA.bo. numeric
@attribute SM15_EA.bo. numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpMax_EA.bo. numeric
@attribute GATS6m numeric
@attribute P_VSA_i_2 numeric
@attribute Eig06_AEA.ri. numeric
@attribute X2A numeric
@attribute Eig11_AEA.dm. numeric
@attribute Ui numeric
@attribute P_VSA_MR_2 numeric
@attribute Eig06_EA.bo. numeric
@attribute SpMin5_Bh.e. numeric
@attribute MATS5m numeric
@attribute Eig06_AEA.ed. numeric
@attribute Eig12_AEA.dm. numeric
@attribute IC2 numeric
@attribute MATS6e numeric
@attribute nArX numeric
@attribute JGI5 numeric
@attribute MATS6m numeric
@attribute GATS6e numeric
@attribute Eig01_EA.dm. numeric
@attribute SpDiam_EA.dm. numeric
@attribute SpMax_EA.dm. numeric
@attribute SpMAD_EA.ri. numeric
@attribute SM03_EA.dm. numeric
@attribute SM05_EA.dm. numeric
@attribute Eig13_AEA.ri. numeric
@attribute pXC50 numeric

@data
{2 -0.195,3 42.958,5 50.973,6 50.925,7 19.994,8 1,11 0.931,12 0.123,13 1.065,14 -0.177,15 12.685,16 1,18 0.945,19 4.385,20 4.385,21 0.007,22 0.879,23 14.095,24 15.374,25 1.05,26 -0.859,27 2.049,28 -0.762,30 -0.028,31 4.595,32 18.059,33 -0.025,34 0.963,35 2.175,36 16.746,37 19.414,38 20.742,39 3.886,40 3.886,41 3.886,42 0.924,43 42.958,44 2.053,45 0.295,46 -0.507,47 2.7,48 50.29,49 1.573,50 0.816,51 0.301,52 3.427,53 -0.921,54 4.335,55 -0.112,57 0.025,58 0.031,59 1.161,60 1.674,61 2.974,62 1.674,63 1.41,64 1.195,65 2.324,66 -0.645,67 7.77}
{0 CHEMBL1129,1 2,2 0.029,3 31.508,5 31.429,6 21.213,7 12.172,8 2,11 0.725,12 0.115,13 0.844,14 -0.037,15 12.315,17 1,18 1.012,19 4.561,20 4.561,21 -0.042,22 0.886,23 13.658,24 14.937,25 0.878,26 -0.126,27 1.497,28 -0.111,29 0.545,30 -0.105,31 4.727,32 17.58,33 -0.056,34 0.866,35 1.583,36 16.271,37 18.914,38 20.238,39 3.838,40 3.838,41 3.838,42 0.871,43 31.508,44 2.313,45 0.295,46 0.51,47 2,48 95.17,49 1.521,50 0.838,51 0.078,52 4.255,53 0.51,54 4.543,55 0.285,57 0.053,58 0.144,59 0.763,60 3.825,61 5.335,62 3.825,63 1.404,64 3.956,65 6.703,66 -0.3,67 3.098}
{0 CHEMBL1159742,2 0.029,3 109.351,5 87.81,6 75.967,7 55.03,8 1,11 1.055,12 0.119,13 0.884,14 -0.047,15 13.03,16 4,18 1.021,19 4.515,20 4.515,21 -0.153,22 0.801,23 14.532,24 15.837,25 1.175,26 -0.238,27 1.19,28 -0.243,30 -0.102,31 4.727,32 18.658,33 -0.067,34 1.046,35 1.259,36 17.296,37 20.097,38 21.49,39 4.174,40 4.174,41 4.174,42 1.175,43 78.073,44 2.488,45 0.292,46 0.823,47 3.248,48 50.29,49 2.079,50 1.017,51 0.253,52 4.367,53 0.505,54 4.412,55 -0.294,57 0.023,58 -0.201,59 1.238,60 1.671,61 2.967,62 1.671,63 1.41,64 1.427,65 2.48,66 0.436,67 4.192}
{0 CHEMBL122679,2 0.048,3 27.911,4 1,5 32.594,6 45,7 19.994,8 1,11 0.794,12 0.123,13 0.914,14 -0.167,15 13.043,16 1,18 1.033,19 4.4,20 4.4,21 -0.067,22 0.869,23 14.526,24 15.827,25 0.829,26 -1.049,27 2.677,28 -1.044,30 -0.125,31 4.595,32 18.607,33 0.016,34 0.932,35 2.979,36 17.264,37 20.022,38 21.388,39 4.085,40 4.085,41 4.085,42 1.694,43 73.866,44 2.049,45 0.295,46 -0.625,47 2.7,48 85.367,49 1.574,50 0.747,51 0.124,52 3.427,53 -1.071,54 4.324,55 -0.147,56 1,57 0.025,58 -0.087,59 1.021,60 0.522,61 1.043,62 0.522,63 1.317,66 -0.684,67 7.721}
{0 CHEMBL122899,2 -0.193,3 33.018,5 55.135,6 30.69,7 18.524,8 3,11 1.142,12 0.122,13 1.119,14 0.983,15 12.484,16 2,18 0.509,19 4.397,20 4.397,21 -0.216,22 0.875,23 13.924,24 15.253,25 2.476,30 -0.353,31 4.595,32 18.023,33 0.905,34 1.268,36 16.661,37 19.418,38 20.794,39 3.999,40 3.999,41 3.999,42 1.55,43 33.018,44 0.669,45 0.289,46 -1.762,47 2.459,48 50.29,49 -0.394,51 -0.303,52 2.652,53 -1.871,54 3.875,55 -0.551,57 0.04,58 0.234,59 2.115,60 1.671,61 2.967,62 1.671,63 1.47,64 1.195,65 2.324,67 4.347}
{0 CHEMBL124225,2 0.05,3 49.663,5 107.547,6 21.653,7 29.393,11 0.879,12 0.117,13 0.894,14 -0.005,15 12.208,16 1,17 1,18 0.918,19 4.674,20 4.674,21 0.013,22 0.78,23 13.559,24 14.865,25 0.911,26 -0.071,27 1.227,28 0.044,29 1.002,30 0.035,31 4.949,32 17.537,33 0.051,34 0.865,35 1.198,36 16.209,37 18.88,38 20.219,39 3.846,40 3.846,41 3.846,42 0.9,43 49.663,44 2.092,45 0.305,46 -0.087,47 2.322,48 98.977,49 1.478,50 1.155,51 -0.08,52 3.776,53 -0.285,54 4.208,55 -0.013,57 0.031,58 0.071,59 0.938,60 2.156,61 3.726,62 2.156,63 1.414,64 2.4,65 3.974,66 -0.286,67 4.411}
{0 CHEMBL12488,2 -0.072,3 56.678,5 100.591,6 25.401,7 7.649,8 1,11 1.276,12 0.113,13 0.954,14 -0.223,15 12.908,16 4,18 1.222,19 4.514,20 4.514,21 -0.345,22 0.859,23 14.367,24 15.744,25 1.343,26 -1.531,27 3.43,28 -1.269,30 -0.382,31 4.727,32 18.589,33 -0.148,34 1.319,35 3.427,36 17.182,37 20.02,38 21.439,39 4.174,40 4.174,41 4.174,42 1.63,43 25.401,44 1.851,45 0.298,46 -0.766,47 2.7,48 50.29,49 1.481,50 0.681,51 0.095,52 3.694,53 -0.814,54 4.152,55 -0.45,57 0.034,58 -0.438,59 1.467,60 1.671,61 2.967,62 1.671,63 1.407,64 1.427,65 2.461,66 -0.615,67 4.119}
{0 CHEMBL125689,1 2,2 -0.022,3 40.35,5 54.729,6 37.815,7 12.172,8 3,11 0.864,12 0.118,13 0.982,14 -0.078,15 11.928,17 1,18 1.043,19 4.353,20 4.353,21 -0.054,22 0.893,23 13.272,24 14.482,25 0.91,26 -0.023,27 1.153,28 -0.018,29 1.027,30 -0.122,31 4.727,32 17.049,33 -0.057,34 1.101,35 1.455,36 15.797,37 18.354,38 19.628,39 3.684,40 3.684,41 3.684,42 0.916,43 40.35,44 2.256,45 0.283,46 -0.083,47 2.585,48 50.29,49 1.388,50 0.838,51 0.076,52 4.158,53 -0.15,54 4.582,55 0.195,57 0.04,58 0.075,59 0.765,60 2.035,61 4.069,62 2.035,63 1.402,64 1.305,65 2.491,66 -0.347,67 4.31}
{0 CHEMBL1643684,2 -0.005,3 50.331,5 55.233,6 33.018,7 21.219,8 1,11 0.895,12 0.122,13 0.868,14 0.021,15 13.003,16 1,18 0.979,19 4.491,20 4.491,21 -0.067,22 0.727,23 14.41,24 15.746,25 0.931,26 -0.151,27 1.062,28 -0.139,29 1.557,30 -0.073,31 4.595,32 18.496,33 0.007,34 0.906,35 1.041,36 17.135,37 19.881,38 21.255,39 4.059,40 4.059,41 4.059,42 0.966,43 50.331,44 2.501,45 0.313,46 0.642,47 2.7,48 117.637,49 1.692,50 1.366,51 -0.087,52 3.788,53 0.172,54 4.136,55 -0.103,57 0.024,58 -0.054,59 0.929,60 1.713,61 3.02,62 1.713,63 1.438,64 1.305,65 2.473,66 0.465,67 4.67}
{0 CHEMBL1643686,2 0.022,3 85.454,5 95.26,6 66.035,7 39.988,8 4,11 0.818,12 0.117,13 0.928,14 -0.024,15 13.447,16 2,18 1.077,19 4.461,20 4.461,21 -0.023,22 0.643,23 14.903,24 16.26,25 0.695,26 -0.137,27 0.986,28 -0.108,30 -0.036,31 5.416,32 19.078,33 -0.032,34 0.858,35 0.934,36 17.689,37 20.497,38 21.9,39 4.11,40 4.11,41 4.11,42 1.024,43 85.454,44 3.049,45 0.29,46 1.277,47 3.322,48 147.664,49 2.586,50 1.521,51 -0.013,52 5.029,53 1.24,54 3.884,55 -0.057,57 0.024,58 -0.051,59 0.772,60 1.671,61 2.967,62 1.671,63 1.449,64 1.724,65 2.967,66 1.739,67 4.638}
{0 CHEMBL175915,2 -0.007,3 50.331,5 57.561,6 30.69,7 21.648,8 2,11 0.898,12 0.122,13 0.873,14 0.021,15 13.003,16 1,18 0.979,19 4.491,20 4.491,21 -0.07,22 0.735,23 14.41,24 15.746,25 0.931,26 -0.151,27 1.062,28 -0.139,29 1.532,30 -0.096,31 4.595,32 18.496,33 0.007,34 0.939,35 1.041,36 17.135,37 19.881,38 21.255,39 4.059,40 4.059,41 4.059,42 0.966,43 50.331,44 2.501,45 0.313,46 0.642,47 2.7,48 117.637,49 1.692,50 1.364,51 -0.09,52 3.788,53 0.172,54 4.18,55 -0.103,57 0.024,58 -0.054,59 0.929,60 1.713,61 3.02,62 1.713,63 1.437,64 1.305,65 2.473,66 0.466,67 4.821}
{0 CHEMBL193667,2 0.022,3 28.357,4 1,5 32.594,6 45.445,7 19.994,8 1,11 0.742,12 0.123,13 0.877,14 -0.151,15 13.043,16 1,18 0.958,19 4.4,20 4.4,21 0.008,22 0.869,23 14.526,24 15.827,25 0.895,26 -0.97,27 2.451,28 -0.991,30 -0.056,31 4.595,32 18.607,33 0.037,34 0.881,35 2.773,36 17.264,37 20.022,38 21.388,39 4.085,40 4.085,41 4.085,42 1.284,43 28.357,44 2.049,45 0.295,46 -0.615,47 2.7,48 85.367,49 1.574,50 0.743,51 0.25,52 3.427,53 -1.069,54 4.324,55 -0.14,56 1,57 0.025,58 -0.003,59 1.089,60 0.522,61 1.043,62 0.522,63 1.327,66 -0.683,67 7.31}
{0 CHEMBL194335,2 -0.295,3 34.333,4 1,5 32.594,6 51.421,7 29.47,8 1,11 0.902,12 0.131,13 1.165,14 -0.081,15 12.683,16 1,18 0.895,19 4.256,20 4.256,21 -0.18,22 0.869,23 14.172,24 15.395,25 0.865,26 -1.038,27 2.737,28 -1.009,30 -0.292,31 4.595,32 18.097,33 0.088,34 1.093,35 2.949,36 16.82,37 19.488,38 20.794,39 3.891,40 3.891,41 3.891,42 0.874,43 34.333,44 2.039,45 0.304,46 -1.033,47 2.7,48 85.367,49 1.569,50 0.759,51 0.076,52 3.415,53 -1.325,54 4.324,55 -0.158,57 0.021,58 0.095,59 1.007,60 0.522,61 1.043,62 0.522,63 1.344,66 -0.689,67 7}
{0 CHEMBL194765,2 0.041,3 27.911,4 1,5 41.642,6 35.952,7 19.565,8 1,11 0.817,12 0.123,13 0.92,14 -0.16,15 12.958,16 1,18 1.038,19 4.39,20 4.39,21 -0.095,22 0.885,23 14.445,24 15.732,25 0.642,26 0.101,27 1.055,28 0.319,30 -0.044,31 4.595,32 18.505,33 0.096,34 0.838,35 0.945,36 17.17,37 19.92,38 21.282,39 4.078,40 4.078,41 4.078,42 1.687,43 73.866,44 1.652,45 0.3,46 -0.619,47 2.7,48 85.367,49 1.076,50 0.744,51 0.038,52 3.291,53 -0.987,54 4.404,55 0.004,56 1,57 0.028,58 -0.127,59 0.858,60 0.522,61 1.043,62 0.522,63 1.317,66 -0.637,67 4.387}
{0 CHEMBL195535,1 2,2 0.005,3 23.319,5 23.67,6 23.698,7 17.842,8 4,11 0.794,12 0.117,13 0.928,14 -0.097,15 12.558,17 1,18 1.018,19 4.437,20 4.437,21 -0.051,22 0.885,23 13.931,24 15.248,25 0.887,26 -0.091,27 1.344,28 -0.055,29 0.818,30 -0.088,31 4.727,32 17.957,33 -0.056,34 0.975,35 1.524,36 16.613,37 19.322,38 20.681,39 3.957,40 3.957,41 3.957,42 0.903,43 23.319,44 2.298,45 0.289,46 0.811,47 2.585,48 50.29,49 1.511,50 0.838,51 0.09,52 4.166,53 -0.083,54 4.574,55 0.229,57 0.047,58 0.102,59 0.794,60 2.612,61 4.612,62 2.612,63 1.429,64 2.587,65 4.622,67 3.796}
{0 CHEMBL209655,1 2,2 0.047,3 179.924,4 1,5 30.123,6 151.7,7 161.28,8 4,11 0.893,12 0.107,13 0.917,14 -0.155,15 14.123,18 1.168,19 4.843,20 4.843,21 0.083,22 0.657,23 15.705,24 17.104,25 0.742,26 0.01,27 1.054,28 0.053,30 0.104,31 5.416,32 20.092,33 -0.151,34 1.081,35 1.195,36 18.638,37 21.608,38 23.089,39 4.579,40 4.579,41 4.579,42 1.02,43 179.924,44 3.278,45 0.268,46 1.425,47 3.907,48 42.683,49 2.816,50 1.607,51 -0.137,52 5.58,53 1.38,54 4.177,55 0.101,57 0.013,58 -0.079,59 0.712,60 2.265,61 3.523,62 2.265,63 1.448,64 2.307,65 4.046,66 2,67 4.018}
{0 CHEMBL209708,2 -0.021,3 239.584,5 71.103,6 190.289,7 192.938,11 1.011,12 0.105,13 0.989,14 -0.084,15 13.776,18 1.093,19 4.843,20 4.843,21 -0.056,22 0.687,23 15.308,24 16.621,25 0.885,26 -0.035,27 1.084,28 -0.027,29 1.281,30 0.045,31 5.476,32 19.478,33 -0.1,34 1.163,35 1.078,36 18.103,37 20.937,38 22.343,39 4.234,40 4.234,41 4.234,42 1.034,43 239.584,44 3.278,45 0.279,46 2.303,47 4.044,48 97.435,49 3.011,50 1.63,51 -0.038,52 5.58,53 2.242,54 4.642,55 -0.005,57 0.018,58 -0.083,59 0.928,60 2.443,61 4.174,62 2.443,63 1.419,64 3.306,65 5.296,66 2.473,67 4.699}
{0 CHEMBL211114,2 0.041,3 198.932,5 51.554,6 200.185,7 163.544,8 5,11 0.917,12 0.11,13 0.932,14 -0.136,15 13.676,17 1,18 1.159,19 4.843,20 4.843,21 0.132,22 0.684,23 15.212,24 16.519,25 0.875,26 -0.005,27 1.069,28 0.042,30 0.173,31 5.476,32 19.367,33 -0.142,34 0.978,35 1.169,36 18.001,37 20.823,38 22.22,39 4.218,40 4.218,41 4.218,42 1.016,43 198.932,44 3.278,45 0.277,46 1.941,47 3.755,48 25.145,49 2.82,50 1.576,51 -0.066,52 5.58,53 1.518,54 4.501,55 0.056,57 0.016,58 -0.087,59 0.747,60 2.265,61 3.523,62 2.265,63 1.41,64 2.307,65 4.046,66 2.128,67 4.125}
{0 CHEMBL211259,2 0.104,3 198.098,5 54.883,6 165.024,7 164.404,8 2,11 0.776,12 0.107,13 0.882,14 -0.096,15 13.756,18 1.082,19 4.843,20 4.843,21 0.199,22 0.666,23 15.294,24 16.61,25 1.045,26 -0.077,27 1.371,28 0.007,29 1.642,30 0.254,31 5.476,32 19.471,33 -0.1,34 0.88,35 1.359,36 18.095,37 20.931,38 22.338,39 4.234,40 4.234,41 4.234,42 1.046,43 198.098,44 3.278,45 0.268,46 1.941,47 3.858,48 36.916,49 2.94,50 1.703,51 -0.023,52 5.58,53 1.598,54 4.446,55 0.014,57 0.015,58 -0.08,59 0.978,60 2.265,61 3.523,62 2.265,63 1.458,64 2.345,65 4.066,66 2.317,67 5.357}
{0 CHEMBL212035,2 0.078,3 202.05,5 40.311,6 205.069,7 162.138,8 5,11 0.893,12 0.108,13 0.904,14 -0.127,15 13.676,17 1,18 1.139,19 4.843,20 4.843,21 0.141,22 0.686,23 15.213,24 16.519,25 0.835,26 -0.048,27 1.22,28 0.025,30 0.226,31 5.476,32 19.367,33 -0.138,34 1.005,35 1.142,36 18.001,37 20.823,38 22.221,39 4.218,40 4.218,41 4.218,42 1.051,43 202.05,44 3.278,45 0.273,46 1.518,47 3.858,48 25.145,49 2.821,50 1.618,51 -0.112,52 5.58,53 1.38,54 4.446,55 0.03,57 0.016,58 -0.106,59 0.833,60 2.265,61 3.523,62 2.265,63 1.439,64 2.307,65 4.046,66 2.044,67 4.638}
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{0 CHEMBL219228,2 -0.145,3 33.843,5 32.495,6 22.123,7 20.997,8 4,11 0.919,12 0.104,13 1.078,14 -0.048,15 11.991,18 1.043,19 4.38,20 4.38,21 -0.124,22 0.89,23 13.281,24 14.472,25 1.128,26 -0.045,27 1.066,28 -0.017,29 1.149,30 -0.158,31 5.476,32 16.971,33 -0.066,34 1.16,35 1.242,36 15.743,37 18.237,38 19.484,39 3.614,40 3.614,41 3.614,42 1.107,43 33.843,44 2.848,45 0.282,46 0.831,47 2.322,48 118.118,49 2.162,50 1.106,51 0.064,52 4.8,53 0.79,54 4.888,55 -0.16,57 0.034,58 -0.129,59 1.131,60 2.341,61 3.925,62 2.341,63 1.453,64 2.494,65 4.279,66 0.539,67 4.362}
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{0 CHEMBL222280,1 2,2 0.024,3 23.618,5 23.67,6 18.028,7 12.172,8 2,11 0.908,12 0.115,13 0.786,14 -0.028,15 11.744,17 1,18 1.088,19 4.304,20 4.304,21 -0.052,22 0.904,23 13.049,24 14.246,25 0.936,26 -0.053,27 1.236,28 -0.014,29 1.171,30 -0.068,31 4.727,32 16.762,33 -0.059,34 1.047,35 1.438,36 15.529,37 18.037,38 19.291,39 3.6,40 3.6,41 3.6,42 1.265,43 69.572,44 2.212,45 0.286,46 -0.084,47 2,48 50.29,49 1.379,50 0.837,51 0.07,52 4.154,53 -0.587,54 4.522,55 0.099,57 0.038,58 -0.081,59 0.819,60 1.722,61 3.035,62 1.722,63 1.373,64 1.305,65 2.491,66 -0.468,67 3.917}
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{0 CHEMBL235001,2 -0.038,3 65.805,5 36.022,6 65.805,7 47.381,8 1,11 1.099,12 0.127,13 0.948,14 -0.109,15 12.565,16 1,18 1.174,19 4.493,20 4.493,21 -0.187,22 0.727,23 14.081,24 15.336,25 1.134,26 -0.497,27 2.175,28 -0.534,30 -0.183,32 18.109,33 -0.101,34 1.073,35 2.768,36 16.793,37 19.535,38 20.885,39 4.02,40 4.02,41 4.02,42 1.401,43 65.805,44 2,45 0.296,46 -0.917,47 2.807,48 50.29,49 1.5,50 0.743,51 -0.386,52 3.247,53 -1,54 3.534,55 -0.307,57 0.024,58 -0.239,59 1.334,60 1.678,61 2.985,62 1.678,63 1.413,64 1.195,65 2.324,66 -0.74,67 6.383}
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{0 CHEMBL235668,2 0.105,3 17.866,4 1,5 46.833,6 5.829,7 3.124,8 1,11 0.696,12 0.123,13 0.791,14 -0.112,15 12.692,18 1.039,19 4.385,20 4.385,21 0.053,22 0.877,23 14.176,24 15.473,25 0.966,26 -0.839,27 2.425,28 -0.816,29 1.799,30 0.071,31 4.595,32 18.264,33 -0.041,34 0.723,35 2.626,36 16.919,37 19.69,38 21.061,39 4.068,40 4.068,41 4.068,42 1.48,43 17.866,44 2.083,45 0.295,46 -0.499,47 2.322,48 108.909,49 1.154,50 0.744,51 0.214,52 3.427,53 -0.95,54 4.385,55 -0.2,56 1,57 0.025,58 -0.139,59 1.154,60 1.392,61 2.211,62 1.392,63 1.344,64 1.048,65 1.743,66 -0.636,67 7.699}
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{0 CHEMBL66531,2 0.022,3 28.357,4 1,5 32.594,6 45.445,7 19.994,8 1,11 0.742,12 0.123,13 0.877,14 -0.151,15 13.043,16 1,18 0.958,19 4.4,20 4.4,21 0.008,22 0.869,23 14.526,24 15.827,25 0.895,26 -0.97,27 2.451,28 -0.991,30 -0.056,31 4.595,32 18.607,33 0.037,34 0.881,35 2.773,36 17.264,37 20.022,38 21.388,39 4.085,40 4.085,41 4.085,42 1.284,43 28.357,44 2.049,45 0.295,46 -0.615,47 2.7,48 85.367,49 1.574,50 0.743,51 0.25,52 3.427,53 -1.069,54 4.324,55 -0.14,56 1,57 0.025,58 -0.003,59 1.089,60 0.522,61 1.043,62 0.522,63 1.327,66 -0.683,67 7.678}
{0 CHEMBL788,1 2,2 0.01,3 79.004,5 23.67,6 18.028,7 68.954,8 2,11 0.917,12 0.115,13 0.78,14 -0.01,15 11.744,17 1,18 1.11,19 4.304,20 4.304,21 -0.063,22 0.904,23 13.049,24 14.246,25 0.919,26 -0.031,27 1.184,28 -0.012,29 1.21,30 -0.113,31 4.727,32 16.762,33 -0.055,34 1.096,35 1.436,36 15.529,37 18.037,38 19.291,39 3.6,40 3.6,41 3.6,42 1.285,43 22.222,44 2.206,45 0.286,46 -0.084,47 2,48 50.29,49 1.379,50 0.837,51 0.032,52 4.154,53 -0.587,54 4.522,55 0.153,57 0.038,58 -0.079,59 0.755,60 1.722,61 3.035,62 1.722,63 1.347,64 1.305,65 2.491,66 -0.479,67 3.804}
{0 CHEMBL87371,2 0.035,3 170.236,5 16.405,6 114.198,7 111.888,11 1.004,12 0.122,13 0.943,14 0.062,15 14.276,18 0.959,19 4.855,20 4.855,21 -0.081,22 0.735,23 15.827,24 17.294,25 0.969,26 -0.369,27 1.663,28 -0.228,30 -0.005,31 4.443,32 20.328,33 0.057,34 0.928,35 1.56,36 18.827,37 21.859,38 23.378,39 4.705,40 4.705,41 4.705,42 0.756,43 133.15,44 2.874,45 0.295,46 0.861,47 3.755,48 69.458,49 2.672,50 1.401,51 0.006,52 4.676,53 0.668,54 4.24,55 -0.076,56 2,57 0.024,58 0.066,59 0.975,60 0.98,61 1.96,62 0.98,63 1.386,66 0.932,67 6.114}
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{0 CHEMBL917,1 2,2 -0.009,3 29.683,5 23.67,6 18.028,7 12.172,8 2,11 0.822,12 0.115,13 0.956,14 -0.148,15 11.744,17 1,18 1.061,19 4.304,20 4.304,21 0.022,22 0.904,23 13.049,24 14.246,25 1.121,26 -0.104,27 1.573,28 -0.064,29 0.843,30 0.002,31 4.727,32 16.762,33 -0.072,34 0.938,35 1.764,36 15.529,37 18.037,38 19.291,39 3.6,40 3.6,41 3.6,42 0.993,43 29.683,44 2.224,45 0.286,46 -0.084,47 2,48 50.29,49 1.379,50 0.837,51 0.108,52 4.154,53 -0.587,54 4.522,55 -0.003,57 0.038,58 0.013,59 0.986,60 1.722,61 3.035,62 1.722,63 1.409,64 1.305,65 2.491,66 -0.437,67 3.2}