@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3486

@attribute molecule_id {CHEMBL1093727,CHEMBL141732,CHEMBL142996,CHEMBL1450,CHEMBL1529387,CHEMBL1714424,CHEMBL1784555,CHEMBL1784556,CHEMBL1784557,CHEMBL1784558,CHEMBL1784559,CHEMBL1784560,CHEMBL1784561,CHEMBL1784562,CHEMBL1784563,CHEMBL1784564,CHEMBL1784565,CHEMBL1784566,CHEMBL1784567,CHEMBL1784568,CHEMBL1784569,CHEMBL1784570,CHEMBL1784571,CHEMBL1784572,CHEMBL1784573,CHEMBL1784574,CHEMBL1784575,CHEMBL1784576,CHEMBL1784577,CHEMBL1784578,CHEMBL1784579,CHEMBL1784580,CHEMBL1784581,CHEMBL1784582,CHEMBL1784583,CHEMBL1784584,CHEMBL1784585,CHEMBL1784586,CHEMBL1784587,CHEMBL1784588,CHEMBL1784589,CHEMBL1784590,CHEMBL1784591,CHEMBL1784592,CHEMBL1784593,CHEMBL1784594,CHEMBL1784595,CHEMBL1784596,CHEMBL1784706,CHEMBL1784707,CHEMBL1784708,CHEMBL1784709,CHEMBL1784710,CHEMBL1784711,CHEMBL1784712,CHEMBL1784713,CHEMBL1784714,CHEMBL1784715,CHEMBL1784716,CHEMBL1784717,CHEMBL199572,CHEMBL199574,CHEMBL211501,CHEMBL2170881,CHEMBL2170884,CHEMBL2170887,CHEMBL2178105,CHEMBL2178108,CHEMBL2178109,CHEMBL217893,CHEMBL217897,CHEMBL217951,CHEMBL218467,CHEMBL218703,CHEMBL219855,CHEMBL219856,CHEMBL222556,CHEMBL224182,CHEMBL269671,CHEMBL275638,CHEMBL370865,CHEMBL372561,CHEMBL387254,CHEMBL397686,CHEMBL413583,CHEMBL429023,CHEMBL435137,CHEMBL446825,CHEMBL449358,CHEMBL451880,CHEMBL475813,CHEMBL475814,CHEMBL481680,CHEMBL483161,CHEMBL483552,CHEMBL483994,CHEMBL483995,CHEMBL484294,CHEMBL484305,CHEMBL484531,CHEMBL484594,CHEMBL484595,CHEMBL484602,CHEMBL484780,CHEMBL486489,CHEMBL486490,CHEMBL486697,CHEMBL487518,CHEMBL503135,CHEMBL505315,CHEMBL519160,CHEMBL519836,CHEMBL520008,CHEMBL520306,CHEMBL520999,CHEMBL582694,CHEMBL586157,CHEMBL600255,CHEMBL973}
@attribute SdssC numeric
@attribute SAdon numeric
@attribute C.044 numeric
@attribute P_VSA_e_5 numeric
@attribute O.057 numeric
@attribute NsOH numeric
@attribute SsOH numeric
@attribute nArNHR numeric
@attribute CATS2D_01_AA numeric
@attribute O. numeric
@attribute P_VSA_p_2 numeric
@attribute C.030 numeric
@attribute C.035 numeric
@attribute CATS2D_02_AA numeric
@attribute N.075 numeric
@attribute NaaN numeric
@attribute nPyrimidines numeric
@attribute nTriazoles numeric
@attribute SaaN numeric
@attribute SRW09 numeric
@attribute nO numeric
@attribute piPC06 numeric
@attribute SssNH numeric
@attribute PHI numeric
@attribute SpMAD_EA.bo. numeric
@attribute SM11_EA.bo. numeric
@attribute SM12_EA.bo. numeric
@attribute N.073 numeric
@attribute piPC07 numeric
@attribute P_VSA_LogP_4 numeric
@attribute P_VSA_MR_7 numeric
@attribute SM10_EA.bo. numeric
@attribute CATS2D_03_DA numeric
@attribute S2K numeric
@attribute nR05 numeric
@attribute CATS2D_03_AA numeric
@attribute SM06_EA.bo. numeric
@attribute PCD numeric
@attribute SM07_EA.bo. numeric
@attribute SM08_EA.bo. numeric
@attribute SdO numeric
@attribute P_VSA_MR_2 numeric
@attribute P_VSA_m_3 numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpDiam_EA.bo. numeric
@attribute SpMax_EA.bo. numeric
@attribute C.040 numeric
@attribute H.051 numeric
@attribute SM05_EA.bo. numeric
@attribute piPC05 numeric
@attribute SM09_EA.bo. numeric
@attribute Chi1_EA.dm. numeric
@attribute NdssC numeric
@attribute SM13_EA.bo. numeric
@attribute SM14_EA.bo. numeric
@attribute SM15_EA.bo. numeric
@attribute N. numeric
@attribute NdO numeric
@attribute O.058 numeric
@attribute CATS2D_07_DL numeric
@attribute piID numeric
@attribute piPC04 numeric
@attribute pXC50 numeric

@data
{1 -0.718,2 42.683,4 89.828,5 1,6 1,7 10.646,10 9.8,11 106.614,14 1,15 1,16 1,19 4.452,21 4,22 6.68,24 4.863,25 2,26 16.999,27 18.536,29 7.165,30 91.805,31 16.786,32 15.57,34 7.076,37 9.875,38 3.476,39 11.011,40 12.667,41 12.371,42 125.141,43 104.788,44 4.622,45 4.622,46 7.622,47 4.622,48 1,50 8.014,51 6.246,52 13.999,53 10.335,54 1,55 20.013,56 21.54,57 23.041,58 2.4,59 1,60 1,61 1,62 10.648,63 5.595,64 4.523}
{0 CHEMBL141732,1 -1.499,2 60.694,4 67.828,5 1,6 1,7 9.695,10 6.3,11 116.898,20 7.239,21 2,22 5.202,23 2.288,24 4.134,25 1.86,26 15.556,27 16.966,29 5.3,30 89.135,32 14.319,34 5.692,37 9.163,38 1.572,39 10.159,40 11.709,41 11.825,42 124.48,43 112.709,44 3.89,45 3.89,46 6.89,47 3.89,48 2,50 7.432,51 5.088,52 12.861,53 22.815,54 3,55 18.25,56 19.634,57 20.945,58 6.3,59 1,60 1,61 2,62 7.62,63 4.803,64 4.497}
{0 CHEMBL142996,1 -0.852,2 60.694,4 67.828,5 1,6 1,7 9.886,10 5.1,11 116.898,20 7.239,21 2,22 5.663,23 2.656,24 4.343,25 1.954,26 15.638,27 17.095,29 6.023,30 89.135,32 14.452,34 6.58,37 9.324,38 2.577,39 10.184,40 11.851,41 12.121,42 79.599,43 67.828,44 3.91,45 3.91,46 6.91,47 3.91,48 2,50 7.406,51 5.554,52 12.919,53 18.661,54 3,55 18.35,56 19.764,57 21.059,58 5.1,59 1,60 1,61 4,62 9.139,63 5.15,64 4.585}
{0 CHEMBL1450,1 -0.686,2 42.683,4 92.973,5 1,6 1,7 10.415,10 6.7,11 92.973,21 3,22 5.982,24 4.519,25 1.942,26 16.198,27 17.67,29 6.253,30 103.24,31 39.149,32 14.889,33 1,34 6.828,37 9.548,38 2.608,39 10.553,40 12.169,41 25.336,42 92.973,43 92.973,44 4.265,45 4.265,46 7.265,47 4.265,50 7.717,51 5.858,52 13.371,53 6.684,54 4,55 19.038,56 20.491,57 21.892,59 2,60 2,61 1,62 10.216,63 5.355,64 5}
{0 CHEMBL1529387,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.549,20 6.605,22 5.892,23 3.351,24 2.847,25 2.075,26 16.57,27 18.104,28 1,29 6.193,30 80.016,31 68.245,32 15.165,33 1,34 4.649,35 1,36 1,37 9.522,38 3.034,39 10.592,40 12.287,44 4.494,45 4.494,46 7.494,47 4.494,49 3,50 7.573,51 5.693,52 13.582,53 19.236,55 19.561,56 21.076,57 22.557,58 16.1,62 9.469,63 5.234,64 4}
{0 CHEMBL1714424,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.595,20 6.605,22 6.093,23 3.346,24 3.077,25 2.049,26 16.621,27 18.148,28 2,29 6.415,30 62.005,31 50.234,32 15.219,33 1,34 4.884,35 1,36 1,37 9.597,38 3.107,39 10.68,40 12.353,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.811,52 13.649,53 22.359,55 19.602,56 21.112,57 22.59,58 14.7,62 9.703,63 5.307,64 6.215}
{0 CHEMBL1784555,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.63,20 6.605,22 6.108,23 3.364,24 3.549,25 2.019,26 16.622,27 18.149,28 2,29 6.442,30 62.005,31 50.234,32 15.22,33 1,34 5.494,35 1,36 1,37 9.6,38 3.114,39 10.681,40 12.354,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.825,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 13.5,61 1,62 9.811,63 5.322,64 6.004}
{0 CHEMBL1784556,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.66,20 6.605,22 6.118,23 3.378,24 4.047,25 1.983,26 16.622,27 18.149,28 2,29 6.453,30 62.005,31 50.234,32 15.22,33 1,34 6.127,35 1,36 1,37 9.601,38 3.119,39 10.681,40 12.355,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.833,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 12.5,61 1,62 9.909,63 5.327,64 6.553}
{0 CHEMBL1784557,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.686,20 6.605,22 6.125,23 3.389,24 4.57,25 1.957,26 16.622,27 18.149,28 2,29 6.46,30 62.005,31 50.234,32 15.22,33 1,34 6.78,35 1,36 1,37 9.602,38 3.121,39 10.681,40 12.355,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.836,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 11.6,61 1,62 9.998,63 5.332,64 6.086}
{0 CHEMBL1784558,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.708,20 6.605,22 6.127,23 3.398,24 5.116,25 1.926,26 16.622,27 18.149,28 2,29 6.465,30 62.005,31 50.234,32 15.22,33 1,34 7.451,35 1,36 1,37 9.604,38 3.123,39 10.681,40 12.355,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.839,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 10.9,61 1,62 10.079,63 5.337,64 5.377}
{0 CHEMBL1784559,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.727,20 6.605,22 6.129,23 3.406,24 5.683,25 1.904,26 16.622,27 18.149,28 2,29 6.466,30 62.005,31 50.234,32 15.221,33 1,34 8.14,35 1,36 1,37 9.605,38 3.123,39 10.681,40 12.356,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.842,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 10.2,61 1,62 10.155,63 5.341,64 4.62}
{0 CHEMBL1784560,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.744,20 6.605,22 6.131,23 3.412,24 6.27,25 1.878,26 16.622,27 18.149,28 2,29 6.468,30 62.005,31 50.234,32 15.221,33 1,34 8.844,35 1,36 1,37 9.606,38 3.123,39 10.681,40 12.356,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.69,51 5.845,52 13.65,53 22.359,55 19.602,56 21.112,57 22.59,58 9.6,61 1,62 10.225,63 5.346,64 4.301}
{0 CHEMBL1784561,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.656,20 6.605,22 6.166,23 3.373,24 3.322,25 2.049,26 16.703,27 18.219,28 2,29 6.484,30 62.005,31 50.234,32 15.304,33 1,34 5.029,35 1,36 1,37 9.696,38 3.119,39 10.806,40 12.449,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.848,51 5.851,52 13.751,53 26.77,55 19.667,56 21.169,57 22.641,58 12.5,62 9.909,63 5.351,64 7.108}
{0 CHEMBL1784562,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.653,20 7.664,22 6.159,23 3.381,24 2.623,25 2.03,26 16.647,27 18.17,28 2,29 6.502,30 62.005,31 50.234,32 15.247,33 1,34 4.48,35 1,36 1,37 9.64,38 3.127,39 10.727,40 12.388,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.757,51 5.857,52 13.683,53 23.829,55 19.621,56 21.128,57 22.604,58 14.3,62 9.997,63 5.358,64 6.377}
{0 CHEMBL1784563,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.552,20 6.605,22 6.13,23 3.311,24 2.918,25 2.081,26 16.629,27 18.155,28 2,29 6.45,30 62.005,31 59.71,32 15.228,33 1,34 4.729,35 1,36 1,37 9.611,38 3.215,39 10.691,40 12.364,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.7,51 5.831,52 13.659,53 20.888,55 19.607,56 21.117,57 22.594,58 15.6,62 9.811,63 5.329,64 6.097}
{0 CHEMBL1784564,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.509,20 6.605,22 6.166,23 3.277,24 2.81,25 2.107,26 16.639,27 18.164,28 2,29 6.484,30 62.005,31 67.265,32 15.24,33 1,34 4.622,35 1,36 1,37 9.629,38 3.313,39 10.704,40 12.379,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.71,51 5.851,52 13.67,53 21.758,55 19.615,56 21.124,57 22.6,58 16.7,62 9.908,63 5.351,64 5.959}
{0 CHEMBL1784565,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.282,20 6.605,22 6.138,23 3.103,24 3.652,25 2.014,26 16.642,27 18.164,28 2,29 6.494,30 62.005,31 50.234,32 15.245,33 1,34 5.487,35 1,36 1,37 9.659,38 3.121,39 10.744,40 12.394,42 44.88,43 44.88,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.806,51 5.851,52 13.685,53 24.108,55 19.614,56 21.121,57 22.597,58 14.7,62 9.998,63 5.351,64 5.602}
{0 CHEMBL1784566,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.272,20 6.605,22 6.138,23 3.094,24 3.875,25 2.014,26 16.642,27 18.164,28 2,29 6.494,30 62.005,31 50.234,32 15.245,33 1,34 5.691,35 1,36 1,37 9.659,38 3.121,39 10.744,40 12.394,43 44.88,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.806,51 5.851,52 13.685,53 23.069,55 19.614,56 21.121,57 22.597,58 15.6,62 9.998,63 5.351,64 6.215}
{0 CHEMBL1784567,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 11.934,20 6.605,22 6.235,23 2.799,24 2.933,25 2.048,26 18.293,27 19.919,28 2,29 6.549,30 62.005,31 50.234,32 16.696,33 1,34 4.265,35 1,36 1,37 10.414,38 3.123,39 11.853,40 13.513,43 72.507,44 5.18,45 5.18,46 8.18,47 5.18,49 3,50 8.648,51 5.889,52 15.066,53 24.617,55 21.535,56 23.163,57 24.789,58 15.2,62 10.079,63 5.393,64 6.886}
{0 CHEMBL1784568,2 18.011,3 1,4 11,8 1,9 1,10 2.4,11 80.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.657,20 6.605,21 1,22 6.231,23 3.34,24 4.317,25 2.056,26 16.66,27 18.192,28 2,29 6.571,30 62.005,31 50.234,32 15.291,33 1,34 6.914,35 1,36 1,37 9.761,38 4.045,39 10.76,40 12.465,42 11,43 11,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.795,51 6.027,52 13.705,53 30.2,55 19.627,56 21.138,57 22.606,58 11.9,61 1,62 11.432,63 5.519,64 5.268}
{0 CHEMBL1784569,2 18.011,3 1,8 1,9 1,11 72.533,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.698,20 7.154,22 6.19,23 3.394,24 3.429,25 1.979,26 16.642,27 18.166,28 2,29 6.535,30 62.005,31 50.234,32 15.242,33 1,34 5.577,35 2,36 1,37 9.636,38 3.136,39 10.718,40 12.383,42 47.084,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.74,51 5.88,52 13.677,53 34.209,55 19.617,56 21.125,57 22.601,58 15,61 2,62 10.29,63 5.39,64 5.456}
{0 CHEMBL1784570,2 18.011,3 1,4 11,8 1,9 1,10 2.4,11 83.533,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.689,20 6.605,21 1,22 6.195,23 3.381,24 3.854,25 1.957,26 16.642,27 18.166,28 2,29 6.544,30 73.005,31 50.234,32 15.242,33 1,34 6.144,35 1,36 2,37 9.637,38 3.137,39 10.716,40 12.383,43 11,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.736,51 5.896,52 13.676,53 35.75,55 19.617,56 21.125,57 22.601,58 14.6,62 10.41,63 5.395,64 4}
{0 CHEMBL1784571,2 36.022,3 1,8 2,9 1,11 87.42,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.649,20 6.605,22 6.138,23 6.798,24 3.75,25 2.014,26 16.642,27 18.164,28 2,29 6.494,30 80.016,31 68.245,32 15.245,33 1,34 5.577,35 1,36 1,37 9.659,38 3.121,39 10.744,40 12.394,42 105.94,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.806,51 5.851,52 13.685,53 45.888,55 19.614,56 21.121,57 22.597,58 14.3,61 4,62 9.998,63 5.351,64 4.301}
{0 CHEMBL1784572,2 18.011,3 1,4 11,8 1,9 1,10 2.4,11 80.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.616,20 6.605,21 1,22 6.138,23 3.329,24 3.75,25 2.014,26 16.642,27 18.164,28 2,29 6.494,30 62.005,31 50.234,32 15.245,33 1,34 5.577,35 1,36 1,37 9.659,38 3.121,39 10.744,40 12.394,42 116.94,43 11,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.806,51 5.851,52 13.685,53 32.516,55 19.614,56 21.121,57 22.597,58 12.2,61 3,62 9.998,63 5.351,64 4.357}
{0 CHEMBL1784573,2 18.011,3 1,8 1,9 1,11 100.468,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.576,20 6.605,22 6.208,23 3.308,24 3.461,25 2.056,26 16.736,27 18.249,28 2,29 6.559,30 78.607,31 50.234,32 15.338,33 1,34 5.308,35 1,36 1,37 9.735,38 3.278,39 10.845,40 12.485,44 4.497,45 4.497,46 7.497,47 4.497,48 1,49 3,50 7.883,51 5.889,52 13.788,53 27.386,55 19.695,56 21.195,57 22.665,58 15.8,62 10.155,63 5.393,64 6}
{0 CHEMBL1784574,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.472,20 6.605,22 6.221,23 3.174,24 3.516,25 2.039,26 16.811,27 18.321,28 2,29 6.526,30 62.005,31 50.234,32 15.406,33 1,34 5.238,35 1,36 1,37 9.776,38 3.126,39 10.915,40 12.543,43 14.96,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.954,51 5.886,52 13.861,53 27.956,55 19.769,56 21.266,57 22.735,58 12.5,62 10.006,63 5.413,64 7.456}
{0 CHEMBL1784575,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.299,20 6.605,22 6.116,23 3.064,24 2.991,25 2.089,26 16.706,27 18.224,28 2,29 6.424,30 62.005,31 89.383,32 15.303,33 1,34 4.666,35 1,36 1,37 9.674,38 3.116,39 10.786,40 12.438,43 14.96,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.804,51 5.828,52 13.745,53 23.096,55 19.674,56 21.177,57 22.65,58 17.9,62 9.713,63 5.329,64 6.26}
{0 CHEMBL1784576,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 11.781,20 6.605,22 6.293,23 2.618,24 4.025,25 2.009,26 16.913,27 18.419,28 2,29 6.638,30 62.005,31 50.234,32 15.504,33 1,34 5.802,35 1,36 1,37 9.869,38 3.136,39 11.029,40 12.64,42 89.761,43 89.761,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 8.085,51 5.992,52 13.967,53 29.918,55 19.869,56 21.363,57 22.832,58 14.7,62 10.252,63 5.49,64 6.268}
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{0 CHEMBL199572,1 -1.317,2 42.683,4 92.973,5 1,6 1,7 9.291,10 7.1,11 96.098,14 1,21 3,22 5.988,24 4.849,25 2.053,26 15.926,27 17.4,29 6.387,30 98.588,32 14.716,34 7.225,37 9.511,38 3.305,39 10.389,40 12.076,41 24.05,42 92.973,43 92.973,44 4.02,45 4.02,46 7.02,47 4.02,48 2,50 7.565,51 5.872,52 13.166,53 13.225,54 2,55 18.678,56 20.11,57 21.429,58 2.4,59 2,60 2,61 2,62 10.252,63 5.354,64 4.371}
{0 CHEMBL199574,1 -1.423,2 60.694,4 92.973,5 1,6 1,7 9.161,10 8.6,11 110.984,21 3,22 6.253,23 2.655,24 4.35,25 2.082,26 16.555,27 18.058,29 6.607,30 98.588,32 15.208,34 6.427,37 9.713,38 3.505,39 10.753,40 12.413,41 23.577,42 92.973,43 92.973,44 4.386,45 4.386,46 7.386,47 4.386,48 2,50 7.827,51 6.012,52 13.655,53 13.894,54 2,55 19.46,56 20.94,57 22.373,58 2.9,59 2,60 2,61 2,62 10.458,63 5.421,64 4.785}
{0 CHEMBL211501,1 -2.921,2 78.705,4 201.408,5 1,6 1,7 10.385,10 11.4,11 237.429,14 3,20 2.944,21 9,22 5.493,23 4.742,24 13.221,25 1.691,26 15.646,27 17.066,29 5.718,30 217.453,32 14.366,33 3,34 15.829,36 1,37 9.232,38 1.181,39 10.235,40 11.738,41 62.913,42 272.034,43 201.408,44 4.084,45 4.084,46 7.084,47 4.084,48 5,49 3,50 7.573,51 5.402,52 12.922,53 28.777,54 4,55 18.4,56 19.811,57 21.175,58 2.5,59 5,60 5,61 2,62 8.731,63 5.081,64 5}
{0 CHEMBL2170881,1 -0.765,2 42.683,4 111.828,5 1,6 1,7 10.766,10 13.6,11 128.613,14 2,15 1,16 1,19 4.481,20 6.581,21 6,22 6.844,24 4.894,25 1.975,26 17.158,27 18.687,29 7.352,30 91.805,31 16.786,32 15.725,34 7.357,35 1,37 10.022,38 3.589,39 11.192,40 12.823,41 12.549,42 147.141,43 126.788,44 4.648,45 4.648,46 7.648,47 4.648,48 1,50 8.204,51 6.379,52 14.169,53 17.117,54 1,55 20.165,56 21.687,57 23.188,58 2.3,59 1,60 1,62 11.384,63 5.725,64 4.523}
{0 CHEMBL2170884,1 -0.764,2 42.683,4 100.828,5 1,6 1,7 10.902,10 9.6,11 117.613,14 1,15 1,16 1,19 4.544,21 5,22 6.863,24 6.355,25 2.001,26 17.118,27 18.657,29 7.373,30 91.805,31 16.786,32 15.705,34 9.349,37 10.067,38 4.56,39 11.159,40 12.827,41 12.715,42 136.141,43 115.788,44 4.647,45 4.647,46 7.647,47 4.647,48 1,50 8.181,51 6.466,52 14.13,53 17.416,54 1,55 20.126,56 21.653,57 23.152,58 1.9,59 1,60 1,61 1,62 12.55,63 5.817,64 4.523}
{0 CHEMBL2170887,1 -0.759,2 42.683,4 89.828,5 1,6 1,7 10.665,10 9.8,11 106.614,14 1,15 1,16 1,19 4.434,21 4,22 6.741,24 5.302,25 2,26 17.086,27 18.623,29 7.238,30 91.805,31 55.934,32 15.651,34 7.481,37 9.942,38 3.452,39 11.098,40 12.742,41 12.423,42 125.141,43 104.788,44 4.647,45 4.647,46 7.647,47 4.647,48 1,50 8.104,51 6.3,52 14.085,53 9.917,54 1,55 20.105,56 21.632,57 23.138,58 2.4,59 1,60 1,61 2,62 10.708,63 5.637,64 4.523}
{0 CHEMBL2178105,1 -0.296,2 18.011,3 1,4 25.145,10 3.2,11 59.941,15 1,16 1,19 4.358,20 6.823,21 1,22 6.053,23 2.766,24 4.48,25 2.065,26 16.569,27 18.067,29 6.424,30 46.635,31 134.231,32 15.201,34 6.222,35 1,37 9.669,38 3.074,39 10.746,40 12.388,41 12.296,42 25.145,43 25.145,44 4.403,45 4.403,46 7.403,47 4.403,48 1,50 7.81,51 5.839,52 13.658,53 16.224,54 1,55 19.484,56 20.964,57 22.407,58 6.5,59 1,60 1,62 9.9,63 5.349,64 5.714}
{0 CHEMBL2178108,1 0.042,2 18.011,3 1,4 25.145,8 1,10 3.2,11 59.941,15 1,16 1,19 4.323,20 6.804,21 1,22 5.388,23 3.159,24 3.905,25 2.01,26 15.889,27 17.326,28 1,29 5.586,30 47.064,31 55.934,32 14.592,34 5.268,35 1,37 9.277,38 2.102,39 10.318,40 11.897,41 11.352,42 25.145,43 25.145,44 4.077,45 4.077,46 7.077,47 4.077,49 6,50 7.496,51 5.273,52 13.109,53 26.032,54 1,55 18.668,56 20.081,57 21.446,58 6.5,59 1,60 1,62 8.154,63 4.941,64 6.119}
{0 CHEMBL2178109,1 -0.3,2 18.011,3 1,4 25.145,10 3.6,11 59.941,15 1,16 1,19 4.343,20 6.823,21 1,22 6.023,23 2.749,24 3.809,25 2.085,26 16.584,27 18.086,29 6.306,30 46.635,31 95.083,32 15.209,34 5.581,35 1,37 9.647,38 3.069,39 10.728,40 12.382,41 12.151,42 25.145,43 25.145,44 4.403,45 4.403,46 7.403,47 4.403,48 1,50 7.764,51 5.794,52 13.66,53 13.093,54 1,55 19.508,56 20.99,57 22.435,58 7.1,59 1,60 1,62 9.709,63 5.338,64 5.331}
{0 CHEMBL217893,1 -0.463,2 18.011,4 75.892,9 2,10 9.7,11 99.573,14 1,21 3,22 5.686,23 2.616,24 4.703,25 2.051,26 16.2,27 17.663,29 5.77,30 29.85,31 83.967,32 14.882,34 6.328,37 9.502,38 2.387,39 10.558,40 12.15,41 33.979,42 25.145,43 75.892,44 4.233,45 4.233,46 7.233,47 4.233,48 1,50 7.72,51 5.544,52 13.378,53 20.894,54 1,55 19.029,56 20.472,57 21.866,58 6.5,59 3,60 1,62 8.695,63 5.134,64 6.638}
{0 CHEMBL217897,1 -1.297,2 42.683,4 89.828,5 1,6 1,7 9.882,10 8.7,11 106.614,14 1,21 4,22 5.793,24 7.236,25 1.892,26 15.576,27 17.04,29 6.212,30 106.838,31 9.047,32 14.402,34 9.649,37 9.284,38 3.014,39 10.111,40 11.806,41 11.958,42 149.455,43 89.828,44 3.934,45 3.934,46 6.934,47 3.934,48 1,50 7.313,51 5.606,52 12.855,53 18.449,54 3,55 18.287,56 19.705,57 20.996,58 2.2,59 1,60 1,61 2,62 9.584,63 5.143,64 4.062}
{0 CHEMBL217951,1 -0.092,2 18.011,4 25.145,10 2.9,11 43.156,21 1,22 6.124,23 2.959,24 3.868,25 2.092,26 16.45,27 17.951,29 6.45,30 29.85,32 15.115,34 5.804,37 9.642,38 3.329,39 10.66,40 12.333,41 12.372,42 25.145,43 25.145,44 4.352,45 4.352,46 7.352,47 4.352,48 1,50 7.732,51 5.927,52 13.558,53 11.574,54 1,55 19.343,56 20.82,57 22.243,58 2.9,59 1,60 1,61 1,62 10.075,63 5.332,64 6.745}
{0 CHEMBL218467,1 -1.273,2 42.683,4 89.828,5 1,6 1,7 9.931,10 8.9,11 106.614,14 1,20 7.05,21 4,22 6.691,24 6.017,25 2.008,26 17.363,27 18.936,29 7.215,30 106.838,31 9.047,32 15.871,34 8.432,35 1,37 9.988,38 4.004,39 11.189,40 12.869,41 12.017,42 149.455,43 89.828,44 4.807,45 4.807,46 7.807,47 4.807,48 1,50 8.095,51 6.235,52 14.271,53 18.449,54 3,55 20.47,56 22.036,57 23.588,58 2.2,59 1,60 1,61 2,62 11.287,63 5.648,64 6.796}
{0 CHEMBL218703,1 -0.407,2 42.683,4 53.683,5 1,6 1,7 9.676,10 4.5,11 103.427,20 7.235,21 2,22 6.81,24 5.065,25 2.041,26 17.609,27 19.206,28 1,29 7.338,30 91.103,31 9.047,32 16.078,34 7.418,35 1,37 10.075,38 4.079,39 11.321,40 13.014,42 113.31,43 53.683,44 4.93,45 4.93,46 7.93,47 4.93,48 1,50 8.173,51 6.332,52 14.458,53 16.581,54 2,55 20.774,56 22.366,57 23.949,58 6.8,61 2,62 11.368,63 5.727,64 6.357}
{0 CHEMBL219855,1 -1.339,2 59.469,4 89.828,5 1,6 1,7 9.771,10 10.3,11 140.185,14 1,15 1,16 1,19 4.128,20 6.581,21 4,22 5.944,24 5.694,25 1.919,26 16.404,27 17.895,28 1,29 6.332,30 144.013,31 25.833,32 15.03,34 7.73,35 1,37 9.497,38 2.839,39 10.586,40 12.217,41 11.823,42 149.455,43 89.828,44 4.37,45 4.37,46 7.37,47 4.37,48 1,50 7.633,51 5.57,52 13.499,53 18.449,54 3,55 19.314,56 20.788,57 22.231,58 7.7,59 1,60 1,61 2,62 9.21,63 5.179,64 4.396}
{0 CHEMBL219856,1 -1.259,2 42.683,4 89.828,5 1,6 1,7 9.693,10 10.3,11 106.614,14 1,21 4,22 5.145,24 6.811,25 1.804,26 15.107,27 16.535,29 5.281,30 106.838,31 9.047,32 13.946,34 8.382,37 8.908,38 1.909,39 9.769,40 11.394,41 11.724,42 149.455,43 89.828,44 3.804,45 3.804,46 6.804,47 3.804,48 1,50 7.043,51 5.018,52 12.447,53 19.919,54 3,55 17.759,56 19.145,57 20.408,58 2.6,59 1,60 1,61 2,62 7.642,63 4.653,64 4.398}
{0 CHEMBL222556,1 0.198,2 85.367,4 121.512,5 2,6 2,7 18.749,10 13.8,11 121.512,21 4,22 5.91,24 2.762,25 2.035,26 15.912,27 17.371,29 6.246,30 120.889,31 14.72,32 14.653,34 4.444,37 9.376,38 2.69,39 10.337,40 11.977,41 11.953,42 121.512,43 121.512,44 4.072,45 4.072,46 7.072,47 4.072,50 7.501,51 5.712,52 13.132,53 11.593,54 2,55 18.687,56 20.114,57 21.462,59 1,60 1,61 2,62 9.352,63 5.155,64 5.023}
{0 CHEMBL224182,1 0.719,2 42.806,4 67.951,6 1,7 10.295,10 3.6,11 67.951,21 2,22 5.386,24 8.209,25 1.667,26 15.444,27 16.903,29 5.622,30 33.035,31 12.233,32 14.159,34 10.429,37 8.89,38 1.618,39 9.841,40 11.471,41 12.109,42 48.687,43 67.951,44 4.066,45 4.066,46 7.066,47 4.066,50 7.012,51 5.266,52 12.644,53 12.278,54 2,55 18.244,56 19.676,57 21.046,58 1.8,59 1,60 1,61 1,62 8.258,63 4.803,64 5.398}
{0 CHEMBL269671,1 -0.168,4 74.576,9 1,10 11.9,11 74.576,14 3,20 6.111,21 5,22 5.165,24 2.665,25 1.61,26 14.943,27 16.254,29 5.268,30 43.336,32 13.654,34 4.038,36 2,37 8.63,38 0.095,39 9.772,40 11.099,41 12.122,42 118.543,43 74.576,44 3.82,45 3.82,46 5.82,47 3.82,48 1,49 1,50 7.201,51 4.883,52 12.346,53 15.288,54 1,55 17.563,56 18.881,57 20.201,59 1,60 1,62 7.619,63 4.477,64 5}
{0 CHEMBL275638,1 0.597,4 36.145,10 7.4,11 36.145,21 2,22 5.725,24 2.355,25 2.057,26 15.591,27 17.072,29 6.115,30 35.522,31 14.72,32 14.377,34 4.002,37 9.167,38 2.66,39 10.02,40 11.73,41 11.913,42 36.145,43 36.145,44 4.043,45 4.043,46 7.043,47 4.043,50 7.173,51 5.594,52 12.816,53 9.948,54 2,55 18.359,56 19.796,57 21.126,59 1,60 1,62 9.083,63 5.059,64 5}
{0 CHEMBL370865,1 -1.423,2 60.694,4 92.973,5 1,6 1,7 9.16,10 7.7,11 110.984,21 3,22 5.945,23 2.648,24 4.619,25 2.055,26 15.827,27 17.304,29 6.332,30 98.588,32 14.639,34 7.008,37 9.465,38 3.345,39 10.312,40 12.016,41 23.523,42 92.973,43 92.973,44 3.964,45 3.964,46 6.964,47 3.964,48 2,50 7.494,51 5.826,52 13.08,53 13.218,54 2,55 18.564,56 19.994,57 21.297,58 2.6,59 2,60 2,61 4,62 10.238,63 5.31,64 4.752}
{0 CHEMBL372561,1 -1.317,2 42.683,4 92.973,5 1,6 1,7 9.292,10 7.9,11 96.098,14 1,21 3,22 6.291,24 4.585,25 2.08,26 16.604,27 18.104,29 6.66,30 98.588,32 15.253,34 6.657,37 9.749,38 3.465,39 10.803,40 12.454,41 24.104,42 92.973,43 92.973,44 4.388,45 4.388,46 7.388,47 4.388,48 2,50 7.878,51 6.05,52 13.705,53 13.901,54 2,55 19.509,56 20.987,57 22.42,58 2.6,59 2,60 2,61 2,62 10.472,63 5.46,64 4.499}
{0 CHEMBL387254,1 -0.417,2 42.683,4 53.683,5 1,6 1,7 9.563,10 5.3,11 101.528,21 2,22 5.762,24 5.621,25 1.953,26 15.457,27 16.933,29 6.188,30 91.103,31 9.047,32 14.312,34 7.898,37 9.226,38 3.123,39 9.998,40 11.734,42 77.997,43 53.683,44 3.93,45 3.93,46 6.93,47 3.93,48 1,50 7.185,51 5.572,52 12.742,53 14.081,54 2,55 18.16,56 19.584,57 20.86,58 5.3,61 2,62 9.484,63 5.107,64 4.672}
{0 CHEMBL397686,20 7.05,22 5.719,24 1.651,25 2.096,26 15.837,27 17.342,29 6.146,30 80.016,31 50.234,32 14.53,34 2.839,35 1,37 9.1,38 2.477,39 10.055,40 11.769,42 47.084,44 4.212,45 4.212,46 7.212,47 4.212,50 7.103,51 5.547,52 12.956,53 5.426,55 18.711,56 20.181,57 21.583,62 8.568,63 4.982,64 5}
{0 CHEMBL413583,1 -1.254,2 42.683,4 89.828,5 1,6 1,7 9.719,10 10.3,11 106.614,14 1,21 4,22 5.119,24 6.811,25 1.804,26 15.324,27 16.752,29 5.355,30 106.838,31 9.047,32 14.112,34 8.382,37 8.962,38 1.949,39 9.886,40 11.504,41 11.754,42 149.455,43 89.828,44 3.866,45 3.866,46 6.866,47 3.866,48 1,50 7.1,51 4.993,52 12.617,53 17.985,54 3,55 18.017,56 19.408,57 20.705,58 2.6,59 1,60 1,61 3,62 7.683,63 4.681,64 4.401}
{0 CHEMBL429023,1 0.973,4 80.144,10 11.8,11 80.144,20 6.862,21 6,22 6.481,24 4.425,25 1.888,26 16.521,27 17.983,29 6.856,30 30.278,32 15.172,34 6.871,35 1,36 2,37 9.737,38 2.645,39 10.84,40 12.409,41 13.517,42 103.687,43 80.144,44 4.269,45 4.269,46 7.269,47 4.269,49 1,50 7.992,51 6.122,52 13.677,53 37.909,54 2,55 19.374,56 20.822,57 22.234,59 1,60 1,62 11.359,63 5.544,64 5}
{0 CHEMBL435137,1 -1.327,2 59.346,4 89.828,5 1,6 1,7 9.773,10 10.3,11 139.94,14 1,15 1,16 1,19 3.922,20 6.581,21 4,22 5.944,24 5.694,25 1.919,26 16.404,27 17.895,28 1,29 6.332,30 135.272,31 25.71,32 15.03,34 7.73,35 1,37 9.497,38 2.839,39 10.586,40 12.217,41 11.825,42 149.455,43 89.828,44 4.37,45 4.37,46 7.37,47 4.37,48 1,50 7.633,51 5.57,52 13.499,53 18.449,54 3,55 19.314,56 20.788,57 22.231,58 7.7,59 1,60 1,61 3,62 9.21,63 5.179,64 4.556}
{0 CHEMBL446825,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.506,20 6.605,22 6.001,23 3.294,24 2.406,25 2.103,26 16.577,27 18.112,28 2,29 6.343,30 62.005,31 50.234,32 15.171,33 1,34 4.055,35 1,36 1,37 9.523,38 3.083,39 10.595,40 12.291,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.573,51 5.738,52 13.588,53 20.888,55 19.57,56 21.085,57 22.567,58 17.9,62 9.444,63 5.25,64 4}
{0 CHEMBL449358,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.711,20 6.605,22 6.518,23 3.437,24 2.744,25 2.162,26 17.143,27 18.675,28 2,29 6.929,30 62.005,31 50.234,32 15.713,33 1,34 4.741,35 1,36 1,37 9.965,38 4.322,39 11.114,40 12.794,44 4.511,45 4.511,46 7.511,47 4.511,49 3,50 8.042,51 6.186,52 14.137,53 20.888,55 20.142,56 21.655,57 23.139,58 14.7,62 11.549,63 5.637,64 4.347}
{0 CHEMBL451880,2 18.011,3 1,8 1,9 1,11 86.194,12 1,13 1,14 4,15 4,16 4,17 1,18 1,19 16.956,20 6.605,22 6.499,23 3.359,24 2.71,25 2.16,26 17.043,27 18.57,28 2,29 6.894,30 90.562,31 67.02,32 15.63,33 1,34 4.705,35 1,36 1,37 9.933,38 4.284,39 11.055,40 12.735,44 4.499,45 4.499,46 7.499,47 4.499,49 3,50 8.009,51 6.175,52 14.056,53 20.888,55 20.026,56 21.532,57 23.007,58 18.2,62 11.511,63 5.617,64 5.921}
{0 CHEMBL475813,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.669,20 6.605,22 6.499,23 3.386,24 2.744,25 2.16,26 17.043,27 18.57,28 2,29 6.894,30 62.005,31 50.234,32 15.63,33 1,34 4.741,35 1,36 1,37 9.933,38 4.284,39 11.055,40 12.735,44 4.499,45 4.499,46 7.499,47 4.499,49 3,50 8.009,51 6.175,52 14.056,53 20.888,55 20.026,56 21.532,57 23.007,58 14.7,62 11.511,63 5.617,64 7.328}
{0 CHEMBL475814,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.778,20 6.605,22 6.966,23 3.435,24 3.105,25 2.198,26 17.413,27 18.952,28 2,29 7.452,30 62.005,31 50.234,32 15.98,33 1,34 5.454,35 1,36 1,37 10.226,38 5.45,39 11.375,40 13.056,44 4.588,45 4.588,46 7.588,47 4.588,49 3,50 8.312,51 6.542,52 14.399,53 20.888,55 20.427,56 21.948,57 23.443,58 12.5,61 2,62 13.51,63 5.903,64 7.252}
{0 CHEMBL481680,22 4.722,24 2.975,25 1.992,26 14.117,27 15.77,29 5.03,30 80.016,31 50.234,32 13.329,34 4.418,37 8.552,38 2.21,39 8.89,40 10.917,42 47.084,44 3.572,45 3.572,46 6.572,47 3.572,50 6.184,51 5.03,52 11.524,53 5.426,55 16.686,56 18.231,57 19.24,62 7.59,63 4.535,64 5}
{0 CHEMBL483161,1 -1.43,2 60.694,4 78.828,5 1,6 1,7 9.33,10 7.7,11 127.898,21 3,22 5.83,23 2.507,24 5.858,25 1.971,26 16.039,27 17.489,29 6.229,30 89.135,31 39.149,32 14.772,34 7.869,37 9.491,38 2.606,39 10.474,40 12.095,41 11.963,42 114.141,43 78.828,44 4.109,45 4.109,46 7.109,47 4.109,48 2,50 7.637,51 5.619,52 13.264,53 17.057,54 3,55 18.809,56 20.23,57 21.581,58 5.1,59 1,60 1,61 5,62 9.208,63 5.227,64 5.066}
{0 CHEMBL483552,1 -1.44,2 60.694,4 67.828,5 1,6 1,7 9.302,10 5.7,11 116.898,21 2,22 5.779,23 2.492,24 5.54,25 2.001,26 16.018,27 17.467,29 6.17,30 89.135,31 78.297,32 14.754,34 7.407,37 9.478,38 2.562,39 10.459,40 12.08,41 11.915,42 103.142,43 67.828,44 4.101,45 4.101,46 7.101,47 4.101,48 2,50 7.626,51 5.578,52 13.246,53 13.047,54 3,55 18.785,56 20.205,57 21.553,58 5.7,59 1,60 1,61 6,62 9.057,63 5.194,64 5.398}
{0 CHEMBL483994,1 -1.378,2 60.694,4 67.828,5 1,6 1,7 9.286,10 5.7,11 116.898,21 2,22 5.686,23 2.51,24 5.082,25 2.011,26 15.797,27 17.249,29 6.099,30 89.135,31 39.149,32 14.573,34 7.015,37 9.37,38 2.503,39 10.289,40 11.936,41 11.882,42 103.142,43 67.828,44 4.022,45 4.022,46 7.022,47 4.022,48 2,50 7.475,51 5.512,52 13.053,53 12.406,54 3,55 18.535,56 19.951,57 21.272,58 5.7,59 1,60 1,61 5,62 8.88,63 5.13,64 4.292}
{0 CHEMBL483995,1 -1.244,2 60.694,4 78.828,5 1,6 1,7 9.307,10 7.1,11 127.898,21 3,22 5.756,23 2.581,24 6,25 1.938,26 15.679,27 17.128,29 6.163,30 89.135,32 14.486,34 8.189,37 9.352,38 2.586,39 10.233,40 11.884,41 11.889,42 149.455,43 78.828,44 3.949,45 3.949,46 6.949,47 3.949,48 2,50 7.449,51 5.548,52 12.965,53 20.389,54 3,55 18.387,56 19.795,57 21.093,58 4.8,59 1,60 1,61 3,62 9.205,63 5.165,64 4.668}
{0 CHEMBL484294,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.869,20 6.605,22 6.54,23 3.42,24 3.152,25 2.118,26 17.049,27 18.575,28 2,29 6.95,30 62.005,31 50.234,32 15.635,33 1,34 5.301,35 1,36 1,37 9.94,38 4.28,39 11.061,40 12.741,44 4.501,45 4.501,46 7.501,47 4.501,49 2,50 8.016,51 6.201,52 14.062,53 20.888,55 20.031,56 21.538,57 23.013,58 13.5,62 11.597,63 5.633,64 6.721}
{0 CHEMBL484305,1 0.534,2 18.011,3 1,4 36.145,8 1,9 1,10 5.6,11 105.554,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.55,20 6.605,21 2,22 6.421,23 3.263,24 3.133,25 2.072,26 16.83,27 18.34,28 2,29 6.753,30 97.527,31 64.954,32 15.429,33 1,34 5.179,35 1,36 1,37 9.825,38 3.63,39 10.936,40 12.574,41 11.943,42 71.458,43 36.145,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.973,51 6.058,52 13.881,53 30.97,54 2,55 19.786,56 21.283,57 22.751,58 13.9,59 1,60 1,62 11.069,63 5.558,64 5.699}
{0 CHEMBL484531,1 -1.268,2 60.694,4 67.828,5 1,6 1,7 9.266,10 5.7,11 116.898,21 2,22 5.653,23 2.555,24 5.082,25 1.999,26 15.808,27 17.263,29 6.064,30 89.135,31 39.149,32 14.579,34 7.015,37 9.37,38 2.585,39 10.291,40 11.938,41 11.822,42 103.142,43 67.828,44 4.034,45 4.034,46 7.034,47 4.034,48 2,50 7.475,51 5.494,52 13.058,53 15.216,54 3,55 18.553,56 19.972,57 21.299,58 5.7,59 1,60 1,61 5,62 8.992,63 5.134,64 4.324}
{0 CHEMBL484594,1 -1.502,2 60.694,4 67.828,5 1,6 1,7 9.318,10 5.7,11 116.898,21 2,22 5.878,23 2.473,24 6.003,25 1.991,26 16.24,27 17.698,29 6.237,30 89.135,31 117.446,32 14.936,34 7.801,37 9.577,38 2.605,39 10.611,40 12.217,41 11.948,42 103.142,43 67.828,44 4.207,45 4.207,46 7.207,47 4.207,48 2,50 7.757,51 5.64,52 13.43,53 14.329,54 3,55 19.051,56 20.486,57 21.867,58 5.7,59 1,60 1,61 7,62 9.209,63 5.267,64 4.991}
{0 CHEMBL484595,1 -1.429,2 60.694,4 67.828,5 1,6 1,7 9.299,10 5.7,11 116.898,21 2,22 5.784,23 2.495,24 5.54,25 2.003,26 15.899,27 17.344,29 6.176,30 89.135,31 78.297,32 14.662,34 7.407,37 9.447,38 2.531,39 10.396,40 12.02,41 11.909,42 103.142,43 67.828,44 4.042,45 4.042,46 7.042,47 4.042,48 2,50 7.592,51 5.578,52 13.155,53 13.047,54 3,55 18.639,56 20.051,57 21.379,58 5.7,59 1,60 1,61 4,62 9.026,63 5.182,64 4.309}
{0 CHEMBL484602,1 -2.389,2 60.694,4 67.828,5 1,6 1,7 9.27,10 5.3,11 116.898,21 2,22 5.964,23 2.014,24 5.844,25 1.972,26 16.128,27 17.574,29 6.373,30 89.135,31 39.149,32 14.853,34 7.719,37 9.574,38 2.472,39 10.58,40 12.176,41 11.928,42 148.022,43 112.709,44 4.14,45 4.14,46 7.14,47 4.14,48 2,50 7.775,51 5.69,52 13.357,53 16.992,54 3,55 18.902,56 20.323,57 21.681,58 5.3,59 1,60 1,61 3,62 9.201,63 5.278,64 4.243}
{0 CHEMBL484780,1 -1.394,2 60.694,4 67.828,5 1,6 1,7 9.294,10 5.7,11 116.898,21 2,22 5.776,23 2.512,24 5.54,25 1.996,26 16.057,27 17.515,29 6.141,30 89.135,31 78.297,32 14.78,34 7.407,37 9.48,38 2.569,39 10.466,40 12.091,41 11.89,42 103.142,43 67.828,44 4.153,45 4.153,46 7.153,47 4.153,48 2,50 7.626,51 5.578,52 13.267,53 17.123,54 3,55 18.848,56 20.278,57 21.642,58 5.7,59 1,60 1,61 4,62 9.065,63 5.211,64 4.688}
{0 CHEMBL486489,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.87,20 6.605,22 6.575,23 3.455,24 2.966,25 2.164,26 17.181,27 18.713,28 2,29 6.968,30 62.005,31 50.234,32 15.751,33 1,34 4.988,35 1,36 1,37 10.013,38 4.313,39 11.169,40 12.836,44 4.578,45 4.578,46 7.578,47 4.578,49 3,50 8.12,51 6.236,52 14.179,53 17.408,55 20.183,56 21.699,57 23.188,58 13.5,62 11.631,63 5.658,64 6.796}
{0 CHEMBL486490,3 1,9 1,11 54.522,12 1,13 1,14 5,15 3,16 3,17 1,18 1,19 12.835,20 6.605,22 6.566,24 2.966,25 2.16,26 17.084,27 18.61,28 2,29 6.98,30 62.005,31 50.234,32 15.667,34 4.988,35 1,36 2,37 9.963,38 4.244,39 11.095,40 12.769,44 4.518,45 4.518,46 7.518,47 4.518,49 3,50 8.053,51 6.228,52 14.096,53 19.209,55 20.069,56 21.577,57 23.055,58 13.5,62 11.517,63 5.657,64 5.523}
{0 CHEMBL486697,3 1,9 1,11 54.522,12 1,13 1,14 5,15 3,16 3,17 1,18 1,19 13.191,20 6.605,22 6.728,24 4.173,25 2.134,26 17.113,27 18.643,28 2,29 7.189,30 62.005,31 50.234,32 15.717,34 6.971,35 1,36 2,37 10.082,38 4.052,39 11.152,40 12.848,44 4.519,45 4.519,46 7.519,47 4.519,49 3,50 8.13,51 6.409,52 14.136,53 25.152,55 20.09,56 21.598,57 23.07,58 10.6,62 11.744,63 5.828,64 4.032}
{0 CHEMBL487518,2 60.694,3 1,4 42.683,5 1,6 1,7 10.238,8 1,9 1,10 2.9,11 112.092,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.536,20 6.605,21 1,22 6.58,23 3.205,24 2.945,25 2.155,26 17.126,27 18.651,28 2,29 6.969,30 104.689,31 50.234,32 15.706,33 1,34 4.967,35 1,36 1,37 9.996,38 4.318,39 11.138,40 12.806,42 42.683,43 42.683,44 4.502,45 4.502,46 7.502,47 4.502,49 3,50 8.1,51 6.236,52 14.137,53 19.666,55 20.112,56 21.619,57 23.098,58 14.3,61 1,62 11.635,63 5.658,64 6.481}
{0 CHEMBL503135,2 18.011,3 1,8 1,9 1,11 86.194,12 1,13 1,14 4,15 4,16 4,17 1,18 1,19 17.061,20 6.605,22 6.499,23 3.324,24 2.71,25 2.16,26 17.043,27 18.57,28 2,29 6.894,30 90.562,31 67.02,32 15.63,33 2,34 4.705,35 1,36 1,37 9.933,38 4.284,39 11.055,40 12.735,44 4.499,45 4.499,46 7.499,47 4.499,49 3,50 8.009,51 6.175,52 14.056,53 20.888,55 20.026,56 21.532,57 23.007,58 18.2,62 11.511,63 5.617,64 5.77}
{0 CHEMBL505315,1 -1.319,2 60.694,4 67.828,5 1,6 1,7 9.279,10 5.7,11 116.898,21 2,22 5.755,23 2.541,24 5.54,25 1.993,26 16.032,27 17.487,29 6.148,30 89.135,31 78.297,32 14.762,34 7.407,37 9.477,38 2.6,39 10.458,40 12.081,41 11.849,42 103.142,43 67.828,44 4.136,45 4.136,46 7.136,47 4.136,48 2,50 7.626,51 5.561,52 13.25,53 15.482,54 3,55 18.814,56 20.242,57 21.601,58 5.7,59 1,60 1,61 4,62 9.119,63 5.186,64 4.565}
{0 CHEMBL519160,1 -1.206,2 60.694,4 67.828,5 1,6 1,7 9.25,10 5.7,11 116.898,21 2,22 5.56,23 2.574,24 4.631,25 2.006,26 15.529,27 16.988,29 5.984,30 89.135,32 14.359,34 6.626,37 9.25,38 2.527,39 10.087,40 11.771,41 11.789,42 103.142,43 67.828,44 3.899,45 3.899,46 6.899,47 3.899,48 2,50 7.298,51 5.422,52 12.819,53 14.575,54 3,55 18.228,56 19.641,57 20.924,58 5.7,59 1,60 1,61 4,62 8.811,63 5.066,64 4.59}
{0 CHEMBL519836,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 11.142,20 6.605,22 6.616,23 2.958,24 3.309,25 2.116,26 17.108,27 18.629,28 2,29 7.055,30 62.005,31 50.234,32 15.695,33 1,34 5.378,35 1,36 1,37 10.011,38 4.273,39 11.149,40 12.808,42 44.88,43 44.88,44 4.517,45 4.517,46 7.517,47 4.517,50 8.133,51 6.25,52 14.132,53 23.571,55 20.084,56 21.588,57 23.063,58 14.7,62 11.75,63 5.664,64 6.678}
{0 CHEMBL520008,1 -1.384,2 60.694,4 67.828,5 1,6 1,7 9.292,10 5.7,11 116.898,21 2,22 5.802,23 2.515,24 5.54,25 1.993,26 15.94,27 17.392,29 6.135,30 89.135,31 78.297,32 14.689,34 7.407,37 9.449,38 2.538,39 10.404,40 12.031,41 11.884,42 103.142,43 67.828,44 4.091,45 4.091,46 7.091,47 4.091,48 2,50 7.592,51 5.569,52 13.177,53 17.123,54 3,55 18.701,56 20.123,57 21.467,58 5.7,59 1,60 1,61 2,62 9.033,63 5.198,64 4.553}
{0 CHEMBL520306,1 -2.4,2 60.694,4 67.828,5 1,6 1,7 9.272,10 5.3,11 116.898,21 2,22 5.96,23 2.01,24 5.844,25 1.971,26 16.224,27 17.673,29 6.385,30 89.135,31 39.149,32 14.93,34 7.719,37 9.601,38 2.503,39 10.633,40 12.228,41 11.933,42 148.022,43 112.709,44 4.172,45 4.172,46 7.172,47 4.172,48 2,50 7.803,51 5.69,52 13.432,53 16.992,54 3,55 19.016,56 20.442,57 21.812,58 5.3,59 1,60 1,61 5,62 9.231,63 5.29,64 5.208}
{0 CHEMBL520999,1 -1.491,2 60.694,4 67.828,5 1,6 1,7 9.315,10 5.7,11 116.898,21 2,22 5.869,23 2.477,24 6.003,25 1.993,26 16.203,27 17.654,29 6.257,30 89.135,31 117.446,32 14.909,34 7.801,37 9.574,38 2.578,39 10.602,40 12.205,41 11.942,42 103.142,43 67.828,44 4.172,45 4.172,46 7.172,47 4.172,48 2,50 7.757,51 5.64,52 13.408,53 13.313,54 3,55 18.997,56 20.424,57 21.795,58 5.7,59 1,60 1,61 5,62 9.182,63 5.243,64 5.463}
{0 CHEMBL582694,2 18.011,3 1,8 1,9 1,11 72.533,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.605,20 6.605,22 6.13,23 3.342,24 3.283,25 2.048,26 16.637,27 18.162,28 2,29 6.45,30 62.005,31 50.234,32 15.236,33 1,34 5.098,35 1,36 1,37 9.62,38 3.114,39 10.708,40 12.374,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.727,51 5.831,52 13.67,53 30.674,55 19.613,56 21.122,57 22.598,58 16.7,62 9.811,63 5.329,64 6.086}
{0 CHEMBL586157,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.694,20 7.286,22 6.224,23 3.424,24 2.623,25 2.048,26 16.734,27 18.25,28 2,29 6.566,30 62.005,31 50.234,32 15.331,33 1,34 4.48,35 2,36 1,37 9.702,38 3.19,39 10.816,40 12.467,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.828,51 5.906,52 13.775,53 26.356,55 19.699,56 21.2,57 22.672,58 14.3,62 10.293,63 5.417,64 6.658}
{0 CHEMBL600255,2 18.011,3 1,8 1,9 1,11 69.409,12 1,13 1,14 4,15 3,16 3,17 1,18 1,19 12.627,20 6.605,22 6.13,23 3.36,24 3.308,25 2.048,26 16.637,27 18.162,28 2,29 6.45,30 62.005,31 50.234,32 15.236,33 1,34 5.121,35 1,36 1,37 9.62,38 3.114,39 10.708,40 12.374,44 4.497,45 4.497,46 7.497,47 4.497,49 3,50 7.727,51 5.831,52 13.67,53 23.829,55 19.613,56 21.122,57 22.598,58 13.5,62 9.811,63 5.329,64 6.658}
{0 CHEMBL973,1 -1.853,2 60.694,4 67.828,5 1,6 1,7 9.059,10 7.1,11 116.898,21 2,22 5.035,23 2.206,24 4.447,25 1.906,26 15.437,27 16.844,29 5.217,30 89.135,32 14.213,34 5.665,37 9.076,38 1.524,39 10.058,40 11.615,41 11.493,42 148.022,43 112.709,44 3.857,45 3.857,46 6.857,47 3.857,48 2,50 7.326,51 4.868,52 12.754,53 18.729,54 3,55 18.115,56 19.494,57 20.792,58 7.1,59 1,60 1,61 2,62 7.251,63 4.681,64 4.658}