@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3998

@attribute molecule_id {CHEMBL101664,CHEMBL107492,CHEMBL110821,CHEMBL11265,CHEMBL11592,CHEMBL123813,CHEMBL125913,CHEMBL126086,CHEMBL126437,CHEMBL126684,CHEMBL126738,CHEMBL127067,CHEMBL129452,CHEMBL129521,CHEMBL1303,CHEMBL130356,CHEMBL130357,CHEMBL130526,CHEMBL130944,CHEMBL131120,CHEMBL131186,CHEMBL135489,CHEMBL137478,CHEMBL137486,CHEMBL13866,CHEMBL1423,CHEMBL144019,CHEMBL144114,CHEMBL144302,CHEMBL144501,CHEMBL15136,CHEMBL155596,CHEMBL155613,CHEMBL162762,CHEMBL163087,CHEMBL166160,CHEMBL166965,CHEMBL168174,CHEMBL168500,CHEMBL169702,CHEMBL170307,CHEMBL170330,CHEMBL170356,CHEMBL170596,CHEMBL171052,CHEMBL171069,CHEMBL171115,CHEMBL171117,CHEMBL171303,CHEMBL171316,CHEMBL171345,CHEMBL171564,CHEMBL171698,CHEMBL171915,CHEMBL17231,CHEMBL172774,CHEMBL172778,CHEMBL1729,CHEMBL172996,CHEMBL173042,CHEMBL173128,CHEMBL173250,CHEMBL17357,CHEMBL174410,CHEMBL175185,CHEMBL177031,CHEMBL2115039,CHEMBL240773,CHEMBL25984,CHEMBL263476,CHEMBL264027,CHEMBL26533,CHEMBL267014,CHEMBL26736,CHEMBL267853,CHEMBL268190,CHEMBL268558,CHEMBL268799,CHEMBL269202,CHEMBL269576,CHEMBL273786,CHEMBL273860,CHEMBL27441,CHEMBL275155,CHEMBL275600,CHEMBL276500,CHEMBL27763,CHEMBL278188,CHEMBL27846,CHEMBL278751,CHEMBL279106,CHEMBL27995,CHEMBL280491,CHEMBL283606,CHEMBL284912,CHEMBL285010,CHEMBL292935,CHEMBL293923,CHEMBL294730,CHEMBL296395,CHEMBL298534,CHEMBL299561,CHEMBL300735,CHEMBL301060,CHEMBL301265,CHEMBL301314,CHEMBL301559,CHEMBL304438,CHEMBL307076,CHEMBL307364,CHEMBL307816,CHEMBL308071,CHEMBL308387,CHEMBL308827,CHEMBL310820,CHEMBL310867,CHEMBL311225,CHEMBL311366,CHEMBL311826,CHEMBL311973,CHEMBL316069,CHEMBL316983,CHEMBL317488,CHEMBL318924,CHEMBL323557,CHEMBL325238,CHEMBL332740,CHEMBL334498,CHEMBL334503,CHEMBL335902,CHEMBL338119,CHEMBL338181,CHEMBL340401,CHEMBL340532,CHEMBL340541,CHEMBL341825,CHEMBL342345,CHEMBL352576,CHEMBL352617,CHEMBL352753,CHEMBL353678,CHEMBL353690,CHEMBL353848,CHEMBL354090,CHEMBL354210,CHEMBL354362,CHEMBL354628,CHEMBL355068,CHEMBL355634,CHEMBL355798,CHEMBL356746,CHEMBL366349,CHEMBL366388,CHEMBL366850,CHEMBL367343,CHEMBL367701,CHEMBL368061,CHEMBL368321,CHEMBL368665,CHEMBL412443,CHEMBL416747,CHEMBL417550,CHEMBL418499,CHEMBL418548,CHEMBL42,CHEMBL420344,CHEMBL421512,CHEMBL42228,CHEMBL422283,CHEMBL422453,CHEMBL423265,CHEMBL424948,CHEMBL432937,CHEMBL434921,CHEMBL435211,CHEMBL435263,CHEMBL436052,CHEMBL440143,CHEMBL441220,CHEMBL445347,CHEMBL446358,CHEMBL449081,CHEMBL451557,CHEMBL45244,CHEMBL483247,CHEMBL483864,CHEMBL485298,CHEMBL485499,CHEMBL488555,CHEMBL488977,CHEMBL48925,CHEMBL489599,CHEMBL49,CHEMBL491232,CHEMBL491233,CHEMBL492042,CHEMBL50115,CHEMBL50188,CHEMBL50251,CHEMBL50530,CHEMBL50722,CHEMBL50841,CHEMBL50993,CHEMBL510055,CHEMBL51561,CHEMBL51888,CHEMBL51985,CHEMBL520019,CHEMBL521581,CHEMBL522639,CHEMBL52396,CHEMBL52438,CHEMBL52485,CHEMBL52785,CHEMBL53,CHEMBL53046,CHEMBL531,CHEMBL538235,CHEMBL538486,CHEMBL538745,CHEMBL538991,CHEMBL54,CHEMBL540272,CHEMBL54089,CHEMBL542106,CHEMBL542624,CHEMBL54266,CHEMBL543078,CHEMBL544000,CHEMBL544038,CHEMBL544501,CHEMBL544711,CHEMBL544961,CHEMBL545188,CHEMBL545198,CHEMBL545203,CHEMBL553258,CHEMBL553722,CHEMBL553833,CHEMBL554818,CHEMBL555369,CHEMBL56,CHEMBL57672,CHEMBL587,CHEMBL588,CHEMBL589,CHEMBL59,CHEMBL59637,CHEMBL59741,CHEMBL59823,CHEMBL60047,CHEMBL60318,CHEMBL60447,CHEMBL607228,CHEMBL60861,CHEMBL60885,CHEMBL611801,CHEMBL61818,CHEMBL61819,CHEMBL61869,CHEMBL6224,CHEMBL64167,CHEMBL64610,CHEMBL64845,CHEMBL64878,CHEMBL67355,CHEMBL71,CHEMBL72630,CHEMBL7441,CHEMBL7442,CHEMBL7505,CHEMBL7506,CHEMBL7508,CHEMBL7549,CHEMBL76399,CHEMBL76550,CHEMBL7686,CHEMBL76926,CHEMBL76964,CHEMBL77058,CHEMBL77171,CHEMBL77421,CHEMBL78278,CHEMBL78548,CHEMBL78980,CHEMBL7927,CHEMBL80206,CHEMBL80414,CHEMBL80437,CHEMBL80620,CHEMBL80845,CHEMBL81400,CHEMBL86,CHEMBL90359,CHEMBL95230,CHEMBL95618,CHEMBL96958,CHEMBL96998,CHEMBL97283,CHEMBL97319,CHEMBL97348,CHEMBL97436,CHEMBL97750,CHEMBL98071,CHEMBL98072,CHEMBL98563,CHEMBL99291}
@attribute GGI7 numeric
@attribute Eig11_AEA.ri. numeric
@attribute Eig11_EA.ri. numeric
@attribute Eig11_EA numeric
@attribute SM05_AEA.dm. numeric
@attribute ATSC5p numeric
@attribute Eig11_EA.ed. numeric
@attribute SM06_AEA.ri. numeric
@attribute Psi_i_1 numeric
@attribute TIC3 numeric
@attribute SpMax6_Bh.p. numeric
@attribute Eig13_AEA.ed. numeric
@attribute ATSC5m numeric
@attribute SpMin5_Bh.i. numeric
@attribute TIC4 numeric
@attribute TIC5 numeric
@attribute Eig14_AEA.bo. numeric
@attribute SpMin7_Bh.i. numeric
@attribute SpMax8_Bh.v. numeric
@attribute Eig12_AEA.ed. numeric
@attribute SNar numeric
@attribute Xt numeric
@attribute Eig12_AEA.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 X1v numeric
@attribute RDCHI numeric
@attribute SpMin6_Bh.i. numeric
@attribute Eig12_EA numeric
@attribute Eig12_EA.bo. numeric
@attribute SM06_AEA.dm. numeric
@attribute Eig14_AEA.ri. numeric
@attribute Eig12_EA.ed. numeric
@attribute Eig12_EA.ri. numeric
@attribute SM07_AEA.ri. numeric
@attribute SpMin5_Bh.s. numeric
@attribute Yindex numeric
@attribute SpMax7_Bh.e. numeric
@attribute SpMax6_Bh.v. numeric
@attribute Eig13_AEA.ri. numeric
@attribute Eig15_AEA.ri. numeric
@attribute SpMin7_Bh.p. numeric
@attribute Eig11_AEA.ed. numeric
@attribute SpMin7_Bh.e. numeric
@attribute Eig14_AEA.ed. numeric
@attribute X1MulPer numeric
@attribute SpMax8_Bh.p. numeric
@attribute Eig12_AEA.bo. numeric
@attribute SpMax7_Bh.i. numeric
@attribute X1sol numeric
@attribute Chi0_EA.ri. numeric
@attribute GMTI numeric
@attribute Eig14_EA.ri. numeric
@attribute CATS2D_07_AL numeric
@attribute SpMin6_Bh.e. numeric
@attribute Chi1_EA.ed. numeric
@attribute ATS1p numeric
@attribute X1Per numeric
@attribute ATS1v numeric
@attribute SpMax7_Bh.p. numeric
@attribute SpMax3_Bh.i. numeric
@attribute X1Kup numeric
@attribute pXC50 numeric

@data
{1 0.047,2 -0.569,3 -1.091,4 -1.329,5 -1.329,6 4.365,7 -3.118,8 -3.118,9 7.63,10 102.096,11 2.441,12 0.586,13 10.93,14 0.821,15 102.096,16 102.096,17 -0.919,19 1.358,20 0.84,21 9.534,22 0.324,23 -0.889,24 6.921,25 6.921,26 6.921,27 6.921,28 6.921,29 4.896,30 2.605,31 0.512,32 -1.863,33 -2.168,34 -1.863,35 -1.035,36 -4.789,37 -1.846,38 -4.789,39 0.218,40 1.038,41 2.006,42 2.425,43 -1,45 0.458,46 1.04,47 0.079,48 0.198,49 4.385,50 1.45,51 -0.5,52 2.175,53 6.649,54 9.124,55 1098,56 -2,58 0.581,59 2.635,60 2.94,61 3.628,62 2.874,63 1.682,64 3.133,65 4.524,66 5.301}
{0 CHEMBL107492,1 0.118,2 0.194,3 -0.766,4 -0.784,5 -0.784,6 8.126,7 -1.736,8 -1.736,9 10.333,10 171.995,11 2.819,12 1.434,13 20.362,14 1.006,15 175.995,16 175.995,17 -0.256,18 0.64,19 2.345,20 1.614,21 12.019,22 0.288,23 -0.008,24 8.814,25 8.814,26 8.814,27 8.814,28 8.814,29 6.556,30 2.96,31 0.949,32 -1,33 -1.162,34 -1,35 -0.614,36 -2.225,37 -0.97,38 -2.225,39 0.634,40 0.908,41 2.69,42 2.807,43 -0.029,44 -0.783,45 1.003,46 1.726,47 0.721,48 1.298,49 6.322,50 2.389,51 0.201,52 2.784,53 8.33,54 11.926,55 2202,56 -1.566,57 1,58 1.044,59 3.298,60 3.223,61 5.307,62 3.148,63 2.537,64 3.607,65 6.517,66 5.731}
{0 CHEMBL110821,1 0.42,2 0.688,3 -0.273,4 -0.282,5 -0.282,6 10.325,7 -0.487,8 -0.487,9 13.23,10 205.82,11 2.82,12 2,13 29.333,14 1.079,15 209.82,16 209.82,17 0.448,18 0.791,19 2.493,20 2.515,21 14.792,22 0.26,23 0.444,24 11.818,25 11.818,26 11.818,27 11.818,28 11.818,29 8.966,30 3.341,31 0.952,32 -0.533,33 -0.6,34 -0.533,36 -1.381,37 -0.519,38 -1.381,39 0.641,40 0.805,41 2.958,42 2.808,44 -0.008,45 1.09,46 2.748,47 0.839,48 2,49 7.28,50 2.505,51 0.755,52 2.981,53 10.403,54 15.222,55 4932,56 -0.7,57 2,58 1.056,59 3.974,60 3.36,61 6.032,62 3.33,63 2.714,64 3.767,65 7.519,66 5.737}
{0 CHEMBL11265,1 0.405,2 2.16,3 1.154,4 1.173,5 1.173,6 16.783,7 2.638,8 2.638,9 21.326,10 337.683,11 3.113,12 3.585,13 53.236,14 1.507,15 351.193,16 357.193,17 1.623,18 1.197,19 2.958,20 3.618,21 24.326,22 0.203,23 1.913,24 17.655,25 17.655,26 17.655,27 17.655,28 17.655,29 12.412,30 4.336,31 1.413,32 1.032,33 1.087,34 1.032,35 1.618,36 2.347,37 0.899,38 2.347,39 1.133,40 0.388,41 3.226,42 3.101,43 1.691,44 1.348,45 1.519,46 3.688,47 1.256,48 3.305,49 11.97,50 2.933,51 2.104,52 3.295,53 15.541,54 22.352,55 15886,56 0.618,57 6,58 1.483,59 5.734,60 3.811,61 9.804,62 3.769,63 2.979,64 3.85,65 12.255,66 4.915}
{0 CHEMBL11592,1 0.43,2 2.004,3 0.998,4 1.047,5 1.047,6 16.772,7 2.284,8 2.284,9 20.44,10 357.54,11 3.294,12 3.306,13 52.758,14 1.507,15 367.54,16 369.54,17 1.618,18 1.217,19 2.958,20 3.418,21 23.345,22 0.207,23 1.906,24 17.158,25 17.158,26 17.158,27 17.158,28 17.158,29 12.41,30 4.321,31 1.402,32 0.992,33 1.044,34 0.992,35 1.604,36 2.056,37 0.893,38 2.056,39 1.142,40 0.429,41 3.251,42 3.283,43 1.618,44 1.278,45 1.529,46 3.618,47 1.278,48 3.209,49 11.935,50 2.934,51 2.09,52 3.314,53 15.549,54 22.365,55 15318,56 0.606,57 6,58 1.465,59 5.882,60 3.805,61 9.866,62 3.758,63 2.979,64 3.824,65 12.252,66 8}
{0 CHEMBL123813,1 0.24,2 0.915,3 -0.097,4 -0.098,5 -0.098,6 5.999,7 -0.246,8 -0.246,9 12.756,10 178.131,11 2.652,12 2.126,13 26.651,14 1.126,15 190.131,16 190.131,17 0.293,18 0.735,19 2.388,20 2.433,21 14.74,22 0.26,23 0.345,24 11.301,25 11.301,26 11.301,27 11.301,28 11.301,29 7.158,30 3.189,31 1.027,32 -0.675,33 -0.744,34 -0.675,35 0.034,36 -1.778,37 -0.666,38 -1.778,39 0.692,40 0.799,41 2.829,42 2.673,43 0.157,44 0.02,45 1.13,46 2.647,47 0.764,48 2,49 6.935,50 2.401,51 0.685,52 2.935,53 9.986,54 13.98,55 3859,56 -1.041,57 2,58 1.08,59 3.668,60 3.204,61 5.608,62 3.221,63 2.492,64 3.581,65 7.011,66 7.223}
{0 CHEMBL125913,1 0.115,2 1.531,3 0.519,4 0.529,5 0.529,6 9.992,7 1.211,8 1.211,9 13.986,10 199.329,11 2.871,12 2.212,13 25.5,14 1.005,15 207.329,16 207.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.849,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.456,30 3.767,31 0.972,32 -0.091,33 -0.105,34 -0.091,35 0.428,36 -0.201,37 -0.08,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.844,43 0.608,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 11.509,54 16.438,55 7300,56 -0.507,57 1,58 1.018,59 4.562,60 3.469,61 6.432,62 3.425,63 2.735,64 3.8,65 8.037,66 4.824}
{0 CHEMBL126086,1 0.177,2 1.624,3 0.636,4 0.701,5 0.701,6 12.372,7 1.384,8 1.384,9 15.396,10 245.029,11 2.951,12 2.594,13 33.057,14 1.127,15 253.784,16 255.784,17 1.159,18 1,19 2.816,20 2.969,21 19.186,22 0.228,23 1.463,24 14.141,25 14.141,26 14.141,27 14.141,28 14.141,29 9.408,30 3.968,31 1.114,32 0.49,33 0.561,34 0.49,35 0.806,36 0.996,37 0.469,38 0.996,39 0.685,40 0.481,41 3.049,42 2.959,43 1.178,44 0.442,45 1.297,46 3.129,47 1.082,48 2.479,49 8.616,50 2.831,51 1.714,52 3.133,53 13.39,54 18.96,55 9771,56 -0.079,57 1,58 1.19,59 4.921,60 3.57,61 7.146,62 3.534,63 2.892,64 3.796,65 8.931,66 5.301}
{0 CHEMBL126437,1 0.115,2 1.534,3 0.526,4 0.529,5 0.529,6 9.641,7 1.211,8 1.211,9 13.878,10 187.329,11 2.864,12 2.212,13 24.758,14 1.003,15 199.329,16 205.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.852,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.078,30 3.767,31 0.966,32 -0.091,33 -0.105,34 -0.091,35 0.429,36 -0.201,37 -0.083,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.842,43 0.673,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 10.826,54 16.364,55 7300,56 -0.512,57 1,58 1.015,59 4.562,60 3.44,61 6.432,62 3.411,63 2.735,64 3.802,65 7.981,66 5}
{0 CHEMBL126684,1 0.115,2 1.53,3 0.515,4 0.529,5 0.529,6 10.288,7 1.211,8 1.211,9 14.071,10 199.329,11 2.877,12 2.212,13 27.161,14 1.005,15 207.329,16 207.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.848,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.871,30 3.767,31 0.974,32 -0.091,33 -0.105,34 -0.091,35 0.428,36 -0.201,37 -0.078,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.845,43 0.59,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 11.798,54 16.466,55 7300,56 -0.504,57 1,58 1.02,59 4.562,60 3.485,61 6.432,62 3.432,63 2.735,64 3.8,65 8.055,66 4.886}
{0 CHEMBL126738,1 0.066,2 0.204,3 -0.837,4 -0.817,5 -0.817,6 8.046,7 -1.617,8 -1.617,9 9.507,10 160.612,11 2.735,12 1,13 20.556,14 1.002,15 163.367,16 163.367,17 -0.5,18 0.762,19 2.4,20 1.434,21 10.92,22 0.303,24 8.325,25 8.325,26 8.325,27 8.325,28 8.325,29 6.581,30 2.97,31 0.821,32 -1,33 -1.478,34 -1,35 -0.679,36 -2.347,37 -1,38 -2.347,39 0.567,40 1.015,41 2.822,42 2.715,43 -0.287,44 -0.858,45 1.062,46 1.555,47 0.846,48 0.731,49 6.303,50 2.447,51 0.358,52 2.908,53 8.274,54 11.706,55 2199,56 -1.681,57 3,58 0.886,59 3.386,60 3.222,61 5.365,62 3.138,63 2.638,64 3.586,65 6.536,66 5.301}
{0 CHEMBL127067,1 0.115,2 1.528,3 0.512,4 0.529,5 0.529,6 10.583,7 1.211,8 1.211,9 14.179,10 199.329,11 2.877,12 2.212,13 27.648,14 1.008,15 207.329,16 207.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.812,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 9.248,30 3.767,31 0.976,32 -0.091,33 -0.105,34 -0.091,35 0.392,36 -0.201,37 -0.067,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.845,43 0.586,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 12.48,54 16.54,55 7300,56 -0.457,57 1,58 1.021,59 4.562,60 3.513,61 6.432,62 3.446,63 2.764,64 3.794,65 8.11,66 5.301}
{0 CHEMBL129452,1 0.09,2 1.501,3 0.486,4 0.487,5 0.487,6 9.992,7 1.114,8 1.114,9 13.617,10 196.574,11 2.866,12 2.137,13 25.088,14 1.007,15 207.329,16 207.329,17 0.661,18 0.821,19 2.715,20 2.515,21 16.989,22 0.243,23 0.806,24 12.331,25 12.331,26 12.331,27 12.331,28 12.331,29 8.356,30 3.704,31 0.973,32 -0.105,33 -0.123,34 -0.105,35 0.28,36 -0.232,37 -0.079,38 -0.232,39 0.685,40 0.506,41 2.854,42 2.841,43 0.398,45 1.062,46 2.994,47 0.886,48 2,49 7.737,50 2.735,51 1.159,52 2.925,53 11.509,54 15.928,55 6511,56 -0.764,57 2,58 1.026,59 4.526,60 3.471,61 6.384,62 3.413,63 2.735,64 3.794,65 7.962,66 5.301}
{0 CHEMBL129521,1 0.115,2 1.529,3 0.516,4 0.529,5 0.529,6 10.307,7 1.211,8 1.211,9 14.094,10 187.329,11 2.871,12 2.212,13 26.174,14 1.008,15 199.329,16 205.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.813,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.833,30 3.767,31 0.974,32 -0.091,33 -0.105,34 -0.091,35 0.393,36 -0.201,37 -0.068,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.844,43 0.605,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 12.192,54 16.512,55 7300,56 -0.46,57 1,58 1.02,59 4.562,60 3.498,61 6.432,62 3.44,63 2.74,64 3.794,65 8.092,66 5.301}
{0 CHEMBL1303,1 0.265,2 1.246,3 0.273,4 0.287,5 0.287,6 13.476,7 0.582,8 0.582,9 13.91,10 242.311,11 2.984,12 2.27,13 34.255,14 1.389,15 242.311,16 242.311,17 0.419,18 1.007,19 2.569,20 2.415,21 16.296,22 0.248,23 0.737,24 11.825,25 11.825,26 11.825,27 11.825,28 11.825,29 9.217,30 3.492,31 1.115,32 -0.213,33 -0.254,34 -0.213,35 0.284,36 -0.495,37 -0.2,38 -0.495,39 0.759,40 0.657,41 2.898,42 2.972,43 0.555,44 0.111,45 1.24,46 2.8,47 1.061,48 2.239,49 8.059,50 2.579,51 1.066,52 2.998,53 11.229,54 15.571,55 4999,56 -0.651,58 1.178,59 4.297,60 3.524,61 6.686,62 3.43,63 2.706,64 3.746,65 8.37,66 7.824}
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{0 CHEMBL1423,1 0.565,2 2.354,3 1.35,4 1.354,5 1.354,6 17.071,7 2.934,8 2.934,9 20.967,10 301.059,11 3.144,12 3.414,13 43.951,14 1.515,15 310.569,16 312.569,17 2,18 1.083,19 2.91,20 3.441,21 25.948,22 0.196,23 2,24 18.763,25 18.763,26 18.763,27 18.763,28 18.763,29 12.008,30 4.596,31 1.224,32 1,33 1.5,34 1,35 1.984,36 2.275,37 1,38 2.275,39 0.99,40 0.367,41 3.181,42 3.177,43 2,44 1.76,45 1.376,46 3.611,47 1.153,48 3.414,49 11.684,50 2.941,51 2.5,52 3.242,53 15.793,54 23.666,55 19093,56 0.983,57 7,58 1.276,59 6.541,60 3.806,61 9.593,62 3.776,63 3.013,64 3.872,65 11.872,66 9.222}
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{0 CHEMBL166965,1 0.313,2 1.984,3 0.983,4 1,5 1,6 12.012,7 2.275,8 2.275,9 17.493,10 250.193,11 2.941,12 3.188,13 35.021,14 1.243,15 252.193,16 256.193,17 1.234,18 0.958,19 2.769,20 3.414,21 22.076,22 0.213,23 1.648,24 15.836,25 15.836,26 15.836,27 15.836,28 15.836,29 10.438,30 4.105,31 1.064,32 0.727,33 0.912,34 0.727,35 1.054,36 1.816,37 0.656,38 1.816,39 0.825,40 0.408,41 3.065,42 2.91,43 1.579,44 0.626,45 1.284,46 3.51,47 1.015,48 2.961,49 9.362,50 2.788,51 2,52 3.132,53 14.247,54 19.962,55 11433,56 0.114,57 3,58 1.153,59 5.384,60 3.588,61 7.616,62 3.574,63 2.841,64 3.856,65 9.544,66 7.155}
{0 CHEMBL168174,1 0.376,2 1.984,3 0.983,4 1,5 1,6 11.774,7 2.275,8 2.275,9 17.943,10 274.825,11 2.941,12 3.298,13 35.16,14 1.256,15 274.825,16 274.825,17 1.247,18 1.064,19 2.835,20 3.414,21 22.482,22 0.211,23 1.706,24 16.319,25 16.319,26 16.319,27 16.319,28 16.319,29 10.056,30 4.156,31 1.121,32 0.804,33 0.942,34 0.804,35 1.072,36 1.902,37 0.716,38 1.902,39 0.825,40 0.401,41 3.08,42 2.91,43 1.623,44 0.688,45 1.376,46 3.511,47 1.153,48 2.991,49 9.699,50 2.839,51 2,52 3.15,53 13.67,54 20.308,55 12448,56 0.125,57 3,58 1.188,59 5.462,60 3.598,61 7.924,62 3.598,63 2.844,64 3.865,65 9.881,66 6.824}
{0 CHEMBL168500,1 0.338,2 1.984,3 0.983,4 1,5 1,6 12.335,7 2.275,8 2.275,9 18.051,10 274.825,11 2.978,12 3.284,13 36.288,14 1.252,15 274.825,16 274.825,17 1.324,18 1.064,19 2.833,20 3.414,21 22.482,22 0.211,23 1.662,24 16.319,25 16.319,26 16.319,27 16.319,28 16.319,29 10.434,30 4.162,31 1.073,32 0.748,33 0.914,34 0.748,35 1.133,36 1.83,37 0.674,38 1.83,39 0.825,40 0.397,41 3.111,42 2.964,43 1.608,44 0.773,45 1.368,46 3.511,47 1.146,48 3.002,49 9.699,50 2.828,51 2,52 3.206,53 14.352,54 20.382,55 12532,56 0.184,57 3,58 1.153,59 5.462,60 3.623,61 7.924,62 3.61,63 2.941,64 3.864,65 9.936,66 7.222}
{0 CHEMBL169702,1 0.252,2 1.967,3 0.965,4 1,5 1,6 13.016,7 2.136,8 2.136,9 16.166,10 282.253,11 3.054,12 2.84,13 34.279,14 1.422,15 289.008,16 289.008,17 1.032,18 1.064,19 2.812,20 3.071,21 19.761,22 0.225,23 1.676,24 14.353,25 14.353,26 14.353,27 14.353,28 14.353,29 10.052,30 4.204,31 1.148,32 0.699,33 0.778,34 0.699,35 0.826,36 1.554,37 0.68,38 1.554,39 0.838,40 0.398,41 3.111,42 3.044,43 1.407,44 0.548,45 1.376,46 3.247,47 1.153,48 2.422,49 9.687,50 2.816,51 1.878,52 3.206,53 13.204,54 18.731,55 11139,56 -0.148,57 5,58 1.22,59 5.505,60 3.641,61 8.055,62 3.58,63 2.941,64 3.817,65 9.957,66 7.31}
{0 CHEMBL170307,1 0.307,2 1.636,3 0.641,4 0.664,5 0.664,6 10.675,7 1.487,8 1.487,9 14.166,10 219.611,11 2.941,12 2.341,13 28.39,14 1.174,15 226.366,16 230.366,17 0.618,18 0.894,19 2.715,20 2.799,21 17.682,22 0.238,23 1.101,24 12.87,25 12.87,26 12.87,27 12.87,28 12.87,29 8.552,30 3.823,31 1.064,32 0.136,33 0.151,34 0.136,35 0.251,36 0.34,37 0.13,38 0.34,39 0.825,40 0.484,41 3.008,42 2.91,43 0.631,44 0.1,45 1.264,46 3.087,47 0.984,48 2,49 8.212,50 2.735,51 1.303,52 3.107,53 11.704,54 16.602,55 7364,56 -0.698,57 4,58 1.153,59 4.824,60 3.491,61 6.821,62 3.444,63 2.796,64 3.772,65 8.457,66 6}
{0 CHEMBL170330,1 0.338,2 1.984,3 0.983,4 1,5 1,6 11.286,7 2.275,8 2.275,9 17.669,10 254.193,11 2.941,12 3.284,13 32.739,14 1.241,15 258.193,16 258.193,17 1.324,18 0.952,19 2.76,20 3.414,21 22.482,22 0.211,23 1.663,24 16.319,25 16.319,26 16.319,27 16.319,28 16.319,29 9.745,30 4.162,31 1.064,32 0.748,33 0.914,34 0.748,35 1.119,36 1.83,37 0.676,38 1.83,39 0.825,40 0.397,41 3.068,42 2.91,43 1.61,44 0.743,45 1.288,46 3.511,47 1.013,48 3.002,49 9.455,50 2.76,51 2,52 3.134,53 13.276,54 20.371,55 12532,56 0.182,57 2,58 1.153,59 5.462,60 3.547,61 7.666,62 3.566,63 2.84,64 3.861,65 9.545,66 7.155}
{0 CHEMBL170356,1 0.199,2 0.719,3 -0.222,4 -0.235,5 -0.235,6 12.346,7 -0.67,8 -0.67,9 13.772,10 201.395,11 3.006,12 2.494,13 32.901,14 1.115,15 201.395,16 201.395,17 0.425,18 0.915,19 2.524,20 2.622,21 15.838,22 0.251,23 0.566,24 11.808,25 11.808,26 11.808,27 11.808,28 11.808,29 8.596,30 3.142,31 1.006,32 -0.395,33 -0.459,34 -0.395,35 0.139,36 -1.064,37 -0.376,38 -1.064,39 0.662,40 0.874,41 2.856,42 2.935,43 0.422,44 0.051,45 1.214,46 2.826,47 1.002,48 2.365,49 6.97,50 2.552,51 0.895,52 2.944,53 10.637,54 14.599,55 3663,56 -0.728,58 1.061,59 3.706,60 3.438,61 5.782,62 3.368,63 2.65,64 3.52,65 7.413,66 6.495}
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{0 CHEMBL171052,1 0.323,2 1.639,3 0.644,4 0.667,5 0.667,6 10.653,7 1.492,8 1.492,9 14.535,10 222.366,11 2.941,12 2.461,13 29.17,14 1.174,15 226.366,16 230.366,17 0.749,18 0.887,19 2.715,20 2.821,21 18.087,22 0.235,23 1.133,24 13.337,25 13.337,26 13.337,27 13.337,28 13.337,29 8.651,30 3.885,31 1.064,32 0.175,33 0.193,34 0.175,35 0.468,36 0.428,37 0.166,38 0.428,39 0.825,40 0.474,41 3.02,42 2.91,43 0.77,44 0.109,45 1.265,46 3.097,47 0.977,48 2,49 8.305,50 2.735,51 1.34,52 3.113,53 11.704,54 17.112,55 8201,56 -0.454,57 3,58 1.153,59 4.861,60 3.489,61 6.87,62 3.456,63 2.795,64 3.777,65 8.531,66 6}
{0 CHEMBL171069,1 0.271,2 0.711,3 -0.19,4 -0.211,5 -0.211,6 12.628,7 -0.425,8 -0.425,9 14.018,10 213.065,11 3.015,12 2.422,13 33.16,14 1.186,15 213.065,16 213.065,17 0.532,18 0.994,19 2.525,20 2.612,21 16.126,22 0.249,23 0.611,24 11.846,25 11.846,26 11.846,27 11.846,28 11.846,29 8.811,30 3.198,31 1.007,32 -0.366,33 -0.424,34 -0.366,35 0.306,36 -1.022,37 -0.356,38 -1.022,39 0.69,40 0.833,41 2.828,42 3.009,43 0.382,44 0.019,45 1.221,46 2.815,47 1.052,48 2.269,49 7.441,50 2.555,51 0.889,52 2.934,53 10.64,54 14.878,55 3781,56 -0.606,57 1,58 1.083,59 3.886,60 3.486,61 6.173,62 3.398,63 2.649,64 3.568,65 7.86,66 6.036}
{0 CHEMBL171115,1 0.323,2 1.641,3 0.646,4 0.67,5 0.67,6 11.833,7 1.495,8 1.495,9 15.053,10 246.07,11 2.957,12 2.714,13 31.872,14 1.184,15 250.07,16 254.07,17 0.909,18 1.064,19 2.727,20 2.867,21 18.781,22 0.231,23 1.389,24 13.764,25 13.764,26 13.764,27 13.764,28 13.764,29 9.075,30 3.98,31 1.103,32 0.516,33 0.57,34 0.516,35 0.644,36 0.83,37 0.446,38 0.83,39 0.825,40 0.462,41 3.111,42 2.963,43 1.087,44 0.333,45 1.376,46 3.102,47 1.153,48 2.301,49 8.647,50 2.735,51 1.657,52 3.206,53 12.635,54 18.098,55 9146,56 -0.309,57 3,58 1.179,59 5,60 3.541,61 7.196,62 3.504,63 2.941,64 3.778,65 8.938,66 6}
{0 CHEMBL171117,1 0.214,2 1.027,3 0.092,4 0.1,5 0.1,6 12.569,7 0.191,8 0.191,9 13.778,10 204.15,11 3.006,12 2.516,13 33.347,14 1.114,15 204.15,16 204.15,17 0.628,18 0.916,19 2.555,20 2.664,21 16.126,22 0.249,23 0.607,24 11.736,25 11.736,26 11.736,27 11.736,28 11.736,29 8.632,30 3.186,31 1.006,32 -0.372,33 -0.459,34 -0.372,35 0.235,36 -0.984,37 -0.362,38 -0.984,39 0.665,40 0.836,41 2.896,42 2.934,43 0.483,44 -0.09,45 1.252,46 2.723,47 1.001,48 2.29,49 7.054,50 2.566,51 0.929,52 2.973,53 10.782,54 15.001,55 3763,56 -0.67,58 1.062,59 3.737,60 3.438,61 5.82,62 3.368,63 2.649,64 3.516,65 7.442,66 6.495}
{0 CHEMBL171303,1 0.171,2 0.611,3 -0.356,4 -0.366,5 -0.366,6 13.478,7 -0.984,8 -0.984,9 13.753,10 206.213,11 3.011,12 2.347,13 34.918,14 1.133,15 206.213,16 206.213,17 0.337,18 0.939,19 2.551,20 2.558,21 15.433,22 0.255,23 0.513,24 11.308,25 11.308,26 11.308,27 11.308,28 11.308,29 8.789,30 3.097,31 1.029,32 -0.433,33 -0.491,34 -0.433,35 0.051,36 -1.115,37 -0.402,38 -1.115,39 0.731,40 0.882,41 2.882,42 2.936,43 0.374,44 -0.108,45 1.284,46 2.715,47 1.032,48 2.252,49 7.179,50 2.574,51 0.771,52 2.992,53 10.244,54 14.111,55 3288,56 -0.866,58 1.094,59 3.582,60 3.455,61 5.966,62 3.364,63 2.676,64 3.52,65 7.62,66 5.523}
{0 CHEMBL171316,1 0.234,2 2,3 1,4 1,5 1,6 14.162,7 2.275,8 2.275,9 17.21,10 276.457,11 2.992,12 3.247,13 37.317,14 1.319,15 279.212,16 279.212,17 1.582,18 1.064,19 2.75,20 3.268,21 21.553,22 0.215,23 1.967,24 15.341,25 15.341,26 15.341,27 15.341,28 15.341,29 10.984,30 4.335,31 1.236,32 1,33 1.027,34 1,35 1.433,36 2.136,37 0.965,38 2.136,39 0.825,40 0.343,41 3.111,42 2.976,43 1.524,44 0.825,45 1.376,46 3.414,47 1.153,48 2.963,49 9.796,50 2.755,51 2.179,52 3.206,53 14.23,54 19.972,55 13032,56 0.459,57 5,58 1.292,59 5.669,60 3.696,61 8.107,62 3.623,63 2.941,64 3.827,65 10.097,66 8.26}
{0 CHEMBL171345,1 0.323,2 1.639,3 0.643,4 0.667,5 0.667,6 11.002,7 1.492,8 1.492,9 14.643,10 222.366,11 2.941,12 2.461,13 30.354,14 1.175,15 226.366,16 230.366,17 0.749,18 0.895,19 2.715,20 2.821,21 18.087,22 0.235,23 1.127,24 13.337,25 13.337,26 13.337,27 13.337,28 13.337,29 9.029,30 3.885,31 1.064,32 0.175,33 0.193,34 0.175,35 0.437,36 0.428,37 0.161,38 0.428,39 0.825,40 0.474,41 3.015,42 2.91,43 0.736,44 0.107,45 1.258,46 3.097,47 0.979,48 2,49 8.305,50 2.735,51 1.34,52 3.106,53 12.386,54 17.186,55 8201,56 -0.423,57 3,58 1.153,59 4.861,60 3.517,61 6.87,62 3.47,63 2.835,64 3.772,65 8.587,66 6}
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{0 CHEMBL418499,1 0.312,2 1.967,3 0.965,4 1,5 1,6 12.785,7 2.275,8 2.275,9 17.223,10 251.784,11 2.986,12 3.237,13 38.516,14 1.247,15 255.784,16 255.784,17 1.2,18 1.053,19 2.819,20 3.414,21 20.978,22 0.218,23 1.86,24 15.774,25 15.774,26 15.774,27 15.774,28 15.774,29 10.358,30 4.112,31 1.064,32 0.895,33 1,34 0.895,35 0.792,36 2.144,37 0.851,38 2.144,39 0.825,40 0.41,41 3.111,42 3.006,43 1.588,44 0.686,45 1.376,46 3.48,47 1.09,48 2.748,49 9.178,50 2.883,51 2,52 3.206,53 13.006,54 19.828,55 12361,56 -0.171,57 3,58 1.153,59 5.169,60 3.603,61 7.502,62 3.574,63 2.941,64 3.82,65 9.433,66 6.699}
{0 CHEMBL418548,1 0.231,2 0.521,3 -0.428,4 -0.445,5 -0.445,6 9.388,7 -0.85,8 -0.85,9 11.169,10 178.15,11 2.805,12 1.707,13 26.827,14 1.204,15 178.15,16 178.15,17 0.151,18 0.869,19 2.4,20 2,21 13.118,22 0.276,23 0.132,24 9.829,25 9.829,26 9.829,27 9.829,28 9.829,29 7.856,30 3.149,31 0.896,32 -0.748,33 -0.837,34 -0.748,35 -0.077,36 -1.552,37 -0.642,38 -1.552,39 0.557,40 0.821,41 2.698,42 2.788,43 -0.038,44 -0.476,45 1.062,46 2,47 0.916,48 1.555,49 6.746,50 2.447,51 0.5,52 2.832,53 9.649,54 13.45,55 3041,56 -0.965,58 0.981,59 3.672,60 3.334,61 5.696,62 3.243,63 2.539,64 3.586,65 7.049,66 6}
{0 CHEMBL42,1 0.38,2 1.207,3 0.252,4 0.294,5 0.294,6 8.802,7 0.737,8 0.737,9 14.033,10 197.722,11 2.928,12 2.39,13 25.902,14 1.064,15 201.722,16 201.722,17 0.71,18 0.958,19 2.685,20 2.809,21 17.8,22 0.237,23 0.855,24 12.863,25 12.863,26 12.863,27 12.863,28 12.863,29 8.265,30 3.441,31 0.977,32 -0.1,33 -0.123,34 -0.1,35 0.317,36 -0.263,37 -0.095,38 -0.263,39 0.655,40 0.729,41 3.022,42 2.91,43 0.704,44 0.114,45 1.244,46 3.03,47 1.031,48 2.338,49 7.587,50 2.703,51 1.205,52 3.107,53 11.492,54 16.204,55 5148,56 -0.413,57 3,58 1.043,59 4.441,60 3.42,61 6.258,62 3.388,63 2.829,64 3.811,65 7.821,66 6.475}
{0 CHEMBL420344,1 0.115,2 1.532,3 0.523,4 0.529,5 0.529,6 9.992,7 1.211,8 1.211,9 13.986,10 199.329,11 2.866,12 2.212,13 25.5,14 1.006,15 207.329,16 207.329,17 0.673,18 0.821,19 2.715,20 2.541,21 17.394,22 0.24,23 0.818,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.456,30 3.767,31 0.969,32 -0.091,33 -0.105,34 -0.091,35 0.393,36 -0.201,37 -0.07,38 -0.201,39 0.685,40 0.492,41 2.854,42 2.842,43 0.668,45 1.062,46 3.059,47 0.886,48 2,49 7.831,50 2.735,51 1.16,52 2.925,53 11.509,54 16.438,55 7300,56 -0.467,57 1,58 1.017,59 4.562,60 3.469,61 6.432,62 3.425,63 2.735,64 3.795,65 8.037,66 5.301}
{0 CHEMBL421512,1 0.197,2 1.191,3 0.218,4 0.228,5 0.228,6 11.203,7 0.466,8 0.466,9 12.709,10 214.574,11 2.902,12 2.048,13 29.465,14 1.237,15 214.574,16 214.574,17 0.248,18 0.938,19 2.266,20 2.302,21 15.197,22 0.257,23 0.394,24 10.857,25 10.857,26 10.857,27 10.857,28 10.857,29 8.52,30 3.372,31 1.148,32 -0.579,33 -0.606,34 -0.579,35 0.057,36 -1.049,37 -0.56,38 -1.049,39 0.676,40 0.673,41 2.851,42 2.882,43 0.218,44 -0.241,45 1.27,46 2.741,47 1.016,48 1.736,49 7.375,50 2.376,51 0.497,52 2.969,53 10.319,54 14.395,55 3966,56 -0.897,57 2,58 1.2,59 4.002,60 3.415,61 6.122,62 3.323,63 2.608,64 3.744,65 7.656,66 5.851}
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{0 CHEMBL422283,1 0.463,2 2.328,3 1.321,4 1.337,5 1.337,6 18.397,7 2.897,8 2.897,9 21.993,10 352.858,11 3.219,12 3.6,13 57.159,14 1.507,15 371.877,16 377.877,17 1.655,18 1.234,19 2.958,20 3.618,21 25.019,22 0.2,23 1.916,24 18.155,25 18.155,26 18.155,27 18.155,28 18.155,29 12.912,30 4.388,31 1.31,32 1.037,33 1.09,34 1.037,35 1.618,36 2.365,37 0.901,38 2.365,39 1.168,40 0.396,41 3.245,42 3.205,43 1.776,44 1.428,45 1.54,46 3.694,47 1.298,48 3.354,49 12.461,50 2.968,51 2.107,52 3.31,53 16.041,54 23.059,55 16890,56 0.618,57 7,58 1.369,59 5.979,60 3.849,61 10.221,62 3.803,63 2.979,64 3.854,65 12.755,66 5.547}
{0 CHEMBL422453,1 0.158,2 0.54,3 -0.391,4 -0.413,5 -0.413,6 10.816,7 -0.714,8 -0.714,9 12.126,10 194.968,11 2.724,12 2,13 29.687,14 1.129,15 200.968,16 202.968,17 0.033,18 0.848,19 2.585,20 2.233,21 14.099,22 0.266,23 0.373,24 10.241,25 10.241,26 10.241,27 10.241,28 10.241,29 7.327,30 3.051,31 0.9,32 -0.573,33 -0.688,34 -0.573,35 -0.108,36 -1.312,37 -0.534,38 -1.312,39 0.573,40 0.905,41 2.918,42 2.712,43 0.12,44 -0.495,45 1.184,46 2.581,47 0.919,48 1.949,49 6.989,50 2.601,51 0.642,52 3.011,53 9.288,54 13.614,55 2858,56 -1.029,57 1,58 0.983,59 3.406,60 3.312,61 5.81,62 3.265,63 2.668,64 3.603,65 7.223,66 5.184}
{0 CHEMBL423265,1 0.4,2 1.984,3 0.983,4 1.033,5 1.033,6 13.673,7 2.572,8 2.572,9 18.865,10 286.547,11 2.995,12 3.414,13 41.908,14 1.272,15 296.811,16 300.811,17 1.394,18 1.102,19 2.91,20 3.511,21 22.887,22 0.209,23 1.93,24 16.787,25 16.787,26 16.787,27 16.787,28 16.787,29 10.783,30 4.203,31 1.122,32 1,33 1,34 1,35 1.211,36 2.275,37 0.915,38 2.275,39 0.825,40 0.393,41 3.142,42 2.986,43 1.642,44 0.893,45 1.421,46 3.68,47 1.187,48 3.037,49 10.289,50 2.941,51 2.054,52 3.222,53 14.474,54 20.746,55 13555,56 0.254,57 4,58 1.19,59 5.53,60 3.692,61 8.49,62 3.669,63 2.98,64 3.874,65 10.634,66 7.347}
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{0 CHEMBL432937,1 0.406,2 1.341,3 0.368,4 0.387,5 0.387,6 7.569,7 0.685,8 0.685,9 14.387,10 215.624,11 2.941,12 2.589,13 27.985,14 1.064,15 215.624,16 215.624,17 0.796,18 1.018,19 2.791,20 2.937,21 18.205,22 0.234,23 1.163,24 13.268,25 13.268,26 13.268,27 13.268,28 13.268,29 8.297,30 3.482,31 1.061,32 0.235,33 0.279,34 0.235,35 0.588,36 0.554,37 0.215,38 0.554,39 0.7,40 0.728,41 3.019,42 2.91,43 0.769,44 0.306,45 1.376,46 3.035,47 1.116,48 2.343,49 7.935,50 2.783,51 1.472,52 3.097,53 11.258,54 16.987,55 5620,56 -0.334,57 1,58 1.153,59 4.424,60 3.386,61 6.554,62 3.384,63 2.809,64 3.859,65 8.132,66 5}
{0 CHEMBL434921,1 0.349,2 2,3 1,4 1,5 1,6 14.765,7 2.136,8 2.136,9 17.169,10 249.928,11 3.046,12 3.15,13 38.207,14 1.235,15 258.683,16 258.683,17 0.994,18 1.003,19 2.715,20 3.247,21 20.69,22 0.22,23 1.425,24 14.864,25 14.864,26 14.864,27 14.864,28 14.864,29 10.368,30 3.788,31 1.124,32 0.569,33 0.68,34 0.569,35 0.643,36 1.38,37 0.474,38 1.38,39 0.723,40 0.556,41 3.136,42 3.012,43 1.248,44 0.61,45 1.28,46 3.248,47 1.066,48 2.829,49 8.983,50 2.735,51 1.806,52 3.196,53 13.158,54 18.274,55 7993,56 -0.283,57 1,58 1.193,59 5.035,60 3.674,61 7.447,62 3.595,63 3.015,64 3.869,65 9.418,66 6.658}
{0 CHEMBL435211,1 0.153,2 1.523,3 0.512,4 0.516,5 0.516,6 10.051,7 1.177,8 1.177,9 13.99,10 206.574,11 2.866,12 2.212,13 26.084,14 1.007,15 215.329,16 215.329,17 0.68,18 0.821,19 2.715,20 2.54,21 17.394,22 0.24,23 0.817,24 12.798,25 12.798,26 12.798,27 12.798,28 12.798,29 8.461,30 3.737,31 0.973,32 -0.091,33 -0.105,34 -0.091,35 0.394,36 -0.202,37 -0.07,38 -0.202,39 0.685,40 0.508,41 2.9,42 2.841,43 0.654,44 0.153,45 1.068,46 3.043,47 0.886,48 2,49 7.839,50 2.733,51 1.16,52 2.958,53 11.509,54 16.479,55 7148,56 -0.466,57 2,58 1.025,59 4.566,60 3.469,61 6.442,62 3.425,63 2.735,64 3.795,65 8.043,66 5.301}
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{0 CHEMBL49,1 0.299,2 1.917,3 0.916,4 1,5 1,6 11.252,7 2.136,8 2.136,9 17.923,10 275.076,11 2.941,12 3.247,13 40.64,14 1.507,15 279.076,16 279.076,17 1.263,18 1.064,19 2.91,20 3.271,21 21.148,22 0.217,23 1.767,24 15.3,25 15.3,26 15.3,27 15.3,28 15.3,29 10.728,30 4.176,31 1.218,32 0.779,33 0.844,34 0.779,35 1.129,36 1.874,37 0.763,38 1.874,39 0.825,40 0.385,41 3.142,42 2.958,43 1.618,44 0.718,45 1.376,46 3.414,47 1.153,48 3.209,49 10.397,50 2.933,51 1.954,52 3.206,53 13.651,54 19.589,55 12056,56 0.146,57 5,58 1.281,59 5.395,60 3.633,61 8.519,62 3.596,63 2.937,64 3.813,65 10.582,66 5.398}
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{0 CHEMBL50188,1 0.477,2 1.923,3 0.909,4 1.033,5 1.033,6 16.02,7 2.283,8 2.283,9 19.773,10 340.918,11 3.236,12 3.209,13 50.888,14 1.466,15 346.918,16 348.918,17 1.614,18 1.151,19 2.958,20 3.417,21 22.652,22 0.21,23 1.85,24 16.658,25 16.658,26 16.658,27 16.658,28 16.658,29 11.91,30 4.196,31 1.394,32 0.876,33 0.922,34 0.876,35 1.388,36 1.745,37 0.847,38 1.745,39 1.118,40 0.464,41 3.249,42 3.223,43 1.618,44 1.251,45 1.507,46 3.602,47 1.209,48 3.201,49 11.445,50 2.933,51 1.983,52 3.312,53 15.049,54 21.658,55 13507,56 0.409,57 5,58 1.454,59 5.635,60 3.765,61 9.449,62 3.721,63 2.979,64 3.814,65 11.752,66 6.222}
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{0 CHEMBL53,1 0.161,2 0.785,3 -0.18,4 -0.187,5 -0.187,6 10.371,7 -0.515,8 -0.515,9 12.923,10 177.995,11 2.805,12 2.382,13 26.582,14 1.011,15 181.995,16 181.995,17 0.278,18 0.678,19 2.418,20 2.596,21 15.433,22 0.255,23 0.584,24 11.317,25 11.317,26 11.317,27 11.317,28 11.317,29 7.028,30 3.079,31 0.886,32 -0.397,33 -0.46,34 -0.397,35 -0.021,36 -1.093,37 -0.388,38 -1.093,39 0.59,40 0.899,41 2.752,42 2.796,43 0.321,44 -0.245,45 0.967,46 2.746,47 0.727,48 2.247,49 6.773,50 2.422,51 0.856,52 2.799,53 9.665,54 13.735,55 3277,56 -0.913,58 0.925,59 3.579,60 3.326,61 5.554,62 3.297,63 2.592,64 3.609,65 6.963,66 6.699}
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{0 CHEMBL59,2 -1,3 -2,4 -2,5 -2,6 2.324,7 -6.16,8 -6.16,9 5.631,10 88.107,11 1.691,13 8.622,14 0.323,15 90.107,16 92.107,19 1.411,21 6.762,22 0.385,24 5.366,25 5.366,26 5.366,27 5.366,28 5.366,29 3.447,30 2.243,31 0.013,40 1.481,41 2.008,42 1.772,45 0.492,46 0.231,47 0.03,49 3.336,50 1.412,52 2.184,53 5.236,54 7.301,55 557,58 0.099,59 2.007,60 2.641,61 2.793,62 2.625,63 1.561,64 3.025,65 3.403,66 5.629}
{0 CHEMBL59637,1 0.189,2 1.714,3 0.719,4 0.746,5 0.746,6 11.436,7 1.783,8 1.783,9 14.808,10 212.379,11 2.941,12 2.56,13 31.564,14 1.261,15 215.133,16 215.133,17 0.794,18 0.87,19 2.715,20 3.114,21 18.781,22 0.231,23 1.294,24 13.375,25 13.375,26 13.375,27 13.375,28 13.375,29 9.203,30 3.859,31 1.064,32 0.383,33 0.513,34 0.383,35 0.39,36 0.99,37 0.343,38 0.99,39 0.825,40 0.433,41 2.928,42 2.91,43 0.715,44 0.201,45 1.142,46 3.247,47 0.931,48 2.303,49 8.127,50 2.735,51 1.697,52 2.996,53 12.184,54 17.159,55 7814,56 -0.465,57 3,58 1.153,59 4.786,60 3.513,61 6.677,62 3.453,63 2.79,64 3.8,65 8.367,66 7}
{0 CHEMBL59741,1 0.302,2 1.967,3 0.965,4 1,5 1,6 11.968,7 2.275,8 2.275,9 16.545,10 237.323,11 2.987,12 3.119,13 36.43,14 1.262,15 239.323,16 239.323,17 0.974,18 1.054,19 2.775,20 3.284,21 20.572,22 0.22,23 1.715,24 15.333,25 15.333,26 15.333,27 15.333,28 15.333,29 9.93,30 4.074,31 1.064,32 0.747,33 0.885,34 0.747,35 0.717,36 1.791,37 0.72,38 1.791,39 0.825,40 0.414,41 3.111,42 2.987,43 1.294,44 0.398,45 1.376,46 3.414,47 1.092,48 2.747,49 8.827,50 2.783,51 2,52 3.206,53 12.578,54 19.33,55 11374,56 -0.227,57 3,58 1.153,59 5.127,60 3.559,61 7.188,62 3.535,63 2.941,64 3.825,65 9.019,66 7.222}
{0 CHEMBL59823,1 0.267,2 1.967,3 0.965,4 1,5 1,6 14.675,7 2.301,8 2.301,9 18.05,10 318.265,11 2.973,12 3.018,13 42.329,14 1.374,15 322.265,16 322.265,17 1.638,18 1.064,19 2.91,20 3.414,21 22.364,22 0.211,23 1.919,24 16.204,25 16.204,26 16.204,27 16.204,28 16.204,29 10.781,30 4.328,31 1.125,32 0.955,33 1,34 0.955,35 1.345,36 2.275,37 0.915,38 2.275,39 0.832,40 0.365,41 3.161,42 2.981,43 1.488,44 1.206,45 1.422,46 3.555,47 1.153,48 2.797,49 10.315,50 2.941,51 2,52 3.239,53 14.652,54 21.231,55 14535,56 0.4,57 5,58 1.197,59 5.698,60 3.681,61 8.538,62 3.652,63 2.951,64 3.824,65 10.601,66 8.284}
{0 CHEMBL60047,1 0.345,2 1.967,3 0.965,4 1,5 1,6 12.706,7 2.346,8 2.346,9 17.561,10 271.254,11 2.996,12 3.25,13 39.989,14 1.207,15 275.254,16 275.254,17 1.613,18 1.053,19 2.891,20 3.414,21 21.671,22 0.215,23 1.946,24 16.257,25 16.257,26 16.257,27 16.257,28 16.257,29 9.98,30 4.188,31 1.064,32 0.978,33 1,34 0.978,35 1.21,36 2.275,37 0.941,38 2.275,39 0.825,40 0.403,41 3.15,42 3.033,43 1.632,44 0.79,45 1.407,46 3.481,47 1.125,48 2.808,49 9.591,50 2.892,51 2,52 3.234,53 13.097,54 20.449,55 13531,56 0.228,57 4,58 1.153,59 5.368,60 3.586,61 7.832,62 3.59,63 2.941,64 3.823,65 9.766,66 6.824}
{0 CHEMBL60318,1 0.214,2 1.867,3 0.858,4 0.901,5 0.901,6 12.224,7 2.15,8 2.15,9 15.855,10 228.568,11 2.941,12 2.64,13 34.358,14 1.242,15 231.323,16 231.323,17 1.15,18 0.921,19 2.757,20 3.241,21 19.592,22 0.226,23 1.6,24 14.282,25 14.282,26 14.282,27 14.282,28 14.282,29 9.73,30 3.958,31 1.064,32 0.638,33 0.699,34 0.638,35 0.729,36 1.559,37 0.609,38 1.559,39 0.825,40 0.418,41 2.986,42 2.91,43 0.879,44 0.54,45 1.138,46 3.414,47 0.955,48 2.444,49 8.572,50 2.747,51 1.76,52 3.034,53 12.612,54 18.167,55 9512,56 -0.206,57 2,58 1.153,59 4.865,60 3.557,61 7.039,62 3.507,63 2.884,64 3.801,65 8.856,66 6}
{0 CHEMBL60447,1 0.23,2 1.861,3 0.853,4 0.896,5 0.896,6 12.451,7 2.143,8 2.143,9 15.902,10 242.366,11 2.941,12 2.636,13 35.553,14 1.243,15 246.366,16 246.366,17 1.135,18 0.922,19 2.762,20 3.235,21 19.592,22 0.226,23 1.595,24 14.283,25 14.283,26 14.283,27 14.283,28 14.283,29 9.771,30 3.928,31 1.064,32 0.632,33 0.696,34 0.632,35 0.73,36 1.542,37 0.604,38 1.542,39 0.825,40 0.43,41 2.986,42 2.91,43 0.889,44 0.548,45 1.159,46 3.414,47 0.956,48 2.443,49 8.613,50 2.753,51 1.759,52 3.032,53 13.022,54 18.187,55 9336,56 -0.207,57 3,58 1.153,59 4.873,60 3.566,61 7.088,62 3.515,63 2.884,64 3.796,65 8.906,66 7.149}
{0 CHEMBL607228,1 0.365,2 1.489,3 0.495,4 0.55,5 0.55,6 8.404,7 1.39,8 1.39,9 14.855,10 201.66,11 2.895,12 2.592,13 31.568,14 1.249,15 205.66,16 205.66,17 0.578,18 0.871,19 2.391,20 3.142,21 16.937,22 0.243,23 1.283,24 12.769,25 12.769,26 12.769,27 12.769,28 12.769,29 8.867,30 3.358,31 1.028,32 0.258,33 0.318,34 0.258,35 0.179,36 0.653,37 0.26,38 0.653,39 0.767,40 0.707,41 2.882,42 2.874,43 0.503,44 0.05,45 1.286,46 3.395,47 0.951,48 2.349,49 7.591,50 2.401,51 1.627,52 2.922,53 11.44,54 15.657,55 5119,56 -0.834,57 4,58 1.083,59 3.947,60 3.365,61 6.077,62 3.347,63 2.589,64 3.611,65 7.767,66 6.841}
{0 CHEMBL60861,1 0.455,2 1.111,3 0.186,4 0.209,5 0.209,6 12.405,7 0.476,8 0.476,9 13.654,10 232.274,11 2.882,12 2.203,13 32.117,14 1.306,15 239.784,16 239.784,17 0.555,18 0.913,19 2.715,20 2.409,21 16.008,22 0.25,23 0.906,24 12.225,25 12.225,26 12.225,27 12.225,28 12.225,29 8.619,30 3.484,31 0.949,32 -0.051,33 -0.06,34 -0.051,35 0.462,36 -0.11,37 -0.049,38 -0.11,39 0.819,40 0.839,41 3.01,42 2.889,43 0.521,44 0.116,45 1.175,46 2.765,47 0.961,48 2,49 8.282,50 2.735,51 1.17,52 3.038,53 11.562,54 16.354,55 5437,56 -0.437,57 2,58 1.014,59 4.457,60 3.493,61 6.976,62 3.444,63 2.79,64 3.771,65 8.542,66 5.745}
{0 CHEMBL60885,1 0.248,2 1.724,3 0.728,4 0.755,5 0.755,6 12.435,7 1.794,8 1.794,9 15.7,10 244.366,11 2.968,12 2.76,13 35.915,14 1.261,15 246.366,16 246.366,17 0.972,18 1.064,19 2.779,20 3.119,21 19.879,22 0.224,23 1.372,24 14.28,25 14.28,26 14.28,27 14.28,28 14.28,29 9.732,30 3.965,31 1.124,32 0.489,33 0.579,34 0.489,35 0.722,36 1.013,37 0.426,38 1.013,39 0.825,40 0.43,41 3.111,42 2.977,43 1.279,44 0.409,45 1.376,46 3.282,47 1.153,48 2.53,49 8.571,50 2.786,51 1.733,52 3.206,53 13.133,54 18.698,55 9364,56 -0.209,57 3,58 1.197,59 4.982,60 3.561,61 7.062,62 3.514,63 2.941,64 3.803,65 8.854,66 8}
{0 CHEMBL611801,1 0.118,2 -0.1,3 -0.959,4 -1,5 -1,6 6.529,7 -2.852,8 -2.852,9 8.982,10 126.49,11 2.618,12 1.099,13 19.836,14 0.804,15 128.49,16 132.49,17 -0.5,18 0.628,19 1.783,20 1.372,21 10.057,22 0.315,23 -0.505,24 7.857,25 7.857,26 7.857,27 7.857,28 7.857,29 5.278,30 2.63,31 0.722,32 -1.412,33 -1.688,34 -1.412,35 -0.894,36 -4.223,37 -1.296,38 -4.223,39 0.469,40 1.102,41 2.738,42 2.57,43 -0.614,44 -1,45 1.006,46 1.434,47 0.695,48 1.048,49 4.996,50 1.801,51 -0.173,52 2.797,53 7.075,54 9.831,55 1426,56 -1.8,58 0.766,59 2.596,60 3.037,61 4.175,62 2.997,63 2.501,64 3.415,65 5.209,66 6.593}
{0 CHEMBL61818,1 0.319,2 2.07,3 1.063,4 1.084,5 1.084,6 14.249,7 2.49,8 2.49,9 18.556,10 290.965,11 3.015,12 3.414,13 41.832,14 1.329,15 294.965,16 294.965,17 1.548,18 1.064,19 2.889,20 3.475,21 22.364,22 0.211,23 1.967,24 16.774,25 16.774,26 16.774,27 16.774,28 16.774,29 11.358,30 4.361,31 1.097,32 1,33 1.057,34 1,35 1.439,36 2.275,37 0.965,38 2.275,39 0.825,40 0.359,41 3.111,42 3.062,43 1.817,44 0.811,45 1.376,46 3.494,47 1.15,48 3.001,49 10.158,50 2.904,51 2.152,52 3.206,53 14.006,54 21.242,55 15835,56 0.45,57 5,58 1.153,59 5.644,60 3.695,61 8.335,62 3.656,63 2.941,64 3.842,65 10.433,66 7.301}
{0 CHEMBL61819,1 0.265,2 1.967,3 0.965,4 1,5 1,6 14.727,7 2.275,8 2.275,9 17.711,10 298.253,11 2.97,12 3.001,13 41.209,14 1.328,15 302.253,16 302.253,17 1.526,18 1.076,19 2.9,20 3.414,21 21.671,22 0.215,23 1.817,24 15.721,25 15.721,26 15.721,27 15.721,28 15.721,29 11.159,30 4.253,31 1.125,32 0.858,33 1,34 0.858,35 1.338,36 2.071,37 0.809,38 2.071,39 0.825,40 0.369,41 3.111,42 2.98,43 1.466,44 0.81,45 1.376,46 3.491,47 1.153,48 2.746,49 9.902,50 2.913,51 2,52 3.206,53 14.56,54 20.61,55 13305,56 0.39,57 5,58 1.197,59 5.499,60 3.697,61 8.208,62 3.637,63 2.941,64 3.822,65 10.269,66 8}
{0 CHEMBL61869,1 0.22,2 1.721,3 0.726,4 0.752,5 0.752,6 11.64,7 1.793,8 1.793,9 15.224,10 228.084,11 2.941,12 2.619,13 33.555,14 1.261,15 230.084,16 230.084,17 0.901,18 0.872,19 2.748,20 3.118,21 19.186,22 0.228,23 1.299,24 13.842,25 13.842,26 13.842,27 13.842,28 13.842,29 9.343,30 3.891,31 1.064,32 0.388,33 0.521,34 0.388,35 0.532,36 1,37 0.348,38 1,39 0.825,40 0.433,41 2.954,42 2.91,43 0.862,44 0.334,45 1.162,46 3.282,47 0.931,48 2.367,49 8.262,50 2.746,51 1.706,52 3.002,53 12.595,54 17.69,55 8533,56 -0.354,57 3,58 1.153,59 4.83,60 3.52,61 6.774,62 3.473,63 2.791,64 3.8,65 8.492,66 7.569}
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{0 CHEMBL7441,1 0.223,2 1.833,3 0.824,4 0.855,5 0.855,6 8.551,7 2.09,8 2.09,9 14.264,10 183.66,11 2.874,12 2.56,13 23.121,14 1.064,15 191.66,16 191.66,17 0.7,18 0.826,19 2.715,20 3.037,21 18.493,22 0.233,23 1.396,24 13.303,25 13.303,26 13.303,27 13.303,28 13.303,29 8.322,30 3.711,31 0.931,32 0.393,33 0.579,34 0.393,35 0.309,36 0.946,37 0.391,38 0.946,39 0.618,40 0.511,41 2.911,42 2.9,43 0.767,44 0.198,45 1.106,46 3.414,47 0.886,48 2.172,49 7.7,50 2.735,51 1.924,52 2.974,53 12.009,54 16.93,55 7024,56 -0.52,57 3,58 0.997,59 4.559,60 3.407,61 6.31,62 3.39,63 2.757,64 3.778,65 7.865,66 4.523}
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