@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4701

@attribute molecule_id {CHEMBL10826,CHEMBL10855,CHEMBL10903,CHEMBL10971,CHEMBL10981,CHEMBL11,CHEMBL11001,CHEMBL11055,CHEMBL1112,CHEMBL11136,CHEMBL11158,CHEMBL11159,CHEMBL11222,CHEMBL11313,CHEMBL11435,CHEMBL11515,CHEMBL11553,CHEMBL116144,CHEMBL116935,CHEMBL117406,CHEMBL117745,CHEMBL11879,CHEMBL118807,CHEMBL118919,CHEMBL124466,CHEMBL1276947,CHEMBL1276948,CHEMBL1277126,CHEMBL1277312,CHEMBL1277678,CHEMBL1277770,CHEMBL1277935,CHEMBL131155,CHEMBL139760,CHEMBL140483,CHEMBL140919,CHEMBL140924,CHEMBL141432,CHEMBL143242,CHEMBL143272,CHEMBL153067,CHEMBL15456,CHEMBL15499,CHEMBL15601,CHEMBL15637,CHEMBL15809,CHEMBL15941,CHEMBL15955,CHEMBL15986,CHEMBL16123,CHEMBL176169,CHEMBL180632,CHEMBL1935574,CHEMBL2103769,CHEMBL2111767,CHEMBL2111782,CHEMBL2111783,CHEMBL222301,CHEMBL226025,CHEMBL226123,CHEMBL226124,CHEMBL226125,CHEMBL226176,CHEMBL226177,CHEMBL226227,CHEMBL226280,CHEMBL226281,CHEMBL264491,CHEMBL268022,CHEMBL268695,CHEMBL269460,CHEMBL274153,CHEMBL274357,CHEMBL274767,CHEMBL274831,CHEMBL275035,CHEMBL275109,CHEMBL275507,CHEMBL275993,CHEMBL280063,CHEMBL280088,CHEMBL292195,CHEMBL293895,CHEMBL310712,CHEMBL324336,CHEMBL325470,CHEMBL325718,CHEMBL325909,CHEMBL326289,CHEMBL326821,CHEMBL326978,CHEMBL328866,CHEMBL331159,CHEMBL331603,CHEMBL332242,CHEMBL332936,CHEMBL333455,CHEMBL333594,CHEMBL334127,CHEMBL334318,CHEMBL339980,CHEMBL341584,CHEMBL342455,CHEMBL342747,CHEMBL344942,CHEMBL347796,CHEMBL353846,CHEMBL354210,CHEMBL358332,CHEMBL366388,CHEMBL367045,CHEMBL368061,CHEMBL368324,CHEMBL410734,CHEMBL414174,CHEMBL415,CHEMBL415985,CHEMBL418854,CHEMBL42,CHEMBL430798,CHEMBL445,CHEMBL446147,CHEMBL46,CHEMBL46683,CHEMBL479,CHEMBL505,CHEMBL511,CHEMBL536747,CHEMBL536977,CHEMBL537873,CHEMBL54,CHEMBL541897,CHEMBL557585,CHEMBL558789,CHEMBL564,CHEMBL58239,CHEMBL58973,CHEMBL59512,CHEMBL596,CHEMBL597,CHEMBL60175,CHEMBL61348,CHEMBL629,CHEMBL708,CHEMBL715,CHEMBL716,CHEMBL72,CHEMBL72292,CHEMBL831,CHEMBL85,CHEMBL86715,CHEMBL90,CHEMBL900,CHEMBL908,CHEMBL946,CHEMBL998}
@attribute D.Dtr06 numeric
@attribute Eig09_EA.bo. numeric
@attribute Eig10_AEA.bo. numeric
@attribute Eig13_AEA.bo. numeric
@attribute Eig13_EA.bo. numeric
@attribute Eig14_AEA.bo. numeric
@attribute Eig15_AEA.bo. numeric
@attribute Eig15_AEA.ri. numeric
@attribute Eig15_EA.bo. numeric
@attribute Eig15_EA.ri. numeric
@attribute nCbH numeric
@attribute NRS numeric
@attribute P_VSA_e_2 numeric
@attribute P_VSA_i_2 numeric
@attribute Rperim numeric
@attribute S3K numeric
@attribute SpMax5_Bh.e. numeric
@attribute SpMax5_Bh.i. numeric
@attribute SpMax5_Bh.m. numeric
@attribute SpMax5_Bh.p. numeric
@attribute SpMax5_Bh.v. numeric
@attribute SpMax6_Bh.i. numeric
@attribute SpMax7_Bh.i. numeric
@attribute SpMaxA_AEA.bo. numeric
@attribute SpMaxA_EA.bo. numeric
@attribute SpMaxA_EA.ri. numeric
@attribute SpMin5_Bh.e. numeric
@attribute SpMin5_Bh.i. numeric
@attribute SpMin5_Bh.m. numeric
@attribute SpMin5_Bh.p. numeric
@attribute SpMin5_Bh.v. numeric
@attribute SpMin7_Bh.e. numeric
@attribute SpMin7_Bh.m. numeric
@attribute SpMin7_Bh.p. numeric
@attribute SpMin7_Bh.s. numeric
@attribute SpMin7_Bh.v. numeric
@attribute VAR numeric
@attribute Eig10_EA numeric
@attribute Eig10_EA.ed. numeric
@attribute SM04_AEA.dm. numeric
@attribute SM05_AEA.ri. numeric
@attribute SpMin2_Bh.p. numeric
@attribute SpMin2_Bh.v. numeric
@attribute Eig05_AEA.bo. numeric
@attribute BIC1 numeric
@attribute CIC2 numeric
@attribute ALOGP numeric
@attribute ALOGP2 numeric
@attribute AMR numeric
@attribute ATS1e numeric
@attribute ATS1i numeric
@attribute ATS1p numeric
@attribute ATS1s numeric
@attribute ATS1v numeric
@attribute ATS2e numeric
@attribute ATS2i numeric
@attribute ATS2p numeric
@attribute ATS2v numeric
@attribute ATS3e numeric
@attribute ATS3i numeric
@attribute ATS3p numeric
@attribute ATS3v numeric
@attribute ATS4e numeric
@attribute pXC50 numeric

@data
{1 277.714,2 1.91,3 2.656,4 2.044,5 1,6 2,7 1.643,8 1.39,9 0.482,10 0.393,11 8,12 3,13 150.769,14 150.769,15 27,16 3.962,17 3.459,18 3.502,19 3.418,20 3.283,21 3.296,22 3.389,23 3.206,24 0.132,25 0.123,26 0.093,27 1.407,28 1.361,29 1.672,30 1.62,31 1.637,32 1.153,33 1.513,34 1.376,35 0.704,36 1.429,37 129,38 1.25,39 2.972,40 1.25,41 2.972,42 2.025,43 2.038,44 3.746,45 0.546,46 1.443,47 5.527,48 30.55,49 126.564,50 4.11,51 4.22,52 3.769,53 5.139,54 3.718,55 4.667,56 4.832,57 4.196,58 4.122,59 4.974,60 5.162,61 4.421,62 4.323,63 5.064,64 6.638}
{0 CHEMBL10855,1 158.775,2 1.495,3 2.075,4 1.305,5 0.036,6 1.015,7 0.709,8 0.38,9 -0.657,10 -0.553,11 3,12 2,13 109.028,14 109.028,15 21,16 3.373,17 3.39,18 3.454,19 3.318,20 3.267,21 3.253,22 3.206,23 3.188,24 0.16,25 0.148,26 0.112,27 1.396,28 1.341,29 1.662,30 1.575,31 1.611,32 1.151,33 1.432,34 1.328,35 0.571,36 1.37,37 94,38 1,39 2.275,40 1,41 2.275,42 1.987,43 2.001,44 3.454,45 0.563,46 1.329,47 4.291,48 18.416,49 106.02,50 3.971,51 4.087,52 3.599,53 4.971,54 3.545,55 4.548,56 4.73,57 4.025,58 3.949,59 4.842,60 5.036,61 4.261,62 4.164,63 4.939,64 5.987}
{0 CHEMBL10903,1 167.053,2 1.495,3 2.099,4 1.56,5 0.411,6 1.189,7 0.92,8 0.55,9 -0.446,10 -0.301,11 3,12 2,13 113.144,14 113.144,15 21,16 3.575,17 3.385,18 3.438,19 3.318,20 3.227,21 3.22,22 3.258,23 3.206,24 0.155,25 0.143,26 0.108,27 1.363,28 1.31,29 1.622,30 1.581,31 1.598,32 1.153,33 1.513,34 1.376,35 0.57,36 1.429,37 100,38 1,39 2.275,40 1,41 2.275,42 1.981,43 1.991,44 3.513,45 0.58,46 1.182,47 4.532,48 20.534,49 108.205,50 4.002,51 4.111,52 3.597,53 5.035,54 3.558,55 4.575,56 4.75,57 4.016,58 3.954,59 4.841,60 5.025,61 4.256,62 4.172,63 4.951,64 5}
{0 CHEMBL10971,1 151.171,2 1.495,3 2.031,4 1.208,5 -0.111,6 0.912,7 0.685,8 0.293,9 -0.72,10 -0.554,11 3,12 2,13 106.493,14 106.493,15 21,16 3.146,17 3.334,18 3.4,19 3.31,20 3.213,21 3.195,22 3.206,23 3.147,24 0.165,25 0.152,26 0.116,27 1.347,28 1.287,29 1.594,30 1.514,31 1.548,32 1.098,33 1.289,34 1.248,35 0.505,36 1.272,37 88,38 1,39 2.275,40 1,41 2.275,42 1.978,43 1.993,44 3.395,45 0.583,46 1.182,47 4.009,48 16.07,49 101.428,50 3.915,51 4.028,52 3.55,53 4.931,54 3.5,55 4.487,56 4.661,57 3.978,58 3.903,59 4.792,60 4.985,61 4.213,62 4.116,63 4.876,64 6.495}
{0 CHEMBL10981,1 158,2 1.526,3 2.123,4 1.279,5 0.041,6 1.018,7 0.866,8 0.445,9 -0.571,10 -0.412,11 3,12 2,13 100.518,14 100.518,15 21,16 3.35,17 3.335,18 3.4,19 3.31,20 3.215,21 3.197,22 3.206,23 3.146,24 0.16,25 0.149,26 0.112,27 1.347,28 1.287,29 1.583,30 1.513,31 1.546,32 1.096,33 1.284,34 1.244,35 0.501,36 1.268,37 94,38 1,39 2.275,40 1,41 2.275,42 1.969,43 1.984,44 3.395,45 0.596,46 1.147,47 4.673,48 21.839,49 106.233,50 3.922,51 4.027,52 3.574,53 4.957,54 3.525,55 4.494,56 4.66,57 4.01,58 3.936,59 4.802,60 4.984,61 4.255,62 4.159,63 4.891,64 6.62}
{0 CHEMBL11,1 74.586,2 0.905,3 1.619,4 0.616,5 -1,6 0.549,7 0.318,8 -0.021,9 -1.167,10 -0.9,11 8,12 1,13 116.302,14 116.302,15 15,16 3.173,17 3.338,18 3.406,19 3.177,20 3.157,21 3.155,22 3.076,23 3.009,24 0.194,25 0.175,26 0.133,27 1.362,28 1.269,29 1.635,30 1.532,31 1.571,32 0.934,33 1.279,34 1.218,35 0.469,36 1.245,37 67,38 0.465,39 1.124,40 0.465,41 1.124,42 1.99,43 2.01,44 2.97,45 0.485,46 1.722,47 4.388,48 19.254,49 90.606,50 3.862,51 4.002,52 3.43,53 4.782,54 3.363,55 4.428,56 4.645,57 3.827,58 3.731,59 4.706,60 4.935,61 4.053,62 3.927,63 4.858,64 10.222}
{0 CHEMBL11001,1 159.139,2 1.519,3 2.057,4 1.285,6 1.013,7 0.795,8 0.366,9 -0.621,10 -0.379,11 3,12 2,13 100.072,14 146.026,15 21,16 3.54,17 3.337,18 3.398,19 3.397,20 3.243,21 3.212,22 3.206,23 3.145,24 0.16,25 0.148,26 0.112,27 1.344,28 1.29,29 1.549,30 1.499,31 1.533,32 1.094,33 1.264,34 1.233,35 0.501,36 1.259,37 94,38 1,39 2.275,40 1,41 2.275,42 1.969,43 1.985,44 3.409,45 0.611,46 1.103,47 4.757,48 22.631,49 109.051,50 3.92,51 4.026,52 3.588,53 4.94,54 3.531,55 4.492,56 4.658,57 4.027,58 3.944,59 4.799,60 4.98,61 4.26,62 4.153,63 4.88,64 8}
{0 CHEMBL11055,1 165.523,2 1.532,3 2.165,4 1.564,5 0.433,6 1.197,7 0.915,8 0.543,9 -0.453,10 -0.308,11 3,12 2,13 113.144,14 113.144,15 21,16 3.453,17 3.34,18 3.404,19 3.31,20 3.215,21 3.198,22 3.302,23 3.206,24 0.155,25 0.144,26 0.109,27 1.35,28 1.291,29 1.607,30 1.536,31 1.566,32 1.153,33 1.513,34 1.376,35 0.565,36 1.429,37 100,38 1,39 2.275,40 1,41 2.275,42 1.982,43 1.991,44 3.395,45 0.592,46 1.11,47 3.992,48 15.939,49 107.891,50 4.002,51 4.111,52 3.597,53 5.038,54 3.558,55 4.575,56 4.75,57 4.016,58 3.956,59 4.843,60 5.023,61 4.262,62 4.183,63 4.963,64 5}
{0 CHEMBL1112,1 403.711,2 1.759,3 2.564,4 1.831,5 0.787,6 1.367,7 1.246,8 0.857,9 0.029,10 0.02,11 6,12 3,13 107.765,14 107.765,15 22,16 5.624,17 3.496,18 3.54,19 3.419,20 3.347,21 3.347,22 3.254,23 3.206,24 0.133,25 0.122,26 0.088,27 1.472,28 1.427,29 1.68,30 1.65,31 1.659,32 1.143,33 1.46,34 1.376,35 0.727,36 1.424,37 120,38 1.414,39 3.165,40 1.414,41 3.165,42 2.053,43 2.053,44 3.424,45 0.559,46 1.276,47 4.999,48 24.986,49 122.555,50 4.133,51 4.252,52 3.688,53 5.121,54 3.649,55 4.722,56 4.903,57 4.102,58 4.034,59 5.025,60 5.246,61 4.279,62 4.168,63 5.03,64 5.523}
{0 CHEMBL11136,1 167.742,2 1.523,3 2.072,4 1.559,5 0.391,6 1.194,7 0.918,8 0.547,9 -0.459,10 -0.321,11 3,12 2,13 113.144,14 113.144,15 21,16 3.575,17 3.373,18 3.428,19 3.313,20 3.226,21 3.216,22 3.274,23 3.206,24 0.154,25 0.143,26 0.108,27 1.361,28 1.307,29 1.622,30 1.571,31 1.593,32 1.153,33 1.506,34 1.376,35 0.569,36 1.429,37 100,38 1,39 2.275,40 1,41 2.275,42 1.982,43 1.991,44 3.458,45 0.592,46 1.11,47 3.992,48 15.939,49 107.891,50 4.002,51 4.111,52 3.597,53 5.037,54 3.558,55 4.575,56 4.75,57 4.016,58 3.956,59 4.843,60 5.023,61 4.261,62 4.176,63 4.953,64 6.367}
{0 CHEMBL11158,1 167.742,2 1.523,3 2.072,4 1.559,5 0.391,6 1.194,7 0.918,8 0.544,9 -0.459,10 -0.32,11 3,12 2,13 137.978,14 105.758,15 21,16 3.712,17 3.359,18 3.416,19 3.343,20 3.269,21 3.236,22 3.254,23 3.206,24 0.154,25 0.143,26 0.108,27 1.37,28 1.32,29 1.581,30 1.516,31 1.568,32 1.153,33 1.493,34 1.376,35 0.608,36 1.429,37 100,38 1,39 2.275,40 1,41 2.275,42 1.97,43 1.987,44 3.458,45 0.592,46 1.11,47 4.551,48 20.708,49 114.335,50 3.993,51 4.101,52 3.66,53 4.996,54 3.584,55 4.562,56 4.736,57 4.082,58 3.981,59 4.835,60 5.014,61 4.3,62 4.193,63 4.949,64 6.678}
{0 CHEMBL11159,1 159.139,2 1.519,3 2.057,4 1.285,6 1.013,7 0.795,8 0.373,9 -0.621,10 -0.397,11 3,12 2,13 100.518,14 100.518,15 21,16 3.472,17 3.339,18 3.399,19 3.323,20 3.228,21 3.208,22 3.206,23 3.146,24 0.16,25 0.148,26 0.112,27 1.343,28 1.288,29 1.557,30 1.503,31 1.535,32 1.093,33 1.268,34 1.236,35 0.496,36 1.26,37 94,38 1,39 2.275,40 1,41 2.275,42 1.971,43 1.986,44 3.409,45 0.596,46 1.19,47 4.673,48 21.839,49 106.233,50 3.922,51 4.027,52 3.574,53 4.956,54 3.525,55 4.494,56 4.66,57 4.01,58 3.936,59 4.802,60 4.983,61 4.243,62 4.146,63 4.881,64 7}
{0 CHEMBL11222,1 158,2 1.526,3 2.123,4 1.279,5 0.041,6 1.018,7 0.866,8 0.483,9 -0.571,10 -0.454,11 3,12 2,13 97.017,14 97.017,15 21,16 3.241,17 3.335,18 3.4,19 3.31,20 3.213,21 3.196,22 3.206,23 3.151,24 0.16,25 0.149,26 0.113,27 1.347,28 1.287,29 1.587,30 1.515,31 1.548,32 1.097,33 1.286,34 1.255,35 0.5,36 1.273,37 94,38 1,39 2.275,40 1,41 2.275,42 1.979,43 1.988,44 3.395,45 0.621,46 1.08,47 3.741,48 13.998,49 103.122,50 3.948,51 4.054,52 3.557,53 5.019,54 3.519,55 4.506,56 4.673,57 3.988,58 3.927,59 4.819,60 5.002,61 4.228,62 4.148,63 4.921,64 5}
{0 CHEMBL11313,1 176.346,2 1.565,3 2.43,4 1.635,5 0.472,6 1.229,7 0.944,8 0.561,9 -0.452,10 -0.316,11 3,12 2,13 109.028,14 109.028,15 21,16 3.806,17 3.437,18 3.49,19 3.319,20 3.273,21 3.274,22 3.332,23 3.206,24 0.149,25 0.138,26 0.105,27 1.399,28 1.35,29 1.669,30 1.608,31 1.63,32 1.153,33 1.513,34 1.376,35 0.639,36 1.429,37 106,38 1.184,39 2.868,40 1.184,41 2.868,42 1.996,43 2.008,44 3.598,45 0.593,46 1.047,47 3.782,48 14.302,49 112.662,50 4.053,51 4.166,52 3.653,53 5.084,54 3.606,55 4.627,56 4.803,57 4.085,58 4.015,59 4.936,60 5.126,61 4.327,62 4.235,63 5.041,64 7.398}
{0 CHEMBL11435,1 176.346,2 1.762,3 2.573,4 1.641,5 0.475,6 1.242,7 0.962,8 0.564,9 -0.454,10 -0.316,11 3,12 2,13 114.161,14 114.161,15 21,16 3.705,17 3.436,18 3.487,19 3.322,20 3.272,21 3.276,22 3.327,23 3.206,24 0.15,25 0.138,26 0.105,27 1.398,28 1.349,29 1.667,30 1.604,31 1.626,32 1.153,33 1.513,34 1.376,35 0.62,36 1.429,37 106,38 1.184,39 2.868,40 1.184,41 2.868,42 1.993,43 2.002,44 3.672,45 0.579,46 1.206,47 3.749,48 14.053,49 111.831,50 4.014,51 4.124,52 3.638,53 5.069,54 3.594,55 4.586,56 4.76,57 4.063,58 3.998,59 4.882,60 5.061,61 4.299,62 4.216,63 4.986,64 5.936}
{0 CHEMBL11515,1 183.942,2 1.5,3 2.316,4 1.394,5 0.218,6 0.763,7 0.719,8 0.295,9 -0.936,10 -0.705,11 10,12 3,13 135.906,14 135.906,15 17,16 5.124,17 3.428,18 3.496,19 3.271,20 3.295,21 3.281,22 3.328,23 3.027,24 0.157,25 0.139,26 0.111,27 1.473,28 1.394,29 1.752,30 1.681,31 1.707,32 1.067,33 1.325,34 1.294,35 0.464,36 1.31,37 124,38 1,39 2.136,40 1,41 2.136,42 1.905,43 1.926,44 3.112,45 0.528,46 1.567,47 4.223,48 17.836,49 104.194,50 4.002,51 4.144,52 3.576,53 4.974,54 3.513,55 4.536,56 4.735,57 3.951,58 3.846,59 4.802,60 5.066,61 4.058,62 3.909,63 4.813,64 6.19}
{0 CHEMBL11553,1 183.794,2 1.5,3 2.326,4 1.373,5 0.195,6 0.719,7 0.557,8 0.241,9 -0.952,10 -0.714,11 10,12 3,13 141.768,14 141.768,15 17,16 5.124,17 3.416,18 3.484,19 3.266,20 3.269,21 3.264,22 3.224,23 3.01,24 0.157,25 0.139,26 0.111,27 1.411,28 1.328,29 1.672,30 1.645,31 1.658,32 0.978,33 1.417,34 1.239,35 0.469,36 1.308,37 103,38 1,39 2.136,40 1,41 2.136,42 1.908,43 1.926,44 3.143,45 0.518,46 1.697,47 4.41,48 19.452,49 104.741,50 4.002,51 4.143,52 3.57,53 4.981,54 3.507,55 4.54,56 4.748,57 3.95,58 3.853,59 4.779,60 5.02,61 4.086,62 3.935,63 4.896,64 6.77}
{0 CHEMBL116144,1 172.292,2 1.591,3 2.09,4 1.57,5 0.436,6 1.191,7 0.837,8 0.55,9 -0.427,10 -0.327,11 3,12 2,13 104.334,14 104.334,15 21,16 3.798,17 3.337,18 3.406,19 3.371,20 3.213,21 3.195,22 3.314,23 3.206,24 0.15,25 0.136,26 0.106,27 1.347,28 1.287,29 1.594,30 1.515,31 1.549,32 1.153,33 1.439,34 1.376,35 0.608,36 1.429,37 124,38 1,39 2.275,40 1,41 2.275,42 1.978,43 1.993,44 3.363,45 0.545,46 1.243,47 4.399,48 19.35,49 108.989,50 4.049,51 4.176,52 3.627,53 5.011,54 3.576,55 4.648,56 4.843,57 4.055,58 3.976,59 4.972,60 5.195,61 4.295,62 4.191,63 5.074,64 5.444}
{0 CHEMBL116935,1 161.491,2 1.591,3 2.037,4 1.461,5 0.213,6 1.208,7 0.912,8 0.529,9 -0.51,10 -0.341,11 3,12 2,13 109.028,14 109.028,15 21,16 3.373,17 3.335,18 3.402,19 3.344,20 3.213,21 3.195,22 3.227,23 3.206,24 0.16,25 0.147,26 0.112,27 1.347,28 1.287,29 1.594,30 1.514,31 1.549,32 1.153,33 1.329,34 1.329,35 0.541,36 1.336,37 106,38 1,39 2.275,40 1,41 2.275,42 1.978,43 1.993,44 3.397,45 0.563,46 1.298,47 4.676,48 21.862,49 106.055,50 3.971,51 4.087,52 3.599,53 4.967,54 3.545,55 4.548,56 4.728,57 4.027,58 3.945,59 4.858,60 5.063,61 4.252,62 4.152,63 4.929,64 7.319}
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{0 CHEMBL274767,1 187.434,2 1.5,3 2.282,4 1.296,5 0.161,6 0.719,7 0.694,8 0.313,9 -0.761,10 -0.662,11 10,12 3,13 130.044,14 130.044,15 17,16 5.124,17 3.442,18 3.538,19 3.269,20 3.242,21 3.236,22 3.287,23 2.97,24 0.157,25 0.138,26 0.111,27 1.433,28 1.366,29 1.652,30 1.655,31 1.659,32 1.068,33 1.309,34 1.299,35 0.442,36 1.311,37 116,38 1,39 2.136,40 1,41 2.136,42 1.905,43 1.926,44 3.14,45 0.527,46 1.658,47 4.355,48 18.967,49 103.874,50 4.002,51 4.145,52 3.583,53 4.991,54 3.518,55 4.531,56 4.724,57 3.968,58 3.858,59 4.82,60 5.086,61 4.076,62 3.92,63 4.835,64 5.97}
{0 CHEMBL274831,1 192.504,2 1.5,3 2.387,4 1.418,5 0.266,6 1.2,7 0.719,8 0.331,9 -0.673,10 -0.605,11 10,12 4,13 130.044,14 130.044,15 20,16 5.143,17 3.47,18 3.537,19 3.313,20 3.354,21 3.336,22 3.389,23 3.03,24 0.147,25 0.129,26 0.104,27 1.311,28 1.234,29 1.529,30 1.555,31 1.558,32 1.153,33 1.422,34 1.376,35 0.596,36 1.427,37 115,38 1,39 2.136,40 1,41 2.136,42 1.905,43 1.926,44 3.264,45 0.528,46 1.627,47 4.364,48 19.046,49 106.657,50 4.038,51 4.175,52 3.631,53 4.982,54 3.57,55 4.567,56 4.76,57 3.989,58 3.883,59 4.826,60 5.091,61 4.081,62 3.934,63 4.829,64 6.45}
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{0 CHEMBL366388,1 354.388,2 1.5,3 2.451,4 1.941,5 0.86,6 1.123,7 1.1,8 0.688,9 -0.3,10 -0.227,11 8,12 3,13 122.822,14 122.822,15 22,16 4.705,17 3.487,18 3.55,19 3.338,20 3.358,21 3.344,22 3.286,23 3.206,24 0.14,25 0.125,26 0.099,27 1.506,28 1.444,29 1.76,30 1.668,31 1.703,32 1.153,33 1.434,34 1.376,35 0.739,36 1.415,37 128,38 1,39 2.275,40 1,41 2.275,42 2.017,43 2.022,44 3.372,45 0.491,46 1.697,47 4.908,48 24.084,49 112.404,50 4.112,51 4.242,52 3.678,53 5.071,54 3.626,55 4.717,56 4.914,57 4.099,58 4.018,59 5.049,60 5.293,61 4.281,62 4.158,63 5.109,64 7.377}
{0 CHEMBL367045,1 85.748,2 1.059,3 2,4 0.756,5 -0.496,6 0.533,7 0.216,8 -0.1,9 -1.196,10 -0.9,11 4,12 2,13 132.606,14 100.386,15 20,16 2.489,17 3.111,18 3.206,19 3.16,20 2.941,21 2.91,22 3.136,23 2.92,24 0.188,25 0.172,26 0.125,27 1.2,28 1.124,29 1.517,30 1.463,31 1.489,32 1.019,33 1.204,34 1.166,35 0.387,36 1.203,37 65,38 0.76,39 1.989,40 0.76,41 1.989,42 1.917,43 1.935,44 2.94,45 0.565,46 1.257,47 2.79,48 7.781,49 90.723,50 3.795,51 3.92,52 3.406,53 4.746,54 3.339,55 4.357,56 4.55,57 3.83,58 3.741,59 4.616,60 4.824,61 4.074,62 3.918,63 4.678,64 8.569}
{0 CHEMBL368061,1 354.388,2 1.5,3 2.451,4 1.941,5 0.86,6 1.123,7 1.1,8 0.685,9 -0.3,10 -0.227,11 8,12 3,13 119.43,14 119.43,15 22,16 4.689,17 3.472,18 3.54,19 3.332,20 3.282,21 3.289,22 3.273,23 3.206,24 0.14,25 0.125,26 0.099,27 1.451,28 1.378,29 1.715,30 1.662,31 1.69,32 1.151,33 1.415,34 1.376,35 0.722,36 1.39,37 128,38 1,39 2.275,40 1,41 2.275,42 2.01,43 2.009,44 3.372,45 0.517,46 1.726,47 3.939,48 15.515,49 110.615,50 4.104,51 4.238,52 3.645,53 5.087,54 3.604,55 4.699,56 4.898,57 4.063,58 3.992,59 5.022,60 5.267,61 4.246,62 4.132,63 5.086,64 6.854}
{0 CHEMBL368324,1 90.204,2 1,3 2,4 0.749,5 -0.485,6 0.642,7 0.327,8 -0.041,9 -1,10 -0.9,11 3,12 2,13 116.932,14 84.712,15 20,16 2.895,17 3.111,18 3.206,19 3.272,20 2.958,21 2.91,22 3.174,23 2.917,24 0.178,25 0.161,26 0.12,27 1.22,28 1.148,29 1.532,30 1.476,31 1.5,32 1.041,33 1.263,34 1.221,35 0.474,36 1.262,37 70,38 0.761,39 2.047,40 0.761,41 2.047,42 1.906,43 1.923,44 3.287,45 0.557,46 1.371,47 3.915,48 15.328,49 94.75,50 3.844,51 3.966,52 3.459,53 4.766,54 3.386,55 4.438,56 4.632,57 3.903,58 3.808,59 4.727,60 4.932,61 4.168,62 4.003,63 4.846,64 7.672}
{0 CHEMBL410734,1 130.726,2 1.229,3 2.002,4 1,5 -0.469,6 0.802,7 0.582,8 0.216,9 -0.848,10 -0.711,11 3,12 2,13 88.334,14 88.334,15 21,16 2.784,17 3.201,18 3.255,19 3.156,20 3.054,21 3.055,22 3.196,23 2.904,24 0.173,25 0.156,26 0.123,27 1.164,28 1.115,29 1.44,30 1.366,31 1.395,32 0.855,33 1.133,34 1.031,35 0.266,36 1.069,37 65,38 0.741,39 1.776,40 0.741,41 1.776,42 1.978,43 1.992,44 3.288,45 0.627,46 0.82,47 3.151,48 9.927,49 90.424,50 3.825,51 3.941,52 3.427,53 4.857,54 3.394,55 4.398,56 4.569,57 3.861,58 3.803,59 4.727,60 4.925,61 4.1,62 4.009,63 4.811,64 6.854}
{0 CHEMBL414174,1 53.201,2 1.035,3 1.662,4 0.61,5 -1,6 0.34,7 0.101,9 -1.303,10 -1.003,11 4,12 2,13 96.334,14 96.334,15 14,16 2.571,17 3.091,18 3.181,19 2.918,20 2.88,21 2.879,22 3.138,23 3.009,24 0.204,25 0.179,26 0.152,27 1.245,28 1.18,29 1.436,30 1.505,31 1.493,32 0.934,33 1.364,34 1.239,35 0.343,36 1.308,37 55,38 0.313,39 0.724,40 0.313,41 0.724,42 1.909,43 1.914,44 2.923,45 0.607,46 1.006,47 2.019,48 4.077,49 82.911,50 3.815,51 3.95,52 3.356,53 4.834,54 3.314,55 4.38,56 4.58,57 3.781,58 3.718,59 4.623,60 4.828,61 3.933,62 3.831,63 4.802,64 9.3}
{0 CHEMBL415,1 79.952,2 0.965,3 1.637,4 0.708,5 -0.7,6 0.601,7 0.339,8 -0.02,9 -1.149,10 -0.9,11 7,12 1,13 110.327,14 110.327,15 15,16 3.539,17 3.344,18 3.405,19 3.213,20 3.159,21 3.157,22 3.076,23 3.009,24 0.186,25 0.169,26 0.128,27 1.361,28 1.269,29 1.607,30 1.518,31 1.557,32 0.934,33 1.275,34 1.214,35 0.469,36 1.241,37 72,38 0.493,39 1.206,40 0.493,41 1.206,42 1.984,43 2.003,44 3.199,45 0.519,46 1.448,47 5.052,48 25.526,49 95.41,50 3.869,51 4.001,52 3.458,53 4.811,54 3.391,55 4.436,56 4.643,57 3.863,58 3.77,59 4.718,60 4.934,61 4.094,62 3.967,63 4.866,64 9.699}
{0 CHEMBL415985,1 237.089,2 1.5,3 2.193,4 1.2,5 -0.207,6 0.95,7 0.731,8 0.394,9 -0.699,10 -0.562,11 8,12 3,13 144.095,14 111.876,15 21,16 3.666,17 3.261,18 3.334,19 3.147,20 3.092,21 3.083,22 3.206,23 3.044,24 0.159,25 0.143,26 0.104,27 1.313,28 1.268,29 1.566,30 1.502,31 1.536,32 0.985,33 1.26,34 1.173,35 0.516,36 1.209,37 92,38 1,39 2.142,40 1,41 2.142,42 1.983,43 1.997,44 3.277,45 0.536,46 1.383,47 4.7,48 22.093,49 105.906,50 3.971,51 4.091,52 3.601,53 4.927,54 3.525,55 4.552,56 4.736,57 4.026,58 3.924,59 4.825,60 5.048,61 4.189,62 4.038,63 4.926,64 7.699}
{0 CHEMBL418854,1 355.818,2 1.525,3 2.164,4 1.648,5 0.553,6 1.183,7 0.995,8 0.644,9 -0.254,10 -0.155,11 7,12 3,13 117.289,14 117.289,15 22,16 4.942,17 3.289,18 3.362,19 3.284,20 3.063,21 3.071,22 3.315,23 3.206,24 0.139,25 0.126,26 0.092,27 1.243,28 1.166,29 1.573,30 1.515,31 1.533,32 1.153,33 1.513,34 1.376,35 0.574,36 1.429,37 102,38 1.058,39 2.477,40 1.058,41 2.477,42 2.018,43 2.005,44 3.293,45 0.541,46 1.244,47 4.256,48 18.116,49 111.445,50 4.104,51 4.217,52 3.617,53 5.083,54 3.59,55 4.694,56 4.866,57 4.017,58 3.968,59 4.98,60 5.193,61 4.178,62 4.084,63 5.018,64 6}
{0 CHEMBL42,1 136.985,2 1.212,3 2,4 0.899,5 -0.253,6 0.71,7 0.615,8 0.114,9 -1,10 -0.853,11 7,12 2,13 100.437,14 100.437,15 21,16 2.909,17 3.111,18 3.206,19 3.177,20 2.941,21 2.93,22 3.168,23 3.107,24 0.173,25 0.159,26 0.117,27 1.153,28 1.064,29 1.513,30 1.376,31 1.429,32 1.031,33 1.211,34 1.244,35 0.272,36 1.247,37 75,38 0.854,39 2.232,40 0.854,41 2.232,42 1.989,43 1.991,44 3.37,45 0.581,46 1.343,47 3.947,48 15.582,49 94.845,50 3.848,51 3.977,52 3.42,53 4.859,54 3.388,55 4.402,56 4.593,57 3.832,58 3.781,59 4.692,60 4.903,61 4.042,62 3.958,63 4.763,64 8.301}
{0 CHEMBL430798,1 200.407,2 1.96,3 2.746,4 1.6,5 0.372,6 1.268,7 1,8 0.671,9 -0.302,10 -0.251,11 7,12 2,13 121.028,14 113.278,15 21,16 4.295,17 3.306,18 3.387,19 3.218,20 3.098,21 3.117,22 3.206,23 3.135,24 0.151,25 0.142,26 0.094,27 1.246,28 1.17,29 1.513,30 1.509,31 1.523,32 1.041,33 1.152,34 1.26,35 0.358,36 1.273,37 113,38 1.335,39 3.075,40 1.335,41 3.075,42 1.984,43 1.982,44 3.521,45 0.604,46 1.373,47 4.988,48 24.878,49 104.01,50 4.024,51 4.104,52 3.528,53 5.17,54 3.545,55 4.624,56 4.758,57 3.884,58 3.928,59 4.868,60 5.02,61 4.072,62 4.078,63 4.842,64 6.921}
{0 CHEMBL445,1 69.393,2 0.814,3 1.498,4 0.616,5 -1.152,6 0.548,7 0.304,8 -0.016,9 -1.374,10 -0.982,11 8,12 1,13 119.32,14 119.32,15 15,16 2.712,17 3.308,18 3.382,19 3.16,20 3.136,21 3.133,22 3.06,23 2.918,24 0.206,25 0.189,26 0.145,27 1.303,28 1.225,29 1.606,30 1.522,31 1.556,32 0.882,33 1.16,34 1.045,35 0.294,36 1.088,37 70,38 0.347,39 0.666,40 0.347,41 0.666,42 1.99,43 2.01,44 2.867,45 0.52,46 1.567,47 4.236,48 17.945,49 87.036,50 3.767,51 3.898,52 3.405,53 4.723,54 3.332,55 4.302,56 4.493,57 3.802,58 3.694,59 4.589,60 4.815,61 4.012,62 3.881,63 4.643,64 10.301}
{0 CHEMBL446147,1 198.723,2 1.5,3 2.346,4 1.391,5 0.28,6 0.993,7 0.806,8 0.532,9 -0.411,10 -0.302,11 4,12 3,13 125.458,14 125.458,15 17,16 5.762,17 3.411,18 3.482,19 3.386,20 3.275,21 3.261,22 3.288,23 2.979,24 0.152,25 0.135,26 0.106,27 1.382,28 1.298,29 1.6,30 1.676,31 1.66,32 1.08,33 1.378,34 1.322,35 0.441,36 1.351,37 106,38 1,39 2.136,40 1,41 2.136,42 1.924,43 1.938,44 3.344,45 0.578,46 0.949,47 3.952,48 15.617,49 107.349,50 3.996,51 4.132,52 3.562,53 5.013,54 3.51,55 4.534,56 4.734,57 3.946,58 3.857,59 4.784,60 5.025,61 4.078,62 3.931,63 4.866,64 8}
{0 CHEMBL46,1 86.59,2 1.461,3 2.225,4 0.779,5 -0.574,6 0.7,7 0.491,8 0.085,9 -1.116,10 -0.91,11 4,12 2,13 98.517,14 98.517,15 18,16 2.03,17 3.115,18 3.189,19 2.993,20 2.965,21 2.963,22 3.153,23 3.116,24 0.192,25 0.19,26 0.134,27 1.333,28 1.261,29 1.581,30 1.552,31 1.567,32 1.053,33 1.282,34 1.247,35 0.436,36 1.262,37 55,38 0.848,39 2.067,40 0.848,41 2.067,42 2.021,43 2.02,44 3.25,45 0.623,46 0.622,47 2.635,48 6.941,49 86.574,50 3.818,51 3.941,52 3.391,53 4.845,54 3.36,55 4.389,56 4.576,57 3.824,58 3.777,59 4.627,60 4.832,61 3.978,62 3.904,63 4.745,64 5}
{0 CHEMBL46683,1 384.233,2 1.662,3 2.5,4 2,5 0.996,6 1.348,7 1.326,8 0.933,9 -0.098,10 -0.073,11 7,12 3,13 112.188,14 112.188,15 22,16 4.403,17 3.346,18 3.386,19 3.274,20 3.118,21 3.152,22 3.206,23 3.18,24 0.136,25 0.123,26 0.094,27 1.24,28 1.202,29 1.513,30 1.506,31 1.476,32 1.053,33 1.267,34 1.311,35 0.329,36 1.293,37 140,38 1.024,39 2.49,40 1.024,41 2.49,42 2.043,43 2.033,44 3.513,45 0.616,46 1.2,47 2.724,48 7.419,49 108.522,50 4.064,51 4.173,52 3.588,53 5.237,54 3.59,55 4.621,56 4.781,57 4.007,58 3.987,59 4.957,60 5.154,61 4.177,62 4.136,63 5.031,64 8.782}
{0 CHEMBL479,1 214.198,2 1.414,3 2.24,4 1.15,6 0.919,7 0.771,8 0.512,9 -0.5,10 -0.36,11 7,12 2,13 170.875,14 106.436,15 20,16 3.635,17 3.242,18 3.345,19 3.322,20 3.222,21 3.098,22 3.278,23 3.158,24 0.161,25 0.147,26 0.107,27 1.243,28 1.176,29 1.605,30 1.513,31 1.551,32 1.086,33 1.423,34 1.309,35 0.643,36 1.352,37 82,38 1,39 2.495,40 1,41 2.495,42 2.007,43 2.026,44 3.331,45 0.506,46 1.41,47 5.563,48 30.949,49 113.669,50 4.003,51 4.124,52 3.67,53 4.891,54 3.559,55 4.586,56 4.776,57 4.096,58 3.952,59 4.861,60 5.084,61 4.278,62 4.106,63 4.955,64 7.004}
{0 CHEMBL505,1 133.279,2 0.277,3 0.974,4 0.5,5 -1.327,7 -0.039,8 -0.319,9 -1.5,10 -1,11 4,12 2,13 106.257,14 106.257,15 12,16 4.051,17 2.904,18 3.009,19 2.994,20 2.768,21 2.738,22 2.975,23 2.925,24 0.213,25 0.189,26 0.149,27 0.934,28 0.855,29 1.417,30 1.239,31 1.308,32 0.886,33 1.181,34 1.062,35 0.218,36 1.107,37 55,38 -0.311,39 -0.692,40 -0.311,41 -0.692,42 1.884,43 1.896,44 2.912,45 0.554,46 1.188,47 3.697,48 13.665,49 80.85,50 3.688,51 3.819,52 3.281,53 4.705,54 3.214,55 4.215,56 4.421,57 3.648,58 3.552,59 4.446,60 4.664,61 3.808,62 3.66,63 4.575,64 8.48}
{0 CHEMBL511,1 154.647,2 0.688,3 1.463,4 0.5,5 -0.987,6 0.5,7 0.271,8 -0.025,9 -1.5,10 -0.972,11 4,12 2,13 120.131,14 120.131,15 12,16 4.94,17 3.215,18 3.295,19 3.02,20 2.959,21 2.958,22 3.064,23 3.009,24 0.188,25 0.166,26 0.123,27 1.187,28 1.104,29 1.562,30 1.48,31 1.51,32 0.934,33 1.359,34 1.236,35 0.469,36 1.285,37 77,38 0.382,39 0.691,40 0.382,41 0.691,42 1.943,43 1.945,44 3.054,45 0.537,46 1.271,47 3.087,48 9.526,49 87.738,50 3.842,51 3.98,52 3.32,53 4.864,54 3.279,55 4.374,56 4.598,57 3.648,58 3.586,59 4.527,60 4.743,61 3.804,62 3.691,63 4.707,64 8.24}
{0 CHEMBL536747,1 758.002,2 2.173,3 2.929,4 2.5,5 1.5,6 2.377,7 2.232,8 2,9 1.211,10 1,11 12,12 5,13 189.333,14 189.333,15 30,16 7.59,17 3.759,18 3.796,19 3.678,20 3.622,21 3.629,22 3.636,23 3.555,24 0.101,25 0.094,26 0.07,27 1.75,28 1.696,29 1.906,30 1.865,31 1.882,32 1.495,33 1.754,34 1.682,35 0.912,36 1.711,37 202,38 1.587,39 3.687,40 1.587,41 3.687,42 2.071,43 2.082,44 3.691,45 0.442,46 2.121,47 7.723,48 59.646,49 164.254,50 4.497,51 4.635,52 4.05,53 5.432,54 3.988,55 5.105,56 5.315,57 4.475,58 4.385,59 5.443,60 5.693,61 4.697,62 4.562,63 5.578,64 6}
{0 CHEMBL536977,1 760.423,2 2.173,3 2.929,4 2.5,5 1.5,6 2.376,7 2.203,8 2,9 1.185,10 1,11 12,12 5,13 189.333,14 189.333,15 30,16 7.795,17 3.761,18 3.799,19 3.681,20 3.622,21 3.629,22 3.636,23 3.555,24 0.1,25 0.092,26 0.069,27 1.75,28 1.696,29 1.898,30 1.866,31 1.878,32 1.496,33 1.758,34 1.682,35 0.912,36 1.712,37 230,38 1.546,39 3.502,40 1.546,41 3.502,42 2.071,43 2.084,44 3.691,45 0.442,46 2.145,47 7.723,48 59.646,49 164.254,50 4.497,51 4.635,52 4.05,53 5.432,54 3.988,55 5.105,56 5.315,57 4.475,58 4.385,59 5.443,60 5.694,61 4.697,62 4.559,63 5.572,64 6}
{0 CHEMBL537873,1 758.937,2 2.189,3 2.976,4 2.5,5 1.5,6 2.377,7 2.213,8 2,9 1.196,10 1,11 12,12 5,13 189.333,14 189.333,15 30,16 7.59,17 3.756,18 3.794,19 3.672,20 3.622,21 3.629,22 3.636,23 3.557,24 0.102,25 0.095,26 0.07,27 1.752,28 1.696,29 1.912,30 1.865,31 1.884,32 1.493,33 1.748,34 1.682,35 0.914,36 1.709,37 200,38 1.519,39 3.334,40 1.519,41 3.334,42 2.072,43 2.082,44 3.689,45 0.442,46 2.121,47 7.723,48 59.646,49 164.254,50 4.497,51 4.635,52 4.05,53 5.432,54 3.988,55 5.105,56 5.315,57 4.475,58 4.385,59 5.443,60 5.693,61 4.697,62 4.562,63 5.576,64 6}
{0 CHEMBL54,1 296.135,2 1.5,3 2.159,4 1.115,5 -0.229,6 1.041,7 0.647,8 0.454,9 -0.575,10 -0.484,11 8,12 3,13 116.391,14 116.391,15 18,16 4.923,17 3.237,18 3.273,19 3.295,20 3.041,21 3.058,22 3.206,23 3.026,24 0.162,25 0.138,26 0.119,27 1.159,28 1.117,29 1.513,30 1.398,31 1.429,32 0.923,33 1.181,34 1.164,35 0.361,36 1.157,37 110,38 1,39 2.275,40 1,41 2.275,42 2.004,43 2.007,44 3.435,45 0.572,46 1.465,47 3.888,48 15.114,49 102.592,50 3.967,51 4.078,52 3.552,53 5.044,54 3.509,55 4.533,56 4.7,57 3.962,58 3.898,59 4.889,60 5.098,61 4.128,62 4.027,63 4.949,64 5.689}
{0 CHEMBL541897,1 738.858,2 2.169,3 2.928,4 2.5,5 1.5,6 2.376,7 2.2,8 2,9 1.182,10 1,11 13,12 5,13 189.689,14 189.689,15 30,16 7.571,17 3.752,18 3.791,19 3.662,20 3.622,21 3.628,22 3.636,23 3.554,24 0.102,25 0.094,26 0.07,27 1.754,28 1.697,29 1.918,30 1.865,31 1.886,32 1.496,33 1.76,34 1.682,35 0.922,36 1.713,37 204,38 1.492,39 3.244,40 1.492,41 3.244,42 2.071,43 2.086,44 3.673,45 0.432,46 2.2,47 7.518,48 56.514,49 164.038,50 4.491,51 4.632,52 4.051,53 5.387,54 3.981,55 5.099,56 5.312,57 4.477,58 4.376,59 5.435,60 5.689,61 4.699,62 4.549,63 5.567,64 6}
{0 CHEMBL557585,1 757.813,2 2.173,3 2.929,4 2.5,5 1.5,6 2.376,7 2.2,8 2,9 1.182,10 1,11 12,12 5,13 189.333,14 189.333,15 30,16 7.795,17 3.761,18 3.798,19 3.679,20 3.622,21 3.629,22 3.636,23 3.555,24 0.1,25 0.092,26 0.069,27 1.75,28 1.696,29 1.9,30 1.866,31 1.879,32 1.496,33 1.758,34 1.682,35 0.913,36 1.712,37 198,38 1.543,39 3.467,40 1.543,41 3.467,42 2.071,43 2.084,44 3.691,45 0.442,46 2.107,47 7.723,48 59.646,49 164.254,50 4.497,51 4.635,52 4.05,53 5.432,54 3.988,55 5.105,56 5.315,57 4.475,58 4.385,59 5.443,60 5.694,61 4.697,62 4.559,63 5.572,64 6}
{0 CHEMBL558789,1 715.001,2 2.16,3 2.917,4 2.371,5 1.364,6 2.28,7 2,8 1.967,9 1,10 0.965,11 10,12 4,13 178.696,14 178.696,15 28,16 7.518,17 3.631,18 3.694,19 3.5,20 3.503,21 3.494,22 3.618,23 3.529,24 0.104,25 0.102,26 0.071,27 1.638,28 1.579,29 1.875,30 1.806,31 1.834,32 1.47,33 1.672,34 1.652,35 0.853,36 1.658,37 190,38 1.51,39 3.385,40 1.51,41 3.385,42 2.1,43 2.111,44 3.691,45 0.444,46 1.966,47 7.347,48 53.984,49 166.416,50 4.53,51 4.669,52 4.063,53 5.427,54 3.999,55 5.147,56 5.361,57 4.491,58 4.397,59 5.465,60 5.714,61 4.723,62 4.584,63 5.613,64 6}
{0 CHEMBL564,1 111.517,2 0.784,3 1.259,4 0.591,5 -1,6 0.332,7 0.208,8 -0.1,9 -1.257,10 -0.974,11 8,12 1,13 140.183,14 107.964,15 14,16 2.929,17 3.023,18 3.091,19 3.198,20 3.009,21 2.919,22 3.009,23 2.978,24 0.204,25 0.185,26 0.136,27 1.018,28 0.974,29 1.417,30 1.239,31 1.308,32 0.934,33 1.131,34 1.046,35 0.276,36 1.105,37 62,38 0.065,39 0.162,40 0.065,41 0.162,42 1.89,43 1.906,44 2.969,45 0.51,46 1.688,47 4.076,48 16.61,49 88.952,50 3.76,51 3.886,52 3.39,53 4.72,54 3.303,55 4.301,56 4.501,57 3.788,58 3.67,59 4.524,60 4.735,61 3.957,62 3.796,63 4.628,64 5.9}
{0 CHEMBL58239,1 232.039,2 1.5,3 2.5,4 1.899,5 0.841,6 1.768,7 1.09,8 0.835,9 -0.114,10 -0.088,11 4,12 3,13 123.872,14 123.872,15 17,16 7.189,17 3.55,18 3.624,19 3.444,20 3.391,21 3.382,22 3.393,23 3.162,24 0.137,25 0.122,26 0.096,27 1.45,28 1.382,29 1.666,30 1.704,31 1.691,32 1.174,33 1.363,34 1.414,35 0.506,36 1.407,37 141,38 1,39 2.275,40 1,41 2.275,42 1.931,43 1.945,44 3.448,45 0.599,46 1.003,47 3.458,48 11.955,49 114.898,50 4.08,51 4.215,52 3.622,53 5.148,54 3.585,55 4.605,56 4.793,57 4.002,58 3.919,59 4.879,60 5.13,61 4.105,62 3.973,63 4.878,64 6.036}
{0 CHEMBL58973,1 220.746,2 1.5,3 2.5,4 1.793,5 0.74,6 1.368,7 0.993,8 0.763,9 -0.211,10 -0.17,11 4,12 3,13 130.527,14 130.527,15 17,16 6.843,17 3.533,18 3.609,19 3.429,20 3.381,21 3.369,22 3.379,23 3.194,24 0.142,25 0.126,26 0.099,27 1.448,28 1.384,29 1.682,30 1.7,31 1.684,32 1.229,33 1.527,34 1.452,35 0.547,36 1.486,37 130,38 1,39 2.275,40 1,41 2.275,42 1.949,43 1.972,44 3.351,45 0.55,46 1.13,47 4.864,48 23.66,49 116.551,50 4.097,51 4.236,52 3.657,53 5.081,54 3.597,55 4.648,56 4.855,57 4.044,58 3.943,59 4.914,60 5.167,61 4.178,62 4.018,63 4.987,64 8.222}
{0 CHEMBL59512,1 200.207,2 1.5,3 2.415,4 1.527,5 0.442,6 1.073,7 0.862,8 0.53,9 -0.419,10 -0.285,11 4,12 3,13 119.596,14 119.596,15 17,16 6.046,17 3.47,18 3.542,19 3.404,20 3.335,21 3.319,22 3.257,23 3.017,24 0.152,25 0.135,26 0.106,27 1.407,28 1.333,29 1.627,30 1.687,31 1.671,32 1.059,33 1.3,34 1.271,35 0.47,36 1.29,37 114,38 1,39 2.136,40 1,41 2.136,42 1.923,43 1.945,44 2.947,45 0.579,46 1.003,47 3.872,48 14.993,49 106.655,50 3.996,51 4.133,52 3.569,53 5.008,54 3.515,55 4.53,56 4.722,57 3.951,58 3.854,59 4.803,60 5.062,61 4.054,62 3.901,63 4.8,64 6.595}
{0 CHEMBL596,1 279.484,2 1.5,3 2,4 1.413,5 0.046,6 0.844,7 0.616,8 0.254,9 -0.881,10 -0.719,11 10,12 3,13 130.69,14 130.69,15 18,16 4.778,17 3.374,18 3.45,19 3.203,20 3.229,21 3.213,22 3.206,23 3.169,24 0.159,25 0.135,26 0.11,27 1.39,28 1.32,29 1.664,30 1.58,31 1.613,32 1.055,33 1.311,34 1.311,35 0.546,36 1.318,37 99,38 1,39 2.136,40 1,41 2.136,42 2.002,43 2.017,44 3.104,45 0.486,46 1.755,47 3.839,48 14.736,49 103.482,50 4.019,51 4.155,52 3.58,53 4.966,54 3.516,55 4.594,56 4.799,57 3.965,58 3.867,59 4.908,60 5.162,61 4.122,62 3.993,63 4.96,64 4.7}
{0 CHEMBL597,1 142.323,2 0.898,3 1.732,4 0.713,5 -0.669,6 0.5,7 0.339,9 -1.498,10 -1,11 8,12 3,13 101.979,14 101.979,15 17,16 3.366,17 3.051,18 3.143,19 2.839,20 2.885,21 2.861,22 2.972,23 2.925,24 0.187,25 0.167,26 0.125,27 1.189,28 1.113,29 1.501,30 1.412,31 1.445,32 0.886,33 1.157,34 1.123,35 0.218,36 1.129,37 65,38 0.618,39 1.372,40 0.618,41 1.372,42 1.924,43 1.938,44 3.176,45 0.598,46 1.088,47 3.352,48 11.233,49 84.115,50 3.78,51 3.908,52 3.322,53 4.855,54 3.292,55 4.286,56 4.473,57 3.686,58 3.633,59 4.505,60 4.729,61 3.779,62 3.683,63 4.504,64 4.9}
{0 CHEMBL60175,1 211.234,2 1.5,3 2.49,4 1.734,5 0.665,6 1.237,7 0.993,8 0.627,9 -0.3,10 -0.187,11 4,12 3,13 122.131,14 122.131,15 17,16 6.585,17 3.513,18 3.587,19 3.429,20 3.368,21 3.355,22 3.348,23 3.095,24 0.147,25 0.13,26 0.103,27 1.447,28 1.383,29 1.682,30 1.697,31 1.682,32 1.135,33 1.379,34 1.355,35 0.494,36 1.373,37 125,38 1,39 2.186,40 1,41 2.186,42 1.938,43 1.963,44 2.95,45 0.565,46 1.105,47 4.328,48 18.734,49 111.256,50 4.048,51 4.186,52 3.617,53 5.043,54 3.559,55 4.589,56 4.785,57 4.001,58 3.898,59 4.869,60 5.133,61 4.107,62 3.947,63 4.866,64 7.409}
{0 CHEMBL61348,1 209.952,2 1.5,3 2.5,4 1.83,5 0.692,6 1.09,7 0.981,8 0.618,9 -0.343,10 -0.243,11 4,12 3,13 119.819,14 119.819,15 17,16 6.108,17 3.471,18 3.542,19 3.418,20 3.336,21 3.322,22 3.282,23 3.038,24 0.147,25 0.13,26 0.103,27 1.405,28 1.332,29 1.607,30 1.687,31 1.67,32 1.06,33 1.294,34 1.277,35 0.459,36 1.29,37 116,38 1,39 2.136,40 1,41 2.136,42 1.916,43 1.929,44 3.448,45 0.619,46 0.817,47 3.505,48 12.286,49 108.736,50 4.003,51 4.14,52 3.572,53 5.079,54 3.528,55 4.513,56 4.697,57 3.952,58 3.866,59 4.791,60 5.039,61 4.058,62 3.923,63 4.803,64 6.697}
{0 CHEMBL629,1 74.586,2 0.908,3 1.711,4 0.616,5 -1,6 0.549,7 0.336,8 -0.013,9 -1.167,10 -0.9,11 8,12 1,13 127.716,14 127.716,15 15,16 3.086,17 3.336,18 3.402,19 3.179,20 3.214,21 3.201,22 3.067,23 3.009,24 0.197,25 0.181,26 0.139,27 1.372,28 1.304,29 1.635,30 1.532,31 1.571,32 0.934,33 1.304,34 1.201,35 0.462,36 1.24,37 67,38 0.465,39 1.124,40 0.465,41 1.124,42 1.99,43 2.01,44 2.974,45 0.491,46 1.75,47 4.772,48 22.772,49 92.331,50 3.832,51 3.964,52 3.454,53 4.773,54 3.379,55 4.381,56 4.585,57 3.854,58 3.749,59 4.648,60 4.861,61 4.084,62 3.947,63 4.789,64 10.699}
{0 CHEMBL708,1 237.832,2 1.947,3 2.504,4 1.956,5 0.758,6 1.591,7 1.042,8 0.705,9 -0.275,10 -0.209,11 6,12 3,13 126.487,14 95.435,15 24,16 3.665,17 3.318,18 3.365,19 3.433,20 3.215,21 3.181,22 3.228,23 3.206,24 0.143,25 0.14,26 0.093,27 1.383,28 1.323,29 1.563,30 1.588,31 1.604,32 1.153,33 1.281,34 1.329,35 0.451,36 1.344,37 105,38 1.104,39 2.786,40 1.104,41 2.786,42 1.978,43 1.992,44 3.408,45 0.607,46 1.199,47 4.259,48 18.142,49 116.981,50 4.013,51 4.124,52 3.634,53 5.028,54 3.589,55 4.585,56 4.755,57 4.078,58 4.004,59 4.847,60 5.051,61 4.207,62 4.091,63 4.896,64 6.824}
{0 CHEMBL715,1 95.786,2 1.032,3 2,4 0.746,5 -0.492,6 0.545,7 0.488,8 0.048,9 -1,10 -0.9,11 4,12 2,13 117.618,14 86.341,15 20,16 2.691,17 3.123,18 3.22,19 2.96,20 2.941,21 2.91,22 3.206,23 3.074,24 0.182,25 0.168,26 0.12,27 1.172,28 1.078,29 1.513,30 1.428,31 1.46,32 1.007,33 1.206,34 1.241,35 0.299,36 1.249,37 70,38 0.711,39 2.032,40 0.711,41 2.032,42 1.964,43 1.971,44 3.19,45 0.594,46 1.217,47 3.215,48 10.336,49 93.091,50 3.845,51 3.975,52 3.435,53 4.81,54 3.373,55 4.408,56 4.608,57 3.851,58 3.769,59 4.65,60 4.856,61 4.021,62 3.907,63 4.74,64 7.886}
{0 CHEMBL716,1 184.749,2 1.708,3 2.38,4 1.41,5 0.279,6 1.275,7 1.141,8 0.81,9 -0.148,10 -0.11,11 8,12 2,13 139.115,14 106.895,15 21,16 4.423,17 3.355,18 3.428,19 3.304,20 3.146,21 3.153,22 3.224,23 3.206,24 0.15,25 0.137,26 0.099,27 1.321,28 1.248,29 1.616,30 1.571,31 1.587,32 1.122,33 1.289,34 1.331,35 0.42,36 1.324,37 150,38 1.068,39 2.276,40 1.068,41 2.276,42 1.938,43 1.962,44 2.99,45 0.536,46 1.668,47 3.181,48 10.119,49 111.573,50 4.048,51 4.163,52 3.61,53 5.047,54 3.558,55 4.612,56 4.791,57 4.009,58 3.925,59 4.884,60 5.1,61 4.222,62 4.094,63 4.885,64 7.398}
{0 CHEMBL72,1 69.393,2 0.805,3 1.469,4 0.616,5 -1.09,6 0.547,7 0.295,8 -0.024,9 -1.303,10 -0.972,11 8,12 1,13 107.906,14 107.906,15 15,16 2.795,17 3.3,18 3.391,19 3.128,20 3.059,21 3.062,22 3.069,23 2.918,24 0.203,25 0.183,26 0.139,27 1.28,28 1.178,29 1.623,30 1.532,31 1.571,32 0.882,33 1.16,34 1.046,35 0.301,36 1.088,37 70,38 0.347,39 0.666,40 0.347,41 0.666,42 1.99,43 2.01,44 2.867,45 0.516,46 1.542,47 3.852,48 14.838,49 85.311,50 3.799,51 3.939,52 3.38,53 4.732,54 3.315,55 4.353,56 4.558,57 3.773,58 3.675,59 4.651,60 4.893,61 3.98,62 3.86,63 4.723,64 9.097}
{0 CHEMBL72292,1 200.407,2 1.96,3 2.746,4 1.6,5 0.372,6 1.268,7 1,8 0.68,9 -0.302,10 -0.254,11 7,12 2,13 116.055,14 108.305,15 21,16 4.295,17 3.306,18 3.389,19 3.218,20 3.098,21 3.117,22 3.206,23 3.162,24 0.151,25 0.142,26 0.094,27 1.247,28 1.17,29 1.513,30 1.509,31 1.523,32 1.043,33 1.231,34 1.266,35 0.358,36 1.276,37 113,38 1.335,39 3.075,40 1.335,41 3.075,42 2.003,43 2.004,44 3.521,45 0.623,46 1.289,47 4.978,48 24.777,49 106.256,50 4.038,51 4.132,52 3.545,53 5.165,54 3.553,55 4.636,56 4.782,57 3.914,58 3.942,59 4.887,60 5.056,61 4.115,62 4.1,63 4.891,64 7.328}
{0 CHEMBL831,1 136.48,2 1.212,3 2,4 0.865,5 -0.311,6 0.72,7 0.615,8 0.116,9 -1,10 -0.839,11 7,12 2,13 105.411,14 105.411,15 21,16 2.909,17 3.111,18 3.206,19 3.149,20 2.941,21 2.91,22 3.137,23 3.009,24 0.174,25 0.159,26 0.116,27 1.153,28 1.064,29 1.513,30 1.376,31 1.429,32 0.928,33 1.138,34 1.126,35 0.194,36 1.119,37 75,38 0.854,39 2.271,40 0.854,41 2.271,42 1.973,43 1.973,44 3.362,45 0.569,46 1.376,47 3.958,48 15.662,49 92.599,50 3.832,51 3.944,52 3.401,53 4.865,54 3.378,55 4.387,56 4.565,57 3.8,58 3.765,59 4.67,60 4.861,61 3.995,62 3.932,63 4.707,64 6}
{0 CHEMBL85,1 337.745,2 1.589,3 2.535,4 2,5 0.959,6 1.977,7 1.412,8 1.099,9 0.113,10 0.098,11 3,12 3,13 93.146,14 93.146,15 25,16 3.814,17 3.383,18 3.441,19 3.317,20 3.194,21 3.208,22 3.297,23 3.232,24 0.135,25 0.133,26 0.092,27 1.35,28 1.283,29 1.627,30 1.585,31 1.589,32 1.153,33 1.458,34 1.377,35 0.748,36 1.421,37 128,38 1.241,39 3.085,40 1.241,41 3.085,42 2.041,43 2.044,44 3.523,45 0.56,46 1.219,47 3.318,48 11.006,49 114.547,50 4.151,51 4.273,52 3.674,53 5.17,54 3.652,55 4.76,56 4.95,57 4.114,58 4.068,59 5.064,60 5.296,61 4.278,62 4.203,63 5.131,64 7.097}
{0 CHEMBL86715,1 145.18,2 1,3 1.618,4 0.5,5 -0.899,6 0.264,7 0.092,9 -1,10 -1,11 5,12 3,13 77.16,14 77.16,15 17,16 3.491,17 3.118,18 3.206,19 2.92,20 2.947,21 2.928,22 3.199,23 2.979,24 0.201,25 0.168,26 0.15,27 1.33,28 1.265,29 1.591,30 1.541,31 1.56,32 1.051,33 1.414,34 1.278,35 0.738,36 1.33,37 59,38 0.618,39 1.372,40 0.618,41 1.372,42 1.934,43 1.961,44 2.643,45 0.436,46 2.228,47 3.961,48 15.692,49 88.603,50 3.959,51 4.1,52 3.501,53 4.772,54 3.419,55 4.593,56 4.801,57 3.952,58 3.83,59 4.967,60 5.235,61 4.126,62 3.952,63 5.021,64 5.17}
{0 CHEMBL90,12 1,13 25.063,14 25.063,15 5,16 1.417,17 2.172,18 2.332,19 1.878,20 1.746,21 1.763,22 2.09,23 1.555,24 0.49,25 0.435,26 0.303,27 0.045,29 0.688,30 0.489,31 0.571,33 0.005,37 12,42 1.693,43 1.667,44 0.636,45 0.751,46 0.353,47 -0.714,48 0.509,49 31.663,50 2.93,51 3.108,52 2.315,53 4.036,54 2.3,55 3.383,56 3.618,57 2.618,58 2.542,59 3.474,60 3.786,61 2.48,62 2.309,63 3.208,64 5.35}
{0 CHEMBL900,1 141.291,2 0.685,3 1.045,4 0.5,5 -1.073,6 0.319,8 -0.1,9 -1.5,10 -1,11 9,12 2,13 127.159,14 127.159,15 12,16 4.182,17 3.17,18 3.257,19 2.962,20 3.018,21 2.994,22 3.117,23 3.009,24 0.207,25 0.186,26 0.144,27 1.207,28 1.126,29 1.552,30 1.418,31 1.469,32 0.934,33 1.336,34 1.239,35 0.469,36 1.284,37 62,38 -0.169,39 -0.373,40 -0.169,41 -0.373,42 1.919,43 1.94,44 2.864,45 0.479,46 1.73,47 3.871,48 14.985,49 84.968,50 3.802,51 3.933,52 3.351,53 4.782,54 3.287,55 4.341,56 4.548,57 3.696,58 3.609,59 4.525,60 4.728,61 3.849,62 3.723,63 4.704,64 6.79}
{0 CHEMBL908,1 119.362,2 0.825,3 1.496,4 0.645,5 -0.931,6 0.351,7 0.343,8 -0.1,9 -1.356,10 -0.9,11 7,12 1,13 145.621,14 113.402,15 14,16 3.179,17 3.025,18 3.08,19 3.276,20 3.033,21 2.939,22 3.009,23 2.976,24 0.199,25 0.184,26 0.136,27 1.039,28 0.986,29 1.417,30 1.239,31 1.308,32 0.934,33 1.114,34 1.026,35 0.244,36 1.083,37 67,38 0.195,39 0.486,40 0.195,41 0.486,42 1.879,43 1.893,44 3.206,45 0.566,46 1.261,47 5.124,48 26.255,49 95.482,50 3.734,51 3.842,52 3.442,53 4.742,54 3.349,55 4.256,56 4.431,57 3.853,58 3.729,59 4.469,60 4.644,61 4.031,62 3.859,63 4.556,64 8.971}
{0 CHEMBL946,1 123.699,2 1,3 2,4 0.872,5 -0.301,6 0.616,7 0.55,8 0.111,9 -1.155,10 -0.851,11 4,12 2,13 107.335,14 107.335,15 21,16 2.518,17 3.293,18 3.363,19 3.163,20 3.142,21 3.141,22 3.206,23 3.027,24 0.185,25 0.17,26 0.13,27 1.285,28 1.216,29 1.579,30 1.493,31 1.526,32 0.993,33 1.265,34 1.17,35 0.433,36 1.208,37 70,38 0.733,39 1.71,40 0.733,41 1.71,42 1.985,43 2,44 2.982,45 0.531,46 1.415,47 4.085,48 16.686,49 92.352,50 3.861,51 3.989,52 3.481,53 4.793,54 3.421,55 4.438,56 4.634,57 3.91,58 3.822,59 4.729,60 4.943,61 4.148,62 4.029,63 4.847,64 8.409}
{0 CHEMBL998,1 172.292,2 1.645,3 2.104,4 1.627,5 0.451,6 1.208,7 0.912,8 0.546,9 -0.442,10 -0.327,11 3,12 2,13 113.144,14 113.144,15 21,16 3.704,17 3.337,18 3.404,19 3.347,20 3.213,21 3.195,22 3.301,23 3.206,24 0.154,25 0.142,26 0.108,27 1.347,28 1.287,29 1.594,30 1.515,31 1.549,32 1.153,33 1.34,34 1.376,35 0.55,36 1.386,37 124,38 1,39 2.275,40 1,41 2.275,42 1.978,43 1.993,44 3.397,45 0.585,46 1.127,47 5.001,48 25.008,49 107.8,50 4.002,51 4.111,52 3.597,53 5.025,54 3.558,55 4.577,56 4.748,57 4.017,58 3.948,59 4.856,60 5.054,61 4.241,62 4.152,63 4.937,64 6.456}