@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2802

@attribute molecule_id {CHEMBL122836,CHEMBL123775,CHEMBL144227,CHEMBL144309,CHEMBL144788,CHEMBL144789,CHEMBL144814,CHEMBL145835,CHEMBL145851,CHEMBL145877,CHEMBL145907,CHEMBL145989,CHEMBL146014,CHEMBL146052,CHEMBL146088,CHEMBL146279,CHEMBL146288,CHEMBL146295,CHEMBL146306,CHEMBL146309,CHEMBL146375,CHEMBL146402,CHEMBL146416,CHEMBL146480,CHEMBL146576,CHEMBL146578,CHEMBL146642,CHEMBL146879,CHEMBL147094,CHEMBL147264,CHEMBL147265,CHEMBL147266,CHEMBL147318,CHEMBL147377,CHEMBL147612,CHEMBL147641,CHEMBL147650,CHEMBL147664,CHEMBL147706,CHEMBL147757,CHEMBL147773,CHEMBL147873,CHEMBL147931,CHEMBL147978,CHEMBL147993,CHEMBL148197,CHEMBL148253,CHEMBL148322,CHEMBL148425,CHEMBL148462,CHEMBL148508,CHEMBL149065,CHEMBL149292,CHEMBL1744401,CHEMBL2114248,CHEMBL2114250,CHEMBL2114252,CHEMBL2114254,CHEMBL2114255,CHEMBL2114256,CHEMBL2115236,CHEMBL2115238,CHEMBL2115240,CHEMBL2115242,CHEMBL2115243,CHEMBL2115244,CHEMBL265097,CHEMBL303388,CHEMBL304281,CHEMBL304622,CHEMBL305658,CHEMBL305700,CHEMBL305802,CHEMBL305953,CHEMBL305964,CHEMBL306093,CHEMBL306350,CHEMBL306388,CHEMBL306500,CHEMBL306581,CHEMBL306717,CHEMBL306726,CHEMBL306736,CHEMBL306789,CHEMBL306820,CHEMBL306841,CHEMBL307394,CHEMBL307579,CHEMBL307673,CHEMBL307809,CHEMBL308406,CHEMBL308526,CHEMBL308562,CHEMBL308565,CHEMBL308567,CHEMBL308709,CHEMBL308852,CHEMBL309010,CHEMBL309020,CHEMBL309171,CHEMBL310489,CHEMBL310932,CHEMBL313307,CHEMBL313689,CHEMBL313776,CHEMBL313802,CHEMBL315319,CHEMBL315495,CHEMBL316394,CHEMBL327462,CHEMBL327858,CHEMBL329150,CHEMBL329391,CHEMBL332120,CHEMBL342114,CHEMBL342807,CHEMBL342981,CHEMBL343645,CHEMBL344307,CHEMBL344503,CHEMBL344780,CHEMBL345321,CHEMBL346654,CHEMBL355908,CHEMBL356122,CHEMBL356342,CHEMBL356352,CHEMBL356493,CHEMBL356528,CHEMBL356551,CHEMBL356566,CHEMBL356725,CHEMBL356807,CHEMBL356960,CHEMBL357030,CHEMBL357605,CHEMBL357610,CHEMBL357835,CHEMBL357857,CHEMBL357925,CHEMBL358051,CHEMBL358090,CHEMBL358467,CHEMBL358510,CHEMBL358543,CHEMBL358556,CHEMBL358577,CHEMBL358591,CHEMBL358593,CHEMBL358966,CHEMBL359034,CHEMBL359423,CHEMBL359445,CHEMBL418895,CHEMBL419445,CHEMBL419450,CHEMBL420193,CHEMBL420749,CHEMBL421307,CHEMBL421946,CHEMBL421951,CHEMBL422124,CHEMBL422234,CHEMBL422950,CHEMBL423310,CHEMBL423571,CHEMBL423855,CHEMBL431196,CHEMBL431221,CHEMBL440170,CHEMBL450327,CHEMBL70254,CHEMBL70476,CHEMBL70591,CHEMBL72058,CHEMBL72063,CHEMBL72064,CHEMBL72079,CHEMBL72089,CHEMBL72152,CHEMBL72221,CHEMBL72264,CHEMBL72267,CHEMBL72471,CHEMBL72485,CHEMBL72583,CHEMBL72612,CHEMBL72619,CHEMBL72623,CHEMBL72671,CHEMBL72729,CHEMBL72730,CHEMBL72810,CHEMBL72845,CHEMBL72909,CHEMBL72948,CHEMBL72952,CHEMBL73183,CHEMBL73260,CHEMBL73306,CHEMBL73357,CHEMBL73379,CHEMBL73427,CHEMBL73498,CHEMBL73512,CHEMBL73573,CHEMBL73615,CHEMBL73650,CHEMBL73776,CHEMBL73778,CHEMBL73798,CHEMBL73951,CHEMBL74054,CHEMBL74172,CHEMBL74951,CHEMBL75039,CHEMBL75151,CHEMBL75292,CHEMBL75338,CHEMBL75381,CHEMBL75386,CHEMBL75765,CHEMBL75940,CHEMBL76177,CHEMBL88112,CHEMBL88300,CHEMBL88400,CHEMBL88530,CHEMBL88655,CHEMBL88872,CHEMBL88878,CHEMBL88892,CHEMBL88905,CHEMBL88983,CHEMBL89314,CHEMBL90377,CHEMBL90908,CHEMBL91039,CHEMBL91661,CHEMBL92254}
@attribute CATS2D_01_DD numeric
@attribute nRNHO numeric
@attribute CATS2D_05_NL numeric
@attribute CATS2D_06_NL numeric
@attribute nRCOOH numeric
@attribute CATS2D_04_NL numeric
@attribute CATS2D_02_AN numeric
@attribute CATS2D_01_AN numeric
@attribute CATS2D_01_DN numeric
@attribute CATS2D_02_NL numeric
@attribute P_VSA_LogP_3 numeric
@attribute O.057 numeric
@attribute O.056 numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_AN numeric
@attribute CATS2D_07_NL numeric
@attribute CATS2D_08_DA numeric
@attribute SpMAD_AEA.dm. numeric
@attribute MATS5s numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_07_DA numeric
@attribute Eig02_AEA.dm. numeric
@attribute MATS2s numeric
@attribute CATS2D_03_DA numeric
@attribute P_VSA_LogP_4 numeric
@attribute CATS2D_07_DL numeric
@attribute CATS2D_07_AA numeric
@attribute MATS7s numeric
@attribute CATS2D_06_DA numeric
@attribute Eig03_AEA.ed. numeric
@attribute SpMAD_AEA.bo. numeric
@attribute SsOH numeric
@attribute Eig02_AEA.bo. numeric
@attribute Eig02_EA.ed. numeric
@attribute SM11_AEA.dm. numeric
@attribute SpMax8_Bh.m. numeric
@attribute CATS2D_09_DA numeric
@attribute MATS7v numeric
@attribute CATS2D_06_DL numeric
@attribute N. numeric
@attribute GATS2e numeric
@attribute Eig02_EA.bo. numeric
@attribute SM12_AEA.ri. numeric
@attribute GATS2s numeric
@attribute Eig03_AEA.dm. numeric
@attribute SaaN numeric
@attribute SsSH numeric
@attribute Eig02_AEA.ed. numeric
@attribute Eig02_EA.dm. numeric
@attribute SaaS numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig02_AEA.ri. numeric
@attribute Eig03_EA.ed. numeric
@attribute SM12_AEA.dm. numeric
@attribute MATS7e numeric
@attribute CATS2D_09_AN numeric
@attribute CATS2D_08_AN numeric
@attribute Eig09_AEA.ed. numeric
@attribute Hy numeric
@attribute Eta_F_A numeric
@attribute ATS7s numeric
@attribute pXC50 numeric

@data
{1 1,2 1,11 86.518,13 1,14 1,18 1.7,19 0.079,20 2,22 4.727,23 0.162,24 2,25 74.163,26 4,27 2,28 -0.233,29 2,30 7.248,31 1.607,32 8.582,33 4.809,34 15.234,35 15.234,36 2.769,37 1,38 -0.066,39 3,40 6.7,41 0.646,42 3.957,43 3.957,44 0.705,45 3.958,48 8.344,49 3.02,51 3.182,52 4.51,53 11.167,54 11.167,55 -0.239,58 4.269,59 0.522,60 1.447,61 6.885,62 4.959}
{0 CHEMBL123775,1 1,2 1,11 86.518,13 1,14 1,18 1.741,19 0.14,20 2,22 3.94,23 0.051,24 2,25 74.163,26 4,27 2,28 -0.199,29 2,30 6.213,31 1.527,32 8.774,33 4.443,34 10.68,35 10.68,36 2.822,37 1,38 -0.084,39 3,40 7,41 0.692,42 4.121,43 4.121,44 0.664,45 3.778,48 6.773,49 2.105,51 2.88,52 4.029,53 8.692,54 8.692,55 -0.184,58 3.797,59 0.449,60 1.359,61 6.673,62 5.301}
{0 CHEMBL144227,3 4,4 4,5 1,6 2,7 1,8 2,9 2,10 3,11 81.617,12 2,15 2,16 3,18 1.621,19 -0.019,20 3,22 3.778,23 0.268,24 1,25 181.789,26 4,27 2,28 -0.159,29 3,30 5.929,31 1.542,32 18.37,33 4.255,34 8.763,35 8.763,36 2.732,37 3,38 -0.069,39 4,40 4.5,41 0.44,42 3.951,43 3.951,44 0.435,45 3.75,48 6.206,49 2.375,51 2.756,52 3.789,53 8.225,54 8.225,55 -0.098,56 2,57 3,58 3.725,59 0.388,60 1.272,61 6.159,62 5.699}
{0 CHEMBL144309,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 2,17 1,18 1.614,19 -0.059,20 2,21 2,22 3.858,23 0.216,24 1,25 138.196,26 2,27 4,28 -0.049,30 5.928,31 1.522,32 9.24,33 4.265,34 10.046,35 10.046,36 2.725,37 3,38 -0.077,39 4,40 6.7,41 0.474,42 3.953,43 3.953,44 0.479,45 3.778,48 6.528,49 2.377,51 2.851,52 3.959,53 8.22,54 8.22,55 -0.076,56 2,57 1,58 3.772,59 0.399,60 1.261,61 6.471,62 5.481}
{0 CHEMBL144788,1 1,2 1,11 124.423,13 1,14 1,17 1,18 1.688,19 -0.101,20 4,22 3.937,23 0.208,24 2,25 74.163,26 7,27 2,28 -0.107,29 2,30 5.929,31 1.509,32 8.886,33 4.257,34 8.899,35 8.899,36 2.766,37 4,38 -0.068,39 5,40 8.9,41 0.525,42 3.952,43 3.952,44 0.493,45 3.778,48 6.243,49 2.612,51 2.731,52 3.787,53 8.225,54 8.225,55 -0.076,58 3.764,59 0.433,60 1.315,61 6.19,62 4.921}
{0 CHEMBL144789,1 1,2 1,11 124.423,13 1,14 1,18 1.684,19 -0.129,20 4,22 3.936,23 0.207,24 2,25 74.163,26 8,27 8,28 0.086,29 2,30 5.929,31 1.507,32 8.88,33 4.256,34 8.799,35 8.799,36 2.765,37 2,38 -0.035,39 5,40 8.9,41 0.525,42 3.952,43 3.952,44 0.493,45 3.778,48 6.229,49 2.612,51 2.723,52 3.776,53 8.22,54 8.22,55 0.133,58 3.777,59 0.433,60 1.302,61 6.507,62 5}
{0 CHEMBL144814,3 4,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 1,18 1.624,19 -0.078,20 3,22 3.778,23 0.288,24 1,25 138.196,26 5,27 8,28 -0.007,30 6.192,31 1.541,32 9.47,33 4.255,34 10.157,35 10.157,36 2.885,37 1,38 -0.196,39 4,40 5.2,41 0.454,42 3.951,43 3.951,44 0.408,45 3.765,48 6.446,49 2.375,51 2.926,52 4.07,53 8.658,54 8.658,55 0.09,56 4,57 1,58 4.169,59 0.312,60 1.236,61 6.532,62 5.585}
{0 CHEMBL145835,1 1,2 1,11 118.616,13 1,14 1,18 1.66,19 -0.125,20 4,22 3.911,23 0.193,24 2,25 29.85,26 8,27 4,28 -0.016,30 5.928,31 1.473,32 8.896,33 4.253,34 8.227,35 8.227,36 2.733,37 2,38 -0.033,39 5,40 9.3,41 0.542,42 3.95,43 3.95,44 0.443,45 3.778,48 5.929,49 2.612,51 2.699,52 3.749,53 8.214,54 8.214,55 0.078,58 3.451,59 0.414,60 1.113,61 6.016,62 4.959}
{0 CHEMBL145851,1 1,2 1,11 114.947,13 1,14 1,18 1.694,19 -0.084,20 4,22 3.937,23 0.205,24 2,25 74.163,26 7,27 8,28 0.054,29 2,30 6.199,31 1.512,32 8.903,33 4.359,34 9.493,35 9.493,36 2.961,37 2,38 -0.04,39 5,40 8.9,41 0.55,42 4.059,43 4.059,44 0.503,45 3.815,48 6.366,49 2.612,51 2.754,52 3.876,53 8.703,54 8.703,55 0.075,58 3.791,59 0.441,60 1.306,61 6.537,62 5.046}
{0 CHEMBL145877,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 2,17 1,18 1.609,19 -0.103,20 2,21 2,22 3.858,23 0.261,24 1,25 138.196,26 2,27 4,28 -0.042,30 5.928,31 1.521,32 9.295,33 4.265,34 10.065,35 10.065,36 2.802,37 3,38 -0.042,39 4,40 6.3,41 0.406,42 3.953,43 3.953,44 0.434,45 3.778,48 6.532,49 2.377,51 2.863,52 3.967,53 8.22,54 8.22,55 -0.098,56 2,57 1,58 3.769,59 0.364,60 1.234,61 6.489,62 5.509}
{0 CHEMBL145907,1 1,2 1,11 124.423,13 1,14 1,18 1.674,19 -0.091,20 4,22 3.936,23 0.152,24 2,25 74.163,26 8,27 2,28 -0.097,29 2,30 5.929,31 1.5,32 8.845,33 4.255,34 8.779,35 8.779,36 2.687,37 1,38 -0.047,39 5,40 7,41 0.57,42 3.951,43 3.951,44 0.542,45 3.778,48 6.226,49 2.105,51 2.716,52 3.766,53 8.217,54 8.217,55 -0.044,58 3.434,59 0.414,60 1.216,61 6.137,62 4.456}
{0 CHEMBL145989,1 1,2 1,11 86.518,13 1,14 1,18 1.72,19 0.003,20 2,22 3.925,23 0.221,24 2,25 74.163,26 4,27 2,28 -0.181,29 2,30 5.924,31 1.491,32 8.587,33 4.253,34 8.234,35 8.234,36 2.404,37 1,38 -0.035,39 3,40 8.3,41 0.559,42 3.951,43 3.951,44 0.501,45 3.778,48 5.936,49 2.105,51 2.708,52 3.753,53 7.996,54 7.996,55 -0.116,58 2.828,59 0.565,60 1.05,61 5.7,62 4.119}
{0 CHEMBL146014,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,18 1.625,19 -0.061,22 3.779,23 0.271,24 1,25 113.051,26 4,27 8,28 0.066,30 5.928,31 1.535,32 9.29,33 4.256,34 8.625,35 8.625,36 2.732,37 2,38 -0.038,39 4,40 7,41 0.453,42 3.952,43 3.952,44 0.431,45 3.777,48 6.187,49 2.612,51 2.72,52 3.771,53 8.215,54 8.215,55 0.131,56 4,57 2,58 3.739,59 -0.146,60 1.296,61 6.468,62 5.276}
{0 CHEMBL146052,1 1,2 1,11 114.947,13 1,14 1,18 1.695,19 -0.015,20 6,22 3.938,23 0.177,24 2,25 74.163,26 7,27 2,28 -0.13,29 2,30 5.929,31 1.502,32 8.909,33 4.256,34 9.17,35 9.17,36 2.831,37 1,38 -0.095,39 4,40 7,41 0.579,42 3.952,43 3.952,44 0.535,45 3.778,48 6.341,49 2.105,51 2.719,52 3.784,53 8.221,54 8.221,55 -0.093,58 3.791,59 0.424,60 1.188,61 6.24,62 4.886}
{0 CHEMBL146088,1 1,2 1,11 118.616,13 1,14 1,17 1,18 1.637,19 -0.053,20 6,22 3.778,23 0.133,24 2,25 54.995,26 6,27 2,28 -0.047,29 1,30 5.607,31 1.475,32 8.872,33 4.185,34 8.222,35 8.222,36 2.745,37 3,38 -0.052,39 5,40 9.1,41 0.532,42 3.637,43 3.637,44 0.494,45 3.68,48 5.929,49 2.11,51 2.701,52 3.746,53 7.436,54 7.436,55 0.026,58 3.414,59 1.055,60 1.121,61 6.062,62 4.745}
{0 CHEMBL146279,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 2,18 1.627,19 0.097,20 1,21 1,22 3.78,23 0.27,24 1,25 113.051,26 4,27 3,28 -0.179,30 5.931,31 1.534,32 9.307,33 4.261,34 9.563,35 9.563,36 2.732,37 1,38 -0.085,39 3,40 7,41 0.453,42 3.953,43 3.953,44 0.431,45 3.777,48 6.441,49 2.612,51 2.758,52 3.823,53 8.228,54 8.228,55 -0.121,56 2,57 1,58 3.687,59 -0.146,60 1.326,61 6.318,62 5.319}
{0 CHEMBL146288,1 1,2 1,11 152.852,13 1,14 1,18 1.669,19 -0.049,20 8,22 3.937,23 0.176,24 2,25 74.163,26 9,27 2,28 -0.111,29 2,30 6.036,31 1.506,32 9.03,33 4.339,34 9.958,35 9.958,36 2.832,37 1,38 -0.083,39 5,40 6.1,41 0.516,42 4.173,43 4.173,44 0.509,45 3.778,48 6.51,49 2.105,51 2.886,52 3.908,53 8.313,54 8.313,55 -0.071,58 3.791,59 0.309,60 1.263,61 6.244,62 5.155}
{0 CHEMBL146295,3 5,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,18 1.623,19 -0.043,22 3.779,23 0.251,24 1,25 113.051,26 2,27 2,28 -0.305,30 5.928,31 1.571,32 9.052,33 4.256,34 9.346,35 9.346,36 2.878,37 1,38 -0.134,39 5,40 5.9,41 0.436,42 3.951,43 3.951,44 0.498,45 3.765,48 6.47,49 2.612,51 2.71,52 3.771,53 8.218,54 8.218,55 -0.345,56 2,57 1,58 3.252,59 -0.026,60 1.05,61 5.771,62 5.292}
{0 CHEMBL146306,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,18 1.619,19 -0.111,20 2,22 3.778,23 0.288,24 1,25 138.196,26 4,27 2,28 -0.15,29 3,30 6.184,31 1.539,32 9.437,33 4.255,34 10.157,35 10.157,36 2.884,37 2,38 -0.194,39 4,40 5.2,41 0.454,42 3.951,43 3.951,44 0.408,45 3.764,48 6.446,49 2.375,51 2.926,52 4.07,53 8.596,54 8.596,55 -0.06,56 2,57 1,58 4.202,59 0.312,60 1.222,61 6.311,62 5.62}
{0 CHEMBL146309,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 75.81,12 1,15 1,16 2,17 1,18 1.572,19 0.02,20 2,22 3.778,23 0.227,24 1,25 93.883,26 4,27 2,28 -0.049,30 5.547,31 1.499,32 9.27,33 4.176,34 8.22,35 8.22,36 2.726,37 3,38 -0.069,39 4,40 7.1,41 0.441,42 3.637,43 3.637,44 0.401,45 3.569,48 5.928,49 2.377,51 2.696,52 3.744,53 7.364,54 7.364,55 0.039,56 2,57 1,58 3.414,59 0.365,60 1.113,61 6.019,62 5.187}
{0 CHEMBL146375,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,18 1.683,19 0.174,22 4.986,23 0.095,24 1,25 113.051,26 2,27 2,28 -0.023,30 8.551,31 1.666,32 8.965,33 5.153,34 18.261,35 18.261,36 3.072,37 1,38 -0.025,39 2,40 3.6,41 0.755,42 4.242,43 4.242,44 0.82,45 4.684,48 9.042,49 3.02,51 3.465,52 4.925,53 16.002,54 16.002,55 0.001,56 2,57 1,58 5.584,59 -0.038,60 1.705,61 7.684,62 5.745}
{0 CHEMBL146402,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 2,18 1.589,19 0.057,20 2,22 3.778,23 0.261,24 1,25 113.051,26 4,27 2,28 -0.108,30 5.926,31 1.503,32 9.281,33 4.254,34 8.273,35 8.273,36 2.73,37 1,38 -0.072,39 3,40 4.5,41 0.448,42 3.951,43 3.951,44 0.436,45 3.743,48 5.975,49 2.375,51 2.711,52 3.757,53 8.104,54 8.104,55 -0.056,56 2,57 1,58 3.414,59 -0.218,60 1.15,61 6.037,62 4.824}
{0 CHEMBL146416,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,18 1.591,19 0.032,22 3.778,23 0.246,24 1,25 113.051,26 4,27 2,28 -0.137,30 5.928,31 1.51,32 9.324,33 4.255,34 8.594,35 8.594,36 2.732,37 2,38 -0.098,39 4,40 4.4,41 0.622,42 3.951,43 3.951,44 0.466,45 3.749,48 6.184,49 2.375,51 2.716,52 3.764,53 8.204,54 8.204,55 -0.098,56 2,57 2,58 3.414,59 -0.199,60 1.208,61 6.13,62 5.284}
{0 CHEMBL146480,3 4,4 5,5 1,6 1,7 1,8 1,9 1,10 1,11 110.046,12 1,15 2,16 3,18 1.604,19 0.042,20 3,22 3.778,23 0.252,24 1,25 113.051,26 5,27 2,28 -0.125,30 5.991,31 1.531,32 9.475,33 4.338,34 9.924,35 9.924,36 2.82,37 1,38 -0.094,39 4,40 4.3,41 0.434,42 4.173,43 4.173,44 0.431,45 3.751,48 6.501,49 2.375,51 2.875,52 3.9,53 8.251,54 8.251,55 -0.078,56 2,57 1,58 3.778,59 -0.268,60 1.256,61 6.202,62 5.921}
{0 CHEMBL146576,1 1,2 1,11 124.423,13 1,14 1,18 1.673,19 -0.088,20 4,22 3.936,23 0.183,24 2,25 74.163,26 8,27 2,28 -0.108,29 2,30 5.929,31 1.5,32 8.893,33 4.255,34 8.779,35 8.779,36 2.766,37 1,38 0.018,39 5,40 7,41 0.539,42 3.951,43 3.951,44 0.522,45 3.778,48 6.226,49 2.105,51 2.715,52 3.766,53 8.217,54 8.217,55 -0.061,58 3.434,59 0.414,60 1.114,61 6.1,62 4.432}
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{0 CHEMBL146642,3 4,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 72.141,12 1,15 2,17 1,18 1.619,19 -0.045,20 2,22 3.778,23 0.274,24 2,25 138.196,26 5,27 8,28 -0.038,30 6.251,31 1.533,32 9.532,33 4.258,34 10.163,35 10.163,36 3.003,37 2,38 -0.164,39 4,40 4.8,41 0.581,42 3.952,43 3.952,44 0.431,45 3.768,48 6.448,49 2.375,51 2.928,52 4.073,53 9.25,54 9.25,55 -0.008,56 4,57 2,58 4.312,59 0.304,60 1.271,61 6.649,62 5.678}
{0 CHEMBL146879,3 4,4 5,5 1,6 1,7 1,8 1,9 1,10 1,11 100.57,12 1,15 2,16 2,18 1.608,19 0.056,20 2,22 3.778,23 0.258,24 1,25 113.051,26 5,27 2,28 -0.075,30 6.228,31 1.543,32 9.586,33 4.485,34 10.836,35 10.836,36 2.887,37 2,38 -0.077,39 4,40 5.5,41 0.519,42 4.313,43 4.313,44 0.42,45 3.751,48 6.729,49 2.375,51 3.012,52 4.059,53 8.782,54 8.782,55 -0.064,56 2,57 2,58 4.043,59 -0.279,60 1.293,61 6.383,62 5.959}
{0 CHEMBL147094,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,18 1.62,19 0.002,20 1,22 3.778,23 0.233,24 1,25 143.33,26 4,27 5,28 -0.016,30 5.928,31 1.541,32 9.334,33 4.255,34 8.625,35 8.625,36 2.732,37 1,38 -0.076,39 4,40 4.3,41 0.466,42 3.951,43 3.951,44 0.46,45 3.749,48 6.187,49 2.375,51 2.797,52 3.785,53 8.215,54 8.215,55 0.015,56 3,57 1,58 3.739,59 -0.217,60 1.232,61 6.339,62 5.678}
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{0 CHEMBL147318,1 1,2 1,11 114.947,13 1,14 1,17 1,18 1.672,19 -0.121,20 5,22 3.936,23 0.213,24 3,25 99.307,26 9,27 8,28 -0.02,29 2,30 6.274,31 1.514,32 9.084,33 4.258,34 10.163,35 10.163,36 3.012,37 2,38 -0.151,39 5,40 6.3,41 0.635,42 3.952,43 3.952,44 0.494,45 3.778,48 6.448,49 2.186,51 2.928,52 4.073,53 9.275,54 9.275,55 -0.004,58 4.378,59 0.938,60 1.279,61 6.683,62 5.097}
{0 CHEMBL147377,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 66.334,12 1,17 2,18 1.627,19 -0.097,21 1,22 3.786,23 0.293,24 1,25 68.738,26 4,27 5,28 -0.129,30 5.928,31 1.513,32 9.353,33 4.259,34 9.216,35 9.216,36 2.793,37 2,38 -0.052,39 3,40 9.3,41 0.463,42 3.952,43 3.952,44 0.369,45 3.778,48 6.274,49 2.612,51 2.797,52 3.862,53 8.215,54 8.215,55 -0.036,56 4,57 2,58 3.779,59 -0.132,60 1.252,61 6.279,62 5.292}
{0 CHEMBL147612,1 1,2 1,11 147.044,13 1,14 1,17 1,18 1.636,19 -0.034,20 7,22 3.778,23 0.124,24 2,25 54.995,26 6,27 2,28 -0.13,29 1,30 5.929,31 1.484,32 8.998,33 4.266,34 10.037,35 10.037,36 2.841,37 3,38 -0.012,39 5,40 8,41 0.493,42 3.953,43 3.953,44 0.481,45 3.683,48 6.485,49 2.11,51 2.899,52 3.962,53 8.222,54 8.222,55 -0.118,58 3.791,59 0.933,60 1.193,61 6.118,62 5}
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{0 CHEMBL147706,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 75.81,12 1,18 1.604,19 -0.118,22 3.778,23 0.278,24 1,25 68.738,26 4,27 4,28 -0.071,30 5.927,31 1.5,32 9.309,33 4.253,34 8.227,35 8.227,36 2.721,37 2,38 -0.039,39 4,40 7.3,41 0.454,42 3.95,43 3.95,44 0.359,45 3.776,48 5.929,49 2.612,51 2.693,52 3.749,53 8.205,54 8.205,55 0.04,56 4,57 2,58 3.414,59 -0.18,60 1.105,61 5.988,62 5.26}
{0 CHEMBL147757,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 2,18 1.604,19 0.05,20 2,21 1,22 3.778,23 0.246,24 1,25 141.608,26 4,27 3,28 -0.129,30 5.991,31 1.531,32 9.46,33 4.338,34 9.924,35 9.924,36 2.775,37 1,38 -0.099,39 3,40 6.5,41 0.474,42 4.173,43 4.173,44 0.445,45 3.751,46 4.144,48 6.501,49 2.375,51 2.842,52 3.889,53 8.251,54 8.251,55 -0.067,56 2,57 1,58 3.778,59 -0.234,60 1.267,61 6.226,62 5.921}
{0 CHEMBL147773,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 2,17 1,18 1.614,19 -0.06,20 2,21 2,22 3.858,23 0.251,24 1,25 138.196,26 2,27 4,28 -0.033,30 5.928,31 1.522,32 9.267,33 4.265,34 10.046,35 10.046,36 2.799,37 3,38 -0.076,39 5,40 6.7,41 0.446,42 3.953,43 3.953,44 0.454,45 3.778,48 6.528,49 2.377,51 2.851,52 3.959,53 8.22,54 8.22,55 -0.069,56 2,57 1,58 3.772,59 0.399,60 1.233,61 6.455,62 5.62}
{0 CHEMBL147873,1 1,2 1,11 105.471,13 1,14 1,18 1.697,19 -0.178,20 7,22 3.938,23 0.211,24 2,25 74.163,26 10,27 2,28 -0.099,29 2,30 5.929,31 1.507,32 9.004,33 4.258,34 9.611,35 9.611,36 2.954,37 1,38 -0.058,39 5,40 5.8,41 0.493,42 3.952,43 3.952,44 0.478,45 3.778,48 6.472,49 2.105,51 2.826,52 3.862,53 8.224,54 8.224,55 -0.069,58 3.791,59 0.33,60 1.17,61 6.342,62 4.77}
{0 CHEMBL147931,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 75.81,12 1,15 1,16 2,17 1,18 1.571,19 0.021,20 2,22 3.778,23 0.19,24 1,25 93.883,26 4,27 2,28 0.011,30 5.547,31 1.499,32 9.238,33 4.176,34 8.22,35 8.22,36 2.691,37 3,38 -0.082,39 4,40 7.1,41 0.473,42 3.637,43 3.637,44 0.44,45 3.569,48 5.928,49 2.377,51 2.696,52 3.744,53 7.364,54 7.364,55 0.081,56 2,57 1,58 3.414,59 0.365,60 1.142,61 6.1,62 5.268}
{0 CHEMBL147978,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,18 1.59,19 -0.075,20 1,22 4.456,23 0.372,24 1,25 113.051,26 4,27 2,28 -0.111,30 6.182,31 1.565,32 9.266,33 4.419,34 11.672,35 11.672,36 2.732,37 1,38 -0.087,39 4,40 4.5,41 0.41,42 3.952,43 3.952,44 0.41,45 3.778,48 7.112,49 2.612,51 2.858,52 4.156,53 8.588,54 8.588,55 -0.043,56 2,57 1,58 3.777,59 -0.166,60 1.284,61 6.181,62 6.523}
{0 CHEMBL147993,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 66.334,12 1,15 1,16 1,17 1,18 1.594,19 -0.012,20 1,22 3.778,23 0.221,24 1,25 93.883,26 4,27 2,28 -0.052,30 5.928,31 1.51,32 9.293,33 4.235,34 8.344,35 8.344,36 2.808,37 3,38 -0.012,39 4,40 7.1,41 0.47,42 3.876,43 3.876,44 0.415,45 3.571,48 5.954,49 2.377,51 2.696,52 3.75,53 8.219,54 8.219,55 0.038,56 2,57 1,58 3.771,59 0.377,60 1.107,61 6.033,62 5.301}
{0 CHEMBL148197,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,18 1.604,19 -0.015,22 3.778,23 0.218,24 1,25 113.051,26 4,27 2,28 -0.124,30 5.928,31 1.528,32 9.246,33 4.255,34 8.589,35 8.589,36 2.687,37 1,38 -0.05,39 4,40 4.9,41 0.5,42 3.951,43 3.951,44 0.475,45 3.749,48 6.183,49 2.375,51 2.715,52 3.764,53 8.204,54 8.204,55 -0.058,56 2,57 1,58 3.414,59 -0.18,60 1.209,61 6.081,62 5}
{0 CHEMBL148253,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.673,19 -0.147,20 4,21 2,22 3.975,23 0.194,24 2,25 99.307,26 4,27 4,28 -0.117,29 1,30 5.929,31 1.496,32 8.895,33 4.266,34 10.154,35 10.154,36 2.882,37 3,38 -0.026,39 5,40 8,41 0.481,42 3.953,43 3.953,44 0.502,45 3.778,48 6.553,49 2.109,51 2.892,52 3.984,53 8.222,54 8.222,55 -0.143,58 3.791,59 1.032,60 1.241,61 6.447,62 5.097}
{0 CHEMBL148322,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 72.141,12 1,15 2,16 2,18 1.631,19 0.077,20 2,22 3.778,23 0.255,24 1,25 113.051,26 4,27 2,28 -0.137,30 5.928,31 1.529,32 9.327,33 4.256,34 9.045,35 9.045,36 2.829,37 1,38 -0.109,39 3,40 4.9,41 0.502,42 3.952,43 3.952,44 0.458,45 3.752,48 6.314,49 2.375,51 2.717,52 3.776,53 8.217,54 8.217,55 -0.086,56 2,57 1,58 3.774,59 -0.162,60 1.18,61 6.213,62 5.444}
{0 CHEMBL148425,1 1,2 1,11 109.139,13 1,14 1,17 1,18 1.658,19 -0.082,20 5,22 3.778,23 0.128,24 2,25 54.995,26 6,27 2,28 -0.049,29 1,30 5.929,31 1.486,32 8.891,33 4.236,34 8.35,35 8.35,36 2.881,37 3,38 0.002,39 5,40 9.1,41 0.555,42 3.876,43 3.876,44 0.506,45 3.681,48 5.955,49 2.11,51 2.701,52 3.751,53 8.222,54 8.222,55 0.026,58 3.791,59 1.059,60 1.116,61 6.076,62 4.886}
{0 CHEMBL148462,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,18 1.646,19 0.097,22 4.727,23 0.191,24 1,25 113.051,26 2,27 2,28 -0.265,30 7.247,31 1.629,32 8.912,33 4.809,34 15.233,35 15.233,36 2.734,37 1,38 -0.077,39 2,40 4.7,41 0.616,42 3.957,43 3.957,44 0.68,45 3.881,48 8.344,49 3.02,51 3.177,52 4.509,53 11.148,54 11.148,55 -0.279,56 2,57 1,58 4.198,59 -0.031,60 1.442,61 6.816,62 5.638}
{0 CHEMBL148508,3 4,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 70.314,12 1,15 2,18 1.591,19 0.008,22 3.778,23 0.263,24 1,25 113.051,26 3,27 2,28 -0.139,30 5.928,31 1.531,32 9.216,33 4.255,34 8.584,35 8.584,36 2.687,37 1,38 -0.068,39 4,40 5.3,41 0.463,42 3.951,43 3.951,44 0.443,45 3.749,48 6.183,49 2.375,50 0.992,51 2.712,52 3.761,53 8.203,54 8.203,55 -0.088,56 2,57 1,58 3.414,59 -0.136,60 1.098,61 5.939,62 5.678}
{0 CHEMBL149065,1 1,2 1,11 133.899,13 1,14 1,17 1,18 1.669,19 -0.044,20 6,21 1,22 3.937,23 0.169,24 2,25 102.719,26 7,27 3,28 -0.12,29 2,30 6.036,31 1.506,32 9.017,33 4.339,34 9.958,35 9.958,36 2.79,37 1,38 -0.088,39 4,40 8.3,41 0.556,42 4.173,43 4.173,44 0.522,45 3.778,46 4.162,48 6.51,49 2.105,51 2.853,52 3.898,53 8.313,54 8.313,55 -0.073,58 3.791,59 0.342,60 1.274,61 6.26,62 5.097}
{0 CHEMBL149292,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 75.81,12 1,16 1,17 2,18 1.605,19 -0.116,20 1,21 1,22 3.779,23 0.275,24 1,25 68.738,26 4,27 3,28 -0.164,30 5.928,31 1.499,32 9.326,33 4.258,34 9.144,35 9.144,36 2.729,37 1,38 -0.084,39 3,40 7.3,41 0.454,42 3.952,43 3.952,44 0.362,45 3.769,48 6.259,49 2.612,51 2.758,52 3.823,53 8.214,54 8.214,55 -0.091,56 2,57 1,58 3.466,59 -0.18,60 1.128,61 6.225,62 5.201}
{0 CHEMBL1744401,3 2,4 2,5 1,6 2,8 3,9 3,11 135.758,12 1,13 1,15 2,16 3,17 5,18 1.525,19 0.224,20 6,21 1,22 3.683,23 0.243,24 3,25 162.65,26 7,28 -0.179,29 2,30 6.044,31 1.46,32 18.982,33 4.117,34 9.429,35 9.429,36 3.171,37 1,38 -0.109,39 6,40 4.1,41 0.577,42 3.65,43 3.65,44 0.466,45 3.574,48 6.312,49 1.984,51 2.879,52 3.905,53 8.661,54 8.661,55 -0.186,58 4.082,59 2.266,60 1.069,61 6.551,62 5.301}
{0 CHEMBL2114248,3 3,4 4,6 2,8 1,9 1,10 2,11 84.513,13 1,15 3,17 5,18 1.583,19 0.23,20 6,22 3.886,23 0.093,24 6,25 169.511,26 5,28 -0.179,29 7,30 6.632,31 1.505,32 11.218,33 4.215,34 10.559,35 10.559,36 3.249,37 3,38 -0.046,39 6,40 6,41 0.567,42 3.435,43 3.435,44 0.517,45 3.733,48 6.638,49 1.997,51 2.987,52 4.063,53 10.533,54 10.533,55 -0.228,58 4.464,59 1.462,60 1.035,61 6.999,62 6.745}
{0 CHEMBL2114250,3 3,4 3,6 2,8 1,9 1,10 2,11 84.513,13 1,15 2,17 7,18 1.615,19 0.221,20 8,22 3.895,23 0.09,24 8,25 199.361,26 5,28 -0.168,29 7,30 6.632,31 1.531,32 11.153,33 4.264,34 10.794,35 10.794,36 3.303,37 6,38 -0.022,39 7,40 7.1,41 0.569,42 3.434,43 3.434,44 0.523,45 3.752,48 6.715,49 2.015,51 3.031,52 4.11,53 10.533,54 10.533,55 -0.218,58 4.841,59 2.178,60 1.126,61 6.999,62 4.699}
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{0 CHEMBL265097,11 107.499,14 1,17 5,18 1.613,19 0.269,20 4,21 1,22 3.81,23 0.205,24 3,25 148.157,26 4,27 2,28 -0.149,29 2,30 6.017,31 1.519,33 4.187,34 9.083,35 9.083,36 3.257,37 1,38 0.015,39 5,40 10.9,41 0.466,42 3.838,43 3.838,44 0.496,45 3.771,46 7.373,47 4.015,48 6.186,49 1.984,50 1.02,51 2.825,52 3.868,53 8.435,54 8.435,55 -0.17,58 4.17,59 1.69,60 1.251,61 6.43,62 4.824}
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{0 CHEMBL305953,1 1,2 1,11 86.518,13 1,14 1,17 3,18 1.722,19 -0.065,20 3,21 1,22 3.925,23 0.219,24 2,25 74.163,26 3,27 5,28 0.1,29 2,30 5.929,31 1.49,32 8.599,33 4.378,34 9.733,35 9.733,36 2.404,37 2,38 -0.169,39 2,40 8.3,41 0.559,42 4.09,43 4.09,44 0.502,45 3.806,48 6.401,49 2.105,51 2.865,52 3.915,53 7.984,54 7.984,55 0.013,58 2.831,59 0.565,60 1.077,61 6.31,62 7.066}
{0 CHEMBL305964,3 1,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 104.239,12 1,15 1,16 4,17 2,18 1.572,19 -0.023,20 4,21 3,22 3.8,23 0.213,24 1,25 93.883,26 5,27 3,28 0.069,29 1,30 6.357,31 1.507,32 9.44,33 4.398,34 10.111,35 10.111,36 2.829,38 -0.084,39 3,40 6.3,41 0.4,42 4.096,43 4.096,44 0.391,45 3.572,48 6.493,49 2.377,51 2.945,52 3.993,53 9.503,54 9.503,55 0.063,58 3.718,59 0.262,60 1.209,61 6.39,62 5.301}
{0 CHEMBL306093,3 3,4 5,5 1,6 1,7 1,8 1,9 1,10 1,11 100.57,12 1,15 2,16 3,17 2,18 1.609,19 0.009,20 3,21 1,22 3.809,23 0.257,24 1,25 113.051,26 5,27 5,28 0.15,30 6.417,31 1.542,32 9.603,33 4.489,34 10.844,35 10.844,36 2.991,37 1,38 -0.096,39 3,40 5.5,41 0.519,42 4.315,43 4.315,44 0.422,45 3.749,48 6.731,49 2.375,51 3.02,52 4.066,53 9.783,54 9.783,55 0.092,57 1,58 4.043,59 -0.279,60 1.318,61 6.735,62 5.678}
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{0 CHEMBL306388,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.684,19 -0.182,20 5,21 1,22 3.937,23 0.206,24 2,25 74.163,26 7,27 11,28 0.234,29 2,30 6.205,31 1.507,32 8.893,33 4.383,34 9.795,35 9.795,36 2.852,37 3,38 -0.071,39 4,40 8.9,41 0.525,42 4.093,43 4.093,44 0.495,45 3.806,48 6.421,49 2.612,51 2.879,52 3.932,53 8.707,54 8.707,55 0.209,58 3.743,59 0.433,60 1.329,61 6.819,62 7.886}
{0 CHEMBL306500,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 3,17 2,18 1.605,19 -0.014,20 3,21 2,22 3.809,23 0.244,24 1,25 141.608,26 4,27 6,28 0.108,30 6.384,31 1.531,32 9.477,33 4.395,34 10.038,35 10.038,36 2.783,38 -0.134,39 2,40 6.5,41 0.474,42 4.177,43 4.177,44 0.447,45 3.749,46 4.125,48 6.52,49 2.375,51 2.906,52 3.957,53 9.631,54 9.631,55 0.091,58 3.725,59 -0.234,60 1.293,61 6.627,62 5.699}
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{0 CHEMBL306717,1 1,2 1,11 118.616,13 1,14 1,17 3,18 1.644,19 -0.153,20 6,21 3,22 3.808,23 0.132,24 2,25 54.995,26 6,27 3,28 0.067,29 2,30 5.629,31 1.476,32 8.887,33 4.175,34 9.564,35 9.564,36 2.852,37 2,38 -0.076,39 4,40 9.1,41 0.532,42 3.668,43 3.668,44 0.496,45 3.676,48 6.368,49 2.11,51 2.812,52 3.867,53 7.629,54 7.629,55 0.048,58 3.481,59 1.055,60 1.147,61 6.335,62 7.77}
{0 CHEMBL306726,1 1,2 1,11 86.518,13 1,14 1,17 3,18 1.742,19 0.079,20 3,21 1,22 3.94,23 0.05,24 2,25 74.163,26 3,27 5,28 -0.122,29 2,30 6.411,31 1.527,32 8.786,33 4.452,34 10.701,35 10.701,36 2.852,37 2,38 -0.139,39 2,40 7,41 0.692,42 4.132,43 4.132,44 0.665,45 3.807,48 6.776,49 2.105,51 2.921,52 4.044,53 9.749,54 9.749,55 -0.157,58 3.793,59 0.449,60 1.386,61 6.938,62 8.301}
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{0 CHEMBL306789,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 2,17 2,18 1.621,19 -0.054,20 2,21 1,22 3.808,23 0.232,24 1,25 143.33,26 4,27 8,28 0.194,30 6.162,31 1.54,32 9.351,33 4.383,34 9.793,35 9.793,36 2.774,38 -0.108,39 3,40 4.3,41 0.466,42 4.092,43 4.092,44 0.461,45 3.747,48 6.42,49 2.375,51 2.882,52 3.932,53 8.513,54 8.513,55 0.16,56 1,58 3.711,59 -0.217,60 1.258,61 6.706,62 5.699}
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{0 CHEMBL306841,3 3,4 4,5 1,6 1,7 1,8 2,9 2,10 3,11 81.617,12 2,15 2,16 2,17 2,18 1.618,19 -0.102,20 2,21 4,22 3.808,23 0.266,24 1,25 181.789,26 4,27 8,28 0.23,30 6.162,31 1.54,32 18.243,33 4.383,34 9.793,35 9.793,36 2.774,38 -0.084,39 3,40 4.5,41 0.44,42 4.092,43 4.092,44 0.437,45 3.747,48 6.42,49 2.375,51 2.88,52 3.932,53 8.513,54 8.513,55 0.236,56 2,58 3.711,59 0.388,60 1.287,61 6.779,62 5.721}
{0 CHEMBL307394,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 2,17 2,18 1.591,19 -0.126,20 2,21 1,22 4.456,23 0.371,24 1,25 113.051,26 4,27 5,28 0.017,30 6.419,31 1.565,32 9.283,33 4.423,34 11.672,35 11.672,36 2.774,38 -0.129,39 3,40 4.5,41 0.41,42 4.093,43 4.093,44 0.411,45 3.808,48 7.112,49 2.612,51 2.894,52 4.157,53 9.792,54 9.792,55 0.024,58 3.723,59 -0.166,60 1.31,61 6.599,62 6.398}
{0 CHEMBL307579,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 110.046,12 1,15 2,16 3,17 2,18 1.602,19 0.004,20 3,21 1,22 3.808,23 0.251,24 1,25 113.051,26 4,27 5,28 0.06,30 6.231,31 1.531,32 9.451,33 4.389,34 9.801,35 9.801,36 2.903,38 -0.085,39 3,40 4.3,41 0.434,42 4.25,43 4.25,44 0.432,45 3.747,48 6.422,49 2.375,51 2.899,52 3.941,53 9.202,54 9.202,55 0.013,58 3.724,59 -0.268,60 1.268,61 6.617,62 5.745}
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{0 CHEMBL308406,3 1,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,16 1,17 2,18 1.598,19 -0.235,20 1,21 1,22 3.812,23 0.333,24 1,25 113.051,26 2,27 5,28 -0.189,30 6.351,31 1.57,32 8.831,33 4.385,34 9.893,35 9.893,36 2.544,38 -0.187,39 1,40 5.9,41 0.394,42 4.092,43 4.092,44 0.481,45 3.769,48 6.515,49 2.612,51 2.878,52 3.943,53 9.14,54 9.14,55 -0.186,58 3.251,59 -0.026,60 1.222,61 6.506,62 5.292}
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{0 CHEMBL309010,3 1,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,16 1,17 2,18 1.647,19 0.045,20 1,21 1,22 4.727,23 0.19,24 1,25 113.051,26 2,27 5,28 -0.207,30 7.248,31 1.628,32 8.929,33 4.81,34 15.234,35 15.234,36 2.774,38 -0.16,39 1,40 4.7,41 0.616,42 4.094,43 4.094,44 0.681,45 3.882,48 8.344,49 3.02,51 3.182,52 4.51,53 11.166,54 11.166,55 -0.23,58 4.196,59 -0.031,60 1.47,61 7.062,62 5.678}
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{0 CHEMBL310489,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.676,19 -0.146,20 5,21 1,22 3.937,23 0.15,24 2,25 74.163,26 7,27 5,28 0.076,29 2,30 6.202,31 1.5,32 8.857,33 4.383,34 9.795,35 9.795,36 2.687,37 2,38 -0.08,39 4,40 7,41 0.57,42 4.092,43 4.092,44 0.543,45 3.806,48 6.421,49 2.105,51 2.878,52 3.931,53 8.684,54 8.684,55 0.049,58 3.466,59 0.414,60 1.243,61 6.562,62 7.523}
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{0 CHEMBL313802,11 69.594,17 4,18 1.673,19 0.234,20 8,22 4.115,23 0.173,24 3,25 178.435,26 4,27 1,28 -0.079,29 2,30 6.518,31 1.56,33 4.64,34 11.273,35 11.273,36 3.115,37 1,38 0.003,39 5,40 7.4,41 0.447,42 3.993,43 3.993,44 0.488,45 3.806,46 7.478,47 4.059,48 6.847,49 1.984,50 1.066,51 3.006,52 4.148,53 9.325,54 9.325,55 -0.101,58 4.658,59 1.579,60 0.974,61 6.401,62 4.602}
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{0 CHEMBL316394,11 88.546,17 3,18 1.613,19 -0.022,20 4,22 3.808,23 0.211,24 3,25 148.157,26 6,27 1,28 -0.162,29 2,30 5.928,31 1.516,33 4.146,34 9.032,35 9.032,36 3.067,37 1,38 -0.048,39 7,40 8.1,41 0.454,42 3.723,43 3.723,44 0.513,45 3.769,46 7.476,47 4.057,48 6.159,49 1.924,50 1.075,51 2.84,52 3.874,53 8.283,54 8.283,55 -0.216,58 4.656,59 1.605,60 1.107,61 6.475,62 4.77}
{0 CHEMBL327462,11 107.499,17 3,18 1.595,19 0.139,20 3,22 3.808,23 0.175,24 3,25 148.157,26 4,27 1,28 -0.159,29 2,30 5.883,31 1.512,33 4.141,34 8.877,35 8.877,36 3.153,37 1,38 0.023,39 7,40 9.4,41 0.505,42 3.723,43 3.723,44 0.553,45 3.769,46 7.428,47 4.036,48 6.114,49 1.924,50 1.063,51 2.795,52 3.849,53 8.187,54 8.187,55 -0.201,58 4.156,59 1.693,60 1.119,61 6.322,62 4.699}
{0 CHEMBL327858,3 3,4 4,6 2,8 1,9 1,10 2,11 84.513,13 1,15 3,17 5,18 1.589,19 0.211,20 6,22 3.895,23 0.096,24 6,25 169.511,26 5,28 -0.162,29 7,30 6.638,31 1.514,32 11.26,33 4.257,34 10.782,35 10.782,36 3.262,37 3,38 -0.005,39 7,40 5.7,41 0.559,42 3.435,43 3.435,44 0.514,45 3.747,48 6.713,49 1.997,51 3.023,52 4.099,53 10.559,54 10.559,55 -0.209,58 4.7,59 1.442,60 1.036,61 7.062,62 4.523}
{0 CHEMBL329150,11 107.499,17 3,18 1.611,19 0.038,20 3,21 2,22 3.808,23 0.206,24 3,25 148.157,26 4,27 5,28 0.099,29 3,30 5.917,31 1.52,33 4.218,34 8.88,35 8.88,36 3.254,37 2,38 0.024,39 6,40 10.9,41 0.466,42 3.896,43 3.896,44 0.495,45 3.777,46 7.387,47 4.02,48 6.115,49 1.984,50 1.032,51 2.801,52 3.852,53 8.208,54 8.208,55 0.035,58 4.172,59 1.69,60 1.227,61 6.663,62 4.886}
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{0 CHEMBL332120,1 1,2 1,11 124.423,13 1,14 1,18 1.657,19 -0.061,20 4,22 3.936,23 0.169,24 2,25 74.163,26 8,27 2,28 -0.11,29 2,30 5.929,31 1.485,32 8.91,33 4.255,34 8.782,35 8.782,36 2.765,37 2,38 -0.088,39 5,40 6.4,41 0.694,42 3.951,43 3.951,44 0.544,45 3.778,48 6.226,49 2.105,51 2.716,52 3.767,53 8.218,54 8.218,55 -0.083,58 3.446,59 0.388,60 1.215,61 6.183,62 4.678}
{0 CHEMBL342114,1 1,2 1,11 86.518,13 1,14 1,18 1.672,19 -0.215,20 2,22 3.948,23 0.281,24 2,25 74.163,26 4,27 2,28 -0.224,29 2,30 5.929,31 1.539,32 8.509,33 4.256,34 9.466,35 9.466,36 2.687,37 1,38 -0.055,39 3,40 8.3,41 0.452,42 3.951,43 3.951,44 0.531,45 3.778,48 6.491,49 2.612,51 2.715,52 3.794,53 8.221,54 8.221,55 -0.225,58 3.414,59 0.584,60 1.199,61 6.343,62 4.125}
{0 CHEMBL342807,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.668,19 -0.078,20 4,21 2,22 3.975,23 0.194,24 2,25 99.307,26 4,27 4,28 -0.164,29 1,30 5.929,31 1.497,32 8.885,33 4.265,34 10.136,35 10.136,36 2.836,37 3,38 -0.071,39 6,40 8,41 0.481,42 3.953,43 3.953,44 0.501,45 3.778,48 6.549,49 2.109,51 2.881,52 3.977,53 8.222,54 8.222,55 -0.18,58 3.791,59 1.032,60 1.237,61 6.481,62 4.921}
{0 CHEMBL342981,3 4,4 4,5 1,6 1,7 1,8 2,9 2,10 3,11 81.617,12 2,15 2,16 1,18 1.617,19 -0.043,20 1,21 3,22 3.778,23 0.268,24 1,25 181.789,26 4,27 5,28 0.054,30 5.928,31 1.541,32 18.221,33 4.255,34 8.625,35 8.625,36 2.732,37 1,38 -0.044,39 4,40 4.5,41 0.44,42 3.951,43 3.951,44 0.436,45 3.749,48 6.187,49 2.375,51 2.746,52 3.778,53 8.215,54 8.215,55 0.129,56 4,57 1,58 3.739,59 0.388,60 1.261,61 6.443,62 5.854}
{0 CHEMBL343645,1 1,2 1,11 109.139,13 1,14 1,17 3,18 1.673,19 -0.101,20 4,21 1,22 3.936,23 0.225,24 2,25 29.85,26 7,27 5,28 -0.085,30 5.929,31 1.488,32 8.93,33 4.259,34 9.355,35 9.355,36 2.873,37 4,38 -0.044,39 4,40 11.1,41 0.536,42 3.952,43 3.952,44 0.434,45 3.778,48 6.311,49 2.612,51 2.826,52 3.881,53 8.22,54 8.22,55 -0.011,58 3.791,59 0.441,60 1.259,61 6.29,62 5.046}
{0 CHEMBL344307,1 1,2 1,11 143.376,13 1,14 1,18 1.67,19 -0.029,20 7,22 3.937,23 0.186,24 2,25 74.163,26 9,27 2,28 -0.067,29 2,30 6.257,31 1.521,32 9.122,33 4.485,34 10.843,35 10.843,36 2.969,37 2,38 -0.07,39 5,40 7,41 0.593,42 4.314,43 4.314,44 0.494,45 3.778,48 6.731,49 2.105,51 3.017,52 4.061,53 8.915,54 8.915,55 -0.06,58 4.086,59 0.282,60 1.3,61 6.417,62 5.155}
{0 CHEMBL344503,1 1,2 1,11 124.423,13 1,14 1,18 1.654,19 -0.125,20 5,22 4.456,23 0.323,24 2,25 74.163,26 8,27 2,28 -0.084,29 2,30 6.225,31 1.54,32 8.86,33 4.42,34 11.672,35 11.672,36 2.766,37 1,38 -0.078,39 5,40 6.5,41 0.464,42 3.952,43 3.952,44 0.459,45 3.936,48 7.112,49 2.612,51 2.861,52 4.156,53 8.777,54 8.777,55 -0.03,58 3.791,59 0.408,60 1.291,61 6.235,62 5.222}
{0 CHEMBL344780,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.674,19 -0.108,20 4,21 2,22 3.975,23 0.182,24 2,25 99.307,26 4,27 4,28 -0.104,29 1,30 5.929,31 1.497,32 8.872,33 4.265,34 10.136,35 10.136,36 2.879,37 3,38 -0.056,39 6,40 8.5,41 0.52,42 3.953,43 3.953,44 0.522,45 3.778,48 6.549,49 2.109,51 2.88,52 3.977,53 8.222,54 8.222,55 -0.11,58 3.791,59 1.065,60 1.24,61 6.412,62 5.155}
{0 CHEMBL345321,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,18 1.601,19 0.039,20 1,22 3.778,23 0.269,24 1,25 113.051,26 4,27 2,28 -0.213,30 5.928,31 1.528,32 9.306,33 4.255,34 8.589,35 8.589,36 2.731,37 1,38 -0.058,39 4,40 4.5,41 0.435,42 3.951,43 3.951,44 0.428,45 3.749,48 6.183,49 2.375,51 2.716,52 3.764,53 8.204,54 8.204,55 -0.183,56 2,57 1,58 3.414,59 -0.218,60 1.175,61 6.149,62 4.886}
{0 CHEMBL346654,3 4,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 1,18 1.63,19 -0.032,20 1,22 3.779,23 0.271,24 1,25 113.051,26 3,27 2,28 -0.137,30 5.929,31 1.537,32 9.297,33 4.257,34 8.763,35 8.763,36 2.732,37 3,38 -0.075,39 4,40 7,41 0.453,42 3.952,43 3.952,44 0.43,45 3.777,48 6.206,49 2.612,51 2.725,52 3.779,53 8.225,54 8.225,55 -0.093,56 2,57 3,58 3.725,59 -0.146,60 1.309,61 6.135,62 5.26}
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{0 CHEMBL356493,1 1,2 1,11 118.616,13 1,14 1,17 3,18 1.662,19 -0.122,20 5,21 1,22 3.935,23 0.191,24 2,25 29.85,26 7,27 3,28 -0.119,30 5.929,31 1.472,32 8.908,33 4.258,34 9.275,35 9.275,36 2.754,37 3,38 -0.073,39 4,40 9.3,41 0.542,42 3.952,43 3.952,44 0.445,45 3.778,48 6.294,49 2.612,51 2.77,52 3.836,53 8.22,54 8.22,55 -0.067,58 3.466,59 0.414,60 1.136,61 6.236,62 5.155}
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{0 CHEMBL356566,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 104.239,12 1,15 1,16 3,17 1,18 1.57,19 0.038,20 3,22 3.778,23 0.215,24 1,25 93.883,26 4,27 2,28 -0.135,30 5.928,31 1.507,32 9.423,33 4.265,34 9.975,35 9.975,36 2.781,37 3,38 -0.026,39 4,40 6.3,41 0.4,42 3.953,43 3.953,44 0.388,45 3.573,48 6.477,49 2.377,51 2.872,52 3.949,53 8.22,54 8.22,55 -0.112,56 2,57 1,58 3.771,59 0.262,60 1.185,61 6.075,62 5.337}
{0 CHEMBL356725,1 1,2 1,11 124.423,13 1,14 1,18 1.673,19 -0.057,20 5,22 3.936,23 0.192,24 2,25 74.163,26 8,27 2,28 -0.184,29 2,30 5.929,31 1.5,32 8.894,33 4.255,34 8.779,35 8.779,36 2.761,37 1,38 -0.053,39 5,40 6.5,41 0.519,42 3.951,43 3.951,44 0.506,45 3.778,48 6.226,49 2.105,51 2.717,52 3.766,53 8.217,54 8.217,55 -0.164,58 3.434,59 0.377,60 1.182,61 6.202,62 4.444}
{0 CHEMBL356807,1 1,2 1,8 1,9 1,10 2,11 124.423,12 1,13 1,14 1,18 1.682,19 -0.114,20 5,21 3,22 3.936,23 0.202,24 2,25 142.901,26 8,27 5,28 0.074,29 2,30 5.929,31 1.514,32 17.839,33 4.255,34 8.799,35 8.799,36 2.765,37 1,38 -0.04,39 5,40 6.5,41 0.513,42 3.951,43 3.951,44 0.501,45 3.778,48 6.229,49 2.105,51 2.752,52 3.784,53 8.22,54 8.22,55 0.13,56 1,58 3.777,59 1.062,60 1.268,61 6.482,62 5.222}
{0 CHEMBL356960,1 1,2 1,11 128.092,13 1,14 1,17 2,18 1.657,19 -0.095,20 5,21 1,22 3.849,23 0.125,24 2,25 59.699,26 5,27 3,28 -0.057,30 5.929,31 1.483,32 8.928,33 4.213,34 8.589,35 8.589,36 2.771,37 3,38 -0.097,39 5,40 8.7,41 0.54,42 3.685,43 3.685,44 0.502,45 3.778,48 6.032,49 2.11,51 2.783,52 3.785,53 8.222,54 8.222,55 -0.032,58 3.456,59 1.023,60 1.136,61 6.15,62 5.222}
{0 CHEMBL357030,3 4,4 6,5 1,6 1,7 1,8 1,9 1,10 1,11 62.665,12 1,15 2,16 1,18 1.631,19 -0.098,20 1,22 3.778,23 0.285,24 1,25 113.051,26 6,27 2,28 -0.097,30 5.929,31 1.533,32 9.445,33 4.258,34 9.532,35 9.532,36 2.877,37 1,38 -0.066,39 4,40 4,41 0.414,42 3.952,43 3.952,44 0.403,45 3.753,48 6.457,49 2.375,51 2.809,52 3.849,53 8.223,54 8.223,55 -0.07,56 2,57 1,58 3.783,59 -0.252,60 1.161,61 6.316,62 5.222}
{0 CHEMBL357605,3 4,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 72.141,12 1,15 2,16 1,18 1.637,19 -0.017,20 1,22 3.816,23 0.268,24 1,25 113.051,26 3,27 8,28 0.028,30 6.159,31 1.539,32 9.318,33 4.359,34 9.484,35 9.484,36 2.88,37 2,38 -0.044,39 4,40 7,41 0.481,42 4.059,43 4.059,44 0.441,45 3.778,48 6.362,49 2.612,51 2.746,52 3.873,53 8.519,54 8.519,55 0.066,56 4,57 2,58 3.778,59 -0.132,60 1.299,61 6.498,62 5.481}
{0 CHEMBL357610,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 110.046,12 1,15 2,16 2,18 1.601,19 0.066,20 2,22 3.778,23 0.253,24 1,25 113.051,26 4,27 2,28 -0.196,30 6.083,31 1.532,32 9.434,33 4.353,34 9.233,35 9.233,36 2.874,37 1,38 -0.05,39 4,40 4.3,41 0.434,42 4.25,43 4.25,44 0.43,45 3.749,48 6.25,49 2.375,51 2.866,52 3.876,53 8.443,54 8.443,55 -0.168,56 2,57 1,58 3.778,59 -0.268,60 1.243,61 6.207,62 5.886}
{0 CHEMBL357835,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.474,12 1,15 3,18 1.611,19 0.095,22 3.778,23 0.29,24 1,25 113.051,26 2,27 2,28 -0.225,30 5.928,31 1.535,32 9.078,33 4.254,34 8.34,35 8.34,36 2.687,37 1,38 -0.045,39 2,40 7.7,41 0.461,42 3.951,43 3.951,44 0.419,45 3.48,48 6.119,49 2.375,51 2.719,52 3.761,53 8.163,54 8.163,55 -0.176,56 2,57 1,58 3.113,59 -0.086,60 1.095,61 5.954,62 4.444}
{0 CHEMBL357857,1 1,2 1,11 152.852,13 1,14 1,18 1.667,19 -0.03,20 6,22 3.936,23 0.177,24 2,25 74.163,26 8,27 2,28 -0.165,29 2,30 6.105,31 1.507,32 8.999,33 4.354,34 9.261,35 9.261,36 2.903,37 1,38 -0.044,39 5,40 6.1,41 0.516,42 4.25,43 4.25,44 0.508,45 3.778,48 6.273,49 2.105,51 2.87,52 3.88,53 8.61,54 8.61,55 -0.151,58 3.791,59 0.309,60 1.25,61 6.259,62 5.097}
{0 CHEMBL357925,1 1,2 1,11 124.423,13 1,14 1,18 1.675,19 -0.094,20 4,22 3.936,23 0.179,24 2,25 74.163,26 8,27 2,28 -0.109,29 2,30 5.929,31 1.5,32 8.877,33 4.255,34 8.779,35 8.779,36 2.764,37 1,38 -0.014,39 5,40 7,41 0.557,42 3.951,43 3.951,44 0.527,45 3.778,48 6.226,49 2.105,51 2.716,52 3.766,53 8.217,54 8.217,55 -0.054,58 3.434,59 0.414,60 1.186,61 6.113,62 4.495}
{0 CHEMBL358051,1 1,2 1,11 133.899,13 1,14 1,18 1.667,19 -0.076,20 5,22 3.936,23 0.178,24 2,25 74.163,26 8,27 2,28 -0.108,29 2,30 5.929,31 1.494,32 8.858,33 4.255,34 8.773,35 8.773,36 2.687,37 1,38 -0.071,39 5,40 7,41 0.536,42 3.951,43 3.951,44 0.523,45 3.778,48 6.225,49 2.105,51 2.715,52 3.765,53 8.217,54 8.217,55 -0.061,58 3.414,59 0.403,60 1.191,61 6.099,62 4.268}
{0 CHEMBL358090,1 1,2 1,11 113.12,13 1,14 1,18 1.662,19 -0.089,20 3,22 3.936,23 0.182,24 2,25 74.163,26 7,27 2,28 -0.118,29 2,30 5.929,31 1.501,32 8.821,33 4.255,34 8.775,35 8.775,36 2.687,37 1,38 -0.061,39 5,40 7.5,41 0.552,42 3.951,43 3.951,44 0.524,45 3.778,48 6.226,49 2.105,50 0.999,51 2.712,52 3.763,53 8.217,54 8.217,55 -0.066,58 3.414,59 0.47,60 1.106,61 6.01,62 4.959}
{0 CHEMBL358467,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.673,19 -0.1,20 4,21 2,22 3.975,23 0.157,24 2,25 99.307,26 4,27 4,28 -0.107,29 1,30 5.929,31 1.497,32 8.849,33 4.265,34 10.136,35 10.136,36 2.742,37 3,38 -0.057,39 5,40 8.5,41 0.538,42 3.953,43 3.953,44 0.538,45 3.778,48 6.549,49 2.109,51 2.88,52 3.977,53 8.222,54 8.222,55 -0.11,58 3.791,59 1.065,60 1.268,61 6.428,62 5.046}
{0 CHEMBL358510,1 1,2 1,6 1,8 1,9 1,10 2,11 124.423,12 1,13 1,14 1,16 2,18 1.686,19 -0.091,20 7,22 3.936,23 0.202,24 2,25 142.901,26 8,27 2,28 -0.128,29 5,30 5.929,31 1.516,32 17.992,33 4.255,34 8.899,35 8.899,36 2.766,37 3,38 -0.062,39 5,40 6.5,41 0.513,42 3.951,43 3.951,44 0.501,45 3.778,48 6.243,49 2.105,51 2.765,52 3.797,53 8.225,54 8.225,55 -0.082,57 1,58 3.764,59 1.062,60 1.279,61 6.213,62 5.046}
{0 CHEMBL358543,1 1,2 1,11 118.616,13 1,14 1,17 1,18 1.643,19 -0.089,20 5,22 3.778,23 0.134,24 2,25 54.995,26 6,27 2,28 -0.1,29 1,30 5.633,31 1.477,32 8.875,33 4.189,34 8.222,35 8.222,36 2.772,37 3,38 -0.016,39 5,40 9.1,41 0.532,42 3.669,43 3.669,44 0.494,45 3.68,48 5.929,49 2.11,51 2.701,52 3.746,53 7.629,54 7.629,55 -0.063,58 3.482,59 1.055,60 1.123,61 6.012,62 4.854}
{0 CHEMBL358556,1 1,2 1,11 133.899,13 1,14 1,18 1.656,19 -0.035,20 6,22 3.932,23 0.184,24 2,25 74.163,26 7,27 2,28 -0.124,29 2,30 5.928,31 1.476,32 8.877,33 4.254,34 8.407,35 8.407,36 2.755,37 1,38 -0.067,39 4,40 6.5,41 0.532,42 3.951,43 3.951,44 0.514,45 3.778,48 6.04,49 2.105,51 2.711,52 3.758,53 8.208,54 8.208,55 -0.081,58 3.454,59 0.377,60 1.158,61 6.106,62 4.301}
{0 CHEMBL358577,3 2,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 66.334,12 1,15 1,16 2,17 1,18 1.591,19 0.071,20 2,22 3.778,23 0.157,24 1,25 93.883,26 3,27 2,28 -0.068,30 5.928,31 1.513,32 9.219,33 4.249,34 8.739,35 8.739,36 2.743,37 3,38 -0.089,39 4,40 7.1,41 0.52,42 3.89,43 3.89,44 0.483,45 3.576,48 6.069,49 2.377,51 2.711,52 3.791,53 8.219,54 8.219,55 -0.014,56 2,57 1,58 3.769,59 0.377,60 1.175,61 6.21,62 5.208}
{0 CHEMBL358591,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,18 1.691,19 0.183,22 3.778,23 0.094,24 1,25 113.051,26 2,27 2,28 -0.181,30 6.183,31 1.55,32 9.158,33 4.442,34 10.663,35 10.663,36 2.807,37 1,38 -0.099,39 2,40 4.9,41 0.649,42 4.121,43 4.121,44 0.625,45 3.762,48 6.771,49 2.375,51 2.869,52 4.024,53 8.543,54 8.543,55 -0.17,56 2,57 1,58 3.794,59 -0.118,60 1.353,61 6.704,62 6.398}
{0 CHEMBL358593,1 1,2 1,11 124.423,13 1,14 1,18 1.685,19 -0.077,20 5,22 3.936,23 0.165,24 2,25 104.441,26 8,27 5,28 0.005,29 2,30 5.929,31 1.514,32 8.918,33 4.255,34 8.799,35 8.799,36 2.765,37 1,38 -0.069,39 5,40 6.3,41 0.541,42 3.951,43 3.951,44 0.528,45 3.778,48 6.229,49 2.105,51 2.8,52 3.791,53 8.22,54 8.22,55 0.022,58 3.777,59 0.364,60 1.24,61 6.383,62 5.046}
{0 CHEMBL358966,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 1,18 1.594,19 0.021,20 1,22 3.778,23 0.258,24 1,25 113.051,26 4,27 2,28 -0.136,30 5.928,31 1.523,32 9.262,33 4.255,34 8.58,35 8.58,36 2.687,37 1,38 -0.077,39 4,40 4.9,41 0.449,42 3.951,43 3.951,44 0.444,45 3.749,48 6.182,49 2.375,51 2.715,52 3.763,53 8.203,54 8.203,55 -0.075,56 2,57 1,58 3.414,59 -0.198,60 1.184,61 6.041,62 4.678}
{0 CHEMBL359034,3 2,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 85.286,12 1,16 2,17 1,18 1.598,19 -0.058,20 2,21 1,22 3.778,23 0.219,24 1,25 98.588,26 3,27 3,28 -0.018,30 5.928,31 1.508,32 9.344,33 4.209,34 8.577,35 8.577,36 2.734,37 3,38 -0.104,39 4,40 6.8,41 0.444,42 3.685,43 3.685,44 0.408,45 3.694,48 6.029,49 2.377,51 2.773,52 3.782,53 8.219,54 8.219,55 0.005,56 2,57 1,58 3.414,59 0.341,60 1.128,61 6.154,62 6.046}
{0 CHEMBL359423,1 1,2 1,11 124.423,13 1,14 1,18 1.677,19 -0.189,20 6,22 3.936,23 0.225,24 2,25 99.307,26 8,27 2,28 -0.129,29 5,30 6.227,31 1.517,32 9.007,33 4.255,34 10.157,35 10.157,36 2.966,37 2,38 -0.179,39 5,40 6.7,41 0.516,42 3.951,43 3.951,44 0.472,45 3.778,48 6.446,49 2.186,51 2.926,52 4.07,53 8.784,54 8.784,55 -0.051,58 4.31,59 0.957,60 1.23,61 6.356,62 5}
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{0 CHEMBL418895,1 1,2 1,11 118.616,13 1,14 1,17 3,18 1.661,19 -0.183,20 5,21 1,22 3.911,23 0.191,24 2,25 29.85,26 7,27 3,28 -0.01,30 5.929,31 1.472,32 8.908,33 4.258,34 9.275,35 9.275,36 2.851,37 3,38 -0.074,39 4,40 9.3,41 0.542,42 3.952,43 3.952,44 0.445,45 3.806,48 6.294,49 2.612,51 2.779,52 3.836,53 8.22,54 8.22,55 0.038,58 3.466,59 0.414,60 1.136,61 6.118,62 7.886}
{0 CHEMBL419445,1 1,2 1,11 128.092,13 1,14 1,17 4,18 1.658,19 -0.154,20 6,21 4,22 3.851,23 0.123,24 2,25 59.699,26 5,27 2,28 0.019,29 1,30 6.032,31 1.483,32 8.94,33 4.208,34 9.569,35 9.569,36 2.852,37 2,38 -0.152,39 4,40 8.7,41 0.54,42 3.685,43 3.685,44 0.504,45 3.803,48 6.369,49 2.11,51 2.823,52 3.871,53 8.584,54 8.584,55 0.013,58 3.466,59 1.023,60 1.16,61 6.355,62 8.097}
{0 CHEMBL419450,3 1,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 3,17 2,18 1.615,19 -0.115,20 3,21 5,22 3.865,23 0.215,24 1,25 138.196,26 3,27 5,28 0.049,29 1,30 6.358,31 1.521,32 9.257,33 4.399,34 10.234,35 10.234,36 2.771,38 -0.14,39 3,40 6.7,41 0.474,42 4.096,43 4.096,44 0.48,45 3.799,48 6.563,49 2.377,51 2.937,52 4.019,53 9.501,54 9.501,55 0.015,58 3.718,59 0.399,60 1.286,61 6.688,62 5.523}
{0 CHEMBL420193,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 2,17 4,18 1.628,19 0.033,20 2,21 2,22 3.81,23 0.269,24 1,25 113.051,26 4,27 6,28 -0.015,30 6.362,31 1.533,32 9.324,33 4.387,34 9.894,35 9.894,36 2.774,38 -0.124,39 2,40 7,41 0.453,42 4.094,43 4.094,44 0.433,45 3.775,48 6.479,49 2.612,51 2.89,52 3.944,53 9.392,54 9.392,55 -0.018,58 3.68,59 -0.146,60 1.353,61 6.691,62 5.357}
{0 CHEMBL420749,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 2,18 1.601,19 -0.062,20 3,21 1,22 3.808,23 0.245,24 1,25 142.901,26 4,27 5,28 0.07,29 3,30 6.159,31 1.522,32 9.375,33 4.383,34 9.792,35 9.792,36 2.774,37 1,38 -0.027,39 3,40 6.3,41 0.457,42 4.092,43 4.092,44 0.449,45 3.747,48 6.42,49 2.375,51 2.879,52 3.931,53 8.47,54 8.47,55 0.063,58 3.723,59 0.364,60 1.267,61 6.599,62 5.481}
{0 CHEMBL421307,1 1,2 1,11 109.139,13 1,14 1,17 3,18 1.656,19 -0.039,20 6,21 3,22 3.808,23 0.09,24 2,25 54.995,26 5,27 3,28 0.042,29 2,30 6.072,31 1.489,32 8.841,33 4.265,34 9.575,35 9.575,36 2.847,37 2,38 -0.13,39 4,40 9.1,41 0.584,42 3.89,43 3.89,44 0.549,45 3.681,48 6.369,49 2.11,51 2.819,52 3.88,53 8.746,54 8.746,55 0.043,58 3.743,59 1.059,60 1.208,61 6.511,62 7.921}
{0 CHEMBL421946,3 4,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,18 1.605,19 -0.001,22 3.778,23 0.258,24 1,25 113.051,26 4,27 2,28 -0.138,30 5.928,31 1.528,32 9.285,33 4.255,34 8.589,35 8.589,36 2.732,37 1,38 -0.014,39 4,40 4.9,41 0.475,42 3.951,43 3.951,44 0.448,45 3.749,48 6.183,49 2.375,51 2.715,52 3.764,53 8.204,54 8.204,55 -0.069,56 2,57 1,58 3.414,59 -0.18,60 1.179,61 6.055,62 5.046}
{0 CHEMBL421951,1 1,2 1,11 109.139,13 1,14 1,17 1,18 1.655,19 0.021,20 5,22 3.778,23 0.092,24 2,25 54.995,26 5,27 2,28 -0.057,29 1,30 5.929,31 1.49,32 8.829,33 4.249,34 8.754,35 8.754,36 2.779,37 3,38 -0.068,39 5,40 9.1,41 0.584,42 3.89,43 3.89,44 0.547,45 3.686,48 6.072,49 2.11,51 2.711,52 3.795,53 8.222,54 8.222,55 -0.019,58 3.791,59 1.059,60 1.183,61 6.248,62 4.824}
{0 CHEMBL422124,1 1,2 1,11 124.423,13 1,14 1,18 1.661,19 -0.087,20 6,22 3.936,23 0.179,24 2,25 104.012,26 8,27 2,28 -0.117,29 5,30 5.929,31 1.498,32 8.938,33 4.255,34 8.784,35 8.784,36 2.767,37 2,38 0.005,39 5,40 8,41 0.53,42 3.951,43 3.951,44 0.516,45 3.778,48 6.227,49 2.105,51 2.717,52 3.768,53 8.218,54 8.218,55 -0.065,58 3.791,59 1.032,60 1.249,61 6.232,62 4.959}
{0 CHEMBL422234,1 1,2 1,11 133.899,13 1,14 1,17 4,18 1.67,19 -0.1,20 7,21 2,22 3.937,23 0.167,24 2,25 102.719,26 6,27 6,28 0.099,29 2,30 6.386,31 1.506,32 9.029,33 4.395,34 10.062,35 10.062,36 2.852,37 2,38 -0.117,39 3,40 8.3,41 0.556,42 4.177,43 4.177,44 0.524,45 3.806,46 4.143,48 6.528,49 2.105,51 2.908,52 3.959,53 9.64,54 9.64,55 0.058,58 3.744,59 0.342,60 1.3,61 6.643,62 8.046}
{0 CHEMBL422950,1 1,2 1,6 1,8 1,9 1,10 2,11 124.423,12 1,13 1,14 1,16 2,17 3,18 1.687,19 -0.145,20 8,21 1,22 3.937,23 0.2,24 2,25 142.901,26 7,27 5,28 0.041,29 5,30 6.219,31 1.515,32 18.01,33 4.383,34 9.799,35 9.799,36 2.852,37 4,38 -0.094,39 4,40 6.5,41 0.513,42 4.093,43 4.093,44 0.502,45 3.806,48 6.422,49 2.105,51 2.883,52 3.934,53 8.811,54 8.811,55 0.013,56 1,57 1,58 3.743,59 1.062,60 1.305,61 6.613,62 8.097}
{0 CHEMBL423310,1 1,2 1,11 113.12,13 1,14 1,17 3,18 1.663,19 -0.152,20 4,21 1,22 3.937,23 0.18,24 2,25 74.163,26 6,27 5,28 0.116,29 2,30 6.202,31 1.501,32 8.833,33 4.383,34 9.795,35 9.795,36 2.682,37 2,38 -0.092,39 4,40 7.5,41 0.552,42 4.092,43 4.092,44 0.526,45 3.806,48 6.421,49 2.105,50 0.958,51 2.874,52 3.929,53 8.68,54 8.68,55 0.076,58 3.466,59 0.47,60 1.132,61 6.481,62 8}
{0 CHEMBL423571,3 3,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 62.665,12 2,14 3,15 2,16 3,18 1.642,19 0.1,20 5,21 1,22 3.778,23 0.23,24 1,25 155.734,26 4,27 2,28 -0.132,30 5.931,31 1.54,32 19.398,33 4.259,34 9.46,35 9.46,36 2.865,37 1,38 -0.098,39 5,40 4.8,41 0.534,42 3.952,43 3.952,44 0.486,45 3.752,48 6.422,49 2.375,51 2.727,52 3.826,53 8.228,54 8.228,55 -0.112,56 2,57 1,58 3.78,59 0.424,60 1.225,61 6.336,62 5.602}
{0 CHEMBL423855,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.686,19 -0.128,20 6,21 1,22 3.937,23 0.164,24 2,25 104.441,26 7,27 8,28 0.197,29 2,30 6.205,31 1.513,32 8.93,33 4.383,34 9.795,35 9.795,36 2.852,37 2,38 -0.094,39 4,40 6.3,41 0.541,42 4.092,43 4.092,44 0.529,45 3.806,48 6.421,49 2.105,51 2.882,52 3.932,53 8.707,54 8.707,55 0.14,58 3.743,59 0.364,60 1.265,61 6.73,62 8}
{0 CHEMBL431196,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 2,18 1.604,19 -0.064,20 1,21 1,22 3.808,23 0.261,24 1,25 113.051,26 4,27 5,28 0.106,30 6.158,31 1.527,32 9.316,33 4.383,34 9.792,35 9.792,36 2.774,38 -0.046,39 3,40 4.9,41 0.464,42 4.092,43 4.092,44 0.445,45 3.747,48 6.42,49 2.375,51 2.878,52 3.93,53 8.462,54 8.462,55 0.081,58 3.466,59 -0.18,60 1.147,61 6.512,62 5}
{0 CHEMBL431221,11 116.975,17 3,18 1.582,19 0.19,20 5,22 3.807,23 0.179,24 3,25 148.157,26 4,27 1,28 -0.139,29 2,30 5.869,31 1.493,33 4.14,34 8.801,35 8.801,36 2.93,37 1,38 -0.031,39 6,40 8.9,41 0.488,42 3.723,43 3.723,44 0.549,45 3.769,46 7.446,47 4.043,48 6.083,49 1.924,50 1.075,51 2.773,52 3.834,53 8.165,54 8.165,55 -0.18,58 3.694,59 1.663,60 1.096,61 6.314,62 4.721}
{0 CHEMBL440170,3 2,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 43.712,12 1,15 2,18 1.634,19 0.103,22 3.778,23 0.303,24 1,25 113.051,26 2,27 2,28 -0.155,30 5.844,31 1.528,32 8.915,33 4.253,34 8.232,35 8.232,36 2.389,37 1,38 -0.018,39 2,40 5.9,41 0.469,42 3.951,43 3.951,44 0.419,45 3.731,48 5.93,49 2.375,51 2.708,52 3.753,53 7.688,54 7.688,55 -0.061,56 2,57 1,58 2.819,59 -0.074,60 1.043,61 5.554,62 4.745}
{0 CHEMBL450327,1 1,2 1,11 124.423,13 1,14 1,17 3,18 1.658,19 -0.116,20 5,21 1,22 3.937,23 0.167,24 2,25 74.163,26 7,27 5,28 0.121,29 2,30 6.203,31 1.484,32 8.922,33 4.383,34 9.795,35 9.795,36 2.852,37 3,38 -0.111,39 4,40 6.4,41 0.694,42 4.092,43 4.092,44 0.545,45 3.806,48 6.421,49 2.105,51 2.879,52 3.931,53 8.687,54 8.687,55 0.039,58 3.466,59 0.388,60 1.242,61 6.593,62 7.721}
{0 CHEMBL70254,3 1,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 75.81,12 1,15 1,16 3,17 2,18 1.572,19 -0.046,20 3,21 3,22 3.8,23 0.188,24 1,25 93.883,26 5,27 3,28 0.153,29 1,30 5.545,31 1.498,32 9.255,33 4.159,34 9.527,35 9.527,36 2.737,38 -0.147,39 3,40 7.1,41 0.473,42 3.636,43 3.636,44 0.442,45 3.568,48 6.361,49 2.377,51 2.789,52 3.856,53 7.361,54 7.361,55 0.19,58 3.466,59 0.365,60 1.167,61 6.409,62 5.208}
{0 CHEMBL70476,1 1,2 1,11 124.423,13 1,14 1,17 6,18 1.686,19 -0.028,20 6,21 2,22 3.939,23 0.205,24 2,25 74.163,26 6,27 6,28 -0.006,29 2,30 6.367,31 1.506,32 8.905,33 4.387,34 9.909,35 9.909,36 2.852,37 4,38 -0.109,39 3,40 8.9,41 0.525,42 4.094,43 4.094,44 0.496,45 3.807,48 6.487,49 2.612,51 2.891,52 3.945,53 9.439,54 9.439,55 -0.034,58 3.73,59 0.433,60 1.359,61 6.708,62 7.959}
{0 CHEMBL70591,1 1,2 1,11 86.518,13 1,14 1,17 3,18 1.701,19 -0.19,20 3,21 1,22 3.945,23 0.169,24 2,25 74.163,26 6,27 5,28 0.043,29 2,30 6.36,31 1.538,32 8.703,33 4.385,34 9.911,35 9.911,36 2.951,37 2,38 -0.143,39 5,40 8.3,41 0.517,42 4.092,43 4.092,44 0.577,45 3.807,48 6.528,49 2.612,51 2.87,52 3.938,53 9.257,54 9.257,55 -0.013,58 3.466,59 0.584,60 1.087,61 6.502,62 7.194}
{0 CHEMBL72058,3 1,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 3,17 2,18 1.61,19 -0.15,20 3,21 5,22 3.866,23 0.26,24 1,25 138.196,26 3,27 5,28 0.088,29 1,30 6.36,31 1.52,32 9.312,33 4.399,34 10.247,35 10.247,36 2.886,38 -0.092,39 3,40 6.3,41 0.406,42 4.096,43 4.096,44 0.435,45 3.799,48 6.566,49 2.377,51 2.944,52 4.024,53 9.509,54 9.509,55 0.033,58 3.716,59 0.364,60 1.259,61 6.702,62 5.523}
{0 CHEMBL72063,3 3,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 72.141,12 1,15 2,16 1,17 3,18 1.619,19 -0.088,20 2,21 1,22 3.808,23 0.273,24 2,25 138.196,26 5,27 11,28 0.164,30 6.421,31 1.532,32 9.549,33 4.384,34 10.163,35 10.163,36 3.019,37 2,38 -0.174,39 3,40 4.8,41 0.581,42 4.093,43 4.093,44 0.433,45 3.768,48 6.449,49 2.375,51 2.928,52 4.073,53 9.801,54 9.801,55 0.103,56 2,57 1,58 4.309,59 0.304,60 1.295,61 6.931,62 5.602}
{0 CHEMBL72064,1 1,2 1,11 124.423,13 1,14 1,17 5,18 1.674,19 -0.151,20 5,21 5,22 3.976,23 0.155,24 2,25 99.307,26 4,27 5,28 -0.018,29 2,30 6.366,31 1.496,32 8.861,33 4.399,34 10.291,35 10.291,36 2.852,37 2,38 -0.111,39 4,40 8.5,41 0.538,42 4.096,43 4.096,44 0.54,45 3.808,48 6.579,49 2.109,51 2.945,52 4.028,53 9.545,54 9.545,55 -0.038,58 3.743,59 1.065,60 1.292,61 6.647,62 8.097}
{0 CHEMBL72079,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 2,16 1,17 2,18 1.605,19 -0.077,20 1,21 1,22 3.808,23 0.216,24 1,25 113.051,26 4,27 5,28 0.066,30 6.158,31 1.527,32 9.263,33 4.383,34 9.792,35 9.792,36 2.687,38 -0.091,39 3,40 4.9,41 0.5,42 4.092,43 4.092,44 0.477,45 3.747,48 6.42,49 2.375,51 2.878,52 3.93,53 8.462,54 8.462,55 0.058,58 3.466,59 -0.18,60 1.236,61 6.534,62 4.921}
{0 CHEMBL72089,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 3,17 2,18 1.59,19 -0.003,20 3,21 1,22 3.808,23 0.259,24 1,25 113.051,26 4,27 5,28 0.137,30 5.963,31 1.503,32 9.298,33 4.38,34 9.759,35 9.759,36 2.772,38 -0.142,39 2,40 4.5,41 0.448,42 4.091,43 4.091,44 0.438,45 3.741,48 6.406,49 2.375,51 2.871,52 3.922,53 8.082,54 8.082,55 0.104,58 3.466,59 -0.218,60 1.176,61 6.503,62 4.745}
{0 CHEMBL72152,1 1,2 1,11 124.423,13 1,14 1,17 5,18 1.674,19 -0.19,20 5,21 5,22 3.976,23 0.192,24 2,25 99.307,26 4,27 5,28 0.001,29 2,30 6.367,31 1.495,32 8.907,33 4.399,34 10.305,35 10.305,36 2.9,37 2,38 -0.07,39 4,40 8,41 0.481,42 4.096,43 4.096,44 0.503,45 3.808,48 6.582,49 2.109,51 2.954,52 4.033,53 9.55,54 9.55,55 -0.037,58 3.743,59 1.032,60 1.266,61 6.661,62 8.046}
{0 CHEMBL72221,3 3,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 91.094,12 1,15 2,16 2,17 2,18 1.595,19 -0.047,20 2,21 1,22 3.808,23 0.256,24 1,25 113.051,26 4,27 5,28 0.11,30 6.157,31 1.522,32 9.279,33 4.383,34 9.792,35 9.792,36 2.687,38 -0.111,39 3,40 4.9,41 0.449,42 4.092,43 4.092,44 0.445,45 3.747,48 6.419,49 2.375,51 2.878,52 3.93,53 8.453,54 8.453,55 0.091,58 3.466,59 -0.198,60 1.211,61 6.509,62 4.569}
{0 CHEMBL72264,3 3,4 5,5 1,6 1,7 1,8 1,9 1,10 1,11 110.046,12 1,15 2,16 4,17 2,18 1.605,19 -0.016,20 4,21 1,22 3.809,23 0.25,24 1,25 113.051,26 5,27 5,28 0.111,30 6.384,31 1.531,32 9.492,33 4.395,34 10.038,35 10.038,36 2.83,38 -0.125,39 3,40 4.3,41 0.434,42 4.177,43 4.177,44 0.433,45 3.749,48 6.52,49 2.375,51 2.92,52 3.961,53 9.631,54 9.631,55 0.088,58 3.725,59 -0.268,60 1.282,61 6.612,62 5.796}
{0 CHEMBL72267,1 1,2 1,11 114.947,13 1,14 1,17 3,18 1.695,19 -0.142,20 5,21 1,22 3.937,23 0.203,24 2,25 74.163,26 6,27 11,28 0.197,29 2,30 6.355,31 1.512,32 8.916,33 4.389,34 9.807,35 9.807,36 3.02,37 3,38 -0.083,39 4,40 8.9,41 0.55,42 4.095,43 4.095,44 0.505,45 3.815,48 6.427,49 2.612,51 2.881,52 3.939,53 9.468,54 9.468,55 0.142,58 3.744,59 0.441,60 1.332,61 6.841,62 8.046}
{0 CHEMBL72471,1 1,2 1,11 147.044,13 1,14 1,17 3,18 1.637,19 -0.089,20 8,21 3,22 3.808,23 0.122,24 2,25 54.995,26 6,27 3,28 0.053,29 2,30 6.365,31 1.484,32 9.01,33 4.399,34 10.132,35 10.132,36 2.853,37 2,38 -0.063,39 4,40 8,41 0.493,42 4.096,43 4.096,44 0.483,45 3.679,48 6.496,49 2.11,51 2.953,52 3.996,53 9.546,54 9.546,55 0.023,58 3.743,59 0.933,60 1.217,61 6.413,62 8}
{0 CHEMBL72485,1 1,2 1,11 124.423,13 1,14 1,17 5,18 1.675,19 -0.163,20 5,21 5,22 3.976,23 0.18,24 2,25 99.307,26 4,27 5,28 0.004,29 2,30 6.366,31 1.496,32 8.884,33 4.399,34 10.291,35 10.291,36 2.894,37 2,38 -0.112,39 5,40 8.5,41 0.52,42 4.096,43 4.096,44 0.524,45 3.808,48 6.579,49 2.109,51 2.945,52 4.028,53 9.545,54 9.545,55 -0.024,58 3.743,59 1.065,60 1.265,61 6.633,62 8.155}
{0 CHEMBL72583,3 1,4 2,5 1,6 1,7 1,8 1,9 1,10 1,11 81.617,12 1,15 1,16 3,17 2,18 1.615,19 -0.121,20 3,21 5,22 3.865,23 0.25,24 1,25 138.196,26 3,27 5,28 0.087,29 1,30 6.358,31 1.521,32 9.284,33 4.399,34 10.234,35 10.234,36 2.882,38 -0.14,39 4,40 6.7,41 0.446,42 4.096,43 4.096,44 0.455,45 3.799,48 6.563,49 2.377,51 2.937,52 4.019,53 9.501,54 9.501,55 0.039,58 3.718,59 0.399,60 1.258,61 6.675,62 5.569}
{0 CHEMBL72612,1 1,2 1,11 124.423,13 1,14 1,17 5,18 1.669,19 -0.128,20 5,21 5,22 3.976,23 0.193,24 2,25 99.307,26 4,27 5,28 -0.047,29 2,30 6.366,31 1.496,32 8.897,33 4.399,34 10.291,35 10.291,36 2.852,37 2,38 -0.112,39 5,40 8,41 0.481,42 4.096,43 4.096,44 0.502,45 3.808,48 6.579,49 2.109,51 2.946,52 4.028,53 9.545,54 9.545,55 -0.076,58 3.743,59 1.032,60 1.262,61 6.689,62 8}
{0 CHEMBL72619,1 1,2 1,11 118.616,13 1,14 1,17 3,18 1.639,19 -0.12,20 7,21 3,22 3.808,23 0.131,24 2,25 54.995,26 6,27 3,28 0.117,29 2,30 5.6,31 1.474,32 8.884,33 4.169,34 9.564,35 9.564,36 2.852,37 2,38 -0.111,39 4,40 9.1,41 0.532,42 3.636,43 3.636,44 0.496,45 3.676,48 6.368,49 2.11,51 2.812,52 3.866,53 7.435,54 7.435,55 0.134,58 3.466,59 1.055,60 1.145,61 6.371,62 7.721}
{0 CHEMBL72623,3 3,4 6,5 1,6 1,7 1,8 1,9 1,10 1,11 62.665,12 1,15 2,16 2,17 2,18 1.631,19 -0.14,20 2,21 1,22 3.809,23 0.283,24 1,25 113.051,26 6,27 5,28 0.12,30 6.36,31 1.532,32 9.462,33 4.387,34 9.907,35 9.907,36 2.97,38 -0.081,39 3,40 4,41 0.414,42 4.094,43 4.094,44 0.405,45 3.75,48 6.495,49 2.375,51 2.903,52 3.952,53 9.334,54 9.334,55 0.086,58 3.73,59 -0.252,60 1.188,61 6.689,62 5.222}
{0 CHEMBL72671,3 3,4 4,5 1,6 2,7 1,8 2,9 2,10 3,11 81.617,12 2,15 2,16 4,17 2,18 1.622,19 -0.079,20 4,21 1,22 3.808,23 0.266,24 1,25 181.789,26 4,27 5,28 0.026,29 3,30 6.181,31 1.541,32 18.394,33 4.383,34 9.796,35 9.796,36 2.774,37 2,38 -0.107,39 3,40 4.5,41 0.44,42 4.093,43 4.093,44 0.437,45 3.748,48 6.421,49 2.375,51 2.883,52 3.934,53 8.669,54 8.669,55 0.02,56 1,57 2,58 3.705,59 0.388,60 1.299,61 6.585,62 5.678}
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{0 CHEMBL72730,3 1,4 3,5 1,6 1,7 1,8 1,9 1,10 1,11 66.334,12 1,15 1,16 3,17 2,18 1.592,19 0.004,20 3,21 3,22 3.8,23 0.156,24 1,25 93.883,26 4,27 3,28 0.044,29 1,30 6.068,31 1.513,32 9.236,33 4.264,34 9.544,35 9.544,36 2.776,38 -0.161,39 3,40 7.1,41 0.52,42 3.89,43 3.89,44 0.484,45 3.575,48 6.363,49 2.377,51 2.803,52 3.876,53 8.726,54 8.726,55 0.066,58 3.716,59 0.377,60 1.2,61 6.49,62 5.187}
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{0 CHEMBL75386,3 2,4 4,5 1,6 1,7 1,8 1,9 1,10 1,11 72.141,12 1,15 2,16 3,17 2,18 1.632,20 3,21 1,22 3.809,23 0.253,24 1,25 113.051,26 4,27 5,28 0.084,30 6.274,31 1.528,32 9.344,33 4.385,34 9.825,35 9.825,36 2.831,38 -0.159,39 2,40 4.9,41 0.502,42 4.093,43 4.093,44 0.459,45 3.75,48 6.436,49 2.375,51 2.88,52 3.936,53 8.911,54 8.911,55 0.038,58 3.72,59 -0.162,60 1.207,61 6.619,62 5.469}
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{0 CHEMBL88300,11 135.927,17 3,18 1.588,19 0.18,20 6,22 3.808,23 0.173,24 3,25 148.157,26 5,27 1,28 -0.147,29 2,30 6.077,31 1.518,33 4.296,34 9.397,35 9.397,36 3.256,37 1,38 0.032,39 7,40 8.5,41 0.474,42 4.137,43 4.137,44 0.545,45 3.769,46 7.481,47 4.06,48 6.272,49 1.924,50 1.072,51 2.862,52 3.888,53 8.722,54 8.722,55 -0.186,58 4.245,59 1.578,60 1.193,61 6.4,62 4.456}
{0 CHEMBL88400,11 107.499,17 3,18 1.594,19 0.152,20 3,22 3.808,23 0.18,24 3,25 148.157,26 4,27 1,28 -0.155,29 2,30 5.883,31 1.512,33 4.141,34 8.877,35 8.877,36 3.256,37 1,38 0.022,39 7,40 9.4,41 0.497,42 3.723,43 3.723,44 0.552,45 3.769,46 7.439,47 4.04,48 6.114,49 1.924,50 1.069,51 2.795,52 3.849,53 8.187,54 8.187,55 -0.205,58 4.156,59 1.693,60 1.068,61 6.316,62 4.796}
{0 CHEMBL88530,11 91.094,14 2,17 3,18 1.591,19 0.072,20 7,21 2,22 3.819,23 0.183,24 3,25 173.301,26 6,27 3,28 -0.11,29 2,30 5.893,31 1.509,33 4.144,34 9.015,35 9.015,36 3.165,37 1,38 0.005,39 9,40 10,41 0.426,42 3.723,43 3.723,44 0.528,45 3.774,46 7.417,47 4.033,48 6.139,49 1.926,50 1.048,51 2.852,52 3.893,53 8.226,54 8.226,55 -0.183,58 4.562,59 2.383,60 1.175,61 6.569,62 5.398}
{0 CHEMBL88655,11 107.499,17 4,18 1.616,19 0.077,20 4,22 3.808,23 0.207,24 3,25 148.157,26 3,27 1,28 -0.158,29 4,30 5.932,31 1.521,33 4.213,34 8.896,35 8.896,36 3.256,37 3,38 0.033,39 6,40 10.9,41 0.466,42 3.886,43 3.886,44 0.494,45 3.775,46 7.381,47 4.018,48 6.118,49 1.984,50 1.027,51 2.805,52 3.855,53 8.268,54 8.268,55 -0.2,58 4.172,59 1.69,60 1.237,61 6.369,62 4.921}
{0 CHEMBL88872,11 107.499,17 4,18 1.589,19 0.103,20 5,22 3.808,23 0.174,24 3,25 178.006,26 4,27 1,28 -0.158,29 4,30 5.883,31 1.509,33 4.141,34 8.878,35 8.878,36 3.256,37 2,38 0.059,39 6,40 10,41 0.485,42 3.723,43 3.723,44 0.538,45 3.769,46 7.432,47 4.039,48 6.114,49 1.924,50 1.053,51 2.798,52 3.85,53 8.188,54 8.188,55 -0.182,58 4.395,59 2.383,60 1.182,61 6.424,62 4.796}
{0 CHEMBL88878,11 126.451,17 3,18 1.592,19 0.169,20 5,22 3.808,23 0.184,24 3,25 148.157,26 5,27 1,28 -0.086,29 3,30 6.123,31 1.527,33 4.453,34 10.546,35 10.546,36 3.257,37 2,38 0.012,39 7,40 9,41 0.573,42 4.279,43 4.279,44 0.534,45 3.769,46 7.507,47 4.073,48 6.638,49 1.924,50 1.072,51 2.948,52 4.008,53 8.898,54 8.898,55 -0.155,58 4.653,59 1.529,60 1.232,61 6.555,62 4.367}
{0 CHEMBL88892,11 107.499,17 3,18 1.594,19 0.096,20 3,22 3.808,23 0.143,24 3,25 148.157,26 4,27 1,28 -0.147,29 2,30 5.883,31 1.512,33 4.141,34 8.877,35 8.877,36 2.929,37 1,38 0.024,39 6,40 9.4,41 0.523,42 3.723,43 3.723,44 0.558,45 3.769,46 7.396,47 4.022,48 6.114,49 1.924,50 1.046,51 2.796,52 3.849,53 8.187,54 8.187,55 -0.181,58 4.156,59 1.693,60 1.145,61 6.338,62 4.678}
{0 CHEMBL88905,11 107.499,17 3,18 1.58,19 0.004,20 4,22 4.455,23 0.343,24 3,25 148.157,26 4,27 1,28 -0.14,29 2,30 6.114,31 1.542,33 4.411,34 11.63,35 11.63,36 3.252,37 1,38 0.037,39 6,40 8.9,41 0.412,42 3.744,43 3.744,44 0.451,45 3.808,46 7.329,47 3.997,48 7.099,49 1.984,50 0.994,51 2.856,52 4.132,53 8.877,54 8.877,55 -0.158,58 4.472,59 1.66,60 1.217,61 6.403,62 5.046}
{0 CHEMBL88983,11 91.094,14 2,17 3,18 1.593,19 -0.016,20 6,21 2,22 3.819,23 0.182,24 3,25 173.301,26 6,27 3,28 -0.066,29 2,30 5.894,31 1.508,33 4.144,34 9.017,35 9.017,36 3.162,37 1,38 0.008,39 9,40 10,41 0.426,42 3.723,43 3.723,44 0.53,45 3.774,46 7.419,47 4.034,48 6.14,49 1.926,50 1.048,51 2.854,52 3.895,53 8.228,54 8.228,55 -0.145,58 4.194,59 2.383,60 1.179,61 6.541,62 5.155}
{0 CHEMBL89314,11 116.975,14 1,17 3,18 1.588,19 0.195,20 5,21 1,22 3.808,23 0.166,24 3,25 176.713,26 4,27 2,28 -0.145,29 2,30 6.077,31 1.518,33 4.296,34 9.397,35 9.397,36 3.256,37 1,38 0.045,39 6,40 10.3,41 0.515,42 4.137,43 4.137,44 0.558,45 3.769,46 11.678,47 4.055,48 6.272,49 1.924,50 1.067,51 2.849,52 3.884,53 8.722,54 8.722,55 -0.168,58 4.245,59 1.605,60 1.203,61 6.415,62 4.444}
{0 CHEMBL90377,3 3,4 4,6 2,8 1,9 1,10 2,11 84.513,13 1,14 2,15 3,16 1,17 4,18 1.576,19 0.18,20 4,21 3,22 3.888,23 0.094,24 4,25 169.511,26 5,28 -0.136,29 4,30 6.632,31 1.497,32 11.257,33 4.216,34 10.56,35 10.56,36 3.275,37 2,38 -0.019,39 8,40 5.7,41 0.565,42 3.435,43 3.435,44 0.515,45 3.727,48 6.638,49 1.99,51 2.987,52 4.064,53 10.532,54 10.532,55 -0.152,58 4.471,59 1.442,60 1.019,61 6.998,62 7.046}
{0 CHEMBL90908,11 116.975,17 3,18 1.581,19 0.173,20 4,22 3.808,23 0.176,24 3,25 148.157,26 4,27 1,28 -0.146,29 2,30 5.883,31 1.51,33 4.141,34 8.876,35 8.876,36 2.929,37 1,38 0.024,39 6,40 9.4,41 0.485,42 3.723,43 3.723,44 0.554,45 3.769,46 7.434,47 4.037,48 6.114,49 1.924,50 1.072,51 2.794,52 3.848,53 8.187,54 8.187,55 -0.192,58 3.665,59 1.694,60 1.121,61 6.311,62 4.824}
{0 CHEMBL91039,11 69.594,17 3,18 1.672,19 0.293,20 3,22 3.809,23 0.041,24 3,25 148.157,26 2,27 1,28 -0.104,29 2,30 6.117,31 1.532,33 4.395,34 10.107,35 10.107,36 3.047,37 1,38 0.022,39 4,40 9.4,41 0.627,42 4.087,43 4.087,44 0.642,45 3.77,46 7.206,47 3.949,48 6.585,49 1.924,50 0.919,51 2.859,52 3.953,53 8.854,54 8.854,55 -0.115,58 4.657,59 1.686,60 1.278,61 6.679,62 5.301}
{0 CHEMBL91661,11 135.927,17 3,18 1.586,19 0.209,20 5,22 3.808,23 0.174,24 3,25 148.157,26 5,27 1,28 -0.199,29 2,30 6.099,31 1.519,33 4.339,34 9.135,35 9.135,36 3.239,37 1,38 0.022,39 8,40 8.5,41 0.474,42 4.235,43 4.235,44 0.543,45 3.769,46 7.475,47 4.057,48 6.164,49 1.924,50 1.072,51 2.861,52 3.879,53 8.829,54 8.829,55 -0.261,58 4.412,59 1.578,60 1.183,61 6.44,62 4.398}
{0 CHEMBL92254,11 107.499,17 3,18 1.586,19 0.179,20 4,22 3.808,23 0.189,24 3,25 148.157,26 4,27 1,28 -0.229,29 2,30 5.883,31 1.512,33 4.141,34 8.877,35 8.877,36 2.93,37 1,38 0.006,39 7,40 8.9,41 0.473,42 3.723,43 3.723,44 0.539,45 3.769,46 7.446,47 4.043,48 6.114,49 1.924,50 1.073,51 2.797,52 3.849,53 8.187,54 8.187,55 -0.289,58 4.156,59 1.663,60 1.115,61 6.399,62 4.824}