@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL309

@attribute molecule_id {CHEMBL103189,CHEMBL103529,CHEMBL103785,CHEMBL104355,CHEMBL104681,CHEMBL106082,CHEMBL106344,CHEMBL106348,CHEMBL106782,CHEMBL106932,CHEMBL106936,CHEMBL107254,CHEMBL107673,CHEMBL107892,CHEMBL108163,CHEMBL109068,CHEMBL109120,CHEMBL109593,CHEMBL109597,CHEMBL109647,CHEMBL109727,CHEMBL109815,CHEMBL109866,CHEMBL109985,CHEMBL11081,CHEMBL110845,CHEMBL111120,CHEMBL111123,CHEMBL111224,CHEMBL111229,CHEMBL111369,CHEMBL111615,CHEMBL111679,CHEMBL112244,CHEMBL1123,CHEMBL115403,CHEMBL115642,CHEMBL115681,CHEMBL115807,CHEMBL116039,CHEMBL116172,CHEMBL1162964,CHEMBL116404,CHEMBL116777,CHEMBL116781,CHEMBL1169543,CHEMBL117351,CHEMBL117414,CHEMBL117797,CHEMBL117817,CHEMBL118240,CHEMBL118292,CHEMBL118391,CHEMBL118700,CHEMBL118949,CHEMBL119131,CHEMBL119168,CHEMBL119294,CHEMBL119508,CHEMBL119553,CHEMBL119613,CHEMBL119615,CHEMBL119664,CHEMBL119985,CHEMBL1201069,CHEMBL1201203,CHEMBL1201994,CHEMBL1201995,CHEMBL1201996,CHEMBL1201997,CHEMBL1201998,CHEMBL1202000,CHEMBL1202001,CHEMBL1202002,CHEMBL1202003,CHEMBL1202004,CHEMBL120706,CHEMBL1231,CHEMBL12587,CHEMBL127587,CHEMBL12980,CHEMBL131865,CHEMBL1346,CHEMBL134692,CHEMBL1382,CHEMBL1398637,CHEMBL14,CHEMBL147585,CHEMBL154087,CHEMBL158589,CHEMBL159189,CHEMBL159237,CHEMBL160666,CHEMBL160755,CHEMBL1609153,CHEMBL1624037,CHEMBL163661,CHEMBL163901,CHEMBL165220,CHEMBL166736,CHEMBL167335,CHEMBL167932,CHEMBL168329,CHEMBL17045,CHEMBL17120,CHEMBL17155,CHEMBL17162,CHEMBL17213,CHEMBL17228,CHEMBL1734,CHEMBL17460,CHEMBL17519,CHEMBL176012,CHEMBL176228,CHEMBL176400,CHEMBL17671,CHEMBL17709,CHEMBL177259,CHEMBL178323,CHEMBL1788199,CHEMBL1788286,CHEMBL190459,CHEMBL190815,CHEMBL1916224,CHEMBL1916225,CHEMBL1916226,CHEMBL1916227,CHEMBL1916228,CHEMBL1916229,CHEMBL1916230,CHEMBL1916231,CHEMBL1916232,CHEMBL1916233,CHEMBL1916234,CHEMBL1916235,CHEMBL192061,CHEMBL192065,CHEMBL192083,CHEMBL192337,CHEMBL192485,CHEMBL192537,CHEMBL192885,CHEMBL194216,CHEMBL194628,CHEMBL194870,CHEMBL195169,CHEMBL196481,CHEMBL197588,CHEMBL197717,CHEMBL198065,CHEMBL198669,CHEMBL2057417,CHEMBL2111621,CHEMBL2111842,CHEMBL2112217,CHEMBL2112418,CHEMBL2112432,CHEMBL2112938,CHEMBL2112939,CHEMBL2112940,CHEMBL2112942,CHEMBL2114395,CHEMBL2114396,CHEMBL2114425,CHEMBL2114426,CHEMBL2114427,CHEMBL2114430,CHEMBL2115341,CHEMBL2115342,CHEMBL2115359,CHEMBL2115360,CHEMBL2115361,CHEMBL2115362,CHEMBL2115494,CHEMBL215180,CHEMBL21536,CHEMBL21812,CHEMBL21823,CHEMBL21905,CHEMBL21942,CHEMBL22071,CHEMBL22278,CHEMBL22829,CHEMBL22923,CHEMBL22962,CHEMBL2313377,CHEMBL2315675,CHEMBL2315676,CHEMBL2315680,CHEMBL2321893,CHEMBL2323441,CHEMBL2323442,CHEMBL2323443,CHEMBL2323444,CHEMBL2323445,CHEMBL2323446,CHEMBL2323447,CHEMBL2332280,CHEMBL23957,CHEMBL248614,CHEMBL248616,CHEMBL248809,CHEMBL248811,CHEMBL249005,CHEMBL249006,CHEMBL249007,CHEMBL249204,CHEMBL249205,CHEMBL249206,CHEMBL249830,CHEMBL250030,CHEMBL250031,CHEMBL250203,CHEMBL250834,CHEMBL25334,CHEMBL253978,CHEMBL255169,CHEMBL255523,CHEMBL25649,CHEMBL26505,CHEMBL265256,CHEMBL265521,CHEMBL26932,CHEMBL271704,CHEMBL27384,CHEMBL274329,CHEMBL275104,CHEMBL276282,CHEMBL27673,CHEMBL276771,CHEMBL277078,CHEMBL277642,CHEMBL278618,CHEMBL278701,CHEMBL279135,CHEMBL279528,CHEMBL279712,CHEMBL28033,CHEMBL282433,CHEMBL284208,CHEMBL285803,CHEMBL288285,CHEMBL288482,CHEMBL290675,CHEMBL291351,CHEMBL291872,CHEMBL292857,CHEMBL292911,CHEMBL293927,CHEMBL293982,CHEMBL294082,CHEMBL294273,CHEMBL294470,CHEMBL294919,CHEMBL295214,CHEMBL296317,CHEMBL296365,CHEMBL296405,CHEMBL296633,CHEMBL296895,CHEMBL296988,CHEMBL297224,CHEMBL297276,CHEMBL297683,CHEMBL297818,CHEMBL298078,CHEMBL298085,CHEMBL29835,CHEMBL299142,CHEMBL299344,CHEMBL300660,CHEMBL302544,CHEMBL302557,CHEMBL302604,CHEMBL302923,CHEMBL302995,CHEMBL303360,CHEMBL303622,CHEMBL303678,CHEMBL303684,CHEMBL303876,CHEMBL304109,CHEMBL304112,CHEMBL304247,CHEMBL304391,CHEMBL304582,CHEMBL304599,CHEMBL305197,CHEMBL305403,CHEMBL305501,CHEMBL306182,CHEMBL306201,CHEMBL306875,CHEMBL308650,CHEMBL308893,CHEMBL310310,CHEMBL310852,CHEMBL313227,CHEMBL315191,CHEMBL316282,CHEMBL316309,CHEMBL316973,CHEMBL317757,CHEMBL318316,CHEMBL318517,CHEMBL318849,CHEMBL320121,CHEMBL320291,CHEMBL321041,CHEMBL321214,CHEMBL321605,CHEMBL321808,CHEMBL321842,CHEMBL322293,CHEMBL322342,CHEMBL322378,CHEMBL322555,CHEMBL323850,CHEMBL324116,CHEMBL324484,CHEMBL324725,CHEMBL324832,CHEMBL325284,CHEMBL325451,CHEMBL325473,CHEMBL326057,CHEMBL326358,CHEMBL326561,CHEMBL326990,CHEMBL327063,CHEMBL327363,CHEMBL328866,CHEMBL329000,CHEMBL331136,CHEMBL331214,CHEMBL331556,CHEMBL331806,CHEMBL331915,CHEMBL332242,CHEMBL332702,CHEMBL332703,CHEMBL332772,CHEMBL333107,CHEMBL334055,CHEMBL334131,CHEMBL335115,CHEMBL345233,CHEMBL346049,CHEMBL350332,CHEMBL353023,CHEMBL360491,CHEMBL362438,CHEMBL363865,CHEMBL36583,CHEMBL367436,CHEMBL368109,CHEMBL368190,CHEMBL368568,CHEMBL368792,CHEMBL370757,CHEMBL371293,CHEMBL37132,CHEMBL372462,CHEMBL372983,CHEMBL37372,CHEMBL376897,CHEMBL37966,CHEMBL38085,CHEMBL38441,CHEMBL38634,CHEMBL38697,CHEMBL38904,CHEMBL39067,CHEMBL39068,CHEMBL39284,CHEMBL39342,CHEMBL39900,CHEMBL400167,CHEMBL400953,CHEMBL401154,CHEMBL40121,CHEMBL40554,CHEMBL407678,CHEMBL407975,CHEMBL410928,CHEMBL41313,CHEMBL413966,CHEMBL415037,CHEMBL415038,CHEMBL416723,CHEMBL416974,CHEMBL417560,CHEMBL41779,CHEMBL418189,CHEMBL41830,CHEMBL418491,CHEMBL419953,CHEMBL42,CHEMBL420739,CHEMBL422053,CHEMBL422407,CHEMBL424832,CHEMBL432886,CHEMBL432970,CHEMBL43383,CHEMBL43398,CHEMBL437781,CHEMBL439867,CHEMBL442014,CHEMBL442206,CHEMBL44773,CHEMBL44838,CHEMBL45983,CHEMBL46,CHEMBL46315,CHEMBL46390,CHEMBL466253,CHEMBL47575,CHEMBL47650,CHEMBL48980,CHEMBL49525,CHEMBL49576,CHEMBL49721,CHEMBL50176,CHEMBL503735,CHEMBL50831,CHEMBL50898,CHEMBL517712,CHEMBL522460,CHEMBL523685,CHEMBL52440,CHEMBL538266,CHEMBL54,CHEMBL540013,CHEMBL540136,CHEMBL540310,CHEMBL541284,CHEMBL541666,CHEMBL542883,CHEMBL542914,CHEMBL542915,CHEMBL543382,CHEMBL544107,CHEMBL544759,CHEMBL544993,CHEMBL545506,CHEMBL549577,CHEMBL553066,CHEMBL553520,CHEMBL553562,CHEMBL553755,CHEMBL553783,CHEMBL553865,CHEMBL553894,CHEMBL555955,CHEMBL558910,CHEMBL56734,CHEMBL59085,CHEMBL59587,CHEMBL59862,CHEMBL60101,CHEMBL60331,CHEMBL60374,CHEMBL60419,CHEMBL60479,CHEMBL60542,CHEMBL606901,CHEMBL606902,CHEMBL606903,CHEMBL606904,CHEMBL606962,CHEMBL606963,CHEMBL60777,CHEMBL60833,CHEMBL611494,CHEMBL61946,CHEMBL63452,CHEMBL64000,CHEMBL64029,CHEMBL64788,CHEMBL66177,CHEMBL66914,CHEMBL67381,CHEMBL67532,CHEMBL68292,CHEMBL68446,CHEMBL68709,CHEMBL68771,CHEMBL69287,CHEMBL69458,CHEMBL69620,CHEMBL69796,CHEMBL70003,CHEMBL70082,CHEMBL70133,CHEMBL70154,CHEMBL7303,CHEMBL74300,CHEMBL75358,CHEMBL75380,CHEMBL7634,CHEMBL76897,CHEMBL81878,CHEMBL8510,CHEMBL8610,CHEMBL88578,CHEMBL90409,CHEMBL95,CHEMBL97765,CHEMBL978,CHEMBL99618,CHEMBL9967}
@attribute CATS2D_01_LL numeric
@attribute CATS2D_03_AL numeric
@attribute ATSC1m numeric
@attribute CATS2D_02_LL numeric
@attribute Eig15_EA.bo. numeric
@attribute Eig15_AEA.dm. numeric
@attribute SM13_AEA.ed. numeric
@attribute SpMax1_Bh.v. numeric
@attribute SM14_AEA.ed. numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_06_LL numeric
@attribute CATS2D_05_LL numeric
@attribute P_VSA_e_1 numeric
@attribute P_VSA_m_1 numeric
@attribute P_VSA_s_2 numeric
@attribute P_VSA_v_1 numeric
@attribute SM07_EA.ed. numeric
@attribute SM06_EA.ed. numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_02_AL numeric
@attribute SM08_EA.ed. numeric
@attribute SM15_AEA.ed. numeric
@attribute SM05_AEA.ed. numeric
@attribute ATSC1s numeric
@attribute SpMin1_Bh.m. numeric
@attribute SM13_EA.ed. numeric
@attribute SM14_EA.ed. numeric
@attribute SM15_EA.ed. numeric
@attribute Eig15_EA.ri. numeric
@attribute ATSC6p numeric
@attribute MWC07 numeric
@attribute SM08_EA.ri. numeric
@attribute nCIR numeric
@attribute X1v numeric
@attribute SM10_EA.ri. numeric
@attribute ATS2p numeric
@attribute MWC08 numeric
@attribute Eig01_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SpMax_EA.ed. numeric
@attribute X5v numeric
@attribute SM09_EA.ed. numeric
@attribute SM10_EA.ed. numeric
@attribute ATSC5m numeric
@attribute MWC09 numeric
@attribute SM11_EA.ed. numeric
@attribute SM12_EA.ed. numeric
@attribute X4sol numeric
@attribute SM06_EA numeric
@attribute SM06_AEA.ed. numeric
@attribute ATS5p numeric
@attribute MWC06 numeric
@attribute SM13_EA numeric
@attribute SM07_EA.ri. numeric
@attribute SM14_EA.ri. numeric
@attribute SpMin2_Bh.v. numeric
@attribute SM08_AEA.bo. numeric
@attribute ATSC5p numeric
@attribute SM14_EA numeric
@attribute SM15_EA numeric
@attribute SRW10 numeric
@attribute TWC numeric
@attribute SM12_EA.ri. numeric
@attribute ATS5v numeric
@attribute SM13_EA.ri. numeric
@attribute SM15_EA.ri. numeric
@attribute SM05_AEA.bo. numeric
@attribute SM06_AEA.bo. numeric
@attribute ATS6p numeric
@attribute SM07_AEA.ed. numeric
@attribute ATS4v numeric
@attribute Sp numeric
@attribute SpDiam_EA.ed. numeric
@attribute SpMax7_Bh.m. numeric
@attribute SM03_EA.ed. numeric
@attribute ATSC6m numeric
@attribute ZM2Mad numeric
@attribute ATS1m numeric
@attribute TRS numeric
@attribute nC numeric
@attribute ATSC6i numeric
@attribute SM04_EA.ri. numeric
@attribute Eig10_EA numeric
@attribute SM04_AEA.dm. numeric
@attribute SM11_EA.ri. numeric
@attribute SM04_AEA.ed. numeric
@attribute GGI10 numeric
@attribute SRW08 numeric
@attribute Eig01_AEA.ed. numeric
@attribute SpMax_AEA.ed. numeric
@attribute SpMax1_Bh.e. numeric
@attribute Chi1_EA.bo. numeric
@attribute SM09_EA.ri. numeric
@attribute SM02_EA.ed. numeric
@attribute SM04_EA.ed. numeric
@attribute nH numeric
@attribute MWC05 numeric
@attribute nBT numeric
@attribute Eig10_AEA.ri. numeric
@attribute ZM1Mad numeric
@attribute ATS2v numeric
@attribute ATS2e numeric
@attribute Qindex numeric
@attribute ATS7m numeric
@attribute ATS6i numeric
@attribute Eta_C numeric
@attribute SM07_AEA.bo. numeric
@attribute ON1V numeric
@attribute ATSC6v numeric
@attribute ATS3m numeric
@attribute ATS3v numeric
@attribute ATS4p numeric
@attribute ALOGP numeric
@attribute ALOGP2 numeric
@attribute D.Dtr06 numeric
@attribute ATS2m numeric
@attribute ATSC3p numeric
@attribute SpMin4_Bh.e. numeric
@attribute piPC03 numeric
@attribute IDM numeric
@attribute ATS3p numeric
@attribute MPC04 numeric
@attribute SpMax2_Bh.v. numeric
@attribute X3 numeric
@attribute SpMin2_Bh.m. numeric
@attribute ATS4m numeric
@attribute Eig15_EA.ed. numeric
@attribute SM10_AEA.ri. numeric
@attribute SpMin8_Bh.s. numeric
@attribute TIC2 numeric
@attribute BID numeric
@attribute ATSC3i numeric
@attribute ATS6m numeric
@attribute pXC50 numeric

@data
{1 10,2 9,3 11.688,4 8,5 -0.061,6 0.559,7 25.858,8 3.949,9 27.758,10 6,11 11,12 11,13 294.278,14 294.278,15 294.278,16 294.278,17 17.738,18 15.532,19 10,20 9,21 20.26,22 29.663,23 10.978,24 6.534,25 2.131,26 32.393,27 34.854,28 37.309,29 -0.049,30 16.608,31 9.578,32 9.899,33 9,34 11.054,35 12.024,36 4.14,37 10.489,38 11.939,39 11.939,40 11.939,41 4.346,42 22.608,43 25.081,44 48.827,45 11.396,46 27.492,47 29.953,48 10.62,49 8.119,50 12.778,51 4.47,52 8.674,53 15.873,54 8.64,55 16.408,56 2.004,57 12.958,58 17.16,59 17.042,60 18.197,61 10.432,62 12.822,63 14.201,64 4.299,65 15.286,66 17.513,67 8.793,68 10.157,69 4.344,70 14.605,71 4.308,72 37.5,73 19.398,74 3.054,75 7.813,76 48.014,77 216.895,78 3.686,79 31,80 23,81 1.923,82 6.022,83 1.295,84 1.295,85 13.069,86 9.222,87 0.07,88 8.737,89 7.001,90 7.001,91 4.048,92 13.75,93 10.857,94 6.81,95 10.986,96 26,97 7.765,98 59,99 2.268,100 184.907,101 4.063,102 4.705,103 25,104 3.916,105 5.305,106 29.661,107 11.547,108 3.721,109 20.464,110 4.279,111 4.279,112 4.442,113 3.861,114 14.904,115 226.262,116 4.092,117 14.066,118 1.612,119 4.8,120 8.461,121 4.393,122 4.554,123 3.818,124 11.292,125 2,126 4.345,127 -0.13,128 -0.13,129 0.458,130 251.246,131 3.41,132 2.015,133 4.152,134 6.119}
{0 CHEMBL103529,1 10,2 10,3 11.941,4 7,5 -0.061,6 0.53,7 25.858,8 3.942,9 27.758,10 5,11 11,12 12,13 294.278,14 294.278,15 294.278,16 294.278,17 17.738,18 15.532,19 10,20 11,21 20.26,22 29.663,23 10.978,24 6.337,25 2.133,26 32.393,27 34.854,28 37.309,29 -0.049,30 12.769,31 9.578,32 9.959,33 9,34 10.646,35 12.093,36 4.108,37 10.489,38 11.939,39 11.939,40 11.939,41 3.999,42 22.608,43 25.081,44 40.914,45 11.396,46 27.492,47 29.953,48 10.221,49 8.119,50 12.778,51 4.328,52 8.674,53 15.873,54 8.703,55 16.495,56 2.005,57 12.958,58 14.239,59 17.042,60 18.197,61 10.432,62 12.822,63 14.279,64 4.237,65 15.369,66 17.604,67 8.793,68 10.157,69 4.196,70 14.605,71 4.267,72 36.307,73 19.398,74 3.017,75 7.813,76 38.226,77 208.839,78 3.651,79 31,80 23,81 1.717,82 6.058,83 1.295,84 1.295,85 13.144,86 9.222,87 0.07,88 8.737,89 7.001,90 7.001,91 4.05,92 13.75,93 10.926,94 6.81,95 10.986,96 26,97 7.765,98 59,99 2.276,100 173.754,101 4.049,102 4.71,103 25,104 3.871,105 5.329,106 28.137,107 11.547,108 3.721,109 17.911,110 4.218,111 4.255,112 4.354,113 2.962,114 8.77,115 226.262,116 4.043,117 12.596,118 1.61,119 4.8,120 8.461,121 4.334,122 4.554,123 3.816,124 11.292,125 1.995,126 4.233,127 -0.13,128 -0.13,129 0.441,130 251.246,131 3.41,132 1.933,133 3.992,134 5.167}
{0 CHEMBL103785,1 9,2 7,3 13.421,4 7,5 0.426,6 0.77,7 25.852,8 3.938,9 27.752,10 4,11 4,12 5,13 317.82,14 317.82,15 317.82,16 317.82,17 17.73,18 15.522,19 5,20 8,21 20.248,22 29.656,23 10.986,24 7.276,25 2.131,26 32.378,27 34.838,28 37.293,29 0.332,30 12.906,31 9.584,32 9.949,33 9,34 11.353,35 12.076,36 4.158,37 10.485,38 11.928,39 11.928,40 11.928,41 4.045,42 22.597,43 25.068,44 44.301,45 11.384,46 27.479,47 29.938,48 10.547,49 8.129,50 12.781,51 4.355,52 8.687,53 15.856,54 8.694,55 16.471,56 2.012,57 12.961,58 14.393,59 17.024,60 18.177,61 10.443,62 12.808,63 14.258,64 4.251,65 15.347,66 17.58,67 8.808,68 10.168,69 4.187,70 14.606,71 4.302,72 39.074,73 19.383,74 3.148,75 7.813,76 41.733,77 218.615,78 3.717,79 31,80 24,81 1.799,82 6.074,83 1.296,84 1.296,85 13.125,86 9.235,87 0.164,88 8.758,89 6.998,90 6.998,91 4.043,92 14.723,93 10.911,94 6.825,95 10.981,96 29,97 7.788,98 64,99 2.272,100 183.142,101 4.098,102 4.791,103 25,104 3.709,105 5.433,106 30.299,107 11.554,108 3.971,109 19.335,110 4.266,111 4.297,112 4.394,113 2.4,114 5.76,115 266.607,116 4.092,117 13.314,118 1.616,119 4.816,120 8.621,121 4.381,122 4.564,123 3.823,124 11.852,125 2.003,126 4.259,127 0.882,128 0.882,129 0.556,130 280.175,131 3.472,132 2.052,133 3.935,134 6}
{0 CHEMBL104355,1 2,2 5,3 9.002,4 1,5 -1,6 -0.23,7 24.457,8 3.88,9 26.279,10 2,11 2,12 1,13 223.651,14 223.651,15 223.651,16 223.651,17 16.182,18 14.201,19 1,20 3,21 18.559,22 28.106,23 10.304,24 8.623,25 1.989,26 29.792,27 32.076,28 34.346,29 -0.88,30 8.096,31 8.892,32 9.162,33 2,34 8.588,35 11.148,36 3.727,37 9.738,38 9.846,39 9.846,40 9.846,41 1.885,42 20.709,43 23.022,44 24.278,45 10.568,46 25.245,47 27.536,48 6.318,49 7.489,50 12.005,51 3.664,52 8.066,53 14.586,54 7.958,55 15.245,56 1.881,57 12.633,58 7.657,59 15.673,60 16.732,61 9.745,62 11.978,63 13.183,64 3.567,65 14.189,66 16.272,67 8.512,68 9.865,69 3.619,70 13.735,71 3.657,72 28.818,73 16.341,74 2.743,75 7.008,76 27.082,77 161.661,78 3.538,79 11,80 16,81 0.971,82 5.542,83 0.686,84 0.686,85 12.11,86 8.64,87 0.131,88 8.17,89 6.426,90 6.426,91 4.007,92 9.843,93 10.035,94 6.252,95 10.045,96 20,97 7.219,98 45,99 1.611,100 152.293,101 3.669,102 4.4,103 13,104 3.51,105 4.729,106 19.463,107 11.24,108 2.375,109 10.134,110 3.844,111 3.707,112 3.775,113 3.696,114 13.661,115 93.456,116 3.827,117 8.19,118 1.427,119 4.49,120 7.821,121 3.788,122 3.871,123 3.809,124 7.308,125 1.868,126 3.812,127 -2,128 -2,129 0.213,130 199.096,131 3.226,132 1.207,133 3.513,134 5.62}
{0 CHEMBL104681,1 1,2 8,3 8.037,5 -0.794,6 0.711,7 24.962,8 3.913,9 26.802,10 2,11 1,12 1,13 211.88,14 211.88,15 211.88,16 211.88,17 16.664,18 14.638,19 1,20 4,21 19.072,22 28.646,23 10.582,24 15.299,25 1.987,26 30.467,27 32.787,28 35.094,29 -0.597,30 8.101,31 9.105,32 9.453,33 2,34 9.093,35 11.487,36 3.765,37 9.973,38 10.308,39 10.308,40 10.308,41 1.995,42 21.254,43 23.599,44 24.639,45 10.821,46 25.854,47 28.178,48 6.928,49 7.739,50 12.321,51 3.718,52 8.261,53 15.07,54 8.267,55 15.685,56 1.881,57 12.939,58 7.793,59 16.182,60 17.277,61 9.967,62 12.238,63 13.572,64 3.671,65 14.609,66 16.742,67 8.747,68 10.124,69 3.662,70 14.086,71 3.782,72 29.972,73 17.117,74 3.036,75 7.33,76 29.278,77 188.326,78 3.653,79 11,80 16,81 1.067,82 5.728,83 0.833,84 0.833,85 12.487,86 8.881,87 0.144,88 8.358,89 6.557,90 6.557,91 4.055,92 10.81,93 10.375,94 6.466,95 10.382,96 19,97 7.396,98 47,99 1.778,100 174.47,101 3.741,102 4.458,103 15,104 3.691,105 4.817,106 21.724,107 11.523,108 2.443,109 9.786,110 4.025,111 3.807,112 3.84,113 3.591,114 12.892,115 105.704,116 3.961,117 8.122,118 1.44,119 4.674,120 8.17,121 3.843,122 4.043,123 3.811,124 8.41,125 1.868,126 4.051,127 -1.759,128 -1.759,129 0.237,130 208.574,131 3.339,132 1.293,133 3.893,134 5.155}
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{0 CHEMBL90409,1 4,2 4,3 7.725,4 3,5 -2.465,6 -1.746,7 24.654,8 3.859,9 26.497,10 2,13 188.338,14 188.338,15 188.338,16 188.338,17 16.373,18 14.301,20 2,21 18.761,22 28.344,23 10.142,24 5.573,25 1.993,26 30.12,27 32.421,28 34.709,29 -1.801,30 4.056,31 8.642,32 9.206,33 2,34 5.449,35 11.326,36 3.429,37 9.512,38 10.058,39 10.058,40 10.058,41 1.213,42 20.959,43 23.287,44 18.331,45 10.376,46 25.537,47 27.844,48 4.359,49 7.307,50 11.907,51 3.33,52 7.779,53 14.756,54 8.012,55 15.66,56 1.818,57 12.162,58 5.097,59 15.86,60 16.951,61 9.432,62 11.79,63 13.483,64 3.173,65 14.561,66 16.751,67 8.028,68 9.387,69 3.156,70 13.695,71 3.336,72 19.801,73 16.731,74 2.274,75 6.917,76 14.934,77 97.016,78 2.993,79 10,80 11,81 0.605,82 5.289,83 -0.911,84 -0.911,85 12.378,86 8.414,88 7.832,89 6.485,90 6.485,91 4.002,92 6.581,93 10.198,94 5.984,95 9.981,96 17,97 6.911,98 33,99 0.055,100 83.46,101 3.355,102 4.134,103 11,104 2.407,105 4.46,106 12.407,107 10.767,108 2.082,109 6.873,110 3.252,111 3.413,112 3.497,113 0.319,114 0.102,116 3.324,117 6.183,118 1.288,119 3.939,120 6.513,121 3.546,122 3.584,123 3.653,124 5.445,125 1.823,126 3.101,127 -5.818,128 -5.818,130 144.49,131 2.795,132 0.825,133 2.932,134 4}
{0 CHEMBL95,1 8,2 4,3 6.456,4 9,5 -2.561,6 -1.814,7 25.077,8 4.038,9 26.963,10 6,11 6,12 8,13 141.253,14 141.253,15 141.253,16 141.253,17 16.874,18 14.733,20 4,21 19.377,22 28.852,23 10.285,24 5.514,25 2.156,26 31.236,27 33.642,28 36.03,29 -1.947,30 4.743,31 8.871,32 9.414,33 6,34 5.52,35 11.595,36 3.508,37 9.771,38 11.036,39 11.036,40 11.036,41 1.792,42 21.66,43 24.1,44 14.207,45 10.669,46 26.445,47 28.861,48 5.149,49 7.434,50 12.078,51 3.314,52 7.974,53 15.178,54 8.13,55 16.085,56 1.902,57 12.594,58 4.978,59 16.343,60 17.491,61 9.827,62 12.092,63 13.827,64 3.14,65 14.938,66 17.214,67 8.294,68 9.703,69 3.03,70 13.897,71 3.369,72 19.58,73 18.567,74 2.467,75 7.091,76 11.601,77 102.497,78 2.981,79 18,80 13,81 0.548,82 5.434,83 -0.84,84 -0.84,85 12.669,86 8.534,88 8.104,89 6.769,90 6.769,91 4.105,92 6.368,93 10.403,94 6.12,95 10.251,96 14,97 7.076,98 31,99 0.139,100 85.081,101 3.426,102 4.005,103 14,104 1.535,105 4.232,106 10.241,107 11.138,108 1.933,109 6.895,110 3.418,111 3.515,112 3.494,113 2.79,114 7.784,115 70.902,116 3.34,117 6.145,118 1.134,119 4.494,120 6.537,121 3.619,122 3.85,123 3.636,124 5.892,125 1.949,126 3.219,127 -5.661,128 -5.661,130 110.881,131 2.799,132 0.901,133 2.279,134 5.678}
{0 CHEMBL97765,1 15,2 6,3 15.566,4 21,5 -0.554,6 -0.269,7 25.814,8 3.967,9 27.719,10 22,11 10,12 14,13 411.989,14 411.989,15 411.989,16 411.989,17 17.68,18 15.46,19 11,20 8,21 20.216,22 29.629,23 10.911,24 6.904,25 2.178,26 32.446,27 34.927,28 37.401,29 -0.502,30 14.234,31 9.456,32 10.054,33 7,34 10.667,35 12.289,36 4.18,37 10.374,38 12.069,39 12.069,40 12.069,41 5.02,42 22.584,43 25.074,44 45.659,45 11.289,46 27.506,47 29.986,48 8.489,49 8.051,50 12.715,51 4.372,52 8.545,53 15.942,54 8.794,55 16.91,56 2.052,57 12.553,58 17.435,59 17.125,60 18.301,61 10.33,62 12.719,63 14.582,64 4.155,65 15.733,66 18.079,67 8.469,68 9.809,69 4.216,70 14.546,71 4.291,72 36.859,73 19.703,74 3.019,75 7.743,76 39.132,77 176.644,78 3.51,79 23,80 22,81 1.707,82 5.989,83 1.096,84 1.096,85 13.404,86 9.144,87 0.025,88 8.618,89 7.036,90 7.036,91 4.067,92 13.249,93 11.093,94 6.711,95 10.899,96 35,97 7.631,98 63,99 2.09,100 146.946,101 4.067,102 4.835,103 22,104 3.766,105 5.47,106 35.62,107 11.172,108 4.361,109 20.893,110 4.03,111 4.283,112 4.492,113 4.651,114 21.636,115 170.647,116 3.928,117 16.594,118 1.481,119 4.205,120 8.02,121 4.443,122 4.382,123 3.745,124 9.959,125 2.075,126 3.955,127 -1.239,128 -1.239,129 0.667,130 254.639,131 3.268,132 2.015,133 3.772,134 6.7}
{0 CHEMBL978,3 7.466,7 24.277,8 3.65,9 26.13,13 211.88,14 211.88,15 211.88,16 211.88,17 16.232,18 14.02,20 3,21 18.585,22 27.984,23 9.702,24 5.466,25 2.023,26 30.134,27 32.453,28 34.77,30 2.894,31 7.662,32 8.504,34 3.983,35 10.52,36 3.024,37 8.542,38 10.155,39 10.155,40 10.155,41 0.184,42 20.865,43 23.195,44 14.047,45 9.226,46 25.499,47 27.821,48 1.933,49 7.109,50 11.477,51 3.001,52 6.98,53 14.871,54 7.455,55 14.631,56 1.758,57 11.691,58 3.619,59 16.008,60 17.143,61 8.718,62 10.688,63 12.567,64 2.798,65 13.595,66 15.666,67 7.619,68 8.966,69 2.747,70 13.274,71 3.005,72 16.387,73 16.257,74 2.247,75 6.899,76 10.85,77 54.538,78 2.652,80 8,81 0.317,82 4.731,83 -1.877,84 -1.877,85 11.533,86 7.961,88 7.219,89 6.446,90 6.446,91 3.868,92 4.644,93 9.485,94 5.493,95 9.582,96 18,97 6.103,98 28,99 -0.992,100 56.308,101 2.958,102 3.991,103 5,104 1.259,105 4.436,106 9.565,107 10.324,108 1.764,109 4.933,110 2.754,111 3.087,112 3.226,113 -0.818,114 0.668,116 2.966,117 4.748,118 0.934,119 2.398,120 5.586,121 3.261,122 2.485,123 3.334,124 1.835,125 1.77,126 2.795,130 96.087,131 2.516,132 0.559,133 2.235,134 5.284}
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