@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2496

@attribute molecule_id {CHEMBL1094106,CHEMBL1094411,CHEMBL1095454,CHEMBL1210558,CHEMBL1222602,CHEMBL1222603,CHEMBL1222604,CHEMBL1222883,CHEMBL1271939,CHEMBL133930,CHEMBL1672104,CHEMBL1778008,CHEMBL1778009,CHEMBL1778010,CHEMBL1778011,CHEMBL1778012,CHEMBL1778013,CHEMBL1778014,CHEMBL1778015,CHEMBL1778016,CHEMBL1778017,CHEMBL1778018,CHEMBL1778019,CHEMBL1778020,CHEMBL1778021,CHEMBL1778022,CHEMBL1778023,CHEMBL1778024,CHEMBL1778025,CHEMBL1778026,CHEMBL1778027,CHEMBL1778033,CHEMBL1778107,CHEMBL1778108,CHEMBL1778109,CHEMBL1778110,CHEMBL1778111,CHEMBL1778112,CHEMBL1778113,CHEMBL1778114,CHEMBL1778115,CHEMBL1778116,CHEMBL1778117,CHEMBL1778118,CHEMBL1778119,CHEMBL1778120,CHEMBL1778121,CHEMBL1778122,CHEMBL1778123,CHEMBL1778124,CHEMBL1778125,CHEMBL1778126,CHEMBL1778127,CHEMBL1801365,CHEMBL1801366,CHEMBL1801367,CHEMBL1801368,CHEMBL1801369,CHEMBL1801370,CHEMBL1801371,CHEMBL1801372,CHEMBL1801454,CHEMBL1801455,CHEMBL1801456,CHEMBL1801457,CHEMBL1801458,CHEMBL1801459,CHEMBL1801460,CHEMBL1801461,CHEMBL1801462,CHEMBL1813048,CHEMBL1923307,CHEMBL207525,CHEMBL207909,CHEMBL208234,CHEMBL208560,CHEMBL210144,CHEMBL210835,CHEMBL21149,CHEMBL2338351,CHEMBL2338352,CHEMBL235392,CHEMBL235393,CHEMBL240177,CHEMBL245754,CHEMBL255534,CHEMBL255536,CHEMBL255578,CHEMBL255614,CHEMBL255638,CHEMBL255742,CHEMBL255784,CHEMBL255787,CHEMBL255788,CHEMBL255980,CHEMBL256883,CHEMBL257045,CHEMBL257092,CHEMBL257216,CHEMBL257273,CHEMBL257275,CHEMBL257516,CHEMBL257523,CHEMBL257635,CHEMBL257838,CHEMBL257897,CHEMBL258111,CHEMBL258112,CHEMBL270019,CHEMBL270421,CHEMBL270678,CHEMBL270679,CHEMBL271030,CHEMBL271213,CHEMBL271462,CHEMBL271464,CHEMBL271602,CHEMBL271679,CHEMBL272275,CHEMBL272579,CHEMBL272933,CHEMBL272934,CHEMBL377219,CHEMBL380023,CHEMBL380239,CHEMBL392378,CHEMBL392558,CHEMBL401531,CHEMBL401822,CHEMBL402132,CHEMBL402133,CHEMBL402243,CHEMBL402411,CHEMBL402412,CHEMBL402614,CHEMBL402832,CHEMBL403105,CHEMBL403222,CHEMBL403410,CHEMBL403763,CHEMBL403907,CHEMBL403916,CHEMBL403965,CHEMBL404091,CHEMBL404339,CHEMBL404528,CHEMBL409519,CHEMBL409534,CHEMBL410039,CHEMBL413070,CHEMBL423337,CHEMBL430223,CHEMBL437403,CHEMBL437703,CHEMBL444215,CHEMBL445485,CHEMBL451353,CHEMBL451692,CHEMBL454045,CHEMBL470749,CHEMBL472135,CHEMBL473020,CHEMBL474645,CHEMBL475368,CHEMBL479358,CHEMBL479359,CHEMBL479398,CHEMBL479577,CHEMBL479578,CHEMBL480151,CHEMBL480152,CHEMBL480700,CHEMBL481481,CHEMBL481483,CHEMBL489714,CHEMBL489741,CHEMBL489916,CHEMBL489917,CHEMBL489919,CHEMBL489931,CHEMBL489932,CHEMBL489939,CHEMBL490117,CHEMBL490118,CHEMBL490558,CHEMBL490696,CHEMBL490741,CHEMBL490912,CHEMBL490917,CHEMBL490918,CHEMBL491102,CHEMBL491103,CHEMBL491369,CHEMBL491370,CHEMBL491552,CHEMBL491553,CHEMBL491713,CHEMBL491728,CHEMBL491729,CHEMBL491730,CHEMBL491740,CHEMBL491741,CHEMBL491766,CHEMBL491781,CHEMBL491907,CHEMBL491916,CHEMBL491933,CHEMBL491934,CHEMBL492101,CHEMBL492112,CHEMBL492113,CHEMBL492123,CHEMBL493436,CHEMBL493437,CHEMBL493802,CHEMBL494625,CHEMBL494815,CHEMBL494989,CHEMBL495159,CHEMBL496085,CHEMBL496087,CHEMBL496088,CHEMBL496299,CHEMBL496300,CHEMBL496301,CHEMBL496498,CHEMBL496499,CHEMBL497967,CHEMBL498560,CHEMBL504419,CHEMBL505953,CHEMBL509756,CHEMBL510265,CHEMBL511126,CHEMBL515918,CHEMBL516911,CHEMBL518152,CHEMBL518308,CHEMBL519095,CHEMBL520580,CHEMBL521670,CHEMBL521858,CHEMBL521882,CHEMBL521962,CHEMBL522067,CHEMBL522068,CHEMBL522120,CHEMBL522647,CHEMBL522955,CHEMBL522967,CHEMBL523112,CHEMBL523157,CHEMBL523319,CHEMBL523385,CHEMBL523478,CHEMBL523540,CHEMBL523548,CHEMBL523873,CHEMBL523908,CHEMBL524039,CHEMBL524108,CHEMBL525541,CHEMBL540965,CHEMBL560222,CHEMBL574539,CHEMBL69234}
@attribute SssNH numeric
@attribute MATS4i numeric
@attribute MATS4p numeric
@attribute MATS4v numeric
@attribute GATS4p numeric
@attribute GATS4v numeric
@attribute NssNH numeric
@attribute C.009 numeric
@attribute DBI numeric
@attribute P_VSA_s_5 numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_06_DA numeric
@attribute MATS6m numeric
@attribute GATS4m numeric
@attribute MATS7m numeric
@attribute CATS2D_04_DD numeric
@attribute MATS4m numeric
@attribute P_VSA_MR_5 numeric
@attribute N.067 numeric
@attribute nRNHR numeric
@attribute Hy numeric
@attribute GATS3v numeric
@attribute GATS6m numeric
@attribute S3K numeric
@attribute GATS4i numeric
@attribute GATS3i numeric
@attribute H.050 numeric
@attribute nHDon numeric
@attribute MATS3v numeric
@attribute GGI1 numeric
@attribute GATS8i numeric
@attribute P_VSA_e_3 numeric
@attribute GATS7m numeric
@attribute SpMin8_Bh.s. numeric
@attribute GATS3p numeric
@attribute CATS2D_05_DL numeric
@attribute MATS3p numeric
@attribute RBN numeric
@attribute RBF numeric
@attribute MATS7v numeric
@attribute MCD numeric
@attribute GATS7v numeric
@attribute MATS8v numeric
@attribute CATS2D_08_DL numeric
@attribute H.048 numeric
@attribute GGI6 numeric
@attribute GATS3m numeric
@attribute MATS8p numeric
@attribute CATS2D_04_DL numeric
@attribute GATS8s numeric
@attribute CATS2D_02_DA numeric
@attribute C.004 numeric
@attribute nCq numeric
@attribute SpMin2_Bh.s. numeric
@attribute TPSA.Tot. numeric
@attribute SM03_EA.ri. numeric
@attribute MATS3m numeric
@attribute SAacc numeric
@attribute P_VSA_p_2 numeric
@attribute MATS1e numeric
@attribute Eta_B numeric
@attribute MATS4s numeric
@attribute X5A numeric
@attribute TPSA.NO. numeric
@attribute CATS2D_07_DL numeric
@attribute MATS8m numeric
@attribute pXC50 numeric

@data
{1 2.764,2 -0.139,3 -0.305,4 -0.308,5 1.257,6 1.257,7 1,9 3,10 34.674,13 -0.051,14 1.245,15 -0.148,17 -0.183,18 59.721,21 0.41,22 1.104,23 0.943,24 3.739,25 1.024,26 1.154,27 2,28 2,29 -0.178,30 5,31 0.826,32 51.337,33 1.127,35 1.055,36 2,37 -0.092,38 4,39 0.111,40 -0.049,41 0.55,42 1.055,43 0.432,44 1,46 0.177,47 1.07,48 0.34,49 3,50 0.279,51 1,54 1.089,55 57.78,56 3.608,57 -0.173,58 74.779,59 76.482,60 -0.015,61 0.617,62 -0.037,63 0.088,64 57.78,65 1,66 0.421,67 6.8}
{0 CHEMBL1094411,1 2.824,2 -0.04,3 -0.209,4 -0.231,5 1.142,6 1.156,7 1,9 3.162,10 18.011,13 -0.075,14 1.199,15 -0.006,17 -0.166,18 38.46,21 -0.332,22 1.028,23 0.914,24 4.274,25 0.987,26 1.151,27 1,28 1,29 -0.106,30 5.5,31 0.786,32 36.695,33 0.922,34 0.218,35 1.014,36 1,37 -0.07,38 5,39 0.106,40 -0.04,41 0.654,42 1.074,43 0.304,44 2,46 0.397,47 1,48 0.228,49 3,50 0.621,51 1,54 1.117,55 46.92,56 3.831,57 -0.102,58 74.901,59 61.84,60 -0.031,61 0.72,62 -0.015,63 0.079,64 46.92,65 2,66 0.328,67 6.6}
{0 CHEMBL1095454,1 2.828,2 -0.054,3 -0.197,4 -0.213,5 1.13,6 1.139,7 1,9 3.162,10 18.011,13 -0.07,14 1.209,15 -0.013,17 -0.176,18 44.835,21 -0.332,22 0.991,23 0.905,24 4.274,25 1.002,26 1.116,27 1,28 1,29 -0.082,30 5.5,31 0.801,32 36.45,33 0.932,34 0.218,35 0.963,36 2,37 -0.031,38 5,39 0.106,40 -0.017,41 0.654,42 1.047,43 0.305,44 2,46 0.397,47 1.014,48 0.239,49 3,50 0.624,51 1,54 1.122,55 46.92,56 3.853,57 -0.11,58 74.779,59 61.595,60 0.016,61 0.72,62 -0.028,63 0.079,64 46.92,65 2,66 0.319,67 7}
{0 CHEMBL1210558,1 2.844,2 -0.17,3 -0.225,4 -0.278,5 1.164,6 1.213,7 1,9 3,10 34.674,13 -0.071,14 1.043,15 -0.128,17 -0.081,18 59.721,21 0.41,22 1.101,23 0.957,24 3.906,25 1.166,26 1.185,27 2,28 2,29 -0.188,30 5,31 0.835,32 51.337,33 1.041,35 1.048,36 2,37 -0.112,38 4,39 0.111,40 -0.049,41 0.55,42 1.042,43 0.452,44 1,46 0.177,47 1.067,48 0.352,49 3,50 0.263,51 1,54 1.091,55 57.78,56 3.558,57 -0.173,58 59.819,59 76.482,60 -0.009,61 0.617,62 -0.101,63 0.088,64 57.78,65 1,66 0.389,67 7.1}
{0 CHEMBL1222602,2 0.068,3 -0.028,4 -0.111,5 0.998,6 1.042,9 3.317,13 0.12,14 1.089,15 0.172,17 -0.084,18 8.354,21 -0.733,22 1.034,23 0.828,24 4.317,25 0.946,26 1.292,29 -0.137,30 5.5,31 0.951,32 6.249,33 0.95,34 0.128,35 1.104,37 -0.2,38 4,39 0.091,40 -0.01,41 0.667,42 0.985,43 -0.063,45 1,46 0.755,47 0.871,48 -0.129,50 1.245,54 1.089,55 42.31,56 3.857,57 -0.014,58 56.538,59 56.538,60 -0.024,61 0.792,62 -0.233,63 0.075,64 42.31,66 -0.073,67 6.5}
{0 CHEMBL1222603,1 2.767,2 -0.14,3 -0.181,4 -0.142,5 1.147,6 1.098,7 1,9 3.317,10 18.011,13 0.193,14 1.097,15 0.027,17 -0.07,18 45.96,21 -0.244,22 0.95,23 0.681,24 3.676,25 1.007,26 0.94,27 1,28 1,29 -0.008,30 5,31 0.846,32 21.135,33 0.914,35 0.901,36 2,37 0.038,38 4,39 0.1,40 0.044,41 0.524,42 0.96,43 0.118,46 0.285,47 0.929,48 0.093,49 4,50 0.438,51 1,54 1.137,55 49.41,56 3.731,57 -0.038,58 86.385,59 71.425,60 -0.032,61 0.689,62 -0.077,63 0.082,64 49.41,66 0.124,67 5}
{0 CHEMBL1222604,1 2.767,2 -0.14,3 -0.181,4 -0.142,5 1.147,6 1.098,7 1,9 3.317,10 18.011,13 0.193,14 1.097,15 0.027,17 -0.07,18 45.96,21 -0.244,22 0.95,23 0.681,24 3.676,25 1.007,26 0.94,27 1,28 1,29 -0.008,30 5,31 0.846,32 21.135,33 0.914,35 0.901,36 2,37 0.038,38 4,39 0.1,40 0.044,41 0.524,42 0.96,43 0.118,46 0.285,47 0.929,48 0.093,49 4,50 0.438,51 1,54 1.137,55 49.41,56 3.731,57 -0.038,58 86.385,59 71.425,60 -0.032,61 0.689,62 -0.077,63 0.082,64 49.41,66 0.124,67 5.8}
{0 CHEMBL1222883,1 2.527,2 -0.217,3 -0.304,4 -0.243,5 1.29,6 1.204,7 1,9 3.742,10 18.011,13 0.014,14 1.316,15 0.084,17 -0.102,18 36.069,21 -0.175,22 1.045,23 0.898,24 3.687,25 1.055,26 0.886,27 1,28 1,29 -0.052,30 6,31 1.01,32 21.135,33 0.884,35 1.027,36 1,37 -0.066,38 3,39 0.081,40 0.197,41 0.5,42 0.839,43 -0.236,46 0.327,47 0.778,48 -0.166,49 4,50 0.567,51 1,54 1.16,55 49.41,56 3.892,57 0.059,58 116.305,59 71.425,60 -0.041,61 0.872,62 -0.116,63 0.079,64 49.41,66 -0.063,67 6.55}
{0 CHEMBL1271939,1 2.836,2 -0.1,3 -0.138,4 -0.22,5 1.065,6 1.124,7 1,9 3.082,10 18.011,13 0.036,14 1.045,15 -0.02,17 -0.12,18 49.1,21 -0.256,22 1.042,23 0.778,24 3.979,25 1.108,26 1.142,27 1,28 1,29 -0.126,30 5.5,31 0.916,32 41.045,33 0.852,34 0.168,35 1.045,37 -0.112,38 4,39 0.087,40 -0.043,41 0.654,42 1.008,43 0.049,46 0.56,47 0.952,48 0.047,49 3,50 1.025,51 1,54 1.113,55 65.54,56 3.893,57 -0.094,58 91.335,59 91.335,60 -0.054,61 0.792,62 -0.214,63 0.074,64 65.54,65 2,66 0.058,67 7.2}
{0 CHEMBL133930,2 -0.196,3 -0.125,4 -0.171,5 0.987,6 1.148,9 4.583,10 27.891,13 0.124,14 0.942,15 0.204,17 -0.093,18 33.571,21 0.424,22 0.973,23 0.822,24 5.815,25 1.086,26 0.889,27 2,28 2,29 -0.055,30 8.5,31 1.401,32 33.571,33 0.851,35 0.76,36 4,37 -0.001,38 6,39 0.154,40 -0.034,41 0.429,42 1.023,43 -0.274,44 4,46 0.854,47 0.778,48 -0.421,49 4,50 1.411,51 4,54 1.132,55 214.4,56 4.24,57 -0.058,58 200.389,59 200.389,60 0.059,61 1.029,62 -0.127,63 0.077,64 133.46,65 2,66 -0.209,67 4.456}
{0 CHEMBL1672104,1 5.291,2 -0.081,3 -0.151,4 -0.133,5 1.085,6 1.08,7 2,9 4.637,10 36.022,12 7,13 0.043,14 0.81,15 0.023,16 3,17 0.012,18 43.206,21 3.098,22 0.957,23 0.739,24 5.49,25 1.088,26 1.216,27 6,28 6,29 -0.052,30 12,31 1.021,32 119.275,33 0.939,34 0.189,35 0.967,36 5,37 -0.087,38 6,39 0.102,40 -0.054,41 0.634,42 1.069,43 -0.104,44 11,46 1.607,47 0.723,48 -0.149,49 8,50 1.1,51 6,54 1.156,55 248.39,56 4.744,57 -0.027,58 336.383,59 336.383,60 -0.065,61 1.698,62 -0.005,63 0.063,64 231.63,65 9,66 -0.02,67 5}
{0 CHEMBL1778008,1 3.028,2 -0.332,3 -0.292,4 -0.224,5 1.28,6 1.152,7 1,9 3.391,10 18.011,13 0.177,14 1.142,15 0.024,17 -0.191,18 5.781,21 -0.159,22 0.941,23 0.68,24 3.892,25 1.369,26 1.054,27 1,28 1,29 -0.003,30 5.5,31 0.71,32 69.531,33 0.886,34 0.043,35 0.89,36 3,37 0.055,38 5,39 0.125,40 0.147,41 0.68,42 0.82,43 0.048,46 0.468,47 0.817,48 0.179,49 3,50 0.93,51 2,54 1.075,55 98.15,56 3.805,57 0.08,58 112.068,59 113.844,60 0.143,61 0.796,62 -0.083,63 0.077,64 89.77,66 -0.101,67 7.67}
{0 CHEMBL1778009,1 3.175,2 -0.233,3 -0.141,4 -0.169,5 1.061,6 1.071,7 1,9 2.55,10 18.011,13 0.2,14 1.053,15 -0.045,17 -0.13,18 5.781,21 -0.198,22 0.95,23 0.684,24 3.418,25 1.245,26 1.18,27 1,28 1,29 -0.018,30 3.5,31 0.807,32 69.531,33 0.953,35 0.99,36 3,37 -0.037,38 5,39 0.132,40 0.12,41 0.739,42 0.854,43 0.008,46 0.345,47 0.742,48 0.108,49 3,50 1.212,51 2,54 1.072,55 64.86,56 3.442,57 0.18,58 78.755,59 80.531,60 0.077,61 0.469,62 -0.155,63 0.078,64 64.86,66 -0.172,67 7.25}
{0 CHEMBL1778010,1 3.176,2 -0.261,3 -0.15,4 -0.115,5 1.083,6 1.055,7 1,9 2.55,10 18.011,13 0.023,14 1.008,15 -0.017,17 -0.067,18 5.781,21 -0.198,22 0.989,23 0.822,24 3.578,25 1.267,26 1.18,27 1,28 1,29 -0.058,30 4,31 0.895,32 69.531,33 0.947,34 0.022,35 0.997,36 3,37 -0.044,38 5,39 0.132,40 0.212,41 0.739,42 0.81,43 0.037,46 0.334,47 0.774,48 0.053,49 2,50 0.896,51 2,54 1.072,55 64.86,56 3.442,57 0.147,58 78.755,59 80.531,60 0.077,61 0.486,62 -0.108,63 0.079,64 64.86,66 -0.026,67 6.76}
{0 CHEMBL1778011,1 3.18,2 -0.227,3 -0.066,4 -0.021,5 1.021,6 0.984,7 1,9 2.236,10 18.011,13 0.036,14 1.017,15 -0.231,17 -0.03,18 5.781,21 -0.197,22 0.994,23 0.836,24 3.117,25 1.211,26 1.146,27 1,28 1,29 -0.025,30 3,31 0.757,32 69.531,33 1.15,35 0.999,36 3,37 -0.035,38 4,39 0.118,40 -0.034,41 0.81,42 0.988,43 -0.053,46 0.293,47 0.739,48 0.045,49 3,50 1.175,51 2,54 1.072,55 55.63,56 3.275,57 0.201,58 67.755,59 69.531,60 0.143,61 0.418,62 -0.068,63 0.079,64 55.63,66 -0.159,67 7.26}
{0 CHEMBL1778012,1 3.221,2 -0.342,3 -0.234,4 -0.199,5 1.168,6 1.14,7 1,9 2.345,10 18.011,13 0.152,14 0.997,15 -0.237,17 -0.075,18 14.607,21 -0.22,22 1.007,23 0.727,24 3.207,25 1.334,26 1.168,27 1,28 1,29 -0.068,30 3.5,31 0.695,32 69.531,33 1.117,35 1.016,36 3,37 -0.068,38 4,39 0.108,40 -0.006,41 0.773,42 0.891,43 -0.055,46 0.345,47 0.742,48 0.104,49 4,50 1.357,51 2,54 1.074,55 55.63,56 3.479,57 0.165,58 67.755,59 69.531,60 0.155,61 0.507,62 -0.061,63 0.078,64 55.63,66 -0.201,67 7.3}
{0 CHEMBL1778013,1 3.191,2 -0.288,3 -0.152,4 -0.108,5 1.087,6 1.045,7 1,9 2.121,10 18.011,13 -0.007,14 1.007,15 -0.205,17 -0.063,18 30.512,21 -0.197,22 0.973,23 0.846,24 2.821,25 1.284,26 1.184,27 1,28 1,29 -0.064,30 3.5,31 0.874,32 69.531,33 0.995,35 0.984,36 2,37 -0.058,38 3,39 0.088,40 -0.068,41 0.81,42 0.982,43 -0.2,46 0.409,47 0.755,48 -0.086,49 2,50 0.97,51 2,54 1.071,55 55.63,56 3.461,57 0.158,58 67.755,59 69.531,60 0.143,61 0.507,62 -0.087,63 0.075,64 55.63,66 -0.066,67 7.37}
{0 CHEMBL1778014,1 2.981,2 -0.097,3 -0.053,4 -0.097,5 1.015,6 1.038,7 1,9 2.345,10 18.011,13 0.074,14 1.131,15 -0.178,17 -0.147,18 5.781,21 -0.175,22 0.978,23 0.8,24 3.182,25 1.178,26 1.168,27 1,28 1,29 -0.009,30 3.5,31 0.895,32 69.531,33 1.101,35 1.002,36 3,37 -0.038,38 4,39 0.118,40 -0.005,41 0.773,42 0.959,43 -0.007,46 0.345,47 0.753,48 0.036,49 3,50 0.981,51 2,54 1.072,55 55.63,56 3.422,57 0.187,58 82.715,59 69.531,60 0.057,61 0.507,62 -0.209,63 0.078,64 55.63,66 -0.136,67 7.12}
{0 CHEMBL1778015,1 3.04,2 -0.236,3 -0.068,4 -0.01,5 1.018,6 0.995,7 1,9 2.345,10 18.011,13 -0.004,14 1.04,15 -0.186,17 -0.047,18 5.781,21 -0.175,22 1.016,23 0.875,24 3.339,25 1.119,26 1.114,27 1,28 1,29 -0.048,30 4,31 0.801,32 69.531,33 1.112,35 0.996,36 3,37 -0.032,38 4,39 0.118,40 -0.026,41 0.773,42 1,43 -0.026,46 0.334,47 0.793,48 0.044,49 2,50 1.023,51 2,54 1.072,55 55.63,56 3.422,57 0.146,58 82.715,59 69.531,60 0.057,61 0.524,62 -0.087,63 0.078,64 55.63,66 -0.101,67 7.25}
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{0 CHEMBL1778026,1 3.148,2 -0.214,3 -0.026,4 0.004,5 0.997,6 0.982,7 1,9 2.345,10 18.011,13 -0.035,14 0.997,15 -0.119,17 -0.053,18 5.781,21 -0.175,22 1.036,23 0.864,24 3.48,25 1.208,26 1.144,27 1,28 1,29 -0.072,30 4,31 0.773,32 69.531,33 1.007,35 1.032,36 4,37 -0.075,38 4,39 0.118,40 -0.015,41 0.773,42 0.986,43 0.003,46 0.334,47 0.864,48 0.024,49 2,50 0.991,51 2,54 1.072,55 55.63,56 3.362,57 0.071,58 67.755,59 69.531,60 0.094,61 0.524,62 -0.103,63 0.078,64 55.63,66 -0.047,67 6.33}
{0 CHEMBL1778027,1 3.156,2 -0.227,3 -0.112,4 -0.079,5 1.08,6 1.062,7 1,9 2.345,10 18.011,13 -0.1,14 1.059,15 -0.248,17 -0.118,18 5.781,21 -0.175,22 1.036,23 0.982,24 3.48,25 1.22,26 1.144,27 1,28 1,29 -0.072,30 4,31 0.792,32 69.531,33 1.131,35 1.032,36 2,37 -0.075,38 4,39 0.118,40 -0.057,41 0.773,42 1.026,43 -0.048,46 0.332,47 0.864,48 -0.031,49 3,50 1.023,51 2,54 1.072,55 55.63,56 3.362,57 0.071,58 67.755,59 69.531,60 0.094,61 0.524,62 -0.16,63 0.078,64 55.63,66 -0.057,67 6.03}
{0 CHEMBL1778033,2 -0.067,3 -0.073,4 -0.071,5 0.995,6 0.986,9 3.464,13 -0.104,14 1.034,15 -0.092,17 -0.037,18 51.967,21 -0.832,22 0.986,23 1.096,24 3.561,25 1.151,26 1.204,29 -0.053,30 6.5,31 0.997,32 41.719,33 1.058,34 0.641,35 1.038,37 -0.094,38 5,39 0.069,40 -0.067,41 0.865,42 1.015,43 -0.086,46 1.287,47 0.938,48 -0.064,50 1.57,54 1.209,55 57.11,56 4.458,57 0.023,58 64.965,59 66.864,60 0.032,61 0.85,62 0.047,63 0.061,64 57.11,66 -0.122,67 6.633}
{0 CHEMBL1778107,1 2.792,2 -0.356,3 -0.237,4 -0.167,5 1.167,6 1.128,7 1,9 3.391,10 18.011,13 -0.057,14 1.039,15 -0.131,17 -0.111,18 13.541,21 -0.159,22 1.011,23 0.947,24 3.83,25 1.268,26 0.953,27 1,28 1,29 -0.011,30 5.5,31 0.772,32 69.531,33 1.015,35 1.007,36 3,37 -0.076,38 4,39 0.108,40 0.016,41 0.68,42 0.909,43 0.017,46 0.468,47 0.711,48 0.098,49 3,50 0.958,51 2,54 1.073,55 55.63,56 3.768,57 0.2,58 112.635,59 69.531,60 0.009,61 0.796,62 -0.121,63 0.077,64 55.63,66 -0.065,67 6.92}
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{0 CHEMBL257523,1 3.243,2 -0.192,3 -0.212,4 -0.249,5 1.135,6 1.165,7 1,9 2.345,10 18.011,13 0.126,14 1.063,15 -0.198,17 -0.154,18 35.152,21 -0.22,22 0.939,23 0.819,24 3.207,25 1.208,26 1.135,27 1,28 1,29 -0.028,30 3.5,31 0.885,32 70.021,33 1.076,35 0.923,36 2,37 0.005,38 4,39 0.108,40 -0.017,41 0.773,42 0.935,43 -0.126,46 0.345,47 0.776,48 -0.04,49 3,50 1.143,51 2,54 1.082,55 55.63,56 3.445,57 0.134,58 68.122,59 70.021,60 -0.005,61 0.507,62 -0.165,63 0.078,64 55.63,66 -0.148,67 6.75}
{0 CHEMBL257635,1 2.775,2 -0.111,3 -0.143,4 -0.139,5 1.094,6 1.081,7 1,9 3.808,10 50.969,13 -0.03,14 1.119,15 -0.101,17 -0.128,18 106.567,19 1,20 1,21 0.121,22 1.038,23 1.028,24 5.212,25 1.14,26 1.145,27 2,28 2,29 -0.089,30 5.5,31 0.915,32 88.89,33 1.083,34 0.478,35 1.061,36 4,37 -0.095,38 6,39 0.088,40 -0.109,41 0.75,42 1.076,43 0.047,44 4,45 1,46 0.849,47 1.036,48 0.058,49 3,50 1.093,51 3,54 1.183,55 87.52,56 4.108,57 -0.083,58 97.249,59 114.035,60 -0.029,61 0.709,62 -0.055,63 0.074,64 87.52,65 4,66 0.011,67 6.678}
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{0 CHEMBL257897,1 3.308,2 0.046,3 0.004,4 -0.025,5 0.838,6 0.909,7 1,9 2.449,10 18.011,13 -0.026,14 0.918,15 -0.091,17 -0.067,18 26.204,21 -0.256,22 0.95,23 1.01,24 3.637,25 1.005,26 1.165,27 1,28 1,29 -0.042,30 3.5,31 0.954,32 70.021,33 1.049,34 0.081,35 0.904,36 3,37 -0.052,38 5,39 0.119,40 0.066,41 0.846,42 0.991,43 0.135,45 2,46 0.384,47 0.747,48 0.099,49 3,50 1.046,51 2,54 1.071,55 83.87,56 3.633,57 0.107,58 68.245,59 70.021,60 -0.009,61 0.521,62 -0.115,63 0.075,64 55.63,66 0.008,67 6.86}
{0 CHEMBL258111,1 3.233,2 0.034,3 0.053,4 -0.003,5 0.889,6 0.915,7 1,9 2.646,10 18.011,13 -0.033,14 1.083,15 -0.094,17 -0.112,18 41.542,21 -0.252,22 0.943,23 0.87,24 4.276,25 0.982,26 1.167,27 1,28 1,29 -0.015,30 4,31 1.003,32 86.807,33 1.002,34 0.081,35 0.979,36 2,37 -0.025,38 6,39 0.133,40 -0.03,41 0.821,42 1.071,43 0.088,46 0.364,47 0.787,48 0.057,49 2,50 0.937,51 2,54 1.062,55 77.75,56 3.571,57 0.155,58 96.03,59 97.807,60 -0.045,61 0.538,62 -0.179,63 0.078,64 77.75,65 1,66 0.033,67 6.89}
{0 CHEMBL258112,1 3.369,2 -0.218,3 -0.128,4 -0.083,5 1.065,6 1.032,7 1,9 2.236,10 18.011,12 1,13 0.035,14 0.909,15 0.002,17 -0.026,18 43.701,21 -0.256,22 0.855,23 0.786,24 3.695,25 1.255,26 1.002,27 1,28 1,29 0.073,30 3.5,31 0.813,32 56.36,33 0.825,34 0.155,35 0.797,36 2,37 0.136,38 4,39 0.087,40 0.126,41 0.885,42 0.857,43 0.003,46 0.518,47 0.759,48 0.119,49 2,50 1.039,51 2,54 1.077,55 55.21,56 3.573,57 0.139,58 65.583,59 67.36,60 -0.018,61 0.521,62 0.04,63 0.075,64 55.21,66 -0.021,67 5.31}
{0 CHEMBL270019,1 3.185,2 -0.215,3 -0.081,4 -0.013,5 1.032,6 0.954,7 1,9 2,10 18.011,13 -0.109,14 1.026,15 -0.133,17 -0.032,18 30.305,21 -0.222,22 0.91,23 1.015,24 2.766,25 1.227,26 1.141,27 1,28 1,29 0.012,30 3,31 0.785,32 53.236,33 1.058,35 0.902,36 2,37 0.032,38 3,39 0.094,40 -0.093,41 0.85,42 1.13,43 -0.021,46 0.313,47 0.77,48 0.004,49 2,50 1.016,51 2,54 1.052,55 42.74,56 3.252,57 0.175,58 51.459,59 53.236,60 -0.006,61 0.418,62 -0.014,63 0.077,64 42.74,66 -0.019,67 5.41}
{0 CHEMBL270421,1 3.202,2 0.023,3 0.036,4 0.021,5 0.912,6 0.926,7 1,9 2.236,10 18.011,13 -0.001,14 1.046,15 -0.236,17 -0.06,18 32.495,21 -0.197,22 0.993,23 0.94,24 3.117,25 0.983,26 1.235,27 1,28 1,29 -0.059,30 3,31 0.821,32 70.021,33 1.226,35 1,36 2,37 -0.058,38 4,39 0.118,40 -0.15,41 0.81,42 1.16,43 0.048,46 0.293,47 0.773,48 0.075,49 2,50 1.036,51 2,54 1.06,55 55.63,56 3.275,57 0.164,58 68.245,59 70.021,60 -0.022,61 0.418,62 -0.11,63 0.079,64 55.63,66 -0.047,67 5.88}
{0 CHEMBL270678,1 3.254,2 -0.186,3 -0.128,4 -0.107,5 1.051,6 1.026,7 1,9 2.121,10 18.011,13 -0.067,14 1.004,15 -0.192,17 -0.071,18 39.13,21 -0.244,22 0.953,23 0.952,24 2.845,25 1.216,26 1.23,27 1,28 1,29 -0.064,30 3.5,31 0.84,32 53.236,33 1.043,34 0.018,35 0.961,36 2,37 -0.054,38 3,39 0.086,40 -0.195,41 0.81,42 1.171,43 0.014,46 0.409,47 0.765,48 0.059,49 2,50 0.846,51 2,54 1.071,55 42.74,56 3.461,57 0.146,58 51.459,59 53.236,60 0.01,61 0.507,62 -0.076,63 0.075,64 42.74,66 0.081,67 6.61}
{0 CHEMBL270679,1 3.305,2 -0.245,3 -0.188,4 -0.159,5 1.093,6 1.055,7 1,9 2.345,10 18.011,13 0.044,14 0.992,15 -0.151,17 -0.084,18 41.665,21 -0.265,22 0.849,23 0.827,24 3.085,25 1.293,26 1.131,27 1,28 1,29 0.081,30 3.5,31 0.883,32 53.236,33 0.983,34 0.081,35 0.865,36 2,37 0.07,38 4,39 0.105,40 -0.042,41 0.773,42 0.988,43 -0.1,46 0.409,47 0.705,48 -0.013,49 3,50 0.975,51 2,54 1.074,55 42.74,56 3.461,57 0.217,58 51.459,59 53.236,60 0.023,61 0.469,62 -0.042,63 0.075,64 42.74,66 -0.009,67 6.54}
{0 CHEMBL271030,1 3.233,2 -0.174,3 -0.164,4 -0.184,5 1.077,6 1.067,7 1,9 2.828,10 18.011,13 0.087,14 1.028,15 0.146,17 -0.14,18 14.4,21 -0.238,22 0.918,23 0.783,24 3.745,25 1.232,26 1.242,27 1,28 1,29 -0.018,30 4,31 0.869,32 53.236,33 0.811,34 0.081,35 0.976,36 3,37 -0.034,38 6,39 0.14,40 0.335,41 0.68,42 0.731,43 0.086,46 0.386,47 0.743,48 0.107,49 2,50 0.99,51 2,54 1.073,55 61.2,56 3.584,57 0.167,58 73.459,59 75.236,60 -0.035,61 0.521,62 -0.123,63 0.078,64 61.2,66 -0.04,67 6.87}
{0 CHEMBL271213,1 2.752,2 -0.123,3 -0.179,4 -0.174,5 1.145,6 1.127,7 1,9 3.742,10 34.184,13 -0.131,14 1.118,15 -0.142,17 -0.136,18 109.001,19 1,20 1,21 -0.352,22 1.026,23 1.134,24 5.31,25 1.146,26 1.069,27 1,28 1,29 -0.085,30 5.5,31 0.936,32 90.544,33 1.098,34 0.43,35 1.012,36 4,37 -0.051,38 6,39 0.095,40 -0.177,41 0.697,42 1.16,43 0.042,44 1,46 0.793,47 1.088,48 0.024,49 2,50 0.969,51 3,54 1.126,55 89.55,56 3.983,57 -0.125,58 113.912,59 115.689,60 0.049,61 0.695,62 -0.033,63 0.076,64 89.55,65 2,66 0.055,67 6.252}
{0 CHEMBL271462,1 3.34,2 0.102,3 0.12,4 0.09,5 0.799,6 0.833,7 1,9 2.449,10 18.011,13 0.066,14 0.931,15 0.112,17 -0.012,18 32.85,21 -0.256,22 0.934,23 0.779,24 3.685,25 0.934,26 1.167,27 1,28 1,29 0.034,30 3.5,31 0.954,32 73.146,33 0.759,34 0.084,35 0.938,36 2,37 0.02,38 5,39 0.106,40 0.225,41 0.846,42 0.796,43 0.157,46 0.384,47 0.716,48 0.182,49 2,50 1.081,51 2,54 1.144,55 58.87,56 3.561,57 0.185,58 71.247,59 73.146,60 0.006,61 0.521,62 -0.082,63 0.075,64 58.87,66 -0.003,67 7.91}
{0 CHEMBL271464,1 3.27,2 -0.088,3 -0.006,4 0.019,5 0.955,6 0.94,7 1,9 2.345,10 18.011,13 0.099,14 0.939,15 -0.172,17 0.009,18 23.225,21 -0.265,22 1.045,23 0.834,24 3.391,25 1.092,26 1.253,27 1,28 1,29 -0.127,30 4,31 0.712,32 53.236,33 1.131,34 0.071,35 1.046,36 4,37 -0.118,38 4,39 0.105,40 -0.07,41 0.773,42 1.051,43 0.05,46 0.334,47 0.776,48 0.147,49 3,50 1.09,51 2,54 1.074,55 42.74,56 3.479,57 0.129,58 51.459,59 53.236,60 0.023,61 0.524,62 0.002,63 0.078,64 42.74,66 -0.102,67 5.99}
{0 CHEMBL271602,1 3.262,2 -0.131,3 -0.056,4 -0.037,5 1.004,6 0.994,7 1,9 2.345,10 18.011,13 -0.041,14 0.96,15 -0.166,17 -0.013,18 23.225,21 -0.265,22 1.045,23 0.955,24 3.391,25 1.133,26 1.253,27 1,28 1,29 -0.127,30 4,31 0.909,32 53.236,33 1.129,34 0.081,35 1.046,36 3,37 -0.118,38 4,39 0.105,40 0.027,41 0.773,42 0.963,43 0.036,46 0.332,47 0.776,48 0.033,49 3,50 0.907,51 2,54 1.075,55 42.74,56 3.479,57 0.129,58 51.459,59 53.236,60 0.023,61 0.524,62 -0.036,63 0.078,64 42.74,66 0.003,67 5.15}
{0 CHEMBL271679,1 3.242,2 -0.114,3 -0.046,4 -0.029,5 0.989,6 0.97,7 1,9 2.236,10 18.011,13 0.007,14 1.014,15 -0.255,17 -0.041,18 14.4,21 -0.244,22 0.971,23 0.925,24 3.142,25 1.137,26 1.191,27 1,28 1,29 -0.031,30 3,31 0.765,32 53.236,33 1.226,34 0.016,35 0.976,36 3,37 -0.032,38 4,39 0.114,40 -0.121,41 0.81,42 1.103,43 -0.006,46 0.293,47 0.749,48 0.046,49 3,50 1.025,51 2,54 1.073,55 42.74,56 3.275,57 0.183,58 51.459,59 53.236,60 0.01,61 0.418,62 -0.057,63 0.079,64 42.74,66 -0.071,67 6.68}
{0 CHEMBL272275,1 2.755,2 -0.12,3 -0.136,4 -0.123,5 1.069,6 1.061,7 1,9 3.742,10 34.184,13 -0.108,14 0.974,15 -0.013,17 -0.102,18 89.781,19 1,20 1,21 -0.392,22 1.05,23 0.961,24 5.983,25 1.15,26 1.149,27 1,28 1,29 -0.111,30 6,31 0.922,32 72.104,33 0.811,34 0.421,35 1.056,36 4,37 -0.109,38 6,39 0.095,40 -0.122,41 0.706,42 1.096,43 0.102,44 2,46 0.832,47 1.014,48 0.103,49 2,50 0.948,51 3,54 1.155,55 71.73,56 3.947,57 -0.108,58 97.249,59 97.249,60 -0.017,61 0.712,62 -0.046,63 0.077,64 71.73,65 3,66 0.096,67 6.959}
{0 CHEMBL272579,1 2.746,2 -0.104,3 -0.098,4 -0.085,5 1.046,6 1.031,7 1,9 3.674,10 34.184,13 -0.086,14 1.06,15 -0.09,17 -0.072,18 89.781,19 1,20 1,21 -0.372,22 1.079,23 1.046,24 5.279,25 1.131,26 1.182,27 1,28 1,29 -0.126,30 5,31 0.88,32 72.104,33 1.061,34 0.394,35 1.093,36 4,37 -0.127,38 6,39 0.1,40 -0.13,41 0.719,42 1.119,43 0.098,44 2,45 2,46 0.711,47 1.065,48 0.098,49 2,50 1.047,51 3,54 1.126,55 84.87,56 3.9,57 -0.122,58 106.757,59 106.757,60 -0.021,61 0.606,62 -0.038,63 0.075,64 84.87,65 3,66 0.064,67 6.602}
{0 CHEMBL272933,1 3.31,2 -0.305,3 -0.292,4 -0.287,5 1.211,6 1.21,7 1,9 2.449,10 18.011,13 0.163,14 0.996,15 -0.188,17 -0.122,18 32.05,21 -0.284,22 1.005,23 0.76,24 3.307,25 1.331,26 1.225,27 1,28 1,29 -0.09,30 4,31 0.773,32 53.236,33 1.121,34 0.081,35 1.012,36 4,37 -0.084,38 4,39 0.098,40 -0.019,41 0.739,42 0.947,43 -0.057,46 0.386,47 0.761,48 0.065,49 4,50 1.186,51 2,54 1.075,55 42.74,56 3.649,57 0.128,58 51.459,59 53.236,60 0.034,61 0.597,62 -0.081,63 0.076,64 42.74,66 -0.159,67 6.2}
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