@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1825

@attribute molecule_id {CHEMBL103667,CHEMBL104991,CHEMBL108710,CHEMBL109264,CHEMBL109316,CHEMBL110110,CHEMBL110421,CHEMBL110949,CHEMBL110956,CHEMBL111111,CHEMBL111503,CHEMBL111544,CHEMBL111560,CHEMBL111973,CHEMBL113442,CHEMBL114343,CHEMBL11440,CHEMBL124456,CHEMBL124743,CHEMBL124975,CHEMBL125522,CHEMBL125632,CHEMBL125674,CHEMBL125687,CHEMBL125787,CHEMBL126246,CHEMBL126249,CHEMBL126283,CHEMBL126353,CHEMBL126415,CHEMBL126434,CHEMBL126450,CHEMBL126511,CHEMBL126646,CHEMBL126805,CHEMBL126806,CHEMBL126816,CHEMBL126817,CHEMBL126867,CHEMBL126912,CHEMBL126945,CHEMBL127003,CHEMBL127042,CHEMBL127081,CHEMBL127144,CHEMBL127148,CHEMBL127149,CHEMBL127154,CHEMBL127192,CHEMBL127198,CHEMBL127259,CHEMBL127280,CHEMBL127291,CHEMBL127390,CHEMBL127466,CHEMBL127478,CHEMBL127989,CHEMBL127990,CHEMBL128952,CHEMBL129792,CHEMBL1299281,CHEMBL1299367,CHEMBL1299637,CHEMBL1299751,CHEMBL1302130,CHEMBL1302600,CHEMBL1305007,CHEMBL1305184,CHEMBL1306769,CHEMBL1308276,CHEMBL1312200,CHEMBL1314048,CHEMBL1314651,CHEMBL1316316,CHEMBL1319304,CHEMBL1320366,CHEMBL1321508,CHEMBL1323512,CHEMBL1325227,CHEMBL1325644,CHEMBL1325856,CHEMBL1327036,CHEMBL1327276,CHEMBL1328062,CHEMBL1329930,CHEMBL1331314,CHEMBL1332003,CHEMBL1333554,CHEMBL1333593,CHEMBL1333821,CHEMBL1333987,CHEMBL1334593,CHEMBL1335978,CHEMBL1336829,CHEMBL1338507,CHEMBL1341697,CHEMBL1342760,CHEMBL1345225,CHEMBL1346587,CHEMBL1346782,CHEMBL1349185,CHEMBL1351584,CHEMBL1354394,CHEMBL1354593,CHEMBL1360862,CHEMBL1361156,CHEMBL1363341,CHEMBL1364793,CHEMBL1369425,CHEMBL1369879,CHEMBL1370066,CHEMBL1370183,CHEMBL1372308,CHEMBL1372398,CHEMBL1373066,CHEMBL1377340,CHEMBL1377693,CHEMBL1380813,CHEMBL1380946,CHEMBL1382232,CHEMBL1384652,CHEMBL1384893,CHEMBL1386167,CHEMBL1387232,CHEMBL1387448,CHEMBL1387990,CHEMBL1388113,CHEMBL1388356,CHEMBL1392142,CHEMBL1393375,CHEMBL1394462,CHEMBL1397246,CHEMBL1400601,CHEMBL1401026,CHEMBL1405076,CHEMBL1405985,CHEMBL1407805,CHEMBL1408298,CHEMBL1410618,CHEMBL1411091,CHEMBL1411639,CHEMBL1411903,CHEMBL1411912,CHEMBL1412853,CHEMBL1415184,CHEMBL1417851,CHEMBL1419822,CHEMBL1420187,CHEMBL142115,CHEMBL1424118,CHEMBL1424982,CHEMBL1426966,CHEMBL1427550,CHEMBL143134,CHEMBL1433326,CHEMBL143373,CHEMBL1433943,CHEMBL1434007,CHEMBL1434502,CHEMBL143886,CHEMBL1439726,CHEMBL1441295,CHEMBL1444568,CHEMBL1445071,CHEMBL1445206,CHEMBL1446570,CHEMBL1447125,CHEMBL1448844,CHEMBL1449663,CHEMBL1450208,CHEMBL1450407,CHEMBL1450483,CHEMBL1452157,CHEMBL1453730,CHEMBL1461631,CHEMBL1462906,CHEMBL1464332,CHEMBL1465706,CHEMBL1466495,CHEMBL1468181,CHEMBL1468596,CHEMBL1468879,CHEMBL1472084,CHEMBL1472304,CHEMBL1472748,CHEMBL1480238,CHEMBL1481543,CHEMBL1481570,CHEMBL1481689,CHEMBL1482357,CHEMBL1484482,CHEMBL1485417,CHEMBL1487136,CHEMBL1487641,CHEMBL1488993,CHEMBL1489105,CHEMBL1491481,CHEMBL1491541,CHEMBL1492752,CHEMBL1495977,CHEMBL1500624,CHEMBL1501470,CHEMBL1502127,CHEMBL1504170,CHEMBL1508723,CHEMBL1515929,CHEMBL1519375,CHEMBL1519988,CHEMBL1521474,CHEMBL1524014,CHEMBL1525546,CHEMBL1525735,CHEMBL1525854,CHEMBL1525940,CHEMBL1526705,CHEMBL1528258,CHEMBL1529395,CHEMBL1529494,CHEMBL1529741,CHEMBL1530557,CHEMBL1531328,CHEMBL1532172,CHEMBL1532328,CHEMBL1534716,CHEMBL1535050,CHEMBL1537124,CHEMBL1538154,CHEMBL1538784,CHEMBL1541475,CHEMBL1542483,CHEMBL1542558,CHEMBL1542713,CHEMBL1543504,CHEMBL1554526,CHEMBL1556990,CHEMBL1562608,CHEMBL1562819,CHEMBL1565083,CHEMBL1567543,CHEMBL1567684,CHEMBL1568877,CHEMBL1569174,CHEMBL1569954,CHEMBL1569988,CHEMBL1571150,CHEMBL1573795,CHEMBL1574961,CHEMBL1578700,CHEMBL1580939,CHEMBL1581027,CHEMBL1586616,CHEMBL1595049,CHEMBL1595779,CHEMBL1595790,CHEMBL1597561,CHEMBL1599782,CHEMBL1600776,CHEMBL1603938,CHEMBL1606820,CHEMBL1607172,CHEMBL1607187,CHEMBL1608707,CHEMBL1611733,CHEMBL1612423,CHEMBL169239,CHEMBL169795,CHEMBL1698072,CHEMBL1698552,CHEMBL1698647,CHEMBL1699128,CHEMBL1699379,CHEMBL1699939,CHEMBL1700026,CHEMBL1700382,CHEMBL1700405,CHEMBL1700576,CHEMBL1700643,CHEMBL1700774,CHEMBL1700826,CHEMBL1700889,CHEMBL1701049,CHEMBL1701407,CHEMBL1702238,CHEMBL1702900,CHEMBL1702956,CHEMBL1703491,CHEMBL1703493,CHEMBL1703685,CHEMBL1704728,CHEMBL170479,CHEMBL1704929,CHEMBL1705002,CHEMBL1705192,CHEMBL1705298,CHEMBL1706268,CHEMBL1706335,CHEMBL1706382,CHEMBL1706542,CHEMBL1706800,CHEMBL1706944,CHEMBL1708215,CHEMBL1708434,CHEMBL1708503,CHEMBL170855,CHEMBL1708871,CHEMBL170920,CHEMBL1709366,CHEMBL1709705,CHEMBL1710033,CHEMBL1710228,CHEMBL1711273,CHEMBL1711631,CHEMBL171179,CHEMBL1711872,CHEMBL1712022,CHEMBL1712058,CHEMBL1712964,CHEMBL1713298,CHEMBL171406,CHEMBL1714566,CHEMBL1714724,CHEMBL1715638,CHEMBL1716085,CHEMBL1716673,CHEMBL1716972,CHEMBL1717116,CHEMBL1717353,CHEMBL1717510,CHEMBL1717950,CHEMBL1718692,CHEMBL1718730,CHEMBL1718809,CHEMBL1719080,CHEMBL1719188,CHEMBL1719472,CHEMBL1719579,CHEMBL171989,CHEMBL1719980,CHEMBL1720257,CHEMBL1720861,CHEMBL1721154,CHEMBL1721360,CHEMBL1721926,CHEMBL1723575,CHEMBL1723582,CHEMBL1724688,CHEMBL1725059,CHEMBL1725440,CHEMBL1725712,CHEMBL1726092,CHEMBL1726554,CHEMBL172669,CHEMBL1726725,CHEMBL1727158,CHEMBL1727369,CHEMBL1727785,CHEMBL1727981,CHEMBL1728008,CHEMBL1728408,CHEMBL1728652,CHEMBL1729147,CHEMBL1729430,CHEMBL1729457,CHEMBL1729511,CHEMBL1729949,CHEMBL1730320,CHEMBL1730398,CHEMBL1731457,CHEMBL1731580,CHEMBL1731582,CHEMBL1731586,CHEMBL1731774,CHEMBL1732337,CHEMBL1732490,CHEMBL1732655,CHEMBL1732803,CHEMBL1732865,CHEMBL1732890,CHEMBL1733271,CHEMBL1733280,CHEMBL1733730,CHEMBL1734357,CHEMBL1734509,CHEMBL1735377,CHEMBL1735630,CHEMBL1735926,CHEMBL1736760,CHEMBL1736791,CHEMBL174253,CHEMBL174254,CHEMBL18701,CHEMBL187092,CHEMBL229012,CHEMBL255489,CHEMBL263480,CHEMBL279785,CHEMBL306090,CHEMBL318810,CHEMBL320347,CHEMBL321032,CHEMBL322553,CHEMBL322814,CHEMBL323009,CHEMBL327083,CHEMBL333333,CHEMBL334207,CHEMBL336001,CHEMBL338340,CHEMBL338765,CHEMBL339952,CHEMBL340097,CHEMBL340346,CHEMBL340827,CHEMBL341012,CHEMBL341096,CHEMBL344625,CHEMBL344800,CHEMBL352725,CHEMBL354257,CHEMBL355042,CHEMBL368458,CHEMBL414243,CHEMBL414429,CHEMBL418836,CHEMBL419204,CHEMBL419775,CHEMBL423609,CHEMBL433314,CHEMBL435014,CHEMBL544359,CHEMBL545531,CHEMBL552443,CHEMBL555277,CHEMBL57267,CHEMBL599890,CHEMBL628,CHEMBL63,CHEMBL65374,CHEMBL67930,CHEMBL72511,CHEMBL76297,CHEMBL88935,CHEMBL89890}
@attribute LOC numeric
@attribute MATS1v numeric
@attribute Eig04_AEA.ri. numeric
@attribute ATS4p numeric
@attribute Eig04_EA.ri. numeric
@attribute SpMax2_Bh.v. numeric
@attribute ATS4i numeric
@attribute MCD numeric
@attribute ATS3p numeric
@attribute Eig04_EA.ed. numeric
@attribute SM13_AEA.dm. numeric
@attribute ATS4e numeric
@attribute TPC numeric
@attribute Eig04_EA numeric
@attribute SM12_AEA.bo. numeric
@attribute RBF numeric
@attribute RCI numeric
@attribute RFD numeric
@attribute ATSC6i numeric
@attribute ATSC4i numeric
@attribute Eig10_AEA.ed. numeric
@attribute Eig04_EA.bo. numeric
@attribute SM14_AEA.ri. numeric
@attribute Wap numeric
@attribute ATS5p numeric
@attribute nArOR numeric
@attribute ATSC3i numeric
@attribute MATS3v numeric
@attribute ATS4v numeric
@attribute ATSC4p numeric
@attribute ATS3e numeric
@attribute Eig10_EA.ed. numeric
@attribute SM05_AEA.ri. numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig05_EA.ri. numeric
@attribute Se numeric
@attribute ATSC2i numeric
@attribute ATSC4v numeric
@attribute GNar numeric
@attribute SssNH numeric
@attribute ATS5i numeric
@attribute SpMax2_Bh.p. numeric
@attribute SpMax1_Bh.i. numeric
@attribute ATS3v numeric
@attribute X4 numeric
@attribute Eig09_AEA.ed. numeric
@attribute ATSC7i numeric
@attribute Eig09_AEA.ri. numeric
@attribute Eig09_EA.ed. numeric
@attribute SM04_AEA.ri. numeric
@attribute Ram numeric
@attribute ATS6p numeric
@attribute ATS3i numeric
@attribute X5sol numeric
@attribute SAtot numeric
@attribute SpMin1_Bh.s. numeric
@attribute Eta_C numeric
@attribute Eig09_EA.ri. numeric
@attribute TIC1 numeric
@attribute Eig07_AEA.ed. numeric
@attribute ATSC4m numeric
@attribute PDI numeric
@attribute TIC3 numeric
@attribute C.005 numeric
@attribute ATSC5i numeric
@attribute SpMaxA_EA.bo. numeric
@attribute Eig04_AEA.bo. numeric
@attribute pXC50 numeric

@data
{1 0.651,2 -0.005,3 3.496,4 4.494,5 2.449,6 3.933,7 5.615,8 0.692,9 4.489,10 7.766,11 7.766,12 5.354,13 8.452,14 2.54,15 2.54,16 0.1,17 1.074,18 0.074,19 2.014,20 2.375,21 4.433,22 3.226,23 3.226,24 65902,25 4.402,26 1,27 2.215,28 -0.131,29 4.385,30 16.419,31 5.224,32 3.995,33 3.995,34 3.09,35 2.325,36 75.629,37 1.786,38 24.524,39 2.088,40 6.053,41 5.537,42 3.922,43 4.142,44 4.408,45 11.568,46 4.668,47 2.159,48 2.794,49 4.897,50 4.897,51 13,52 4.38,53 5.428,54 9.739,55 704.801,56 1.294,57 39.35,58 1.783,59 266.431,60 5.051,61 49.157,62 0.975,63 390.539,65 2.184,66 0.106,67 3.865,68 6.108}
{0 CHEMBL104991,1 0.651,2 -0.015,3 3.487,4 4.472,5 2.417,6 3.907,7 5.587,8 0.692,9 4.461,10 7.766,11 7.766,12 5.33,13 8.452,14 2.54,15 2.54,16 0.101,17 1.074,18 0.074,19 1.981,20 2.312,21 4.433,22 3.226,23 3.226,24 65902,25 4.38,26 1,27 2.188,28 -0.114,29 4.369,30 15.778,31 5.209,32 3.995,33 3.995,34 3.09,35 2.308,36 74.847,37 1.783,38 23.632,39 2.088,40 6.01,41 5.524,42 3.887,43 4.14,44 4.389,45 11.568,46 4.668,47 2.137,48 2.792,49 4.897,50 4.897,51 13,52 4.355,53 5.415,54 9.739,55 699.482,56 1.294,57 38.969,58 1.778,59 271.109,60 5.051,61 47.861,62 0.972,63 391.613,65 2.141,66 0.106,67 3.865,68 6.276}
{0 CHEMBL108710,1 2.268,2 -0.09,3 3.364,4 3.942,5 2.32,6 3.558,7 4.955,8 0.323,9 3.955,10 6.413,11 6.413,12 4.828,13 7.298,14 2.373,15 2.373,16 0.246,17 1.2,18 0.2,19 1.19,20 1.196,21 3.3,22 2.829,23 2.829,24 13202,25 3.933,27 1.213,28 0.247,29 3.984,30 8.812,31 4.835,32 1.744,33 1.744,34 2.667,35 2.247,36 57.651,37 1.062,38 10.358,39 1.924,41 5.021,42 3.55,43 4.039,44 3.966,45 8.112,46 3.551,47 1.243,48 2.201,49 2.656,50 2.656,51 9,52 3.95,53 5.016,54 5.918,55 585.137,56 1.252,57 28.166,58 1.176,59 192.709,60 4.789,61 26.983,62 0.89,63 256.418,65 1.184,66 0.131,67 3.659,68 4.959}
{0 CHEMBL109264,1 0.81,2 0.001,3 3.521,4 4.23,5 2.493,6 3.849,7 5.183,8 0.636,9 4.213,10 7.024,11 7.024,12 5.009,13 7.597,14 2.533,15 2.533,16 0.133,17 1.095,18 0.095,19 1.654,20 1.676,21 3.641,22 3.177,23 3.177,24 18514,25 4.233,26 2,27 1.502,28 -0.064,29 4.193,30 11.821,31 4.882,32 3.103,33 3.103,34 2.874,35 2.197,36 57.56,37 1.232,38 14.53,39 2.061,40 2.88,41 5.252,42 3.852,43 4.078,44 4.183,45 10.355,46 4.169,47 1.645,48 2.494,49 3.388,50 3.388,51 11,52 4.221,53 5.039,54 8.404,55 566.769,56 1.253,57 26.737,58 1.461,59 191.627,60 4.998,61 31.586,62 0.971,63 276.6,64 2,65 1.704,66 0.116,67 3.877,68 4.076}
{0 CHEMBL109316,1 1.209,2 -0.003,3 3.098,4 3.975,5 2.093,6 3.837,7 4.875,8 0.577,9 3.921,10 6.542,11 6.542,12 4.735,13 7.12,14 2.098,15 2.098,16 0.133,17 1.133,18 0.133,19 1.161,20 1.229,21 3.612,22 2.692,23 2.692,24 9832,25 3.976,26 2,27 1.084,28 -0.032,29 3.973,30 8.81,31 4.59,32 2.21,33 2.21,34 2.869,35 2.07,36 44.134,37 0.899,38 9.983,39 1.992,41 4.973,42 3.835,43 4.07,44 3.929,45 8.321,46 3.618,47 1.062,48 1.995,49 2.573,50 2.573,51 10,52 3.894,53 4.715,54 6.713,55 452.577,56 1.245,57 19.65,58 0.984,59 150.742,60 4.378,61 21.813,62 0.927,63 197.82,64 2,65 1.257,66 0.149,67 3.476,68 4.222}
{0 CHEMBL110110,1 1.203,2 -0.002,3 3.066,4 3.986,5 2.093,6 3.837,7 4.907,8 0.6,9 3.934,10 6.531,11 6.531,12 4.75,13 7.072,14 2.026,15 2.026,16 0.13,17 1.133,18 0.133,19 1.227,20 1.26,21 3.16,22 2.687,23 2.687,24 9380,25 3.999,26 2,27 1.121,28 0.056,29 3.966,30 9.04,31 4.612,32 1.475,33 1.475,34 2.859,35 1.968,36 44.691,37 0.928,38 11.049,39 2.015,41 5.006,42 3.835,43 4.071,44 3.923,45 8.188,46 3.618,47 1.099,48 1.942,49 2.21,50 2.21,51 9,52 3.929,53 4.764,54 6.525,55 450.064,56 1.282,57 19.476,58 0.934,59 150.858,60 4.257,61 24.081,62 0.926,63 202.705,64 2,65 1.293,66 0.154,67 3.441,68 5.125}
{0 CHEMBL110421,1 1.36,2 -0.007,3 3.299,4 4.084,5 2.273,6 3.84,7 5.003,8 0.536,9 4.004,10 7.297,11 7.297,12 4.861,13 7.268,14 2.312,15 2.312,16 0.14,17 1.133,18 0.133,19 1.332,20 1.413,21 3.712,22 2.928,23 2.928,24 11643,25 4.088,26 2,27 1.215,28 -0.033,29 4.08,30 9.747,31 4.665,32 2.65,33 2.65,34 2.892,35 2.129,36 49.12,37 1.008,38 11.589,39 1.972,41 5.137,42 3.837,43 4.078,44 4.018,45 8.889,46 4.117,47 1.291,48 2.233,49 2.997,50 2.997,51 11,52 4.023,53 4.787,54 7.045,55 487.778,56 1.247,57 22.486,58 1.228,59 171.774,60 4.658,61 25.658,62 0.942,63 229.549,64 3,65 1.447,66 0.142,67 3.648,68 6.347}
{0 CHEMBL110949,1 1.553,2 0.009,3 3.121,4 4.143,5 2.125,6 3.841,7 5.122,8 0.5,9 4.108,10 6.557,11 6.557,12 4.943,13 7.402,14 2.099,15 2.099,16 0.172,17 1.133,18 0.133,19 1.653,20 1.495,21 3.614,22 2.693,23 2.693,24 14380,25 4.214,26 2,27 1.436,28 0.125,29 4.12,30 10.853,31 4.907,32 2.496,33 2.496,34 2.873,35 2.093,36 56.443,37 1.199,38 13.996,39 1.993,41 5.125,42 3.838,43 4.074,44 4.079,45 8.95,46 3.618,47 1.648,48 2.344,49 2.72,50 2.72,51 10,52 4.248,53 5.098,54 7.513,55 550.893,56 1.251,57 27.607,58 1.329,59 195.667,60 4.461,61 31.865,62 0.944,63 267.702,65 1.552,66 0.13,67 3.476,68 4.26}
{0 CHEMBL110956,1 1.264,2 -0.017,3 3.556,4 4.221,5 2.494,6 3.874,7 5.083,8 0.613,9 4.167,10 8.561,11 8.561,12 4.94,13 7.952,14 2.578,15 2.578,16 0.127,17 1.211,18 0.211,19 1.52,20 1.524,21 4.141,22 3.126,23 3.126,24 28880,25 4.215,26 2,27 1.313,28 -0.041,29 4.195,30 11.277,31 4.771,32 3.123,33 3.123,34 2.924,35 2.124,36 52.902,37 1.092,38 12.897,39 2.046,41 5.182,42 3.87,43 4.152,44 4.159,45 10.077,46 4.393,47 1.399,48 2.521,49 4.143,50 4.143,51 12,52 4.147,53 4.893,54 8.533,55 521.012,56 1.293,57 25.184,58 1.461,59 174.08,60 4.993,61 27.291,62 0.968,63 241.894,64 3,65 1.58,66 0.132,67 3.85,68 5.328}
{0 CHEMBL111111,1 1.379,2 -0.031,3 3.615,4 4.337,5 2.527,6 3.853,7 5.356,8 0.484,9 4.255,10 8.849,11 8.849,12 5.155,13 7.523,14 2.655,15 2.655,16 0.133,17 1.133,18 0.133,19 1.659,20 1.835,21 4.13,22 3.136,23 3.136,24 15968,25 4.31,26 2,27 1.521,28 -0.159,29 4.269,30 14.333,31 4.892,32 2.975,33 2.975,34 3.233,35 2.138,36 58.552,37 1.216,38 19.116,39 1.931,41 5.362,42 3.851,43 4.094,44 4.218,45 9.187,46 4.39,47 1.572,48 2.512,49 4.136,50 4.136,51 13,52 4.237,53 5.027,54 7.488,55 587.725,56 1.291,57 30.894,58 1.461,59 189.485,60 4.993,61 39.514,62 0.913,63 265.949,64 3,65 1.783,66 0.128,67 3.884,68 5.377}
{0 CHEMBL111503,1 1.508,2 -0.019,3 3.251,4 4.085,5 2.231,6 3.838,7 5.012,8 0.536,9 4.029,10 6.56,11 6.56,12 4.855,13 7.214,14 2.252,15 2.252,16 0.135,17 1.133,18 0.133,19 1.456,20 1.405,21 3.618,22 2.766,23 2.766,24 10914,25 4.107,26 2,27 1.289,28 0.075,29 4.067,30 10.005,31 4.741,32 2.21,33 2.21,34 2.874,35 2.093,36 50.676,37 1.082,38 12.372,39 1.993,40 2.727,41 5.124,42 3.836,43 4.073,44 4.018,45 8.852,46 3.624,47 1.421,48 2.124,49 2.722,50 2.722,51 10,52 4.088,53 4.906,54 6.864,55 501.486,56 1.252,57 23.317,58 1.114,59 174.832,60 4.397,61 27.175,62 0.943,63 239.928,64 2,65 1.465,66 0.139,67 3.572,68 4.276}
{0 CHEMBL111544,1 1.354,2 -0.04,3 3.27,4 4.126,5 2.173,6 3.845,7 4.925,8 0.517,9 4.065,10 7.645,11 7.645,12 4.821,13 7.361,14 2.333,15 2.333,16 0.146,17 1.133,18 0.133,19 1.244,20 1.228,21 4.089,22 3.03,23 3.03,24 12961,25 4.102,26 2,27 1.07,28 0.004,29 4.124,30 9.84,31 4.645,32 2.856,33 2.856,34 2.885,35 2.168,36 47.665,37 0.923,38 9.58,39 1.954,41 5.049,42 3.844,43 4.07,44 4.066,45 9.263,46 4.381,47 1.157,48 2.487,49 4.111,50 4.111,51 12,52 4.06,53 4.739,54 8.335,55 516.175,56 1.247,57 26.201,58 1.345,59 163.58,60 4.732,61 24.35,62 0.937,63 205.555,64 3,65 1.321,66 0.141,67 3.689,68 5.102}
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{0 CHEMBL111973,1 1.152,2 0.033,3 3.115,4 3.889,5 2.111,6 3.832,7 4.818,8 0.625,9 3.87,10 6.426,11 6.426,12 4.65,13 6.951,14 2.097,15 2.097,16 0.119,17 1.133,18 0.133,19 1.063,20 1.172,21 3.414,22 2.681,23 2.681,24 7986,25 3.869,26 1,27 1.067,28 -0.048,29 3.863,30 8.114,31 4.541,32 2.21,33 2.21,34 2.813,35 2.093,36 40.698,37 0.873,38 9.752,39 2.015,41 4.859,42 3.834,43 4.07,44 3.856,45 7.556,46 3.611,47 0.917,48 1.998,49 2.275,50 2.275,51 9,52 3.783,53 4.69,54 6.161,55 405.393,56 1.245,57 16.978,58 0.988,59 138.612,60 4.065,61 21.104,62 0.97,63 182.122,64 1,65 1.163,66 0.16,67 3.473,68 4.208}
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{0 CHEMBL57267,1 0.897,2 -0.003,3 3.156,4 3.964,5 2.128,6 3.809,7 4.814,8 0.75,9 3.946,10 6.22,11 6.22,12 4.585,13 6.78,14 2.176,15 2.176,16 0.049,17 1.133,18 0.133,19 0.872,20 1.238,21 2.667,22 2.889,23 2.889,24 6709,25 3.78,27 1.047,28 -0.14,29 3.754,30 10.848,31 4.393,32 -0.527,33 -0.527,34 2.684,35 1.544,36 38.291,37 0.936,38 13.351,39 2.048,41 4.727,42 3.813,43 4.159,44 3.799,45 6.229,46 3.414,47 0.678,48 1.639,49 1.877,50 1.877,51 8,52 3.532,53 4.556,54 5.716,55 373.247,56 1.194,57 15.883,58 0.65,59 119.053,60 3.778,61 29.105,62 1.007,63 171.111,64 3,65 1.065,66 0.21,67 3.54,68 6.118}
{0 CHEMBL599890,1 0.92,2 -0.034,3 3.007,4 2.852,5 1.987,6 3.677,7 4.059,8 0.526,9 2.964,10 5.33,11 5.33,12 3.913,13 6.001,14 2.015,15 2.015,16 0.148,17 1,19 0.313,20 0.435,21 2.444,22 2.633,23 2.633,24 2700,25 2.619,27 0.485,28 -0.176,29 2.984,30 2.112,31 3.917,32 -0.601,33 -0.601,34 2.789,35 1.288,36 28.029,37 0.537,38 2.062,39 1.965,40 2.151,41 3.841,42 3.632,43 4.01,44 3.093,45 4.943,46 3.121,47 0.29,48 1.611,49 1.476,50 1.476,51 6,52 2.597,53 4.036,54 2.857,55 302.913,56 0.84,57 9.987,58 0.608,59 106.702,60 3.407,61 7.175,62 0.905,63 115.457,65 0.343,66 0.201,67 3.413,68 4.699}
{0 CHEMBL628,1 1.818,2 -0.118,3 3.271,4 3.633,5 2.234,6 3.6,7 4.858,8 0.45,9 3.663,10 5.182,11 5.182,12 4.635,13 6.368,14 2.226,15 2.226,16 0.128,17 1.222,18 0.222,19 0.738,20 0.961,21 2.547,22 2.709,23 2.709,24 3856,25 3.518,27 0.961,28 -0.076,29 3.607,30 5.68,31 4.495,32 -0.14,33 -0.14,34 2.466,35 1.577,36 38.574,37 0.857,38 9.102,39 1.911,41 4.716,42 3.603,43 4.082,44 3.641,45 5.786,46 3.056,47 0.623,48 1.457,49 1.089,50 1.089,51 8,52 3.428,53 4.686,54 4.158,55 375.392,56 1.308,57 16.357,58 0.447,59 119.179,60 3.607,61 24.74,62 0.922,63 177.157,64 2,65 0.828,66 0.202,67 3.547,68 4.071}
{0 CHEMBL63,1 0.764,2 0.015,3 3.151,4 3.69,5 2.133,6 3.707,7 4.789,8 0.8,9 3.789,10 6.036,11 6.036,12 4.553,13 6.503,14 2.152,15 2.152,16 0.093,17 1,19 0.913,20 0.946,21 2.975,22 2.515,23 2.515,24 4783,25 3.694,26 2,27 1.071,28 -0.073,29 3.589,30 7.857,31 4.681,32 1.021,33 1.021,34 2.61,35 1.454,36 40.92,37 0.921,38 10.899,39 2.107,40 2.878,41 4.688,42 3.719,43 4.031,44 3.682,45 5.971,46 3,47 0.864,48 1.618,49 1.372,50 1.372,51 6,52 3.642,53 4.906,54 4.12,55 373.045,56 1.293,57 17.483,58 0.618,59 128.663,60 3.417,61 22.335,62 0.953,63 190.905,64 1,65 0.936,66 0.179,67 3.457,68 4.921}
{0 CHEMBL65374,1 0.832,2 0.082,3 3.226,4 3.626,5 2.177,6 3.86,7 4.617,8 0.696,9 3.755,10 6.657,11 6.657,12 4.448,13 6.934,14 2.262,15 2.262,16 0.081,17 1.125,18 0.125,19 0.655,20 0.944,21 3.434,22 3.164,23 3.164,24 8991,25 3.447,27 0.933,28 -0.136,29 3.614,30 6.623,31 4.392,32 1.978,33 1.978,34 2.751,35 1.83,36 35.931,37 0.715,38 7.316,39 2.041,40 2.556,41 4.474,42 3.85,43 4.114,44 3.741,45 6.785,46 3.501,47 0.613,48 2,49 2.323,50 2.323,51 8,52 3.337,53 4.538,54 5.493,55 373.279,56 1.283,57 12.485,58 1,59 107.086,60 3.773,61 16.443,62 0.971,63 164.77,65 0.801,66 0.177,67 3.706,68 5.658}
{0 CHEMBL67930,1 0.5,2 0.043,3 2.503,4 3.413,5 1.487,6 3.806,7 4.205,8 0.938,9 3.572,10 4.312,11 4.312,12 3.986,13 6.319,14 1.532,15 1.532,16 0.034,17 1.133,18 0.133,19 0.301,20 0.705,21 2,22 2.298,23 2.298,24 3840,25 3.107,27 0.642,28 -0.105,29 3.213,30 6.121,31 4.007,32 -1.921,33 -1.921,34 2.578,35 1.393,36 26.596,37 0.533,38 6.878,39 2.174,41 3.884,42 3.816,43 4.093,44 3.417,45 4.921,46 2.545,47 0.42,48 0.796,49 -0.414,50 -0.414,51 5,52 2.983,53 4.177,54 4.838,55 272.371,56 1.153,57 9.663,58 -0.182,59 75.627,60 3.414,61 16.607,62 1.048,63 113.627,65 0.493,66 0.247,67 3.032,68 4.699}
{0 CHEMBL72511,1 2.205,2 0.009,3 3.36,4 4.213,5 2.332,6 3.707,7 5.445,8 0.214,9 4.139,10 6.887,11 6.887,12 5.206,13 6.349,14 2.369,15 2.369,16 0.158,17 1,19 1.591,20 1.672,21 3.351,22 2.859,23 2.859,24 3276,25 4.207,26 1,27 1.477,28 -0.179,29 4.16,30 11.594,31 4.929,32 1.144,33 1.144,34 3.164,35 2.228,36 57.756,37 1.137,38 18.14,39 1.797,40 6.661,41 5.415,42 3.707,43 4.016,44 4.082,45 6.856,46 3.414,47 1.571,48 1.898,49 2.275,50 2.275,51 10,52 4.202,53 5.107,54 5.068,55 611.127,56 1.314,57 30.625,58 0.894,59 207.017,60 4.262,61 44.174,62 0.835,63 279.681,64 2,65 1.639,66 0.134,67 3.654,68 7.319}
{0 CHEMBL76297,1 2.238,2 0.03,3 3.288,4 4.133,5 2.281,6 3.706,7 5.393,8 0.231,9 4.084,10 6.701,11 6.701,12 5.145,13 6.146,14 2.285,15 2.285,16 0.151,17 1,19 1.527,20 1.568,21 3.2,22 2.748,23 2.748,24 2482,25 4.129,27 1.412,28 -0.189,29 4.082,30 10.705,31 4.883,32 0.806,33 0.806,34 3.162,35 2.101,36 53.545,37 1.091,38 16.924,39 1.802,40 6.667,41 5.325,42 3.707,43 4.013,44 4.013,45 6.394,46 3.247,47 1.502,48 1.875,49 2.136,50 2.136,51 9,52 4.153,53 5.072,54 4.723,55 569.935,56 1.314,57 27.719,58 0.872,59 187.854,60 3.861,61 41.777,62 0.837,63 252.786,64 1,65 1.529,66 0.142,67 3.554,68 6.032}
{0 CHEMBL88935,1 1.363,2 -0.04,3 3.196,4 4.025,5 2.139,6 3.837,7 4.929,8 0.556,9 3.96,10 6.554,11 6.554,12 4.792,13 7.168,14 2.22,15 2.22,16 0.146,17 1.133,18 0.133,19 1.273,20 1.293,21 3.618,22 2.751,23 2.751,24 10343,25 4.035,26 2,27 1.125,28 -0.025,29 4.018,30 9.319,31 4.62,32 2.21,33 2.21,34 2.87,35 2.093,36 47.018,37 0.952,38 10.661,39 1.992,41 5.051,42 3.835,43 4.071,44 3.969,45 8.408,46 3.621,47 1.208,48 2.025,49 2.661,50 2.661,51 10,52 3.987,53 4.743,54 6.803,55 473.371,56 1.247,57 21.12,58 1.013,59 151.497,60 4.395,61 23.937,62 0.935,63 205.555,64 3,65 1.344,66 0.144,67 3.557,68 5.538}
{0 CHEMBL89890,1 1.209,2 0.012,3 3.12,4 3.993,5 2.124,6 3.838,7 4.908,8 0.577,9 3.937,10 6.542,11 6.542,12 4.754,13 7.12,14 2.098,15 2.098,16 0.13,17 1.133,18 0.133,19 1.26,20 1.282,21 3.612,22 2.692,23 2.692,24 9832,25 4.003,26 2,27 1.133,28 -0.035,29 3.982,30 8.956,31 4.608,32 2.21,33 2.21,34 2.871,35 2.093,36 44.909,37 0.941,38 10.662,39 1.992,41 5.004,42 3.835,43 4.071,44 3.939,45 8.321,46 3.618,47 1.16,48 1.998,49 2.573,50 2.573,51 10,52 3.944,53 4.741,54 6.713,55 446.586,56 1.247,57 19.814,58 0.988,59 155.628,60 4.378,61 23.142,62 0.954,63 202.705,64 2,65 1.319,66 0.149,67 3.476,68 4.921}