@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5414

@attribute molecule_id {CHEMBL10453,CHEMBL105383,CHEMBL10574,CHEMBL107714,CHEMBL107981,CHEMBL10813,CHEMBL10825,CHEMBL108472,CHEMBL10879,CHEMBL108843,CHEMBL109292,CHEMBL1094323,CHEMBL1094483,CHEMBL1094486,CHEMBL1094487,CHEMBL1094785,CHEMBL1095777,CHEMBL1095778,CHEMBL1095779,CHEMBL10983,CHEMBL10988,CHEMBL11051,CHEMBL110659,CHEMBL11080,CHEMBL110891,CHEMBL11092,CHEMBL11093,CHEMBL11097,CHEMBL111090,CHEMBL111103,CHEMBL11125,CHEMBL11135,CHEMBL111415,CHEMBL111706,CHEMBL11171,CHEMBL11178,CHEMBL11224,CHEMBL11268,CHEMBL11307,CHEMBL11362,CHEMBL11396,CHEMBL11401,CHEMBL11406,CHEMBL11414,CHEMBL11427,CHEMBL11431,CHEMBL11467,CHEMBL1160723,CHEMBL1161382,CHEMBL1161383,CHEMBL1161384,CHEMBL1161385,CHEMBL1161386,CHEMBL1161387,CHEMBL1161388,CHEMBL11671,CHEMBL1200811,CHEMBL123566,CHEMBL1263,CHEMBL126394,CHEMBL13,CHEMBL13284,CHEMBL13358,CHEMBL13365,CHEMBL13504,CHEMBL1363,CHEMBL1369414,CHEMBL142428,CHEMBL143645,CHEMBL1437,CHEMBL145381,CHEMBL148306,CHEMBL155714,CHEMBL156147,CHEMBL156258,CHEMBL156271,CHEMBL156304,CHEMBL156603,CHEMBL156682,CHEMBL156683,CHEMBL156871,CHEMBL157557,CHEMBL160282,CHEMBL1682210,CHEMBL1682211,CHEMBL1682212,CHEMBL1682213,CHEMBL1682214,CHEMBL1682215,CHEMBL1682216,CHEMBL1682217,CHEMBL1682218,CHEMBL1682219,CHEMBL1682220,CHEMBL1682221,CHEMBL1682302,CHEMBL171059,CHEMBL172723,CHEMBL173424,CHEMBL173629,CHEMBL173976,CHEMBL1741004,CHEMBL174259,CHEMBL1744069,CHEMBL174783,CHEMBL174853,CHEMBL174882,CHEMBL175010,CHEMBL1773197,CHEMBL1773267,CHEMBL177765,CHEMBL177860,CHEMBL1788251,CHEMBL1788270,CHEMBL1788274,CHEMBL1788320,CHEMBL1814268,CHEMBL1814272,CHEMBL1814278,CHEMBL1814280,CHEMBL1835853,CHEMBL1835854,CHEMBL1835859,CHEMBL1835862,CHEMBL1944691,CHEMBL1945032,CHEMBL1945033,CHEMBL1945039,CHEMBL1945292,CHEMBL1947151,CHEMBL1947152,CHEMBL1951065,CHEMBL1951066,CHEMBL1951067,CHEMBL1951068,CHEMBL1951069,CHEMBL1951070,CHEMBL1951071,CHEMBL2052004,CHEMBL2052005,CHEMBL2052006,CHEMBL206100,CHEMBL2088197,CHEMBL2088198,CHEMBL2092996,CHEMBL2093060,CHEMBL2096750,CHEMBL2096751,CHEMBL2096752,CHEMBL2110257,CHEMBL2335408,CHEMBL2335409,CHEMBL2335410,CHEMBL2335411,CHEMBL2335412,CHEMBL2335413,CHEMBL2335414,CHEMBL2335415,CHEMBL24,CHEMBL24045,CHEMBL243266,CHEMBL24391,CHEMBL244321,CHEMBL244687,CHEMBL24480,CHEMBL244906,CHEMBL24500,CHEMBL24586,CHEMBL24644,CHEMBL25929,CHEMBL26003,CHEMBL26049,CHEMBL26059,CHEMBL26224,CHEMBL263065,CHEMBL26506,CHEMBL26507,CHEMBL26607,CHEMBL266619,CHEMBL26917,CHEMBL269219,CHEMBL269467,CHEMBL27,CHEMBL274830,CHEMBL275691,CHEMBL275934,CHEMBL276029,CHEMBL279777,CHEMBL281109,CHEMBL281294,CHEMBL281298,CHEMBL281967,CHEMBL282537,CHEMBL283289,CHEMBL284808,CHEMBL284909,CHEMBL285309,CHEMBL285972,CHEMBL286783,CHEMBL286894,CHEMBL287242,CHEMBL287651,CHEMBL287766,CHEMBL288140,CHEMBL288546,CHEMBL289093,CHEMBL289858,CHEMBL289868,CHEMBL290153,CHEMBL291115,CHEMBL299175,CHEMBL302339,CHEMBL30289,CHEMBL30292,CHEMBL302935,CHEMBL304344,CHEMBL304725,CHEMBL305153,CHEMBL30622,CHEMBL30816,CHEMBL30899,CHEMBL30942,CHEMBL31021,CHEMBL31025,CHEMBL31036,CHEMBL31050,CHEMBL31099,CHEMBL31117,CHEMBL31335,CHEMBL31392,CHEMBL31411,CHEMBL31416,CHEMBL31450,CHEMBL31529,CHEMBL31568,CHEMBL31583,CHEMBL31598,CHEMBL31608,CHEMBL31611,CHEMBL31638,CHEMBL31677,CHEMBL31772,CHEMBL31811,CHEMBL31857,CHEMBL31888,CHEMBL31938,CHEMBL320696,CHEMBL320704,CHEMBL320761,CHEMBL322130,CHEMBL322139,CHEMBL322842,CHEMBL323176,CHEMBL324412,CHEMBL325371,CHEMBL327091,CHEMBL32736,CHEMBL32800,CHEMBL32902,CHEMBL331036,CHEMBL341654,CHEMBL346326,CHEMBL346539,CHEMBL346972,CHEMBL347002,CHEMBL355100,CHEMBL358648,CHEMBL363325,CHEMBL366389,CHEMBL366558,CHEMBL366573,CHEMBL366769,CHEMBL368457,CHEMBL38033,CHEMBL38114,CHEMBL394600,CHEMBL395082,CHEMBL39682,CHEMBL39706,CHEMBL39873,CHEMBL39987,CHEMBL40626,CHEMBL40783,CHEMBL40971,CHEMBL41378,CHEMBL415970,CHEMBL416030,CHEMBL416150,CHEMBL416151,CHEMBL41839,CHEMBL418819,CHEMBL419741,CHEMBL419994,CHEMBL424369,CHEMBL427297,CHEMBL427310,CHEMBL429,CHEMBL431713,CHEMBL434,CHEMBL434360,CHEMBL442522,CHEMBL448775,CHEMBL449651,CHEMBL460574,CHEMBL462313,CHEMBL470584,CHEMBL49080,CHEMBL499,CHEMBL509336,CHEMBL536552,CHEMBL537445,CHEMBL538537,CHEMBL540337,CHEMBL541088,CHEMBL541607,CHEMBL543940,CHEMBL545289,CHEMBL545293,CHEMBL545575,CHEMBL552398,CHEMBL554669,CHEMBL554785,CHEMBL555391,CHEMBL555637,CHEMBL555848,CHEMBL63421,CHEMBL63582,CHEMBL66324,CHEMBL66331,CHEMBL66384,CHEMBL66449,CHEMBL66662,CHEMBL66702,CHEMBL66724,CHEMBL67096,CHEMBL67151,CHEMBL67331,CHEMBL67631,CHEMBL679,CHEMBL68419,CHEMBL68945,CHEMBL68996,CHEMBL69635,CHEMBL6995,CHEMBL7067,CHEMBL714,CHEMBL7154,CHEMBL7585,CHEMBL768,CHEMBL92103}
@attribute CATS2D_04_DL numeric
@attribute Eig05_AEA.dm. numeric
@attribute CATS2D_07_LL numeric
@attribute N.072 numeric
@attribute P_VSA_LogP_3 numeric
@attribute CATS2D_07_DD numeric
@attribute LLS_01 numeric
@attribute CATS2D_06_DD numeric
@attribute CATS2D_08_LL numeric
@attribute Eig04_EA.ri. numeric
@attribute CATS2D_09_LL numeric
@attribute NssNH numeric
@attribute SssNH numeric
@attribute SpMin3_Bh.e. numeric
@attribute Eig04_AEA.ri. numeric
@attribute SpMin1_Bh.i. numeric
@attribute Eig12_AEA.dm. numeric
@attribute Chi1_EA.dm. numeric
@attribute IC4 numeric
@attribute CATS2D_02_DL numeric
@attribute SdO numeric
@attribute SpMin1_Bh.e. numeric
@attribute Eig13_AEA.dm. numeric
@attribute IC5 numeric
@attribute Eig12_EA numeric
@attribute SM06_AEA.dm. numeric
@attribute ATS3p numeric
@attribute Eig13_EA numeric
@attribute SM07_AEA.dm. numeric
@attribute Eig11_EA.ri. numeric
@attribute C.025 numeric
@attribute ATSC8i numeric
@attribute Eig13_EA.ed. numeric
@attribute SM08_AEA.ri. numeric
@attribute ATSC8v numeric
@attribute D.Dtr06 numeric
@attribute Eig14_AEA.dm. numeric
@attribute Eig13_EA.bo. numeric
@attribute Eig10_AEA.ri. numeric
@attribute CATS2D_05_DL numeric
@attribute Eig13_AEA.ri. numeric
@attribute Eig13_EA.ri. numeric
@attribute Eig10_EA.ri. numeric
@attribute Eig10_EA.bo. numeric
@attribute Eig11_EA.ed. numeric
@attribute SM06_AEA.ri. numeric
@attribute Eig10_EA numeric
@attribute SM04_AEA.dm. numeric
@attribute DLS_01 numeric
@attribute ATS3v numeric
@attribute C.041 numeric
@attribute Eig11_AEA.ri. numeric
@attribute Eig12_AEA.ri. numeric
@attribute Eig12_EA.ri. numeric
@attribute ATS2p numeric
@attribute ATS2v numeric
@attribute ATS5s numeric
@attribute SpMax6_Bh.v. numeric
@attribute SM02_EA.ri. numeric
@attribute Eig12_EA.ed. numeric
@attribute SM07_AEA.ri. numeric
@attribute Eig11_EA numeric
@attribute SM05_AEA.dm. numeric
@attribute CATS2D_03_DL numeric
@attribute BIC4 numeric
@attribute pXC50 numeric

@data
{1 1,2 2.146,5 79.647,6 1,7 0.33,9 3,10 2.007,11 3,12 1,13 3.08,14 1.517,15 3.101,16 1.839,17 -0.705,18 25.876,19 4.329,20 4,22 1.847,23 -1,24 4.329,25 -1,26 -1,27 3.595,28 -1,29 -1,30 -0.926,32 0.5,33 -3,34 -3,35 4.875,36 72.245,37 -1,38 -1.123,40 4,41 -0.117,42 -1,43 -0.878,44 -1,45 -2.793,46 -2.793,47 -1,48 -1,49 1,50 3.554,53 -0.063,54 -1,55 3.464,56 3.46,57 5.503,58 2.57,59 3.877,60 -3,61 -3,62 -1,63 -1,64 2,65 0.803,66 7.42}
{0 CHEMBL105383,1 5,2 1.641,5 18.952,6 1,7 0.5,8 1,10 1.423,14 1.341,15 2.471,16 1.941,17 -1.284,18 12.531,19 4.31,20 2,22 1.957,23 -1.568,24 4.385,25 -1.596,26 -1.596,27 3.404,28 -1.805,29 -1.805,30 -1.28,31 2,32 0.055,33 -5.108,34 -5.108,35 0.826,36 57.312,37 -1.59,38 -2.186,39 -0.078,40 3,41 -0.824,42 -1.771,43 -0.918,44 -1.089,45 -3.952,46 -3.952,47 -1,48 -1,49 1,50 3.357,52 -0.5,53 -0.655,54 -1.465,55 3.267,56 3.248,57 5.216,58 2.236,59 3.671,60 -4.305,61 -4.305,62 -1.404,63 -1.404,64 5,65 0.87,66 4.52}
{0 CHEMBL10574,1 4,2 2.355,3 6,5 134.248,7 0.33,9 2,10 2.125,12 1,13 3.134,14 1.597,15 3.209,16 1.879,17 0.76,18 14.756,19 5.263,20 1,22 1.901,23 0.618,24 5.263,25 0.618,26 0.618,27 3.918,28 0.618,29 0.618,30 0.609,31 1,32 0.968,33 1.372,34 1.372,35 10.401,36 100.723,37 0.618,38 0.728,39 1.755,40 4,41 1.458,42 0.505,43 0.758,44 1.159,45 1.545,46 1.545,47 0.827,48 0.827,49 1,50 3.816,52 1.59,53 1.525,54 0.556,55 3.912,56 3.841,57 5.631,58 3.115,59 4.175,60 1.428,61 1.428,62 0.667,63 0.667,64 2,65 0.884,66 5.25}
{0 CHEMBL107714,1 3,2 2.345,5 141.282,6 1,7 0.33,10 2.161,11 2,12 1,13 3.164,14 1.705,15 3.187,16 1.892,17 0.616,18 22.313,19 5.133,20 4,22 1.92,23 0.192,24 5.133,25 -0.075,26 -0.075,27 4.112,28 -0.457,29 -0.457,30 0.375,31 2,32 0.913,33 -1.119,34 -1.119,35 10.212,36 101.634,37 -0.39,38 -0.487,39 1.682,40 4,41 0.489,42 -0.425,43 0.692,44 0.833,45 0.872,46 0.872,47 0.74,48 0.74,49 1,50 4.014,52 1.341,53 0.85,54 -0.069,55 3.952,56 3.88,57 5.847,58 2.962,59 4.257,60 -0.179,61 -0.179,62 0.404,63 0.404,64 4,65 0.876,66 4}
{0 CHEMBL107981,2 2.587,3 1,5 98.599,7 0.33,10 2.209,11 3,12 1,13 3.285,14 1.728,15 3.289,16 1.883,17 0.94,18 29.774,19 5.078,20 3,22 1.907,23 0.669,24 5.078,25 0.479,26 0.479,27 4.323,28 -0.053,29 -0.053,30 0.551,31 2,32 1.169,33 -0.107,34 -0.107,35 13.507,36 56.06,37 0.201,38 -0.058,39 1.76,40 3,41 0.871,42 -0.048,43 0.765,44 0.921,45 1.229,46 1.229,47 0.814,48 0.814,49 1,50 4.219,52 1.52,53 1.379,54 0.429,55 4.086,56 4.008,57 6.057,58 3.109,59 4.378,60 0.947,61 0.947,62 0.622,63 0.622,65 0.837,66 6.357}
{0 CHEMBL10813,1 5,2 2.621,3 2,5 127.028,7 0.33,9 2,10 2.278,11 4,12 1,13 3.241,14 1.66,15 3.384,16 1.892,17 1.135,18 26.304,19 5.328,20 3,21 11.589,22 1.912,23 1.034,24 5.359,25 0.807,26 0.807,27 4.166,28 0.759,29 0.759,30 1,31 2,32 1.228,33 1.649,34 1.649,35 13.738,36 269.299,37 1,38 0.873,39 2.227,40 4,41 1.68,42 0.692,43 1.206,44 1.5,45 2.275,46 2.275,47 1.283,48 1.283,49 1,50 4.117,52 2,53 1.764,54 0.763,55 4.048,56 4.023,57 6.012,58 3.171,59 4.465,60 2.074,61 2.074,62 1,63 1,64 3,65 0.854,66 4.5}
{0 CHEMBL10825,1 3,2 2.586,5 126.599,7 0.33,9 1,10 2.226,11 3,12 1,13 3.252,14 1.629,15 3.309,16 1.892,17 1.069,18 27.06,19 5.247,20 2,22 1.912,23 0.938,24 5.322,25 0.715,26 0.715,27 4.126,28 0.647,29 0.647,30 0.723,31 2,32 1.274,33 1.314,34 1.314,35 14.021,36 257.56,37 0.936,38 0.783,39 2.223,40 3,41 1.553,42 0.582,43 1.204,44 1.475,45 1.788,46 1.788,47 1.277,48 1.277,49 1,50 4.076,52 1.713,53 1.621,54 0.644,55 4.006,56 3.985,57 5.987,58 2.994,59 4.392,60 1.629,61 1.629,62 0.797,63 0.797,64 4,65 0.846,66 4.78}
{0 CHEMBL108472,2 2.348,3 1,5 141.282,7 0.33,10 2.165,11 2,12 1,13 3.197,14 1.704,15 3.19,16 1.883,17 1.015,18 23.097,19 5.381,20 2,22 1.907,23 0.872,24 5.381,25 0.48,26 0.48,27 4.289,28 0.37,29 0.37,30 0.743,31 2,32 1.388,33 0.701,34 0.701,35 16.828,36 58.433,37 0.635,38 0.376,39 2.129,40 4,41 1.247,42 0.321,43 1.127,44 1.319,45 1.871,46 1.871,47 1.133,48 1.133,49 1,50 4.195,52 1.738,53 1.412,54 0.443,55 4.08,56 4.005,57 6.099,58 3.166,59 4.345,60 1.01,61 1.01,62 0.786,63 0.786,65 0.884,66 5}
{0 CHEMBL10879,1 3,2 2.586,3 1,5 126.599,7 0.33,9 1,10 2.224,11 4,12 1,13 3.257,14 1.629,15 3.305,16 1.892,17 1.067,18 23.393,19 5.37,20 2,22 1.912,23 0.936,24 5.404,25 0.712,26 0.712,27 4.134,28 0.632,29 0.632,30 0.713,31 2,32 1.083,33 1.293,34 1.293,35 12.273,36 249.29,37 0.7,38 0.743,39 2.22,40 4,41 1.532,42 0.561,43 1.175,44 1.475,45 1.777,46 1.777,47 1.273,48 1.273,49 1,50 4.058,52 1.704,53 1.618,54 0.641,55 4.017,56 3.974,57 5.869,58 2.965,59 4.351,60 1.623,61 1.623,62 0.792,63 0.792,64 4,65 0.878,66 4.54}
{0 CHEMBL108843,2 2.587,5 141.282,7 0.33,10 2.208,11 3,12 1,13 3.265,14 1.759,15 3.289,16 1.893,17 1,18 30.597,19 5.159,20 3,22 1.921,23 0.89,24 5.159,25 0.463,26 0.463,27 4.278,28 0.325,29 0.325,30 0.724,31 2,32 1.283,33 0.55,34 0.55,35 14.974,36 125.631,37 0.64,38 0.328,39 2,40 5,41 1.179,42 0.274,43 1,44 1.167,45 1.893,46 1.893,47 1,48 1,49 1,50 4.179,52 1.715,53 1.393,54 0.427,55 4.089,56 4.022,57 6.057,58 3.123,59 4.393,60 1.061,61 1.061,62 0.777,63 0.777,65 0.848,66 5.509}
{0 CHEMBL109292,1 2,2 2.652,5 117.552,7 0.33,10 2.232,11 1,12 1,13 3.24,14 1.827,15 3.326,16 1.891,17 1.29,18 31.509,19 5.468,20 1,22 1.916,23 1.122,24 5.468,25 1.098,26 1.098,27 4.397,28 0.713,29 0.713,30 1.176,31 3,32 1.785,33 1.725,34 1.725,35 17.279,36 303.504,37 1.116,38 0.802,39 2.387,40 1,41 1.649,42 0.661,43 1.352,44 1.58,45 2.912,46 2.912,47 1.447,48 1.447,49 1,50 4.337,52 2.194,53 2.091,54 1.087,55 4.216,56 4.179,57 6.258,58 3.174,59 4.584,60 2.729,61 2.729,62 1.243,63 1.243,64 1,65 0.865,66 5}
{0 CHEMBL1094323,1 9,2 2.31,3 10,4 1,5 136.504,6 1,7 0.17,8 2,9 12,10 2.213,11 10,12 2,13 6.058,14 1.642,15 3.228,16 1.955,17 0.76,18 28.109,19 5.003,20 6,21 11.483,22 1.973,23 0.547,24 5.003,25 0.347,26 0.347,27 4.053,28 0.041,29 0.041,30 0.425,31 4,32 0.868,33 0.094,34 0.094,35 9.236,36 189.923,37 0.236,38 0.053,39 1.944,40 8,41 1.008,42 0.039,43 0.94,44 1.291,45 1.071,46 1.071,47 0.978,48 0.978,49 1,50 3.975,52 1.387,53 1.347,54 0.347,55 3.919,56 3.874,57 5.894,58 2.827,59 4.357,60 0.86,61 0.86,62 0.463,63 0.463,64 10,65 0.861,66 9.081}
{0 CHEMBL1094483,1 9,2 2.779,3 10,4 1,5 117.552,6 1,7 0.17,8 2,9 12,10 2.471,11 12,12 2,13 6.108,14 1.643,15 3.508,16 1.955,17 0.833,18 33.13,19 4.937,20 6,21 11.531,22 1.973,23 0.761,24 4.937,25 0.475,26 0.475,27 4.188,28 0.043,29 0.043,30 0.831,31 6,32 0.992,33 0.098,34 0.098,35 10.938,36 210.23,37 0.237,38 0.055,39 1.946,40 8,41 1.009,42 0.04,43 0.942,44 1.293,45 2.199,46 2.199,47 0.98,48 0.98,49 1,50 4.106,52 1.831,53 1.399,54 0.436,55 4.025,56 3.972,57 5.998,58 2.984,59 4.454,60 1.102,61 1.102,62 0.831,63 0.831,64 10,65 0.829,66 7.319}
{0 CHEMBL1094486,1 9,2 2.837,3 10,4 1,5 117.552,6 1,7 0.17,8 2,9 10,10 2.449,11 6,12 2,13 6.05,14 1.642,15 3.522,16 1.955,17 1.041,18 38.665,19 4.982,20 6,21 11.556,22 1.973,23 0.811,24 4.982,25 0.495,26 0.495,27 4.163,28 0.348,29 0.348,30 0.942,31 4,32 1.117,33 0.483,34 0.483,35 11.921,36 231.709,37 0.761,38 0.375,39 2.039,40 6,41 1.205,42 0.296,43 1.013,44 1.293,45 2.485,46 2.485,47 1.136,48 1.136,49 1,50 4.116,52 1.946,53 1.41,54 0.449,55 3.999,56 3.98,57 6.116,58 2.97,59 4.465,60 1.117,61 1.117,62 0.981,63 0.981,64 10,65 0.83,66 8.638}
{0 CHEMBL1094487,1 9,2 2.616,3 11,4 1,5 117.552,6 1,8 2,9 14,10 2.324,11 16,12 2,13 6.186,14 1.656,15 3.324,16 1.955,17 0.934,18 29.58,19 4.999,20 6,21 11.587,22 1.973,23 0.8,24 4.999,25 0.774,26 0.774,27 4.288,28 0.456,29 0.456,30 0.872,31 6,32 1.307,33 1.029,34 1.029,35 15.639,36 228.129,37 0.76,38 0.484,39 1.944,40 10,41 1.382,42 0.42,43 0.94,44 1.291,45 2.317,46 2.317,47 0.978,48 0.978,49 1,50 4.199,52 1.872,53 1.773,54 0.774,55 4.116,56 4.049,57 6.142,58 3.213,59 4.5,60 1.372,61 1.372,62 0.872,63 0.872,64 10,65 0.821,66 7.125}
{0 CHEMBL1094785,1 9,2 2.685,3 8,4 1,5 136.504,6 1,7 0.17,8 2,9 10,10 2.249,11 9,12 2,13 5.946,14 1.624,15 3.314,16 1.956,17 0.806,18 33.725,19 5.251,20 6,21 11.496,22 1.974,23 0.761,24 5.251,25 0.424,26 0.424,27 4.078,28 0.044,29 0.044,30 0.543,31 3,32 1.03,33 0.099,34 0.099,35 11.397,36 246.881,37 0.245,38 0.056,39 1.946,40 8,41 1.009,42 0.041,43 0.942,44 1.293,45 1.211,46 1.211,47 0.981,48 0.981,49 1,50 4.012,52 1.508,53 1.331,54 0.382,55 3.914,56 3.876,57 6.019,58 2.975,59 4.337,60 0.783,61 0.783,62 0.616,63 0.616,64 9,65 0.885,66 9.523}
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{0 CHEMBL11097,1 7,2 2.608,3 6,5 136.075,7 0.33,9 2,10 2.303,11 4,12 1,13 3.267,14 1.78,15 3.421,16 1.892,17 1,18 28.183,19 5.105,20 2,22 1.912,23 0.985,24 5.135,25 0.769,26 0.769,27 4.275,28 0.684,29 0.684,30 1,31 2,32 1.389,33 1.598,34 1.598,35 16.228,36 269.546,37 0.936,38 0.872,39 2.04,40 4,41 1.587,42 0.616,43 1.031,44 1.5,45 2.275,46 2.275,47 1.09,48 1.09,49 1,50 4.186,52 2,53 1.683,54 0.696,55 4.127,56 4.08,57 5.973,58 3.237,59 4.481,60 1.704,61 1.704,62 1,63 1,64 4,65 0.811,66 4.97}
{0 CHEMBL111090,2 2.762,5 97.657,7 0.33,9 1,10 2.346,11 6,12 2,13 6.381,14 1.585,15 3.5,16 1.89,17 1.04,18 34.603,19 4.886,20 3,22 1.899,23 0.953,24 4.886,25 0.514,26 0.514,27 4.106,28 0.323,29 0.323,30 0.556,31 1,32 0.931,33 0.776,34 0.776,35 11.694,36 115.037,37 0.688,38 0.351,39 1.738,40 3,41 1.144,42 0.234,43 0.739,44 0.914,45 1.372,46 1.372,47 0.823,48 0.823,49 1,50 4.019,52 1.518,53 1.435,54 0.469,55 3.978,56 3.927,57 5.948,58 3.136,59 4.284,60 1.175,61 1.175,62 0.618,63 0.618,64 1,65 0.811,66 4.8}
{0 CHEMBL111103,2 1.823,5 60.694,7 0.67,10 1.683,11 6,12 1,13 3.216,14 1.49,15 2.715,16 1.697,17 -1,18 25.567,19 4.021,20 3,22 1.761,23 -1,24 4.021,25 -1,26 -1,27 3.517,28 -1.253,29 -1.253,30 -1,32 0.432,33 -3.302,34 -3.302,35 4.954,37 -1.131,38 -1.412,40 3,41 -0.316,42 -1.174,43 -1,44 -1,45 -3,46 -3,47 -1,48 -1,49 1,50 3.382,53 -0.09,54 -1,55 3.424,56 3.32,57 5.164,58 2.57,59 3.729,60 -3,61 -3,62 -1,63 -1,65 0.751,66 7.61}
{0 CHEMBL11125,1 2,2 2.291,3 2,5 107.647,7 0.33,9 4,10 2.023,11 4,12 1,13 3.176,14 1.514,15 3.122,16 1.891,17 -0.018,18 29.528,19 4.743,20 3,22 1.914,23 -0.375,24 4.743,25 -0.593,26 -0.593,27 3.786,28 -0.865,29 -0.865,30 -0.023,31 1,32 0.572,33 -2,34 -2,35 6.907,36 81.75,37 -0.659,38 -1,39 1.266,40 6,42 -0.651,43 0.323,44 0.379,45 -0.066,46 -0.066,47 0.361,48 0.361,49 1,50 3.661,52 0.904,53 0.303,54 -0.34,55 3.709,56 3.641,57 5.453,58 2.715,59 3.961,60 -1.452,61 -1.452,62 -0.026,63 -0.026,64 2,65 0.838,66 7.61}
{0 CHEMBL11135,1 4,2 2.51,3 5,5 134.248,7 0.33,9 12,10 2.251,11 8,12 1,13 3.267,14 1.597,15 3.363,16 1.891,17 0.618,18 35.355,19 4.879,20 4,22 1.915,23 0.618,24 4.879,25 0.618,26 0.618,27 4.054,28 0.411,29 0.411,30 0.556,31 1,32 0.911,33 0.943,34 0.943,35 10.083,36 101.734,37 0.312,38 0.434,39 1.745,40 8,41 1.304,42 0.363,43 0.753,44 0.927,45 1.545,46 1.545,47 0.832,48 0.832,49 1,50 3.923,52 1.525,53 1.458,54 0.505,55 3.994,56 3.909,57 5.68,58 2.974,59 4.279,60 1.372,61 1.372,62 0.618,63 0.618,64 1,65 0.813,66 6.7}
{0 CHEMBL111415,1 2,2 2.644,3 9,5 127.028,7 0.17,9 5,10 2.232,11 2,12 1,13 3.316,14 1.804,15 3.325,16 1.891,17 1.548,18 30.847,19 5.418,20 1,22 1.912,23 1.298,24 5.636,25 1.22,26 1.22,27 4.604,28 1.155,29 1.155,30 1.341,31 3,32 2.318,33 2.521,34 2.521,35 27.348,36 213.48,37 1.138,38 1.217,39 2.439,40 1,41 2.141,42 1.133,43 1.431,44 1.692,45 3.02,46 3.02,47 1.464,48 1.464,49 0.75,50 4.502,52 2.374,53 2.177,54 1.165,55 4.397,56 4.319,57 6.464,58 3.413,59 4.655,60 2.792,61 2.792,62 1.424,63 1.424,64 1,65 0.825,66 5}
{0 CHEMBL111706,1 2,2 2.644,3 1,5 127.028,7 0.33,10 2.232,11 1,12 1,13 3.29,14 1.73,15 3.326,16 1.891,17 1.22,18 30.847,19 5.529,20 1,22 1.911,23 1.16,24 5.529,25 1.131,26 1.131,27 4.472,28 0.748,29 0.748,30 1.182,31 3,32 1.685,33 1.773,34 1.773,35 19.644,36 209.396,37 1.12,38 0.844,39 2.373,40 1,41 1.704,42 0.71,43 1.341,44 1.651,45 2.771,46 2.771,47 1.432,48 1.432,49 1,50 4.393,52 2.194,53 2.124,54 1.121,55 4.256,56 4.2,57 6.261,58 3.222,59 4.575,60 2.703,61 2.703,62 1.232,63 1.232,64 1,65 0.867,66 5}
{0 CHEMBL11171,1 4,2 2.285,3 6,5 134.248,7 0.33,9 6,10 2.18,11 4,12 1,13 3.184,14 1.597,15 3.265,16 1.879,17 0.618,18 17.561,19 4.97,20 3,22 1.901,23 0.618,24 4.97,25 0.618,26 0.618,27 3.894,28 0.309,29 0.309,30 0.556,31 1,32 0.818,33 0.666,34 0.666,35 8.372,36 90.34,37 -0.096,38 0.324,39 1.634,40 5,41 1.196,42 0.272,43 0.65,44 0.927,45 1.544,46 1.544,47 0.707,48 0.707,49 1,50 3.782,52 1.525,53 1.458,54 0.505,55 3.88,56 3.8,57 5.561,58 2.804,59 4.164,60 1.372,61 1.372,62 0.618,63 0.618,64 2,65 0.848,66 6.745}
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{0 CHEMBL11224,1 4,2 2.595,5 127.028,7 0.33,9 2,10 2.233,11 4,12 1,13 3.247,14 1.629,15 3.335,16 1.892,17 1.061,18 23.646,19 5.234,20 3,22 1.912,23 1,24 5.268,25 0.77,26 0.77,27 4.114,28 0.633,29 0.633,30 0.96,31 2,32 1.067,33 1.259,34 1.259,35 11.717,36 250.57,37 0.936,38 0.704,39 2.075,40 4,41 1.527,42 0.559,43 1,44 1.5,45 2.275,46 2.275,47 1.247,48 1.247,49 1,50 4.048,52 2,53 1.684,54 0.696,55 3.993,56 3.962,57 5.862,58 2.965,59 4.355,60 1.659,61 1.659,62 1,63 1,64 4,65 0.855,66 5.23}
{0 CHEMBL11268,1 3,2 2.536,4 2,5 145.98,7 0.17,8 1,10 2.115,12 3,13 8.465,14 1.664,15 3.145,16 1.873,17 1,18 25.635,19 5.252,20 2,21 11.684,22 1.893,23 0.52,24 5.252,25 0.377,26 0.377,27 3.832,28 -0.075,29 -0.075,30 0.548,31 1,32 0.871,33 -0.175,34 -0.175,35 9.181,36 215.735,37 0.261,38 -0.082,39 1.769,40 4,41 0.862,42 -0.07,43 0.774,44 1.02,45 1.195,46 1.195,47 0.836,48 0.836,49 1,50 3.763,51 1,52 1.524,53 1.278,54 0.338,55 3.757,56 3.715,57 5.75,58 3.048,59 4.125,60 0.618,61 0.618,62 0.593,63 0.593,64 2,65 0.896,66 6.08}
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{0 CHEMBL11396,1 6,2 2.6,3 6,5 153.201,7 0.33,9 6,10 2.375,11 6,12 1,13 3.281,14 1.629,15 3.473,16 1.905,17 1.148,18 22.69,19 5.586,20 2,22 1.926,23 1.08,24 5.616,25 0.847,26 0.847,27 4.256,28 0.749,29 0.749,30 1.234,31 3,32 1.506,33 1.666,34 1.666,35 15.889,36 282.444,37 0.936,38 0.927,39 2.342,40 6,41 1.669,42 0.682,43 1.316,44 1.872,45 2.996,46 2.996,47 1.392,48 1.392,49 1,50 4.176,52 2.259,53 1.774,54 0.776,55 4.182,56 4.124,57 5.996,58 3.242,59 4.516,60 1.984,61 1.984,62 1.312,63 1.312,64 3,65 0.884,66 5.42}
{0 CHEMBL11401,1 2,2 2.522,5 138.767,7 0.33,9 2,10 2.21,11 4,12 1,13 3.241,14 1.628,15 3.268,16 1.892,17 0.936,18 22.301,19 5.172,20 1,22 1.912,23 0.847,24 5.208,25 0.618,26 0.618,27 3.988,28 0.612,29 0.612,30 0.688,31 2,32 0.981,33 1.241,34 1.241,35 10.352,36 232.336,37 0.618,38 0.69,39 1.906,40 4,41 1.516,42 0.548,43 0.904,44 1.311,45 1.606,46 1.606,47 0.947,48 0.947,49 1,50 3.932,52 1.675,53 1.567,54 0.585,55 3.891,56 3.875,57 5.795,58 2.964,59 4.297,60 1.372,61 1.372,62 0.757,63 0.757,64 1,65 0.857,66 4.67}
{0 CHEMBL11406,1 4,2 2.611,3 1,5 136.075,7 0.33,9 4,10 2.276,11 6,12 1,13 3.235,14 1.629,15 3.387,16 1.892,17 1.136,18 25.562,19 5.403,20 2,21 11.746,22 1.912,23 1.033,24 5.434,25 0.824,26 0.824,27 4.14,28 0.747,29 0.747,30 1,31 2,32 1.216,33 1.603,34 1.603,35 12.95,36 279.488,37 1,38 0.873,39 2.134,40 4,41 1.672,42 0.683,43 1.106,44 1.5,45 2.275,46 2.275,47 1.218,48 1.218,49 1,50 4.096,52 2,53 1.775,54 0.771,55 4.037,56 4.021,57 6.025,58 3.239,59 4.444,60 1.751,61 1.751,62 1,63 1,64 3,65 0.863,66 5.46}
{0 CHEMBL11414,1 4,2 2.595,5 127.028,7 0.33,9 2,10 2.255,11 4,12 1,13 3.26,14 1.637,15 3.355,16 1.892,17 1.143,18 28.351,19 5.362,20 2,22 1.912,23 1.054,24 5.393,25 0.888,26 0.888,27 4.18,28 0.768,29 0.768,30 1,31 2,32 1.235,33 1.566,34 1.566,35 13.878,36 269.502,37 1,38 0.874,39 2.226,40 4,41 1.681,42 0.694,43 1.205,44 1.5,45 2.275,46 2.275,47 1.282,48 1.282,49 1,50 4.119,52 2,53 1.738,54 0.75,55 4.051,56 4.023,57 5.978,58 3.059,59 4.419,60 1.682,61 1.682,62 1,63 1,64 4,65 0.857,66 4.28}
{0 CHEMBL11427,1 4,2 2.61,4 1,5 136.075,7 0.17,9 2,10 2.275,11 4,12 1,13 3.226,14 1.629,15 3.379,16 1.892,17 1.034,18 24.652,19 5.315,20 2,21 11.146,22 1.912,23 1,24 5.348,25 0.762,26 0.762,27 4.088,28 0.661,29 0.661,30 0.921,31 2,32 1.111,33 1.584,34 1.584,35 11.839,36 260.182,37 0.936,38 0.871,39 2,40 5,41 1.571,42 0.599,43 1,44 1.484,45 2.275,46 2.275,47 1,48 1,49 1,50 4.041,52 1.93,53 1.679,54 0.692,55 3.98,56 3.965,57 5.917,58 3.023,59 4.415,60 1.652,61 1.652,62 0.959,63 0.959,64 3,65 0.863,66 4.39}
{0 CHEMBL11431,1 5,2 2.601,3 4,5 153.201,7 0.33,9 4,10 2.313,11 5,12 1,13 3.248,14 1.629,15 3.459,16 1.892,17 1.149,18 21.876,19 5.572,20 2,22 1.912,23 1.081,24 5.604,25 0.847,26 0.847,27 4.233,28 0.749,29 0.749,30 1.219,31 2,32 1.304,33 1.666,34 1.666,35 13.761,36 282.444,37 0.936,38 0.927,39 2.318,40 5,41 1.669,42 0.681,43 1.242,44 1.872,45 2.996,46 2.996,47 1.392,48 1.392,49 0.75,50 4.155,52 2.257,53 1.772,54 0.773,55 4.165,56 4.11,57 6.001,58 3.241,59 4.49,60 1.984,61 1.984,62 1.312,63 1.312,64 3,65 0.889,66 4.7}
{0 CHEMBL11467,1 5,2 2.534,4 2,5 155.028,7 0.17,8 1,10 2.151,12 3,13 8.57,14 1.665,15 3.228,16 1.879,17 1,18 24.427,19 5.31,20 3,21 11.743,22 1.901,23 0.841,24 5.31,25 0.802,26 0.802,27 3.949,28 0.618,29 0.618,30 0.9,31 1,32 0.95,33 1.372,34 1.372,35 9.797,36 240.596,37 0.618,38 0.878,39 2,40 4,41 1.518,42 0.556,43 1,44 1.5,45 2.136,46 2.136,47 1,48 1,49 1,50 3.872,51 1,52 1.904,53 1.74,54 0.748,55 3.894,56 3.857,57 5.822,58 3.052,59 4.279,60 1.794,61 1.794,62 0.964,63 0.964,64 4,65 0.88,66 4.13}
{0 CHEMBL1160723,1 5,2 1.579,3 2,5 89.123,6 1,7 0.33,8 2,10 1.35,12 1,13 3.084,14 1.345,15 2.373,16 1.884,17 -1.19,18 21.126,19 4.328,20 5,22 1.902,23 -1.384,24 4.39,25 -1.414,26 -1.414,27 3.418,28 -1.663,29 -1.663,30 -1.125,31 1,32 0.321,33 -4.219,34 -4.219,35 4.448,36 52.932,37 -1.654,38 -1.85,39 -0.085,40 3,41 -0.726,42 -1.549,43 -1,44 -1,45 -3.171,46 -3.171,47 -1,48 -1,49 1,50 3.334,52 -0.29,53 -0.506,54 -1.301,55 3.305,56 3.254,57 5.322,58 2.57,59 3.628,60 -4.024,61 -4.024,62 -1.215,63 -1.215,64 7,65 0.844,66 8.523}
{0 CHEMBL1161382,2 2.527,5 60.694,7 0.67,10 2.171,11 6,12 1,13 3.269,14 1.739,15 3.266,16 1.75,17 -0.635,18 30.437,19 4.491,20 3,22 1.792,23 -0.961,24 4.491,25 -1,26 -1,27 4.162,28 -1,29 -1,30 -0.834,32 0.802,33 -3,34 -3,35 9.338,36 69.453,37 -1,38 -1,39 0.573,40 3,42 -1,43 -0.356,44 -0.383,45 -2.474,46 -2.474,47 -0.375,48 -0.375,49 1,50 4.01,52 0.13,54 -0.909,55 3.942,56 3.846,57 5.655,58 2.959,59 4.214,60 -2.808,61 -2.808,62 -0.855,63 -0.855,65 0.777,66 6.73}
{0 CHEMBL1161383,2 1.518,5 60.694,7 0.67,10 1.514,11 6,12 1,13 3.232,14 1.527,15 2.528,16 1.796,17 -1,18 24.096,19 4.048,20 3,22 1.85,23 -1,24 4.048,25 -1,26 -1,27 3.699,28 -1,29 -1,30 -1,32 0.507,33 -3,34 -3,35 5.915,36 66.004,37 -1.076,38 -1,40 3,41 -0.093,42 -1,43 -0.908,44 -1,45 -2.716,46 -2.716,47 -1,48 -1,49 1,50 3.53,54 -1,55 3.583,56 3.473,57 5.199,58 2.642,59 3.729,60 -3,61 -3,62 -1,63 -1,65 0.741,66 7.09}
{0 CHEMBL1161384,2 1.069,5 60.694,7 0.67,10 1.078,11 6,12 1,13 3.195,14 1.517,15 2.1,16 1.698,17 -1.027,18 23.131,19 4.034,20 3,22 1.761,23 -1.135,24 4.034,25 -1.466,26 -1.466,27 3.465,28 -1.777,29 -1.777,30 -1.167,32 0.371,33 -4.543,34 -4.543,35 4.44,37 -1.651,38 -1.861,39 -0.09,40 3,41 -0.854,42 -1.65,43 -1,44 -1,45 -3,46 -3,47 -1,48 -1,49 1,50 3.322,52 -0.276,53 -0.502,54 -1.419,55 3.348,56 3.249,57 5.13,58 2.57,59 3.515,60 -3.765,61 -3.765,62 -1.232,63 -1.232,65 0.763,66 6.3}
{0 CHEMBL1161385,2 0.832,5 60.694,7 0.83,9 6,10 0.706,12 1,13 3.215,14 1.473,15 1.692,16 1.701,17 -1.666,18 25.061,19 3.648,20 3,22 1.763,24 3.648,25 -1.922,26 -1.922,27 3.42,30 -1.49,32 0.309,35 3.976,39 -0.13,40 5,43 -1,44 -1,45 -4.511,46 -4.511,47 -1,48 -1,49 1,50 3.249,52 -0.832,53 -1.011,54 -1.778,55 3.27,56 3.169,57 5.115,58 2.57,59 3.371,60 -5.445,61 -5.445,62 -1.712,63 -1.712,65 0.711,66 6.37}
{0 CHEMBL1161386,2 2.344,3 1,5 127.028,7 0.67,10 2.131,11 6,12 1,13 3.214,14 1.604,15 3.198,16 1.895,17 -0.53,18 22.596,19 4.49,20 3,22 1.922,23 -0.639,24 4.49,25 -1,26 -1,27 3.788,28 -1,29 -1,30 -0.613,31 1,32 0.659,33 -2.641,34 -2.641,35 7.022,36 86.81,37 -1,38 -1,39 0.608,40 3,42 -1,43 -0.283,44 -0.332,45 -1.34,46 -1.34,47 -0.31,48 -0.31,49 1,50 3.654,52 0.381,54 -0.903,55 3.677,56 3.592,57 5.389,58 2.715,59 3.944,60 -2.347,61 -2.347,62 -0.615,63 -0.615,65 0.788,66 8.02}
{0 CHEMBL1161387,2 1.163,5 60.694,7 0.67,10 1.21,11 6,12 1,13 3.206,14 1.525,15 2.227,16 1.699,17 -1,18 23.131,19 4.183,20 3,22 1.762,23 -1.131,24 4.183,25 -1.251,26 -1.251,27 3.558,28 -1.611,29 -1.611,30 -1,32 0.445,33 -3.959,34 -3.959,35 5.407,37 -1.407,38 -1.612,40 3,41 -0.644,42 -1.534,43 -1,44 -1,45 -3,46 -3,47 -1,48 -1,49 1,50 3.403,52 -0.09,53 -0.311,54 -1.174,55 3.438,56 3.328,57 5.245,58 2.57,59 3.573,60 -3.109,61 -3.109,62 -1,63 -1,65 0.776,66 6.53}
{0 CHEMBL1161388,2 0.935,5 60.694,7 0.83,9 3,10 0.949,11 6,12 1,13 3.23,14 1.513,15 1.972,16 1.703,17 -1.416,18 22.736,19 3.829,20 3,22 1.765,23 -1.674,24 3.829,25 -1.757,26 -1.757,27 3.529,28 -1.935,29 -1.935,30 -1.213,32 0.375,33 -5.432,34 -5.432,35 4.871,38 -1.935,39 -0.09,40 4,41 -1.024,42 -1.786,43 -1,44 -1,45 -3.516,46 -3.516,47 -1,48 -1,49 1,50 3.343,52 -0.34,53 -0.855,54 -1.58,55 3.378,56 3.263,57 5.068,58 2.57,59 3.45,60 -4.407,61 -4.407,62 -1.285,63 -1.285,65 0.73,66 7.49}
{0 CHEMBL11671,1 6,2 2.598,3 6,5 162.677,7 0.33,9 4,10 2.277,11 4,12 1,13 3.267,14 1.629,15 3.397,16 1.892,17 1.089,18 22.301,19 5.445,20 2,22 1.912,23 1,24 5.477,25 0.836,26 0.836,27 4.197,28 0.749,29 0.749,30 1,31 2,32 1.329,33 1.621,34 1.621,35 13.71,36 274.607,37 0.936,38 0.927,39 2.261,40 5,41 1.667,42 0.68,43 1.235,44 1.5,45 2.275,46 2.275,47 1.319,48 1.319,49 1,50 4.116,52 2,53 1.762,54 0.765,55 4.138,56 4.083,57 5.934,58 3.241,59 4.472,60 1.971,61 1.971,62 1,63 1,64 3,65 0.869,66 4.32}
{0 CHEMBL1200811,1 7,2 2.68,3 6,4 1,5 127.028,6 1,7 0.17,8 2,9 7,10 2.232,11 6,12 2,13 5.696,14 1.614,15 3.304,16 1.904,17 0.593,18 32.423,19 5.176,20 5,21 10.532,22 1.93,23 0.198,24 5.176,25 0.046,26 0.046,27 3.959,28 -0.182,29 -0.182,30 0.372,31 2,32 0.925,33 -0.356,34 -0.356,35 10.621,36 195.516,37 0.108,38 -0.203,39 1.507,40 5,41 0.773,42 -0.172,43 0.542,44 0.673,45 0.764,46 0.764,47 0.615,48 0.615,49 1,50 3.878,52 1.32,53 1.01,54 0.043,55 3.799,56 3.752,57 5.901,58 2.969,59 4.163,60 0.088,61 0.088,62 0.414,63 0.414,64 8,65 0.887,66 9.5}
{0 CHEMBL123566,2 1.476,5 27.058,7 0.83,10 1.582,12 1,13 3.332,14 1.372,15 2.691,16 1.815,17 -0.97,18 18.997,19 4.093,22 1.867,23 -1,24 4.093,25 -1,26 -1,27 3.527,28 -1.271,29 -1.271,30 -0.9,32 0.123,33 -3.177,34 -3.177,35 2.9,36 75.734,37 -1.532,38 -1.513,39 0.126,41 -0.579,42 -0.967,43 -0.611,44 -0.842,45 -2.347,46 -2.347,47 -0.787,48 -0.787,49 1,50 3.422,52 -0.051,53 -0.1,54 -0.921,55 3.376,56 3.347,57 4.914,58 2.374,59 3.727,60 -2.648,61 -2.648,62 -1,63 -1,65 0.798,66 6.284}
{0 CHEMBL1263,1 8,2 2.014,3 9,5 179.187,6 2,7 0.17,8 2,9 10,10 1.875,11 10,12 1,13 3.268,14 1.766,15 2.906,16 1.909,17 0.942,18 24.934,19 5.529,20 5,22 1.928,23 0.933,24 5.588,25 0.723,26 0.723,27 4.225,28 0.527,29 0.527,30 0.983,31 3,32 1.221,33 0.896,34 0.896,35 15.262,36 261.799,37 0.573,38 0.604,39 2,40 5,41 1.441,42 0.475,43 1,44 1.423,45 2.136,46 2.136,47 1.06,48 1.06,49 1,50 4.079,52 1.996,53 1.672,54 0.681,55 4.104,56 3.999,57 5.867,58 3.196,59 4.258,60 1.494,61 1.494,62 1,63 1,64 7,65 0.89,66 8.378}
{0 CHEMBL126394,2 1.737,5 18.011,7 0.83,10 1.453,12 1,13 3.354,14 1.521,15 2.49,16 1.729,17 -0.735,18 29.268,19 4.234,22 1.795,23 -0.92,24 4.234,25 -1,26 -1,27 3.594,28 -1.229,29 -1.229,30 -0.886,32 0.257,33 -3.285,34 -3.285,35 5.008,36 74.983,37 -1.31,38 -1.365,39 0.333,41 -0.271,42 -1.177,43 -0.6,44 -0.788,45 -2.156,46 -2.156,47 -0.627,48 -0.627,49 1,50 3.495,52 0.026,53 -0.1,54 -0.9,55 3.447,56 3.406,57 5.088,58 2.648,59 3.789,60 -2.347,61 -2.347,62 -0.929,63 -0.929,65 0.807,66 4.752}
{0 CHEMBL13,2 2.063,5 98.599,7 0.67,9 4,10 1.941,11 4,12 1,13 3.17,14 1.508,15 2.995,16 1.891,17 -0.674,18 21.064,19 4.59,20 2,22 1.914,23 -1,24 4.59,25 -1,26 -1,27 3.68,28 -1,29 -1,30 -0.869,31 1,32 0.549,33 -2.468,34 -2.468,35 6.788,36 72.772,37 -1,38 -1.057,39 0.52,40 4,41 -0.067,42 -1,43 -0.369,44 -0.46,45 -2,46 -2,47 -0.406,48 -0.406,49 1,50 3.554,54 -0.919,55 3.566,56 3.488,57 5.391,58 2.715,59 3.742,60 -2.075,61 -2.075,62 -1,63 -1,65 0.826,66 6.79}
{0 CHEMBL13284,2 1.746,5 98.599,7 0.5,9 4,10 1.911,11 4,12 1,13 3.108,14 1.491,15 2.965,16 1.878,17 -0.653,18 20.257,19 4.665,20 2,21 11.517,22 1.893,23 -0.806,24 4.665,25 -1,26 -1,27 3.571,28 -1,29 -1,30 -0.853,31 1,32 0.538,33 -2.474,34 -2.474,35 6.362,36 72.352,37 -1,38 -1.193,39 0.485,40 4,41 -0.085,42 -1,43 -0.447,44 -0.585,45 -2,46 -2,47 -0.479,48 -0.479,49 1,50 3.508,52 0.144,54 -0.909,55 3.47,56 3.43,57 5.477,58 2.757,59 3.795,60 -2.056,61 -2.056,62 -0.857,63 -0.857,65 0.855,66 7.9}
{0 CHEMBL13358,1 2,2 2.56,5 127.028,7 0.33,9 2,10 2.171,11 4,12 1,13 3.191,14 1.627,15 3.233,16 1.892,17 1.029,18 24.997,19 5.231,20 1,21 11.717,22 1.912,23 0.936,24 5.267,25 0.39,26 0.39,27 3.969,28 0.269,29 0.269,30 0.56,31 2,32 1.033,33 0.4,34 0.4,35 11.714,36 224.554,37 0.613,38 0.293,39 1.683,40 4,41 1.156,42 0.237,43 0.695,44 0.873,45 1.246,46 1.246,47 0.768,48 0.768,49 1,50 3.927,52 1.529,53 1.267,54 0.337,55 3.837,56 3.817,57 5.877,58 2.964,59 4.214,60 0.68,61 0.68,62 0.632,63 0.632,64 1,65 0.875,66 7.1}
{0 CHEMBL13365,2 1.757,5 98.599,7 0.5,9 6,10 1.932,11 6,12 1,13 3.185,14 1.519,15 2.995,16 1.878,17 -0.635,18 27.757,19 4.449,20 3,21 11.559,22 1.893,23 -0.804,24 4.449,25 -1,26 -1,27 3.709,28 -1,29 -1,30 -0.853,31 1,32 0.585,33 -2.944,34 -2.944,35 6.844,36 77.322,37 -1,38 -1,39 0.487,40 5,42 -1,43 -0.446,44 -0.584,45 -2.056,46 -2.056,47 -0.477,48 -0.477,49 1,50 3.628,52 0.144,54 -0.904,55 3.565,56 3.523,57 5.549,58 2.757,59 3.918,60 -2.655,61 -2.655,62 -0.857,63 -0.857,65 0.801,66 8.9}
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{0 CHEMBL1682219,1 18,2 2.847,3 17,4 3,5 221.79,6 1,8 3,9 24,10 2.484,11 24,12 4,13 11.726,14 1.924,15 3.544,16 1.967,17 1.508,18 45.3,19 5.89,20 9,21 24.409,22 1.99,23 1.483,24 5.929,25 1.393,26 1.393,27 4.451,28 1.271,29 1.271,30 1.481,31 5,32 1.66,33 2.902,34 2.902,35 16.642,36 665.397,37 1.255,38 1.745,39 2.523,40 13,41 2.246,42 1.237,43 1.52,44 2.188,45 3.534,46 3.534,47 1.538,48 1.538,49 0.5,50 4.384,51 1,52 2.5,53 2.386,54 1.379,55 4.308,56 4.263,57 6.411,58 3.347,59 4.759,60 3.042,61 3.042,62 1.515,63 1.515,64 14,65 0.91,66 9.155}
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{0 CHEMBL1682302,1 16,2 2.848,3 12,4 3,5 174.409,6 1,8 3,9 18,10 2.498,11 18,12 4,13 11.65,14 1.925,15 3.544,16 1.955,17 1.508,18 50.164,19 5.572,20 8,21 24.035,22 1.973,23 1.255,24 5.572,25 1.283,26 1.283,27 4.513,28 1.158,29 1.158,30 1.479,31 5,32 1.69,33 2.607,34 2.607,35 17.845,36 550.205,37 1.134,38 1.5,39 2.611,40 11,41 2.132,42 1.124,43 1.609,44 2.047,45 3.829,46 3.829,47 1.613,48 1.613,49 0.5,50 4.42,51 1,52 2.5,53 2.257,54 1.247,55 4.33,56 4.271,57 6.379,58 3.347,59 4.743,60 2.917,61 2.917,62 1.528,63 1.528,64 13,65 0.858,66 9.046}
{0 CHEMBL171059,2 1.823,5 60.694,7 0.67,10 1.683,11 6,12 1,13 3.216,14 1.49,15 2.715,16 1.697,17 -1,18 25.567,19 4.021,20 3,22 1.761,23 -1,24 4.021,25 -1,26 -1,27 3.517,28 -1.253,29 -1.253,30 -1,32 0.432,33 -3.302,34 -3.302,35 4.954,37 -1.131,38 -1.412,40 3,41 -0.316,42 -1.174,43 -1,44 -1,45 -3,46 -3,47 -1,48 -1,49 1,50 3.382,53 -0.09,54 -1,55 3.424,56 3.32,57 5.164,58 2.57,59 3.729,60 -3,61 -3,62 -1,63 -1,65 0.751,66 7.72}
{0 CHEMBL172723,1 2,2 2.505,5 107.647,7 0.33,9 6,10 2.272,11 6,12 1,13 3.169,14 1.525,15 3.402,16 1.879,17 0.51,18 29.215,19 4.49,20 4,22 1.901,23 0.51,24 4.49,25 -0.402,26 -0.402,27 3.833,28 -1,29 -1,30 0.311,31 1,32 0.853,33 -2.601,34 -2.601,35 5.832,36 93.68,37 -0.087,38 -1,39 1.574,40 5,42 -0.7,43 0.605,44 0.848,45 0.816,46 0.816,47 0.669,48 0.669,49 1,50 3.777,52 1.235,53 0.538,54 -0.372,55 3.724,56 3.731,57 5.685,58 2.723,59 4.191,60 -0.954,61 -0.954,62 0.357,63 0.357,64 2,65 0.782,66 8.05}
{0 CHEMBL173424,1 2,2 2.483,5 107.647,7 0.33,9 4,10 2.269,11 4,12 1,13 3.203,14 1.5,15 3.397,16 1.879,17 0.51,18 21.715,19 4.755,20 3,22 1.901,23 0.51,24 4.755,25 -0.314,26 -0.314,27 3.649,28 -0.463,29 -0.463,30 0.411,31 1,32 0.781,33 -1.038,34 -1.038,35 4.929,36 87.8,37 -0.086,38 -0.527,39 1.578,40 4,41 0.46,42 -0.421,43 0.609,44 0.935,45 1.087,46 1.087,47 0.676,48 0.676,49 1,50 3.626,52 1.352,53 0.641,54 -0.297,55 3.621,56 3.636,57 5.565,58 2.735,59 4.164,60 -0.752,61 -0.752,62 0.471,63 0.471,64 2,65 0.845,66 6.84}
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{0 CHEMBL174259,1 6,2 2.506,3 6,5 181.629,7 0.17,9 4,10 2.273,11 4,12 1,13 3.273,14 1.629,15 3.393,16 1.89,17 1,18 13.053,19 5.345,20 2,22 1.921,23 0.769,24 5.345,25 0.825,26 0.825,27 4.091,28 0.636,29 0.636,30 1,31 2,32 1.109,33 1.545,34 1.545,35 11.395,36 238.646,37 0.618,38 0.927,39 2,40 6,41 1.559,42 0.581,43 1,44 1.5,45 2.136,46 2.136,47 1,48 1,49 1,50 3.975,52 2,53 1.754,54 0.757,55 4.069,56 3.988,57 5.687,58 3.212,59 4.364,60 1.964,61 1.964,62 1,63 1,64 3,65 0.875,66 4.34}
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{0 CHEMBL174783,1 2,2 1.852,5 107.647,7 0.5,9 6,10 2.109,11 6,12 1,13 3.243,14 1.525,15 3.187,16 1.879,17 -0.631,18 25.061,19 4.43,20 4,22 1.901,23 -0.933,24 4.43,25 -1,26 -1,27 3.77,28 -1,29 -1,30 -0.383,31 1,32 0.568,33 -2.991,34 -2.991,35 5.808,36 77.032,37 -1,38 -1,39 1.231,40 5,42 -1,43 0.307,44 0.374,45 -0.965,46 -0.965,47 0.353,48 0.353,49 1,50 3.658,52 0.526,54 -0.899,55 3.667,56 3.617,57 5.444,58 2.715,59 4.01,60 -2.59,61 -2.59,62 -0.414,63 -0.414,64 2,65 0.783,66 6.21}
{0 CHEMBL174853,1 2,2 2.181,5 127.028,7 0.33,9 1,10 2.199,11 3,12 1,13 3.223,14 1.632,15 3.247,16 1.893,17 0.936,18 28.187,19 5.012,20 1,22 1.912,23 0.619,24 5.135,25 0.397,26 0.397,27 3.913,28 0.254,29 0.254,30 0.577,31 1,32 0.89,33 0.393,34 0.393,35 9.699,36 249.632,37 0.089,38 0.271,39 1.634,40 3,41 1.14,42 0.225,43 0.653,44 0.849,45 1.328,46 1.328,47 0.731,48 0.731,49 1,50 3.879,52 1.547,53 1.283,54 0.346,55 3.795,56 3.787,57 5.692,58 2.959,59 4.192,60 0.708,61 0.708,62 0.649,63 0.649,64 1,65 0.856,66 6.75}
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{0 CHEMBL1773197,1 13,2 3.187,3 34,4 1,5 208.645,6 1,8 2,9 37,10 2.748,11 32,12 3,13 8.732,14 1.928,15 3.826,16 1.979,17 1.954,18 76.729,19 6.007,20 10,21 36.289,22 2.002,23 1.825,24 6.007,25 1.81,26 1.81,27 4.951,28 1.732,29 1.732,30 1.842,31 6,32 3.999,33 4,34 4,35 46.941,36 945.139,37 1.72,38 1.974,39 3.192,40 13,41 2.711,42 1.694,43 2.175,44 2.827,45 5.136,46 5.136,47 2.203,48 2.203,49 0.5,50 4.832,52 2.851,53 2.794,54 1.777,55 4.745,56 4.658,57 6.914,58 3.629,59 5.067,60 4.593,61 4.593,62 1.857,63 1.857,64 13,65 0.848,66 8.678}
{0 CHEMBL1773267,1 12,2 2.931,3 34,4 1,5 212.314,6 1,8 2,9 39,10 2.6,11 34,12 2,13 5.945,14 1.917,15 3.636,16 1.98,17 1.837,18 65.009,19 5.884,20 7,21 11.679,22 2.003,23 1.825,24 5.91,25 1.732,26 1.732,27 4.857,28 1.602,29 1.602,30 1.781,31 6,32 3.309,33 3.834,34 3.834,35 38.908,36 1015.21,37 1.732,38 1.863,39 2.832,40 10,41 2.576,42 1.555,43 1.796,44 2.34,45 4.593,46 4.593,47 1.864,48 1.864,49 0.5,50 4.751,52 2.798,53 2.711,54 1.694,55 4.664,56 4.586,57 6.713,58 3.479,59 4.979,60 4,61 4,62 1.813,63 1.813,64 12,65 0.845,66 8.398}
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{0 CHEMBL2052006,1 7,2 2.608,3 6,5 136.075,7 0.33,9 2,10 2.303,11 4,12 1,13 3.267,14 1.78,15 3.421,16 1.892,17 1,18 28.183,19 5.105,20 2,22 1.912,23 0.985,24 5.135,25 0.769,26 0.769,27 4.275,28 0.684,29 0.684,30 1,31 2,32 1.389,33 1.598,34 1.598,35 16.228,36 269.546,37 0.936,38 0.872,39 2.04,40 4,41 1.587,42 0.616,43 1.031,44 1.5,45 2.275,46 2.275,47 1.09,48 1.09,49 1,50 4.186,52 2,53 1.683,54 0.696,55 4.127,56 4.08,57 5.973,58 3.237,59 4.481,60 1.704,61 1.704,62 1,63 1,64 4,65 0.811,66 4.59}
{0 CHEMBL206100,2 1.036,4 1,5 42.683,7 0.67,10 0.783,14 0.969,15 1.786,16 1.618,18 10.25,19 3.75,21 20.969,22 1.643,24 3.75,27 2.385,30 -1.858,39 -0.829,43 -1.751,44 -2.601,45 -6.466,46 -6.466,47 -1.8,48 -1.8,49 1,50 2.565,52 -0.937,55 2.47,56 2.626,57 5.205,58 1.477,59 3.386,62 -1.904,63 -1.904,65 0.861,66 4.066}
{0 CHEMBL2088197,1 9,2 2.837,3 10,4 1,5 98.599,6 1,7 0.17,8 2,9 12,10 2.479,11 12,12 2,13 6.266,14 1.646,15 3.532,16 1.953,17 0.895,18 29.274,19 5.01,20 6,21 11.661,22 1.974,23 0.842,24 5.01,25 0.495,26 0.495,27 4.315,28 0.348,29 0.348,30 0.943,31 6,32 1.246,33 0.483,34 0.483,35 14.161,36 231.709,37 0.449,38 0.375,39 2.136,40 8,41 1.329,42 0.343,43 1.136,44 1.204,45 2.485,46 2.485,47 1.136,48 1.136,49 1,50 4.215,52 1.946,53 1.437,54 0.462,55 4.145,56 4.069,57 6.134,58 3.233,59 4.5,60 1.117,61 1.117,62 0.981,63 0.981,64 10,65 0.82,66 8.409}
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{0 CHEMBL2092996,1 6,2 2.555,5 46.439,7 0.33,8 1,10 2.192,12 1,13 3.269,14 1.457,15 3.229,16 1.968,17 0.916,18 29.004,19 4.657,20 4,22 1.988,23 0.471,24 4.829,25 0.339,26 0.339,27 4.012,28 0.047,29 0.047,30 0.342,31 3,32 1.011,33 0.106,34 0.106,35 10.259,36 210.338,37 0.206,38 0.052,39 1.33,40 2,41 0.962,42 0.042,43 0.388,44 0.49,45 0.603,46 0.603,47 0.452,48 0.452,49 1,50 4.001,52 1.27,53 1.179,54 0.282,55 3.816,56 3.821,57 6.079,58 2.925,59 4.286,60 0.478,61 0.478,62 0.396,63 0.396,64 5,65 0.802,66 5.45}
{0 CHEMBL2093060,2 2.506,5 60.694,7 0.67,10 2.171,11 6,12 1,13 3.252,14 1.47,15 3.269,16 1.697,17 -1,18 28.967,19 3.794,20 3,22 1.76,23 -1,24 3.794,25 -1,26 -1,27 3.647,28 -1,29 -1,30 -0.974,32 0.575,33 -3,34 -3,35 6.382,37 -1,38 -1,40 3,42 -1,43 -0.895,44 -1,45 -2.785,46 -2.785,47 -1,48 -1,49 1,50 3.515,54 -1,55 3.572,56 3.457,57 5.338,58 2.57,59 3.944,60 -3,61 -3,62 -1,63 -1,65 0.687,66 7.9}
{0 CHEMBL2096750,1 4,2 2.46,3 6,5 134.248,7 0.33,9 6,10 2.259,11 4,12 1,13 3.296,14 1.597,15 3.376,16 1.879,17 0.618,18 17.561,19 5.045,20 3,22 1.901,23 0.618,24 5.045,25 0.618,26 0.618,27 3.843,28 0.468,29 0.468,30 0.556,31 1,32 0.801,33 1.082,34 1.082,35 7.981,36 89.43,37 -0.095,38 0.506,39 1.72,40 5,41 1.35,42 0.409,43 0.726,44 0.936,45 1.544,46 1.544,47 0.783,48 0.783,49 1,50 3.74,52 1.525,53 1.458,54 0.505,55 3.863,56 3.783,57 5.501,58 2.815,59 4.224,60 1.372,61 1.372,62 0.618,63 0.618,64 2,65 0.865,66 6.06}
{0 CHEMBL2096751,1 4,2 2.522,5 136.075,7 0.33,9 2,10 2.208,11 4,12 1,13 3.249,14 1.629,15 3.266,16 1.892,17 0.936,18 22.301,19 5.209,20 2,22 1.912,23 0.847,24 5.245,25 0.618,26 0.618,27 4.016,28 0.612,29 0.612,30 0.687,31 2,32 0.998,33 1.241,34 1.241,35 10.537,36 232.336,37 0.618,38 0.69,39 1.891,40 4,41 1.515,42 0.547,43 0.889,44 1.311,45 1.606,46 1.606,47 0.947,48 0.947,49 1,50 3.949,52 1.674,53 1.518,54 0.556,55 3.917,56 3.888,57 5.802,58 2.964,59 4.284,60 1.372,61 1.372,62 0.757,63 0.757,64 3,65 0.86,66 4.53}
{0 CHEMBL2096752,1 2,2 2.483,5 107.647,7 0.33,9 4,10 2.269,11 4,12 1,13 3.203,14 1.5,15 3.397,16 1.879,17 0.51,18 21.715,19 4.755,20 3,22 1.901,23 0.51,24 4.755,25 -0.314,26 -0.314,27 3.649,28 -0.463,29 -0.463,30 0.411,31 1,32 0.781,33 -1.038,34 -1.038,35 4.929,36 87.8,37 -0.086,38 -0.527,39 1.578,40 4,41 0.46,42 -0.421,43 0.609,44 0.935,45 1.087,46 1.087,47 0.676,48 0.676,49 1,50 3.626,52 1.352,53 0.641,54 -0.297,55 3.621,56 3.636,57 5.565,58 2.735,59 4.164,60 -0.752,61 -0.752,62 0.471,63 0.471,64 2,65 0.845,66 7.24}
{0 CHEMBL2110257,2 2.278,5 136.504,7 0.33,10 2.206,11 6,12 1,13 3.34,14 1.79,15 3.278,16 1.908,17 0.637,18 23.146,19 4.648,20 3,22 1.928,23 0.374,24 4.726,25 0.3,26 0.3,27 4.076,28 -0.21,29 -0.21,30 0.523,31 4,32 0.92,33 -0.494,34 -0.494,35 9.412,36 111.073,37 -0.27,38 -0.245,39 1.732,40 3,41 0.716,42 -0.194,43 0.739,44 0.919,45 1.142,46 1.142,47 0.786,48 0.786,49 1,50 3.978,52 1.508,53 1.271,54 0.291,55 3.94,56 3.871,57 5.695,58 2.966,59 4.299,60 0.444,61 0.444,62 0.552,63 0.552,64 1,65 0.787,66 7.13}
{0 CHEMBL2335408,1 8,2 2.924,3 4,4 1,5 160.235,6 2,7 0.17,8 2,10 2.429,11 1,12 2,13 5.815,14 1.791,15 3.496,16 1.909,17 1.562,18 37.887,19 5.616,20 6,21 12.719,22 1.928,23 1.295,24 5.616,25 1.235,26 1.235,27 4.246,28 0.925,29 0.925,30 1.3,31 3,32 1.358,33 2.017,34 2.017,35 14.688,36 430.621,37 1.214,38 1.015,39 2.494,40 4,41 1.843,42 0.842,43 1.429,44 1.858,45 3.189,46 3.189,47 1.531,48 1.531,49 0.75,50 4.209,52 2.321,53 2.205,54 1.183,55 4.109,56 4.087,57 6.254,58 3.145,59 4.508,60 2.953,61 2.953,62 1.36,63 1.36,64 10,65 0.902,66 8.47}
{0 CHEMBL2335409,1 8,2 2.924,3 7,4 1,5 160.235,6 2,7 0.17,8 2,9 2,10 2.429,12 2,13 5.866,14 1.791,15 3.496,16 1.909,17 1.595,18 36.182,19 5.669,20 6,21 12.73,22 1.928,23 1.394,24 5.669,25 1.237,26 1.237,27 4.29,28 1.088,29 1.088,30 1.367,31 3,32 1.45,33 2.382,34 2.382,35 16.035,36 448.427,37 1.214,38 1.189,39 2.498,40 4,41 2.028,42 1.015,43 1.429,44 1.882,45 3.364,46 3.364,47 1.533,48 1.533,49 0.75,50 4.243,52 2.392,53 2.206,54 1.184,55 4.152,56 4.122,57 6.288,58 3.153,59 4.53,60 2.959,61 2.959,62 1.431,63 1.431,64 11,65 0.902,66 8.55}
{0 CHEMBL2335410,1 9,2 2.924,3 10,4 1,5 160.235,6 2,7 0.17,8 2,9 5,10 2.429,11 2,12 2,13 5.903,14 1.792,15 3.495,16 1.909,17 1.596,18 36.182,19 5.721,20 6,21 12.74,22 1.928,23 1.457,24 5.721,25 1.243,26 1.243,27 4.331,28 1.203,29 1.203,30 1.412,31 3,32 1.533,33 2.664,34 2.664,35 17.436,36 466.141,37 1.214,38 1.324,39 2.501,40 4,41 2.165,42 1.15,43 1.429,44 1.901,45 3.491,46 3.491,47 1.535,48 1.535,49 0.75,50 4.276,52 2.442,53 2.208,54 1.185,55 4.193,56 4.156,57 6.307,58 3.165,59 4.552,60 2.964,61 2.964,62 1.487,63 1.487,64 11,65 0.902,66 8.71}
{0 CHEMBL2335411,1 9,2 2.924,3 11,4 1,5 160.235,6 2,7 0.17,8 2,9 8,10 2.429,11 5,12 2,13 5.931,14 1.792,15 3.495,16 1.909,17 1.596,18 36.182,19 5.771,20 6,21 12.75,22 1.928,23 1.502,24 5.771,25 1.303,26 1.303,27 4.371,28 1.234,29 1.234,30 1.429,31 3,32 1.598,33 2.874,34 2.874,35 18.579,36 483.781,37 1.231,38 1.427,39 2.504,40 5,41 2.204,42 1.183,43 1.442,44 1.916,45 3.586,46 3.586,47 1.544,48 1.544,49 0.75,50 4.308,52 2.477,53 2.268,54 1.252,55 4.233,56 4.188,57 6.329,58 3.206,59 4.572,60 2.976,61 2.976,62 1.523,63 1.523,64 11,65 0.903,66 8.5}
{0 CHEMBL2335412,1 7,2 2.924,3 1,4 1,5 160.235,6 2,7 0.17,8 2,9 1,10 2.443,11 5,12 1,13 3.189,14 1.825,15 3.508,16 1.947,17 1.429,18 42.344,19 5.621,20 4,21 13.262,22 1.977,23 1.381,24 5.706,25 1.18,26 1.18,27 4.431,28 0.951,29 0.951,30 1.417,31 3,32 1.827,33 2.384,34 2.384,35 19.507,36 443.567,37 1.142,38 1.048,39 2.496,40 4,41 1.944,42 0.939,43 1.46,44 1.815,45 3.2,46 3.2,47 1.531,48 1.531,49 1,50 4.368,52 2.426,53 2.133,54 1.118,55 4.236,56 4.194,57 6.319,58 3.146,59 4.625,60 2.713,61 2.713,62 1.437,63 1.437,64 6,65 0.884,66 9.19}
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{0 CHEMBL24,1 2,2 2.269,4 1,5 98.599,7 0.33,9 4,10 1.974,11 4,12 1,13 3.131,14 1.503,15 3.026,16 1.89,17 -0.655,18 23.993,19 4.54,20 3,21 10.747,22 1.913,23 -0.911,24 4.54,25 -1,26 -1,27 3.628,28 -1,29 -1,30 -0.908,31 1,32 0.491,33 -2.471,34 -2.471,35 5.734,36 72.59,37 -1,38 -1.287,39 0.253,40 6,42 -1,43 -0.673,44 -0.811,45 -2,46 -2,47 -0.719,48 -0.719,49 1,50 3.523,52 0.034,54 -1,55 3.526,56 3.462,57 5.489,58 2.715,59 3.821,60 -2,61 -2,62 -1,63 -1,64 1,65 0.827,66 5.93}
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{0 CHEMBL243266,1 6,2 2.782,3 4,4 1,5 127.028,7 0.17,8 2,9 8,10 2.283,11 5,12 1,13 3.21,14 1.65,15 3.367,16 1.903,17 1.038,18 37.959,19 5.258,20 7,21 22.603,22 1.928,23 1,24 5.258,25 0.826,26 0.826,27 4.07,28 0.674,29 0.674,30 1,31 2,32 1.099,33 1.638,34 1.638,35 11.39,36 254.694,37 0.812,38 0.805,39 2.243,40 5,41 1.597,42 0.614,43 1.226,44 1.505,45 2.275,46 2.275,47 1.279,48 1.279,49 0.5,50 4.045,52 2,53 1.794,54 0.792,55 3.946,56 3.953,57 6.246,58 3.003,59 4.485,60 1.937,61 1.937,62 1,63 1,64 6,65 0.862,66 6.886}
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{0 CHEMBL244321,1 6,2 2.687,3 4,4 1,5 127.028,7 0.17,8 2,9 8,10 2.282,11 5,12 1,13 3.229,14 1.623,15 3.365,16 1.902,17 1,18 36.179,19 5.222,20 7,21 11.208,22 1.928,23 0.964,24 5.222,25 0.732,26 0.732,27 4.05,28 0.61,29 0.61,30 1,31 2,32 1.075,33 1.449,34 1.449,35 11.275,36 245.207,37 0.765,38 0.721,39 2.233,40 5,41 1.512,42 0.545,43 1.219,44 1.504,45 2.275,46 2.275,47 1.265,48 1.265,49 0.75,50 4.01,52 2,53 1.718,54 0.714,55 3.933,56 3.93,57 6.142,58 3,59 4.441,60 1.744,61 1.744,62 1,63 1,64 6,65 0.862,66 6.77}
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{0 CHEMBL266619,1 1,2 1.719,5 89.123,6 1,7 0.33,9 6,10 1.96,11 3,12 1,13 3.159,14 1.517,15 3.046,16 1.844,17 -1,18 27.868,19 4.278,20 5,22 1.856,23 -1,24 4.329,25 -1,26 -1,27 3.6,28 -1,29 -1,30 -0.926,32 0.442,33 -3,34 -3,35 5.08,36 68.379,37 -1.136,38 -1.145,40 5,41 -0.119,42 -1,43 -0.879,44 -1,45 -2.901,46 -2.901,47 -1,48 -1,49 1,50 3.516,53 -0.063,54 -1,55 3.468,56 3.435,57 5.351,58 2.57,59 3.818,60 -3,61 -3,62 -1,63 -1,64 3,65 0.793,66 6.886}
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{0 CHEMBL27,2 1.618,5 127.028,7 0.83,9 4,10 1.923,11 6,12 1,13 3.189,14 1.517,15 2.969,16 2.047,17 -0.642,18 17.561,19 4.684,20 2,22 2.063,23 -0.822,24 4.784,25 -0.918,26 -0.918,27 3.725,28 -1,29 -1,30 -0.618,31 2,32 0.593,33 -2.228,34 -2.228,35 6.597,36 96.043,37 -1,38 -1,39 0.562,40 4,42 -0.918,43 -0.365,44 -0.496,45 -1.478,46 -1.478,47 -0.389,48 -0.389,49 1,50 3.618,52 0.382,53 0.055,54 -0.874,55 3.62,56 3.548,57 5.325,58 2.637,59 3.898,60 -2,61 -2,62 -0.618,63 -0.618,65 0.846,66 8.52}
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{0 CHEMBL31021,2 1.493,5 98.599,7 0.83,9 2,10 1.447,11 7,12 1,13 3.205,14 1.552,15 2.485,16 1.879,17 -1,18 12.951,19 4.615,20 1,22 1.903,23 -1.209,24 4.615,25 -1.195,26 -1.195,27 3.604,28 -1.324,29 -1.324,30 -1,31 1,32 0.542,33 -3.459,34 -3.459,35 6.778,36 64.675,37 -1.27,38 -1.487,39 0.19,40 3,41 -0.348,42 -1.288,43 -0.741,44 -0.971,45 -2,46 -2,47 -0.775,48 -0.775,49 1,50 3.464,53 -0.282,54 -1.093,55 3.513,56 3.416,57 5.135,58 2.679,59 3.676,60 -2.875,61 -2.875,62 -1,63 -1,64 2,65 0.851,66 8.2}
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{0 CHEMBL31117,2 2.276,3 3,5 98.599,7 0.33,9 8,10 2.046,11 6,12 1,13 3.159,14 1.625,15 3.112,16 1.896,17 0.237,18 22.344,19 4.888,20 2,21 11.448,22 1.919,23 -0.215,24 4.888,25 -0.385,26 -0.385,27 3.844,28 -1,29 -1,30 0.102,31 1,32 0.792,33 -1.801,34 -1.801,35 9.805,36 91.982,37 -0.521,38 -1,39 1.21,40 4,41 0.026,42 -0.895,43 0.281,44 0.327,45 0.173,46 0.173,47 0.317,48 0.317,49 1,50 3.728,52 1.058,53 0.583,54 -0.365,55 3.749,56 3.667,57 5.664,58 2.873,59 3.953,60 -0.854,61 -0.854,62 0.109,63 0.109,65 0.842,66 5.2}
{0 CHEMBL31335,2 2.521,5 98.599,7 0.33,9 4,10 1.935,11 4,12 1,13 2.932,14 1.526,15 2.998,16 1.878,17 0.281,18 18.862,19 4.941,20 2,21 23.405,22 1.893,23 0.053,24 4.941,25 -0.478,26 -0.478,27 3.803,28 -0.588,29 -0.588,30 0.158,31 1,32 0.75,33 -1.103,34 -1.103,35 8.954,36 97.726,37 -0.292,38 -0.665,39 1.249,40 5,41 0.394,42 -0.568,43 0.317,44 0.381,45 0.25,46 0.25,47 0.359,48 0.359,49 1,50 3.776,52 1.093,53 0.486,54 -0.447,55 3.667,56 3.651,57 5.837,58 2.803,59 4.079,60 -0.895,61 -0.895,62 0.177,63 0.177,65 0.859,66 7.8}
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{0 CHEMBL31416,1 2,2 2.455,5 145.98,7 0.33,9 2,10 2.18,11 6,12 1,13 3.206,14 1.61,15 3.255,16 1.896,17 0.993,18 19.53,19 5.029,20 1,21 11.126,22 1.92,23 0.267,24 5.029,25 0.177,26 0.177,27 3.9,28 -0.127,29 -0.127,30 0.481,31 2,32 0.86,33 -0.286,34 -0.286,35 10.346,36 202.721,37 0.208,38 -0.141,39 1.768,40 4,41 0.825,42 -0.119,43 0.769,44 0.889,45 1.17,46 1.17,47 0.829,48 0.829,49 1,50 3.799,52 1.435,53 1.111,54 0.162,55 3.804,56 3.744,57 5.594,58 2.961,59 4.106,60 0.258,61 0.258,62 0.551,63 0.551,64 2,65 0.858,66 4.9}
{0 CHEMBL31450,2 1.956,3 1,5 98.599,7 0.5,9 4,10 1.956,11 4,12 1,13 3.113,14 1.494,15 3.013,16 1.878,17 -0.585,18 20.822,19 4.784,20 2,21 11.504,22 1.894,23 -0.671,24 4.784,25 -0.806,26 -0.806,27 3.594,28 -1,29 -1,30 -0.567,31 1,32 0.552,33 -2.167,34 -2.167,35 6.185,36 76.963,37 -0.936,38 -1,39 0.418,40 4,42 -0.908,43 -0.498,44 -0.679,45 -1.373,46 -1.373,47 -0.531,48 -0.531,49 1,50 3.527,52 0.368,53 0.209,54 -0.822,55 3.499,56 3.461,57 5.587,58 2.783,59 3.831,60 -2,61 -2,62 -0.604,63 -0.604,65 0.866,66 7.2}
{0 CHEMBL31529,2 1.928,5 98.599,7 0.33,9 6,10 2.081,11 9,12 1,13 3.168,14 1.541,15 3.155,16 1.88,17 0.022,18 25.885,19 4.9,20 3,21 11.502,22 1.903,23 -0.493,24 4.9,25 -0.653,26 -0.653,27 3.84,28 -0.771,29 -0.771,30 -0.314,31 1,32 0.795,33 -1.826,34 -1.826,35 10.054,36 90.219,37 -0.674,38 -0.969,39 0.735,40 5,41 0.2,42 -0.74,43 -0.204,44 -0.249,45 -0.649,46 -0.649,47 -0.217,48 -0.217,49 1,50 3.745,52 0.645,53 0.379,54 -0.673,55 3.697,56 3.636,57 5.783,58 2.949,59 3.987,60 -1.349,61 -1.349,62 -0.33,63 -0.33,65 0.855,66 8.1}
{0 CHEMBL31568,2 1.847,5 98.599,7 0.5,9 2,10 1.857,11 2,12 1,13 2.991,14 1.532,15 2.908,16 1.879,17 -0.161,18 17.731,19 4.973,20 1,21 11.081,22 1.903,23 -0.241,24 4.973,25 -0.64,26 -0.64,27 3.6,28 -0.774,29 -0.774,30 -0.5,31 1,32 0.605,33 -1.719,34 -1.719,35 7.269,36 80.28,37 -0.834,38 -0.893,39 0.598,40 3,41 0.188,42 -0.75,43 -0.391,44 -0.496,45 -0.884,46 -0.884,47 -0.396,48 -0.396,49 1,50 3.512,52 0.408,53 0.331,54 -0.596,55 3.535,56 3.479,57 5.426,58 2.836,59 3.791,60 -1.614,61 -1.614,62 -0.537,63 -0.537,65 0.895,66 6.5}
{0 CHEMBL31583,1 1,2 2.471,5 145.98,7 0.33,9 2,10 2.191,11 4,12 1,13 3.26,14 1.661,15 3.266,16 1.896,17 1,18 19.569,19 5.187,20 1,21 11.148,22 1.926,23 0.878,24 5.187,25 0.511,26 0.511,27 4.02,28 0.175,29 0.175,30 0.723,31 2,32 0.989,33 0.255,34 0.255,35 11.976,36 225.704,37 0.259,38 0.201,39 1.85,40 5,41 1.109,42 0.16,43 0.847,44 0.976,45 1.612,46 1.612,47 0.914,48 0.914,49 1,50 3.9,52 1.718,53 1.401,54 0.45,55 3.916,56 3.84,57 5.687,58 2.985,59 4.17,60 1.072,61 1.072,62 0.768,63 0.768,64 1,65 0.864,66 4.8}
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{0 CHEMBL31608,2 2.009,5 98.599,7 0.5,9 4,10 1.959,11 4,12 1,13 3.128,14 1.502,15 3.015,16 1.878,17 -0.637,18 20.822,19 4.583,20 2,21 11.46,22 1.894,23 -0.792,24 4.583,25 -1,26 -1,27 3.625,28 -1,29 -1,30 -0.601,31 1,32 0.516,33 -2.455,34 -2.455,35 6.011,36 76.963,37 -0.999,38 -1,39 0.533,40 4,42 -1,43 -0.372,44 -0.46,45 -1.107,46 -1.107,47 -0.404,48 -0.404,49 1,50 3.549,52 0.386,54 -0.905,55 3.54,56 3.49,57 5.5,58 2.715,59 3.831,60 -2,61 -2,62 -0.615,63 -0.615,65 0.825,66 6.1}
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{0 CHEMBL69635,1 1,2 1.618,3 5,5 127.028,7 0.83,9 8,10 1.724,11 7,12 1,13 3.362,14 1.497,15 2.758,16 2.047,17 -0.521,18 16.47,19 5.016,20 2,22 2.063,23 -0.618,24 5.114,25 -0.618,26 -0.618,27 3.863,28 -0.747,29 -0.747,30 -0.361,31 2,32 0.743,33 -1.608,34 -1.608,35 8.308,36 160.476,37 -0.785,38 -0.927,39 1.282,40 3,41 0.201,42 -0.702,43 0.343,44 0.442,45 -0.924,46 -0.924,47 0.388,48 0.388,49 1,50 3.749,52 0.57,53 0.382,54 -0.618,55 3.742,56 3.666,57 5.413,58 2.825,59 4.013,60 -1.478,61 -1.478,62 -0.384,63 -0.384,64 2,65 0.896,66 8.91}
{0 CHEMBL6995,2 2.257,4 1,5 98.599,7 0.5,9 4,10 1.975,11 4,12 2,13 5.81,14 1.5,15 3.026,16 1.861,17 -0.658,18 27.32,19 4.522,20 5,21 10.858,22 1.886,23 -0.966,24 4.522,25 -1,26 -1,27 3.585,28 -1,29 -1,30 -0.908,32 0.478,33 -2.471,34 -2.471,35 5.346,36 72.59,37 -1,38 -1.287,39 0.233,40 4,42 -1,43 -0.665,44 -0.811,45 -2,46 -2,47 -0.719,48 -0.719,49 1,50 3.494,52 0.09,54 -1,55 3.497,56 3.441,57 5.455,58 2.715,59 3.804,60 -2,61 -2,62 -1,63 -1,64 2,65 0.823,66 5.575}
{0 CHEMBL7067,1 7,2 2.444,3 8,4 1,5 145.551,6 1,7 0.17,8 1,9 8,10 2.406,11 9,12 1,13 3.382,14 1.681,15 3.41,16 1.96,17 0.796,18 26.413,19 5.282,20 4,21 11.838,22 1.977,23 0.466,24 5.282,25 0.637,26 0.637,27 4.146,28 0.232,29 0.232,30 0.698,31 4,32 1.14,33 0.502,34 0.502,35 13.536,36 180.314,37 0.148,38 0.244,39 2,40 9,41 1.172,42 0.217,43 1,44 1.5,45 1.746,46 1.746,47 1,48 1,49 1,50 4.039,52 1.696,53 1.614,54 0.619,55 3.992,56 3.923,57 5.973,58 3.031,59 4.355,60 1.495,61 1.495,62 0.715,63 0.715,64 5,65 0.877,66 5}
{0 CHEMBL714,1 7,2 1.645,3 6,5 131.806,6 2,7 0.33,8 2,10 1.482,12 1,13 3.197,14 1.394,15 2.504,16 1.91,17 -1,18 32.475,19 4.267,20 7,22 1.929,23 -1,24 4.267,25 -1,26 -1,27 3.68,28 -1.228,29 -1.228,30 -1,31 2,32 0.508,33 -3.259,34 -3.259,35 6.844,36 61.878,37 -1.283,38 -1.418,40 6,41 -0.311,42 -1.128,43 -0.903,44 -1,45 -3,46 -3,47 -1,48 -1,49 1,50 3.571,53 -0.09,54 -1,55 3.504,56 3.44,57 5.431,58 2.57,59 3.825,60 -3,61 -3,62 -1,63 -1,64 6,65 0.796,66 5.936}
{0 CHEMBL7154,2 1.095,5 108.075,7 0.83,9 4,10 1.432,11 4,12 1,13 3.152,14 1.49,15 2.456,16 1.849,17 -1.068,18 17.561,19 4.22,20 2,22 1.874,23 -1.358,24 4.22,25 -1.241,26 -1.241,27 3.381,28 -1.744,29 -1.744,30 -1,32 0.36,33 -4.402,34 -4.402,35 4.298,36 55.676,37 -1.665,38 -1.823,40 4,41 -0.841,42 -1.556,43 -1,44 -1,45 -2.465,46 -2.465,47 -1,48 -1,49 1,50 3.251,52 -0.085,53 -0.299,54 -1.177,55 3.326,56 3.246,57 5.033,58 2.57,59 3.506,60 -3.189,61 -3.189,62 -1,63 -1,65 0.81,66 7.86}
{0 CHEMBL7585,1 8,2 2.437,3 8,4 1,5 145.551,6 2,7 0.17,8 2,9 8,10 2.358,11 9,12 1,13 3.368,14 1.679,15 3.359,16 1.956,17 0.656,18 23.913,19 5.265,20 7,21 11.679,22 1.973,23 0.461,24 5.265,25 0.489,26 0.489,27 4.074,28 0.209,29 0.209,30 0.668,31 4,32 1.055,33 0.455,34 0.455,35 12.673,36 173.24,37 0.105,38 0.224,39 2,40 9,41 1.145,42 0.195,43 1,44 1.475,45 1.638,46 1.638,47 1,48 1,49 1,50 3.967,52 1.662,53 1.47,54 0.478,55 3.947,56 3.877,57 5.885,58 3.009,59 4.312,60 1.248,61 1.248,62 0.695,63 0.695,64 7,65 0.884,66 7.3}
{0 CHEMBL768,2 2.275,5 98.599,7 0.5,9 4,10 2.04,11 4,12 1,13 3.15,14 1.539,15 3.104,16 1.895,17 -0.251,18 21.181,19 4.692,20 2,21 11.058,22 1.919,23 -0.567,24 4.692,25 -1,26 -1,27 3.736,28 -1,29 -1,30 -0.373,31 1,32 0.63,33 -2.431,34 -2.431,35 7.795,36 82.139,37 -0.694,38 -1,39 1.082,40 4,42 -0.973,43 0.139,44 0.174,45 -0.865,46 -0.865,47 0.152,48 0.152,49 1,50 3.631,52 0.579,54 -0.898,55 3.623,56 3.559,57 5.518,58 2.739,59 3.882,60 -2,61 -2,62 -0.393,63 -0.393,65 0.831,66 5.2}
{0 CHEMBL92103,1 6,2 2.248,3 4,5 127.028,7 0.17,8 2,9 8,10 2.177,11 5,12 1,13 3.223,14 1.614,15 3.252,16 1.902,17 0.288,18 29.142,19 4.987,20 7,22 1.928,23 -0.047,24 4.987,25 -0.153,26 -0.153,27 3.926,28 -0.347,29 -0.347,30 0.269,31 2,32 0.869,33 -0.891,34 -0.891,35 9.845,36 196.669,37 -0.07,38 -0.445,39 1.385,40 5,41 0.588,42 -0.32,43 0.428,44 0.516,45 0.577,46 0.577,47 0.481,48 0.481,49 1,50 3.849,52 1.183,53 0.764,54 -0.139,55 3.795,56 3.757,57 5.979,58 2.788,59 4.145,60 -0.305,61 -0.305,62 0.317,63 0.317,64 6,65 0.859,66 7.222}