@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2425 @attribute molecule_id {CHEMBL101378,CHEMBL101908,CHEMBL102303,CHEMBL102418,CHEMBL102432,CHEMBL102444,CHEMBL102447,CHEMBL102518,CHEMBL102850,CHEMBL102967,CHEMBL102996,CHEMBL103086,CHEMBL103108,CHEMBL103203,CHEMBL103474,CHEMBL103558,CHEMBL103971,CHEMBL103981,CHEMBL104020,CHEMBL104495,CHEMBL104787,CHEMBL104829,CHEMBL105020,CHEMBL105323,CHEMBL105523,CHEMBL105526,CHEMBL105759,CHEMBL105906,CHEMBL106070,CHEMBL106383,CHEMBL106628,CHEMBL113816,CHEMBL113999,CHEMBL114058,CHEMBL114354,CHEMBL114833,CHEMBL114839,CHEMBL115474,CHEMBL115788,CHEMBL115804,CHEMBL116200,CHEMBL116614,CHEMBL116637,CHEMBL116815,CHEMBL116816,CHEMBL117750,CHEMBL119,CHEMBL120821,CHEMBL120826,CHEMBL120939,CHEMBL120994,CHEMBL121264,CHEMBL121319,CHEMBL121348,CHEMBL121433,CHEMBL121683,CHEMBL121868,CHEMBL121947,CHEMBL122259,CHEMBL122704,CHEMBL122998,CHEMBL123043,CHEMBL123122,CHEMBL123276,CHEMBL1237205,CHEMBL123892,CHEMBL123984,CHEMBL124256,CHEMBL137844,CHEMBL137942,CHEMBL137981,CHEMBL138060,CHEMBL138252,CHEMBL138265,CHEMBL138419,CHEMBL138452,CHEMBL138625,CHEMBL139188,CHEMBL139430,CHEMBL139485,CHEMBL140323,CHEMBL140597,CHEMBL140705,CHEMBL140940,CHEMBL141160,CHEMBL141218,CHEMBL141260,CHEMBL141417,CHEMBL141469,CHEMBL141585,CHEMBL141698,CHEMBL141708,CHEMBL141808,CHEMBL141903,CHEMBL142081,CHEMBL142176,CHEMBL142624,CHEMBL142741,CHEMBL144200,CHEMBL144563,CHEMBL144839,CHEMBL145005,CHEMBL145068,CHEMBL145169,CHEMBL145528,CHEMBL145691,CHEMBL146438,CHEMBL146925,CHEMBL147886,CHEMBL148599,CHEMBL149027,CHEMBL162270,CHEMBL162312,CHEMBL164845,CHEMBL165955,CHEMBL16950,CHEMBL169896,CHEMBL17044,CHEMBL17232,CHEMBL17235,CHEMBL172353,CHEMBL17287,CHEMBL17323,CHEMBL17383,CHEMBL1738740,CHEMBL1738741,CHEMBL17430,CHEMBL17431,CHEMBL17453,CHEMBL17479,CHEMBL176332,CHEMBL178119,CHEMBL178512,CHEMBL178684,CHEMBL17873,CHEMBL178888,CHEMBL178904,CHEMBL179102,CHEMBL179131,CHEMBL179319,CHEMBL180476,CHEMBL1818548,CHEMBL1818549,CHEMBL187570,CHEMBL187595,CHEMBL188540,CHEMBL189012,CHEMBL189369,CHEMBL189796,CHEMBL189952,CHEMBL189953,CHEMBL190026,CHEMBL190199,CHEMBL190340,CHEMBL190486,CHEMBL190650,CHEMBL190807,CHEMBL190935,CHEMBL191071,CHEMBL192835,CHEMBL2047245,CHEMBL2047247,CHEMBL2047248,CHEMBL2047252,CHEMBL2047253,CHEMBL2114205,CHEMBL2115210,CHEMBL219624,CHEMBL219889,CHEMBL22,CHEMBL220159,CHEMBL220936,CHEMBL220937,CHEMBL221172,CHEMBL222461,CHEMBL223301,CHEMBL223569,CHEMBL22434,CHEMBL22477,CHEMBL224974,CHEMBL225071,CHEMBL225072,CHEMBL225180,CHEMBL22543,CHEMBL22561,CHEMBL22623,CHEMBL22672,CHEMBL22677,CHEMBL227065,CHEMBL22820,CHEMBL22924,CHEMBL23021,CHEMBL23054,CHEMBL23076,CHEMBL23092,CHEMBL23146,CHEMBL23153,CHEMBL23211,CHEMBL23220,CHEMBL23227,CHEMBL23244,CHEMBL23272,CHEMBL23286,CHEMBL23288,CHEMBL23297,CHEMBL23353,CHEMBL23374,CHEMBL23380,CHEMBL23382,CHEMBL23383,CHEMBL23402,CHEMBL23416,CHEMBL23425,CHEMBL23454,CHEMBL23459,CHEMBL23466,CHEMBL23492,CHEMBL23495,CHEMBL23532,CHEMBL23560,CHEMBL23569,CHEMBL23584,CHEMBL23657,CHEMBL23658,CHEMBL23705,CHEMBL23713,CHEMBL23787,CHEMBL23844,CHEMBL23846,CHEMBL23867,CHEMBL23911,CHEMBL23919,CHEMBL23960,CHEMBL23963,CHEMBL24007,CHEMBL24344,CHEMBL26006,CHEMBL264386,CHEMBL264548,CHEMBL266024,CHEMBL267207,CHEMBL267437,CHEMBL267616,CHEMBL268355,CHEMBL268870,CHEMBL274278,CHEMBL275893,CHEMBL276734,CHEMBL276954,CHEMBL277217,CHEMBL277438,CHEMBL278013,CHEMBL278110,CHEMBL278261,CHEMBL278515,CHEMBL279243,CHEMBL279679,CHEMBL279680,CHEMBL279705,CHEMBL279914,CHEMBL279983,CHEMBL280378,CHEMBL281131,CHEMBL281648,CHEMBL281803,CHEMBL281962,CHEMBL282948,CHEMBL283311,CHEMBL283515,CHEMBL283518,CHEMBL284544,CHEMBL284839,CHEMBL284849,CHEMBL284851,CHEMBL284960,CHEMBL285279,CHEMBL285448,CHEMBL286700,CHEMBL286820,CHEMBL287240,CHEMBL287481,CHEMBL287511,CHEMBL287579,CHEMBL288350,CHEMBL288647,CHEMBL289904,CHEMBL289908,CHEMBL290806,CHEMBL291239,CHEMBL292143,CHEMBL292212,CHEMBL292427,CHEMBL292634,CHEMBL293258,CHEMBL293415,CHEMBL293512,CHEMBL294131,CHEMBL296382,CHEMBL298819,CHEMBL299045,CHEMBL299140,CHEMBL299174,CHEMBL299927,CHEMBL300419,CHEMBL300603,CHEMBL300886,CHEMBL301105,CHEMBL301769,CHEMBL301795,CHEMBL302633,CHEMBL303102,CHEMBL30403,CHEMBL306731,CHEMBL309371,CHEMBL309784,CHEMBL309792,CHEMBL309966,CHEMBL310397,CHEMBL310807,CHEMBL310880,CHEMBL311432,CHEMBL312348,CHEMBL312688,CHEMBL31273,CHEMBL313034,CHEMBL313131,CHEMBL313440,CHEMBL313553,CHEMBL313680,CHEMBL314001,CHEMBL314387,CHEMBL315297,CHEMBL317017,CHEMBL317618,CHEMBL318601,CHEMBL31891,CHEMBL32113,CHEMBL32190,CHEMBL32220,CHEMBL32266,CHEMBL323359,CHEMBL325434,CHEMBL32583,CHEMBL32635,CHEMBL32708,CHEMBL32754,CHEMBL32769,CHEMBL328897,CHEMBL33038,CHEMBL331292,CHEMBL331314,CHEMBL331351,CHEMBL33136,CHEMBL331456,CHEMBL331682,CHEMBL33187,CHEMBL331986,CHEMBL33208,CHEMBL33357,CHEMBL333791,CHEMBL334198,CHEMBL334271,CHEMBL334456,CHEMBL337603,CHEMBL337746,CHEMBL33921,CHEMBL33922,CHEMBL341703,CHEMBL342086,CHEMBL342555,CHEMBL34259,CHEMBL342654,CHEMBL34293,CHEMBL34337,CHEMBL34378,CHEMBL34641,CHEMBL34823,CHEMBL349149,CHEMBL35020,CHEMBL350730,CHEMBL35080,CHEMBL35222,CHEMBL35437,CHEMBL355151,CHEMBL35569,CHEMBL356490,CHEMBL356722,CHEMBL357629,CHEMBL357973,CHEMBL358297,CHEMBL359454,CHEMBL36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@attribute SRW09 numeric @attribute SRW07 numeric @attribute D.Dtr09 numeric @attribute nR09 numeric @attribute C.043 numeric @attribute D.Dtr05 numeric @attribute nR05 numeric @attribute SRW05 numeric @attribute SpMin1_Bh.p. numeric @attribute D.Dtr10 numeric @attribute nR10 numeric @attribute NaaO numeric @attribute nFuranes numeric @attribute SaaO numeric @attribute DECC numeric @attribute SpMin2_Bh.m. numeric @attribute nR06 numeric @attribute SpMin2_Bh.i. numeric @attribute nPyridines numeric @attribute SpMin2_Bh.e. numeric @attribute ICR numeric @attribute CATS2D_07_DL numeric @attribute SpMin2_Bh.s. numeric @attribute SpMin2_Bh.v. numeric @attribute SpMin1_Bh.v. numeric @attribute Eig01_AEA.bo. numeric @attribute SpMax_AEA.bo. numeric @attribute Eig03_EA.ri. numeric @attribute Eig06_EA.ed. numeric @attribute SM15_AEA.dm. numeric @attribute SpMin1_Bh.i. numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_04_PL numeric @attribute D.Dtr06 numeric @attribute Eig06_EA numeric @attribute SM14_AEA.bo. numeric @attribute NaaNH numeric @attribute SaaNH numeric @attribute Eig06_EA.bo. numeric @attribute SpMax5_Bh.i. numeric @attribute Eig06_EA.ri. numeric @attribute nArNR2 numeric @attribute Eig01_EA.bo. numeric @attribute SM11_AEA.ri. numeric @attribute SpDiam_EA.bo. numeric @attribute SpMax_EA.bo. numeric @attribute Chi1_EA.dm. numeric @attribute P_VSA_LogP_4 numeric @attribute X3A numeric @attribute JGI3 numeric @attribute ATSC6s numeric @attribute SpMin1_Bh.e. numeric @attribute X4A numeric @attribute Eig01_EA numeric @attribute SM09_AEA.bo. numeric @attribute SpDiam_EA numeric @attribute SpMax_EA numeric @attribute IDE numeric @attribute SpMin1_Bh.m. numeric @attribute CATS2D_06_DA numeric @attribute GATS6i numeric @attribute SpMax1_Bh.s. numeric @attribute Eig06_AEA.bo. numeric @attribute SpMax1_Bh.m. numeric @attribute SpMax1_Bh.e. numeric @attribute GGI10 numeric @attribute pXC50 numeric @data {1 6.862,2 4.727,3 91.846,4 1,5 2,6 46.258,7 1,8 2.398,9 2.095,15 1.201,16 1.819,17 2,18 1.733,20 1.781,21 2.471,22 2,23 0.82,24 1.954,25 2.046,26 4.65,27 4.65,28 2.425,29 5.695,30 5.695,31 1.906,32 2,34 138.391,35 1.905,36 1.905,37 1,38 2.855,39 2.695,40 3.309,41 1.767,43 4.583,44 4.583,45 7.583,46 4.583,47 22.288,48 54.4,49 0.171,50 0.054,51 74.991,52 1.921,53 0.108,54 3.23,55 3.23,56 5.23,57 3.23,58 3.196,59 1.975,60 1,61 1.099,62 7.815,63 3.349,64 4.11,65 4.125,66 0.037,67 4.775} {0 CHEMBL101908,1 6.843,2 4.727,3 87.261,4 1,5 1,6 44.628,7 1,8 2.398,9 2.112,10 96.868,11 1,15 1.49,16 1.832,17 3,18 1.74,20 1.789,21 2.714,22 3,23 0.932,24 1.962,25 2.128,26 4.577,27 4.577,28 2.188,29 5.335,30 5.335,31 2.05,32 1,34 173.672,35 1.784,36 1.784,37 1,38 3.161,39 2.427,40 3.214,41 1.648,43 4.541,44 4.541,45 7.541,46 4.541,47 12.011,48 52.685,49 0.177,50 0.043,51 20.477,52 2.066,53 0.115,54 3.117,55 3.117,56 5.117,57 3.117,58 3.468,59 2.143,61 0.977,62 5.344,63 3.175,64 4.14,65 4.102,66 0.107,67 4.347} {0 CHEMBL102303,1 6.843,2 4.727,3 65.211,4 1,5 1,6 33.356,7 1,8 2.398,9 2.018,15 1.204,16 1.83,17 2,18 1.739,20 1.787,21 2.441,22 3,23 0.856,24 1.958,25 2.022,26 4.579,27 4.579,28 2.093,29 3.015,30 3.015,31 1.888,32 3,34 97.696,35 1.382,36 1.382,37 1,38 3.123,39 1.984,40 3.085,41 1.36,43 4.542,44 4.542,45 7.542,46 4.542,47 17.794,48 52.685,49 0.179,50 0.06,51 19.453,52 1.918,53 0.117,54 3.121,55 3.121,56 5.121,57 3.121,58 3.077,59 2.045,61 0.908,62 5.344,63 2.836,64 4.072,65 4.095,66 0.012,67 6.301} {0 CHEMBL102418,9 2.128,15 2.063,16 2.017,17 3,18 1.896,20 1.92,21 3.102,22 1,23 1.164,24 2.019,25 2.102,26 4.569,27 4.569,28 2.818,29 6.099,30 6.099,31 1.965,32 1,33 5,34 356.258,35 2.127,36 2.127,39 2.898,40 3.5,41 2.042,42 1,43 4.305,44 4.305,45 7.305,46 4.305,47 34.655,48 63.421,49 0.181,50 0.057,51 122.96,52 1.99,53 0.116,54 3.203,55 3.203,56 5.203,57 3.203,58 3.8,59 2.071,60 1,61 0.915,62 7.815,63 3.563,64 4.038,65 4.07,66 0.186,67 8.131} {0 CHEMBL102432,1 6.843,2 4.727,3 92.199,4 1,5 2,6 47.134,7 1,8 2.398,9 2.015,15 1.361,16 1.821,17 2,18 1.733,20 1.782,21 2.616,22 1,23 0.868,24 1.956,25 2,26 4.578,27 4.578,28 2.195,29 5.384,30 5.384,31 1.86,34 138.968,35 1.831,36 1.831,37 1,38 3.057,39 2.438,40 3.267,41 1.691,43 4.541,44 4.541,45 7.541,46 4.541,47 31.769,48 72.411,49 0.182,50 0.05,51 39.589,52 1.88,53 0.117,54 3.118,55 3.118,56 5.118,57 3.118,58 3.381,59 1.974,60 2,61 0.852,62 5.344,63 3.195,64 4.066,65 4.087,66 0.127,67 4.31} {0 CHEMBL102444,1 6.843,2 4.727,3 107.228,4 1,5 2,6 55.025,7 1,8 2.398,9 2.019,15 1.466,16 1.821,17 2,18 1.733,20 1.782,21 2.679,23 0.867,24 1.955,25 1.997,26 4.578,27 4.578,28 2.248,29 5.857,30 5.857,31 1.862,34 157.158,35 2.031,36 2.031,37 1,38 3.055,39 2.604,40 3.345,41 1.867,43 4.541,44 4.541,45 7.541,46 4.541,47 38.087,48 72.411,49 0.177,50 0.058,51 48.112,52 1.875,53 0.116,54 3.118,55 3.118,56 5.118,57 3.118,58 3.489,59 1.956,60 1,61 0.969,62 5.344,63 3.355,64 4.067,65 4.088,66 0.201,67 4.469} {0 CHEMBL102447,9 2.124,15 2.666,16 2.019,17 3,18 1.898,20 1.922,21 3.484,22 3,23 1.214,24 2.023,25 2.097,26 4.557,27 4.557,28 2.818,29 6.689,30 6.689,31 1.961,32 1,33 5,34 529.431,35 2.33,36 2.33,39 2.999,40 3.617,41 2.246,43 4.297,44 4.297,45 7.297,46 4.297,47 43.595,48 146.104,49 0.187,50 0.049,51 182.394,52 1.986,53 0.123,54 3.186,55 3.186,56 5.186,57 3.186,58 4.287,59 2.066,60 1,61 0.999,62 7.815,63 3.698,64 4.034,65 4.068,66 0.264,67 8.149} {0 CHEMBL102518,1 6.862,2 4.727,3 80.233,4 1,5 2,6 40.732,7 1,8 2.398,9 2.017,15 1.306,16 1.819,17 2,18 1.733,20 1.781,21 2.506,22 3,23 0.819,24 1.951,25 1.998,26 4.608,27 4.608,28 2.369,29 4.202,30 4.202,31 1.878,32 3,34 117.743,35 1.611,36 1.611,37 1,38 3.064,39 2.058,40 3.27,41 1.461,43 4.565,44 4.565,45 7.565,46 4.565,47 15.44,48 54.4,49 0.175,50 0.048,51 26.924,52 1.895,53 0.113,54 3.163,55 3.163,56 5.163,57 3.163,58 3.198,59 1.977,60 1,61 1.06,62 5.347,63 2.919,64 4.088,65 4.107,66 0.037,67 4.849} {0 CHEMBL102850,9 2.128,15 2.008,16 2.014,17 3,18 1.893,20 1.915,21 3.076,22 1,23 1.161,24 2.012,25 2.101,26 4.569,27 4.569,28 2.771,29 6.077,30 6.077,31 1.964,32 1,33 5,34 341.389,35 2.115,36 2.115,39 2.891,40 3.489,41 2.033,42 1,43 4.305,44 4.305,45 7.305,46 4.305,47 33.114,48 102.309,49 0.178,50 0.059,51 137.186,52 1.989,53 0.116,54 3.203,55 3.203,56 5.203,57 3.203,58 3.736,59 2.07,60 1,61 0.908,62 7.815,63 3.554,64 4.037,65 4.069,66 0.186,67 8.509} {0 CHEMBL102967,9 2.124,15 2.107,16 2.019,17 3,18 1.898,20 1.922,21 3.118,22 2,23 1.163,24 2.021,25 2.097,26 4.557,27 4.557,28 2.818,29 5.704,30 5.704,31 1.961,32 1,33 5,34 357.636,35 1.993,36 1.993,39 2.83,40 3.498,41 1.904,43 4.297,44 4.297,45 7.297,46 4.297,47 36.032,48 81.431,49 0.183,50 0.053,51 91.654,52 1.986,53 0.117,54 3.186,55 3.186,56 5.186,57 3.186,58 3.857,59 2.067,60 1,61 0.983,62 7.815,63 3.487,64 4.032,65 4.065,66 0.219,67 8.102} {0 CHEMBL102996,9 2.124,15 2.05,16 2.002,17 3,18 1.943,20 1.953,21 3.087,22 2,23 1.183,24 2.057,25 2.103,26 4.801,27 4.801,28 2.82,29 5.704,30 5.704,31 1.981,32 1,33 7,34 342.418,35 1.99,36 1.99,39 2.836,40 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2.082,26 4.549,27 4.549,28 2.67,29 5.983,30 5.983,31 1.913,34 276.175,35 2.133,36 2.133,39 2.811,40 3.529,41 2.035,42 1,43 4.491,44 4.491,45 7.491,46 4.491,47 35.155,48 147.651,49 0.173,50 0.038,51 69.104,52 1.947,53 0.11,54 3.213,55 3.213,56 5.213,57 3.213,58 3.675,59 2.027,60 1,61 0.914,62 7.474,63 3.485,64 4.052,65 4.083,66 0.311,67 7.77} {0 CHEMBL310807,9 2.127,10 124.028,11 1,15 1.68,16 1.968,17 3,18 1.874,20 1.885,21 2.917,23 1.072,24 1.985,25 2.113,26 4.541,27 4.541,28 2.438,29 5.756,30 5.756,31 1.991,33 4,34 236.026,35 1.962,36 1.962,39 2.697,40 3.314,41 1.855,43 4.491,44 4.491,45 7.491,46 4.491,47 22.342,48 65.907,49 0.185,50 0.042,51 66.343,52 2.016,53 0.12,54 3.079,55 3.079,56 5.079,57 3.079,58 3.642,59 2.083,60 1,61 0.811,62 7.433,63 3.373,64 4.04,65 4.071,66 0.157,67 7.18} {0 CHEMBL310880,9 2.134,10 100.256,11 1,15 1.403,16 1.97,17 3,18 1.855,19 1,20 1.881,21 2.699,23 1.077,24 1.986,25 2.114,26 4.656,27 4.656,28 2.396,29 5.774,30 5.774,31 1.969,33 3,34 191.131,35 1.965,36 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189.461,35 1.673,36 1.673,39 2.096,40 3.311,41 1.666,43 3.997,44 3.997,45 6.997,46 3.997,47 23.178,48 114.08,49 0.198,50 0.036,51 65.331,52 1.955,53 0.129,54 2.98,55 2.98,56 4.98,57 2.98,58 3.759,59 2.047,60 1,61 0.924,62 7.474,63 3.208,64 3.949,65 3.995,66 0.116,67 7.143} {0 CHEMBL341703,9 2.137,10 79.208,11 1,15 1.195,16 2.019,17 3,18 1.872,20 1.902,21 2.471,22 3,23 1.12,24 2.002,25 2.129,26 4.615,27 4.615,28 2.191,29 3.147,30 3.147,31 2.01,32 3,33 5,34 151.838,35 1.485,36 1.485,39 2.085,40 3.213,41 1.482,43 4.573,44 4.573,45 7.573,46 4.573,47 12.359,48 33.571,49 0.181,50 0.05,51 25.407,52 2.036,53 0.121,54 3.165,55 3.165,56 5.165,57 3.165,58 3.184,59 2.12,61 0.778,62 5.306,63 2.915,64 4.049,65 4.083,66 0.025,67 6.432} {0 CHEMBL342086,1 5.38,2 2.708,9 2.118,10 98.645,11 1,15 1.362,16 2.038,17 4,18 1.885,20 1.913,21 2.609,23 1.19,24 2.01,25 2.084,26 4.547,27 4.547,28 2.621,29 5.797,30 5.797,31 1.918,34 217.449,35 2.01,36 2.01,39 2.721,40 3.412,41 1.863,42 1,43 4.491,44 4.491,45 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0.121,54 3.084,55 3.084,56 5.084,57 3.084,58 4.012,59 2.033,60 4,61 0.772,62 7.477,63 3.524,64 4.022,65 4.044,66 0.214,67 7.756} {0 CHEMBL342654,9 2.133,10 100.079,11 1,15 1.49,16 1.952,17 3,18 1.855,19 1,20 1.88,21 2.714,22 2,23 1.021,24 1.992,25 2.135,26 4.978,27 4.978,28 2.362,29 5.721,30 5.721,31 2.04,32 2,33 2,34 190.371,35 1.868,36 1.868,39 2.558,40 3.235,41 1.722,43 4.887,44 4.887,45 7.887,46 4.887,47 15.652,48 94.67,49 0.179,50 0.055,51 88.158,52 2.031,53 0.115,54 3.52,55 3.52,56 5.52,57 3.52,58 3.333,59 2.011,60 2,61 0.755,62 7.715,63 3.267,64 4.754,65 4.152,66 0.062,67 6} {0 CHEMBL34293,9 2.054,15 1.893,16 1.99,17 3,18 1.872,20 1.893,21 3.071,22 4,23 1.082,24 1.987,25 2.052,26 4.364,27 4.364,28 2.651,29 5.821,30 5.821,31 1.955,32 3,33 2,34 301.342,35 2.095,36 2.095,39 2.753,40 3.303,41 1.932,43 4.008,44 4.008,45 7.008,46 4.008,47 23.806,48 114.08,49 0.192,50 0.033,51 48.809,52 1.972,53 0.124,54 2.981,55 2.981,56 4.981,57 2.981,58 3.754,59 2.054,60 1,61 0.88,62 7.475,63 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3,18 1.874,20 1.89,21 3.086,22 4,23 1.074,24 1.99,25 2.055,26 4.335,27 4.335,28 2.65,29 5.327,30 5.327,31 1.94,32 3,33 2,34 329.206,35 2.006,36 2.006,39 2.598,40 3.306,41 1.909,43 3.983,44 3.983,45 6.983,46 3.983,47 28.067,48 114.08,49 0.19,50 0.042,51 78.975,52 1.961,53 0.126,54 2.98,55 2.98,56 4.98,57 2.98,58 3.834,59 2.057,60 1,61 0.849,62 7.475,63 3.376,64 3.957,65 4.007,66 0.165,67 5.602} {0 CHEMBL34823,9 2.05,15 1.733,16 1.862,17 2,18 1.711,20 1.753,21 2.907,22 5,23 1.072,24 1.905,25 2.045,26 4.351,27 4.351,28 2.262,29 4.275,30 4.275,31 1.935,32 3,33 2,34 169.844,35 1.596,36 1.596,39 2.075,40 3.301,41 1.509,43 3.997,44 3.997,45 6.997,46 3.997,47 22.883,48 114.08,49 0.196,50 0.038,51 47.476,52 1.954,53 0.127,54 2.98,55 2.98,56 4.98,57 2.98,58 3.558,59 2.043,60 1,61 0.94,62 7.474,63 3.186,64 3.949,65 3.994,66 0.103,67 7.013} {0 CHEMBL349149,9 2.137,10 99.785,11 1,15 1.253,16 1.985,17 3,18 1.874,20 1.892,21 2.584,22 2,23 1.122,24 1.995,25 2.128,26 4.615,27 4.615,28 2.216,29 5.112,30 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0.025,67 4.523} {0 CHEMBL35569,9 2.121,10 118.929,11 1,15 1.479,16 1.958,17 3,18 1.869,19 1,20 1.882,21 2.83,22 1,23 1.062,24 1.991,25 2.094,26 4.541,27 4.541,28 2.311,29 5.755,30 5.755,31 1.935,32 1,33 1,34 227.358,35 1.962,36 1.962,39 2.691,40 3.334,41 1.8,43 4.491,44 4.491,45 7.491,46 4.491,47 33.039,48 80.138,49 0.178,50 0.047,51 47.611,52 1.968,53 0.118,54 3.123,55 3.123,56 5.123,57 3.123,58 3.538,59 2.028,60 1,61 1.021,62 5.325,63 3.368,64 4.031,65 4.055,66 0.206,67 6.456} {0 CHEMBL356490,9 2.126,10 133.285,11 1,15 1.551,16 1.95,17 3,18 1.858,19 1,20 1.873,21 2.839,23 1.072,24 1.994,25 2.103,26 4.543,27 4.543,28 2.512,29 5.803,30 5.803,31 1.948,33 2,34 252.893,35 2.031,36 2.031,39 2.679,40 3.355,41 1.867,42 1,43 4.491,44 4.491,45 7.491,46 4.491,47 39.735,48 62.128,49 0.178,50 0.048,51 56.928,52 1.981,53 0.116,54 3.114,55 3.114,56 5.114,57 3.114,58 3.543,59 2.048,60 1,61 0.938,62 5.324,63 3.356,64 4.036,65 4.064,66 0.206,67 7.31} {0 CHEMBL356722,1 6.293,2 4.443,6 75.759,7 1,8 2.398,9 2.134,10 137.073,11 1,15 1.471,16 1.964,17 3,18 1.878,19 1,20 1.898,21 2.799,23 1.111,24 2.012,25 2.113,26 4.654,27 4.654,28 2.448,29 5.898,30 5.898,31 1.968,33 3,34 259.476,35 2.036,36 2.036,39 2.86,40 3.366,41 1.901,43 4.616,44 4.616,45 7.616,46 4.616,47 39.467,48 80.138,49 0.175,50 0.05,51 48.275,52 1.999,53 0.114,54 3.213,55 3.213,56 5.213,57 3.213,58 3.57,59 2.062,60 2,61 0.901,62 5.322,63 3.452,64 4.06,65 4.09,66 0.232,67 6.222} {0 CHEMBL357629,9 2.134,10 130.412,11 1,15 1.565,16 2.048,17 4,18 1.949,19 1,20 1.974,21 2.876,22 1,23 1.18,24 2.059,25 2.114,26 4.654,27 4.654,28 2.555,29 5.795,30 5.795,31 1.98,33 3,34 341.163,35 1.983,36 1.983,39 2.712,40 3.312,41 1.823,43 4.616,44 4.616,45 7.616,46 4.616,47 27.377,48 80.138,49 0.178,50 0.046,51 39.057,52 2.006,53 0.118,54 3.212,55 3.212,56 5.212,57 3.212,58 3.632,59 2.088,60 2,61 0.857,62 5.321,63 3.388,64 4.053,65 4.081,66 0.206,67 7.167} {0 CHEMBL357973,9 2.153,10 190.541,11 2,15 1.805,16 1.985,17 4,18 1.876,19 1,20 1.895,21 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CHEMBL54538,9 2.149,10 204.164,11 2,15 1.446,16 2.022,17 4,18 1.928,19 1,20 1.963,21 2.713,23 1.117,24 2.084,25 2.15,26 4.549,27 4.549,28 2.41,29 5.751,30 5.751,31 2.055,33 2,34 239.549,35 1.942,36 1.942,39 2.687,40 3.384,41 1.841,42 1,43 4.492,44 4.492,45 7.492,46 4.492,47 23.229,48 50.357,49 0.175,50 0.048,51 35.985,52 2.075,53 0.115,54 3.123,55 3.123,56 5.123,57 3.123,58 3.439,59 2.157,60 1,61 0.781,62 5.323,63 3.358,64 4.066,65 4.106,66 0.103,67 7.745} {0 CHEMBL54618,9 2.122,10 88.596,11 1,15 1.506,16 1.961,17 3,18 1.849,19 1,20 1.875,21 2.707,23 1.043,24 1.976,25 2.097,26 4.541,27 4.541,28 2.264,29 5.263,30 5.263,31 1.936,33 2,34 171.008,35 1.902,36 1.902,39 2.528,40 3.228,41 1.658,43 4.491,44 4.491,45 7.491,46 4.491,47 25.255,48 68.367,49 0.185,50 0.042,51 34.832,52 1.972,53 0.122,54 3.079,55 3.079,56 5.079,57 3.079,58 3.36,59 2.036,60 2,61 0.637,62 5.323,63 3.269,64 4.039,65 4.053,66 0.07,67 6.886} {0 CHEMBL54732,9 2.123,10 100.605,11 1,15 1.391,16 1.932,17 3,18 1.855,19 1,20 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CHEMBL79182,9 2.129,10 101.378,11 1,15 1.44,16 2.011,17 3,18 1.872,19 1,20 1.895,21 2.736,23 1.069,24 1.993,25 2.105,26 4.654,27 4.654,28 2.42,29 4.242,30 4.242,31 1.963,33 3,34 195.362,35 1.802,36 1.802,39 2.531,40 3.251,41 1.761,43 4.616,44 4.616,45 7.616,46 4.616,47 16.546,48 94.464,49 0.182,50 0.056,51 53.683,52 1.992,53 0.121,54 3.212,55 3.212,56 5.212,57 3.212,58 3.418,59 2.053,60 1,61 0.748,62 7.433,63 3.265,64 4.046,65 4.068,66 0.07,67 7.252} {0 CHEMBL79216,9 2.127,10 119.866,11 1,15 1.538,16 1.967,17 3,18 1.874,20 1.884,21 2.844,23 1.072,24 1.985,25 2.113,26 4.541,27 4.541,28 2.332,29 5.789,30 5.789,31 1.991,33 4,34 231.113,35 2.008,36 2.008,39 2.707,40 3.31,41 1.877,43 4.491,44 4.491,45 7.491,46 4.491,47 24.302,48 65.907,49 0.184,50 0.045,51 79.94,52 2.016,53 0.118,54 3.08,55 3.08,56 5.08,57 3.08,58 3.567,59 2.083,60 1,61 0.71,62 7.433,63 3.397,64 4.04,65 4.071,66 0.178,67 6.658} {0 CHEMBL79347,9 2.134,10 100.256,11 1,15 1.403,16 1.961,17 3,18 1.857,19 1,20 1.883,21 2.699,23 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4.073,66 0.062,67 7} {0 CHEMBL80935,9 2.118,10 96.927,11 1,15 1.463,16 2.007,17 3,18 1.871,19 1,20 1.895,21 2.738,23 1.067,24 1.993,25 2.092,26 4.541,27 4.541,28 2.31,29 4.181,30 4.181,31 1.94,33 2,34 187.699,35 1.785,36 1.785,39 2.524,40 3.224,41 1.752,43 4.491,44 4.491,45 7.491,46 4.491,47 14.402,48 94.464,49 0.187,50 0.042,51 55.058,52 1.971,53 0.122,54 3.079,55 3.079,56 5.079,57 3.079,58 3.433,59 2.032,60 1,61 0.671,62 7.433,63 3.256,64 4.027,65 4.052,66 0.07,67 5.721} {0 CHEMBL81119,9 2.133,10 92.001,11 1,15 1.455,16 1.966,17 3,18 1.85,19 1,20 1.875,21 2.681,23 1.058,24 1.975,25 2.111,26 4.654,27 4.654,28 2.407,29 3.961,30 3.961,31 1.967,33 3,34 177.228,35 1.561,36 1.561,39 2.094,40 3.233,41 1.486,43 4.616,44 4.616,45 7.616,46 4.616,47 23.144,48 80.138,49 0.181,50 0.056,51 31.077,52 1.998,53 0.12,54 3.212,55 3.212,56 5.212,57 3.212,58 3.315,59 2.062,60 2,61 0.754,62 5.321,63 2.923,64 4.059,65 4.072,66 0.091,67 8.149} {0 CHEMBL81294,9 2.124,15 1.893,16 2.019,17 3,18 1.872,20 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