@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3041

@attribute molecule_id {CHEMBL105827,CHEMBL106189,CHEMBL106876,CHEMBL107157,CHEMBL107164,CHEMBL108406,CHEMBL108794,CHEMBL109100,CHEMBL110238,CHEMBL110282,CHEMBL110666,CHEMBL110773,CHEMBL14680,CHEMBL163704,CHEMBL166355,CHEMBL2021332,CHEMBL2021333,CHEMBL2021335,CHEMBL2304424,CHEMBL281786,CHEMBL285250,CHEMBL287726,CHEMBL288178,CHEMBL289426,CHEMBL290616,CHEMBL290701,CHEMBL290855,CHEMBL294226,CHEMBL294616,CHEMBL297605,CHEMBL299460,CHEMBL301421,CHEMBL308292,CHEMBL317035,CHEMBL320060,CHEMBL323430,CHEMBL327111,CHEMBL350384,CHEMBL36707,CHEMBL409026,CHEMBL41098,CHEMBL413258,CHEMBL41366,CHEMBL418460,CHEMBL431947,CHEMBL442547,CHEMBL554230,CHEMBL57879,CHEMBL58059,CHEMBL59840,CHEMBL60270,CHEMBL606710,CHEMBL610531,CHEMBL61644,CHEMBL70,CHEMBL72153,CHEMBL72929,CHEMBL73352,CHEMBL75272,CHEMBL75324,CHEMBL75776,CHEMBL80}
@attribute Eta_sh_y numeric
@attribute MATS2i numeric
@attribute CATS2D_06_DA numeric
@attribute ATSC3s numeric
@attribute MAXDN numeric
@attribute SpMax3_Bh.s. numeric
@attribute GATS1v numeric
@attribute CATS2D_03_DA numeric
@attribute ATSC7s numeric
@attribute P_VSA_s_6 numeric
@attribute SpMax4_Bh.s. numeric
@attribute P_VSA_LogP_4 numeric
@attribute DELS numeric
@attribute ATSC8s numeric
@attribute CATS2D_06_DL numeric
@attribute D.Dtr12 numeric
@attribute Eig01_AEA.bo. numeric
@attribute Eig01_AEA.ed. numeric
@attribute Eig01_AEA.ri. numeric
@attribute Eig01_EA numeric
@attribute Eig01_EA.ed. numeric
@attribute Eig01_EA.ri. numeric
@attribute Eig03_AEA.ed. numeric
@attribute Eig03_EA.ed. numeric
@attribute MAXDP numeric
@attribute SM03_EA.ed. numeric
@attribute SM04_EA.ed. numeric
@attribute SM05_EA.ed. numeric
@attribute SM06_EA.ed. numeric
@attribute SM07_AEA.ed. numeric
@attribute SM07_EA numeric
@attribute SM07_EA.ed. numeric
@attribute SM08_AEA.ed. numeric
@attribute SM08_EA numeric
@attribute SM08_EA.ed. numeric
@attribute SM09_AEA.bo. numeric
@attribute SM09_AEA.ed. numeric
@attribute SM09_EA numeric
@attribute SM09_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SM10_AEA.ed. numeric
@attribute SM10_EA numeric
@attribute SM10_EA.ed. numeric
@attribute SM10_EA.ri. numeric
@attribute SM11_AEA.ed. numeric
@attribute SM11_EA numeric
@attribute SM11_EA.ed. numeric
@attribute SM11_EA.ri. numeric
@attribute SM12_AEA.dm. numeric
@attribute SM12_AEA.ed. numeric
@attribute SM12_EA numeric
@attribute SM12_EA.ed. numeric
@attribute SM12_EA.ri. numeric
@attribute SM13_AEA.ed. numeric
@attribute SM13_EA numeric
@attribute SM13_EA.ed. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_AEA.ed. numeric
@attribute SM14_EA numeric
@attribute SM14_EA.ed. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_AEA.ed. numeric
@attribute SM15_EA numeric
@attribute SM15_EA.ed. numeric
@attribute SM15_EA.ri. numeric
@attribute SpDiam_AEA.bo. numeric
@attribute SpDiam_AEA.ri. numeric
@attribute SpDiam_EA numeric
@attribute SpDiam_EA.ed. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMax_AEA.bo. numeric
@attribute SpMax_AEA.ed. numeric
@attribute SpMax_AEA.ri. numeric
@attribute SpMax_EA numeric
@attribute SpMax_EA.ed. numeric
@attribute SpMax_EA.ri. numeric
@attribute SRW09 numeric
@attribute ATSC6s numeric
@attribute SssssC numeric
@attribute Eig14_AEA.ed. numeric
@attribute CATS2D_07_LL numeric
@attribute Vindex numeric
@attribute Xindex numeric
@attribute GATS3p numeric
@attribute MATS2p numeric
@attribute TIE numeric
@attribute D.Dtr05 numeric
@attribute Eig07_EA.ed. numeric
@attribute SM02_AEA.ri. numeric
@attribute SpDiam_AEA.ed. numeric
@attribute SsCH3 numeric
@attribute GATS2i numeric
@attribute Eig01_EA.bo. numeric
@attribute Eig03_AEA.ri. numeric
@attribute Eig03_EA numeric
@attribute Eig04_AEA.dm. numeric
@attribute Eig04_AEA.ed. numeric
@attribute Eig05_AEA.dm. numeric
@attribute Eig05_AEA.ed. numeric
@attribute GGI2 numeric
@attribute GGI4 numeric
@attribute MWC07 numeric
@attribute MWC08 numeric
@attribute MWC09 numeric
@attribute MWC10 numeric
@attribute SM06_AEA.ed. numeric
@attribute SM09_EA.ri. numeric
@attribute SM11_AEA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpDiam_EA.bo. numeric
@attribute SpMax3_Bh.m. numeric
@attribute SpMax_EA.bo. numeric
@attribute SRW07 numeric
@attribute SRW10 numeric
@attribute TWC numeric
@attribute MATS2v numeric
@attribute AAC numeric
@attribute AECC numeric
@attribute ALOGP numeric
@attribute ALOGP2 numeric
@attribute AMR numeric
@attribute AMW numeric
@attribute pXC50 numeric

@data
{1 0.319,2 -0.039,3 1,4 102.293,5 2.431,6 7.425,7 0.95,8 2,9 207.908,10 154.72,11 6.999,12 102.811,13 61.591,14 133.449,15 7,16 129.223,17 5.274,18 9.286,19 5.209,20 4.227,21 20.415,22 4.15,23 6.896,24 10.923,25 6.754,26 9.275,27 12.564,28 15.216,29 18.26,30 16.119,31 10.406,32 21.178,33 18.231,34 11.806,35 24.189,36 4.227,37 20.371,38 13.152,39 27.176,40 20.415,41 22.533,42 14.556,43 30.186,44 14.358,45 24.71,46 15.954,47 33.192,48 15.74,49 10.923,50 26.898,51 17.373,52 36.205,53 17.141,54 29.096,55 18.793,56 39.218,57 18.545,58 31.3,59 20.221,60 42.232,61 19.957,62 33.509,63 21.652,64 45.247,65 21.37,66 6.274,67 6.293,68 6.227,69 30.926,70 6.15,71 5.274,72 9.286,73 5.209,74 4.227,75 20.415,76 4.15,77 7.999,78 194.385,79 -2.636,80 3.892,81 20,82 0.153,83 0.234,84 1.002,85 -0.008,86 100.276,87 49.911,88 7.273,89 7.273,90 8.7,91 1.869,92 1.174,93 4.519,94 3.924,95 2.94,96 3.548,97 6.372,98 3.292,99 5.93,100 8.056,101 4.695,102 10.337,103 11.342,104 12.348,105 13.361,106 14.046,107 12.97,108 2.94,109 4.519,110 7.519,111 3.783,112 4.519,113 5.938,114 11.222,115 13.814,116 0.034,117 1.532,118 12.256,119 3.585,120 12.852,121 143.675,122 7.384,123 7.62}
{0 CHEMBL106189,1 0.319,2 -0.036,3 1,4 93.35,5 2.53,6 7.426,7 0.89,8 2,9 194.054,10 154.72,11 6.999,12 102.811,13 60.351,14 114.876,15 7,16 129.223,17 5.281,18 9.286,19 5.209,20 4.227,21 20.415,22 4.15,23 6.896,24 10.923,25 6.633,26 9.275,27 12.564,28 15.216,29 18.26,30 16.119,31 10.406,32 21.178,33 18.231,34 11.806,35 24.189,36 4.227,37 20.371,38 13.152,39 27.176,40 20.415,41 22.533,42 14.556,43 30.186,44 14.358,45 24.71,46 15.954,47 33.192,48 15.74,49 10.923,50 26.898,51 17.373,52 36.205,53 17.141,54 29.096,55 18.793,56 39.218,57 18.545,58 31.3,59 20.221,60 42.232,61 19.957,62 33.509,63 21.652,64 45.247,65 21.37,66 6.281,67 6.293,68 6.227,69 30.926,70 6.15,71 5.281,72 9.286,73 5.209,74 4.227,75 20.415,76 4.15,77 7.999,78 190.327,79 -3.099,80 3.892,81 20,82 0.153,83 0.234,84 0.99,85 -0.011,86 96.077,87 49.911,88 7.273,89 7.273,90 8.7,91 1.8,92 1.143,93 4.532,94 3.924,95 2.94,96 3.444,97 6.372,98 3.284,99 5.93,100 8.056,101 4.695,102 10.337,103 11.342,104 12.348,105 13.361,106 14.046,107 12.97,108 2.94,109 4.532,110 7.532,111 3.783,112 4.532,113 5.938,114 11.222,115 13.814,116 0.026,117 1.553,118 12.256,119 3.674,120 13.495,121 145.858,122 7.759,123 8.726}
{0 CHEMBL106876,1 0.347,2 0.09,3 1,4 85.246,5 2.456,6 7.425,7 0.936,8 1,9 148.91,10 123.037,11 6.999,12 60.128,13 53.622,14 98.654,15 3,16 117.752,17 5.142,18 8.974,19 5.073,20 4.089,21 19.189,22 4.024,23 6.53,24 9.858,25 6.409,26 9.015,27 12.291,28 14.87,29 17.869,30 15.836,31 10.131,32 20.725,33 17.915,34 11.516,35 23.681,36 4.089,37 20.023,38 12.826,39 26.608,40 19.189,41 22.152,42 14.206,43 29.56,44 14.031,45 24.298,46 15.573,47 32.506,48 15.385,49 9.858,50 26.456,51 16.962,52 35.458,53 16.76,54 28.622,55 18.351,56 38.41,57 18.135,58 30.795,59 19.748,60 41.363,61 19.518,62 32.973,63 21.147,64 44.316,65 20.903,66 6.142,67 6.153,68 6.089,69 29.23,70 6.024,71 5.142,72 8.974,73 5.073,74 4.089,75 19.189,76 4.024,77 7.322,78 145.075,79 -1.339,80 3.745,81 10,82 0.164,83 0.253,84 1.064,85 0.116,86 86.414,87 44.059,88 6.856,89 6.856,90 8.515,91 3.677,92 1.023,93 4.441,94 3.765,95 2.786,96 3.463,97 5.973,98 3.273,99 5.929,100 6.889,101 4.121,102 10.184,103 11.178,104 12.174,105 13.175,106 13.796,107 12.665,108 2.786,109 4.441,110 7.441,111 3.694,112 4.441,113 4.949,114 11.069,115 13.635,116 0.119,117 1.58,118 12.444,119 2.787,120 7.77,121 133.033,122 7.771,123 9.357}
{0 CHEMBL107157,1 0.346,2 -0.005,3 1,4 81.502,5 2.453,6 7.426,7 0.913,8 1,9 152.174,10 123.037,11 6.999,12 60.128,13 54.963,14 110.864,15 5,16 130.529,17 5.151,18 8.974,19 5.074,20 4.089,21 19.192,22 4.025,23 6.537,24 9.914,25 6.61,26 9.056,27 12.319,28 14.882,29 17.877,30 15.864,31 10.172,32 20.729,33 17.935,34 11.55,35 23.685,36 4.089,37 20.037,38 12.85,39 26.611,40 19.192,41 22.163,42 14.224,43 29.562,44 14.049,45 24.305,46 15.586,47 32.508,48 15.397,49 9.914,50 26.461,51 16.972,52 35.461,53 16.769,54 28.626,55 18.359,56 38.412,57 18.142,58 30.798,59 19.755,60 41.366,61 19.524,62 32.976,63 21.153,64 44.319,65 20.907,66 6.151,67 6.158,68 6.089,69 29.24,70 6.025,71 5.151,72 8.974,73 5.074,74 4.089,75 19.192,76 4.025,77 7.91,78 145.376,79 -1.585,80 3.807,81 18,82 0.15,83 0.23,84 1.012,85 0.023,86 87.431,87 49.489,88 7.204,89 7.204,90 8.515,91 1.6,92 1.102,93 4.453,94 3.788,95 2.813,96 3.439,97 6.03,98 3.302,99 5.929,100 6.944,101 4.161,102 10.26,103 11.252,104 12.246,105 13.246,106 13.833,107 12.689,108 2.813,109 4.453,110 7.453,111 3.783,112 4.453,113 5.9,114 11.131,115 13.707,116 0.027,117 1.553,118 12.615,119 3.72,120 13.835,121 145.99,122 7.759,123 8.839}
{0 CHEMBL107164,1 0.317,2 0.058,3 1,4 97.572,5 2.466,6 7.425,7 0.91,8 2,9 195.246,10 154.72,11 6.999,12 102.811,13 58.858,14 102.507,15 5,16 116.446,17 5.273,18 9.285,19 5.208,20 4.226,21 20.413,22 4.15,23 6.895,24 10.919,25 6.454,26 9.243,27 12.543,28 15.207,29 18.255,30 16.098,31 10.375,32 21.175,33 18.216,34 11.78,35 24.187,36 4.226,37 20.361,38 13.134,39 27.174,40 20.413,41 22.526,42 14.542,43 30.185,44 14.345,45 24.705,46 15.945,47 33.191,48 15.731,49 10.919,50 26.895,51 17.365,52 36.204,53 17.135,54 29.093,55 18.788,56 39.216,57 18.541,58 31.298,59 20.217,60 42.231,61 19.953,62 33.508,63 21.648,64 45.245,65 21.368,66 6.273,67 6.288,68 6.226,69 30.92,70 6.15,71 5.273,72 9.285,73 5.208,74 4.226,75 20.413,76 4.15,77 7.476,78 193.29,79 -2.771,80 3.798,81 11,82 0.168,83 0.258,84 1.038,85 0.08,86 95.338,87 44.481,88 6.858,89 6.858,90 8.7,91 3.868,92 1.067,93 4.519,94 3.924,95 2.94,96 3.459,97 6.345,98 3.259,99 5.929,100 8,101 4.655,102 10.266,103 11.274,104 12.282,105 13.297,106 14.016,107 12.952,108 2.94,109 4.519,110 7.519,111 3.688,112 4.519,113 5.043,114 11.165,115 13.749,116 0.117,117 1.58,118 12.056,119 2.742,120 7.516,121 132.902,122 7.771,123 9.481}
{0 CHEMBL108406,1 0.319,2 -0.037,3 1,4 99.518,5 2.456,6 7.425,7 0.92,8 2,9 200.275,10 154.72,11 6.999,12 102.811,13 61.037,14 117.724,15 7,16 129.223,17 5.274,18 9.286,19 5.209,20 4.227,21 20.415,22 4.15,23 6.896,24 10.923,25 6.667,26 9.275,27 12.564,28 15.216,29 18.26,30 16.119,31 10.406,32 21.178,33 18.231,34 11.806,35 24.189,36 4.227,37 20.371,38 13.152,39 27.176,40 20.415,41 22.533,42 14.556,43 30.186,44 14.358,45 24.71,46 15.954,47 33.192,48 15.74,49 10.923,50 26.898,51 17.373,52 36.205,53 17.141,54 29.096,55 18.793,56 39.218,57 18.545,58 31.3,59 20.221,60 42.232,61 19.957,62 33.509,63 21.652,64 45.247,65 21.37,66 6.274,67 6.293,68 6.227,69 30.926,70 6.15,71 5.274,72 9.286,73 5.209,74 4.227,75 20.415,76 4.15,77 7.999,78 197.742,79 -2.745,80 3.892,81 20,82 0.153,83 0.234,84 0.998,85 -0.009,86 98.135,87 49.911,88 7.273,89 7.273,90 8.7,91 1.851,92 1.158,93 4.519,94 3.924,95 2.94,96 3.459,97 6.372,98 3.272,99 5.93,100 8.056,101 4.695,102 10.337,103 11.342,104 12.348,105 13.361,106 14.046,107 12.97,108 2.94,109 4.519,110 7.519,111 3.783,112 4.519,113 5.938,114 11.222,115 13.814,116 0.03,117 1.543,118 12.256,119 3.562,120 12.686,121 144.843,122 7.566,123 9.284}
{0 CHEMBL108794,1 0.347,2 0.098,3 1,4 77.16,5 2.463,6 7.426,7 0.903,8 1,9 143.41,10 123.037,11 6.999,12 60.128,13 52.82,14 98.421,15 3,16 117.752,17 5.15,18 8.974,19 5.073,20 4.089,21 19.189,22 4.024,23 6.53,24 9.858,25 6.375,26 9.015,27 12.291,28 14.87,29 17.869,30 15.836,31 10.131,32 20.725,33 17.915,34 11.516,35 23.681,36 4.089,37 20.023,38 12.826,39 26.608,40 19.189,41 22.152,42 14.206,43 29.56,44 14.031,45 24.298,46 15.573,47 32.506,48 15.385,49 9.858,50 26.456,51 16.962,52 35.458,53 16.76,54 28.622,55 18.351,56 38.41,57 18.135,58 30.795,59 19.748,60 41.363,61 19.518,62 32.973,63 21.147,64 44.316,65 20.903,66 6.15,67 6.153,68 6.089,69 29.23,70 6.024,71 5.15,72 8.974,73 5.073,74 4.089,75 19.189,76 4.024,77 7.322,78 135.615,79 -1.607,80 3.745,81 10,82 0.164,83 0.253,84 1.058,85 0.122,86 84.26,87 44.059,88 6.856,89 6.856,90 8.515,91 3.627,92 1.001,93 4.452,94 3.765,95 2.786,96 3.439,97 5.973,98 3.295,99 5.929,100 6.889,101 4.121,102 10.184,103 11.178,104 12.174,105 13.175,106 13.796,107 12.665,108 2.786,109 4.452,110 7.452,111 3.7,112 4.452,113 4.949,114 11.069,115 13.635,116 0.12,117 1.591,118 12.444,119 2.899,120 8.406,121 134.048,122 7.993,123 8.996}
{0 CHEMBL109100,1 0.346,2 -0.009,3 1,4 86.298,5 2.445,6 7.425,7 0.943,8 1,9 155.354,10 123.037,11 6.999,12 60.128,13 55.698,14 111.604,15 5,16 130.529,17 5.142,18 8.974,19 5.074,20 4.089,21 19.192,22 4.025,23 6.537,24 9.914,25 6.644,26 9.056,27 12.319,28 14.882,29 17.877,30 15.864,31 10.172,32 20.729,33 17.935,34 11.55,35 23.685,36 4.089,37 20.037,38 12.85,39 26.611,40 19.192,41 22.163,42 14.224,43 29.562,44 14.049,45 24.305,46 15.586,47 32.508,48 15.397,49 9.914,50 26.461,51 16.972,52 35.461,53 16.769,54 28.626,55 18.359,56 38.412,57 18.142,58 30.798,59 19.755,60 41.366,61 19.524,62 32.976,63 21.153,64 44.319,65 20.907,66 6.142,67 6.158,68 6.089,69 29.24,70 6.025,71 5.142,72 8.974,73 5.074,74 4.089,75 19.192,76 4.025,77 7.91,78 149.761,79 -1.318,80 3.807,81 18,82 0.15,83 0.23,84 1.02,85 0.022,86 89.429,87 49.489,88 7.204,89 7.204,90 8.515,91 1.616,92 1.118,93 4.442,94 3.788,95 2.813,96 3.463,97 6.03,98 3.284,99 5.929,100 6.944,101 4.161,102 10.26,103 11.252,104 12.246,105 13.246,106 13.833,107 12.689,108 2.813,109 4.442,110 7.442,111 3.783,112 4.442,113 5.9,114 11.131,115 13.707,116 0.03,117 1.543,118 12.615,119 3.608,120 13.015,121 144.975,122 7.566,123 8.424}
{0 CHEMBL110238,1 0.358,2 0.044,3 1,4 87.862,5 2.475,6 7.426,7 0.855,8 2,9 165.953,10 154.72,11 6.999,12 102.811,13 56.482,14 94.081,15 5,16 113.515,17 5.15,18 8.974,19 5.073,20 4.088,21 19.188,22 4.024,23 6.507,24 9.733,25 6.294,26 9.006,27 12.284,28 14.865,29 17.866,30 15.83,31 10.126,32 20.723,33 17.91,34 11.51,35 23.68,36 4.088,37 20.019,38 12.822,39 26.607,40 19.188,41 22.149,42 14.202,43 29.559,44 14.029,45 24.295,46 15.57,47 32.505,48 15.383,49 9.733,50 26.453,51 16.959,52 35.458,53 16.759,54 28.62,55 18.349,56 38.409,57 18.134,58 30.794,59 19.746,60 41.363,61 19.517,62 32.972,63 21.145,64 44.316,65 20.902,66 6.15,67 6.149,68 6.088,69 29.229,70 6.024,71 5.15,72 8.974,73 5.073,74 4.088,75 19.188,76 4.024,77 7.322,78 164.335,79 -1.74,80 3.738,81 10,82 0.165,83 0.254,84 1.067,85 0.051,86 86.406,87 42.856,88 6.85,89 6.85,90 8.388,91 2.013,92 1.061,93 4.449,94 3.764,95 2.786,96 3.436,97 5.963,98 3.275,99 5.929,100 6.889,101 4.081,102 10.168,103 11.162,104 12.157,105 13.158,106 13.788,107 12.663,108 2.786,109 4.449,110 7.449,111 3.693,112 4.449,113 4.949,114 11.057,115 13.618,116 0.061,117 1.608,118 12.029,119 2.648,120 7.013,121 129.279,122 8.164,123 8.839}
{0 CHEMBL110282,1 0.356,2 -0.058,3 1,4 99.738,5 2.456,6 7.425,7 0.902,8 2,9 183.647,10 154.72,11 6.999,12 102.811,13 59.42,14 114.964,15 7,16 126.292,17 5.142,18 8.974,19 5.074,20 4.089,21 19.192,22 4.025,23 6.515,24 9.794,25 6.563,26 9.047,27 12.311,28 14.878,29 17.874,30 15.858,31 10.166,32 20.728,33 17.93,34 11.544,35 23.683,36 4.089,37 20.033,38 12.846,39 26.61,40 19.192,41 22.159,42 14.221,43 29.562,44 14.047,45 24.303,46 15.583,47 32.508,48 15.396,49 9.794,50 26.459,51 16.97,52 35.46,53 16.768,54 28.624,55 18.357,56 38.412,57 18.142,58 30.797,59 19.753,60 41.365,61 19.523,62 32.975,63 21.151,64 44.319,65 20.907,66 6.142,67 6.155,68 6.089,69 29.239,70 6.025,71 5.142,72 8.974,73 5.074,74 4.089,75 19.192,76 4.025,77 7.91,78 184.228,79 -1.451,80 3.804,81 18,82 0.15,83 0.23,84 1.025,85 -0.038,86 91.608,87 48.286,88 7.182,89 7.182,90 8.388,92 1.174,93 4.438,94 3.781,95 2.804,96 3.459,97 6.03,98 3.265,99 5.929,100 6.944,101 4.121,102 10.245,103 11.237,104 12.231,105 13.23,106 13.825,107 12.687,108 2.804,109 4.438,110 7.438,111 3.782,112 4.438,113 5.9,114 11.12,115 13.691,116 -0.018,117 1.558,118 12.237,119 3.357,120 11.267,121 140.206,122 7.696,123 9.06}
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{0 CHEMBL70,1 0.444,2 0.15,3 1,4 48.834,5 1.928,6 4.799,7 0.913,8 2,9 52.517,10 96.367,11 4.341,12 42.683,13 24.162,14 18.027,15 5,16 51.798,17 4.953,18 8.362,19 4.842,20 3.856,21 16.905,22 3.803,23 6.387,24 9.48,25 4.441,26 8.512,27 11.762,28 14.193,29 17.103,30 15.304,31 9.643,32 19.82,33 17.326,34 10.998,35 22.662,36 3.856,37 19.371,38 12.261,39 25.46,40 16.905,41 21.435,42 13.595,43 28.289,44 13.434,45 23.512,46 14.909,47 31.108,48 14.739,49 9.48,50 25.601,51 16.246,52 33.935,53 16.066,54 27.697,55 17.579,56 36.76,57 17.388,58 29.8,59 18.92,60 39.588,61 18.718,62 31.908,63 20.262,64 42.415,65 20.048,66 5.953,67 5.907,68 5.856,69 25.684,70 5.803,71 4.953,72 8.362,73 4.842,74 3.856,75 16.905,76 3.803,77 7.31,78 73.841,79 -0.16,80 2.702,82 0.281,83 0.395,84 1.061,85 0.112,86 34.89,87 18.099,88 4.222,89 4.222,90 7.653,91 2.188,92 0.992,93 4.372,94 3.708,95 2.748,96 2.749,97 5.883,98 2.473,99 5.554,100 4.222,101 2.441,102 9.802,103 10.798,104 11.791,105 12.788,106 13.312,107 12.108,108 2.748,109 4.372,110 7.372,111 3.477,112 4.372,113 4.949,114 10.691,115 13.249,116 0.115,117 1.448,118 6,119 1.387,120 1.923,121 79.835,122 7.134,123 9.174}
{0 CHEMBL72153,1 0.301,2 0.215,4 39.02,5 1.796,6 4.702,7 0.977,9 62.993,10 94.977,11 4.465,12 24.946,13 27.179,14 55.279,16 84.811,17 5.21,18 9.019,19 5.147,20 4.16,21 19.447,22 4.108,23 7.266,24 12.324,25 3.41,26 9.236,27 12.514,28 15.115,29 18.105,30 16.045,31 10.344,32 20.948,33 18.139,34 11.737,35 23.895,36 4.16,37 20.253,38 13.075,39 26.813,40 19.447,41 22.383,42 14.462,43 29.761,44 14.295,45 24.526,46 15.842,47 32.705,48 15.667,49 12.324,50 26.677,51 17.239,52 35.66,53 17.055,54 28.837,55 18.638,56 38.615,57 18.445,58 31.002,59 20.044,60 41.575,61 19.842,62 33.173,63 21.453,64 44.536,65 21.242,66 6.21,67 6.23,68 6.16,69 29.642,70 6.108,71 5.21,72 9.019,73 5.147,74 4.16,75 19.447,76 4.108,77 7.345,78 70.15,79 -0.647,80 3.592,81 1,82 0.228,83 0.327,84 0.901,85 0.198,86 53.399,87 28.883,88 6.523,89 6.523,90 8.788,91 7.967,92 0.845,93 4.47,94 4.074,95 3.107,96 3.315,97 6.491,98 2.912,99 5.994,100 6.889,101 4.316,102 10.292,103 11.324,104 12.357,105 13.391,106 13.978,107 12.916,108 3.107,109 4.47,110 7.47,111 3.734,112 4.47,113 4.949,114 11.202,115 13.831,116 0.231,117 1.523,118 8.2,119 3.068,120 9.415,121 120.3,122 7.321,123 5.936}
{0 CHEMBL72929,1 0.367,2 0.095,3 1,4 64.942,5 1.972,6 4.883,7 0.956,8 1,9 107.795,10 116.595,11 4.691,12 86.019,13 42.747,14 88.224,15 4,16 100.442,17 5.21,18 9.02,19 5.147,20 4.161,21 19.45,22 4.108,23 7.27,24 12.344,25 5.358,26 9.295,27 12.56,28 15.133,29 18.118,30 16.095,31 10.415,32 20.955,33 18.176,34 11.796,35 23.9,36 4.161,37 20.28,38 13.117,39 26.816,40 19.45,41 22.403,42 14.496,43 29.764,44 14.324,45 24.54,46 15.867,47 32.708,48 15.687,49 12.344,50 26.688,51 17.259,52 35.663,53 17.07,54 28.844,55 18.654,56 38.618,57 18.456,58 31.008,59 20.057,60 41.578,61 19.851,62 33.177,63 21.463,64 44.539,65 21.248,66 6.21,67 6.236,68 6.161,69 29.651,70 6.108,71 5.21,72 9.02,73 5.147,74 4.161,75 19.45,76 4.108,77 8.201,78 106.524,79 -1.098,80 4,81 15,82 0.18,83 0.262,84 1.067,85 0.092,86 66.237,87 91.284,88 7.353,89 7.353,90 8.381,91 1.757,92 1.018,93 4.467,94 4.077,95 3.109,96 3.371,97 6.482,98 2.954,99 6.206,100 7.389,101 4.316,102 10.419,103 11.444,104 12.47,105 13.499,106 14.046,107 12.954,108 3.109,109 4.467,110 7.467,111 3.781,112 4.467,113 6.168,114 11.303,115 13.942,116 0.1,117 1.41,118 8.676,119 3.03,120 9.178,121 126.081,122 7.102,123 9}
{0 CHEMBL73352,1 0.311,2 0.168,3 1,4 49.308,5 1.85,6 4.872,7 0.931,8 1,9 79.747,10 126.661,11 4.597,12 67.629,13 30.463,14 61.515,15 4,16 80.574,17 5.209,18 9.019,19 5.147,20 4.16,21 19.446,22 4.108,23 7.264,24 12.299,25 4.727,26 9.228,27 12.508,28 15.111,29 18.102,30 16.039,31 10.34,32 20.947,33 18.135,34 11.733,35 23.894,36 4.16,37 20.25,38 13.072,39 26.812,40 19.446,41 22.381,42 14.46,43 29.76,44 14.293,45 24.524,46 15.84,47 32.705,48 15.666,49 12.299,50 26.676,51 17.237,52 35.659,53 17.054,54 28.835,55 18.637,56 38.615,57 18.445,58 31.001,59 20.043,60 41.575,61 19.842,62 33.172,63 21.452,64 44.536,65 21.242,66 6.209,67 6.226,68 6.16,69 29.641,70 6.108,71 5.209,72 9.019,73 5.147,74 4.16,75 19.446,76 4.108,77 7.345,78 86.78,79 -0.835,80 3.592,81 1,82 0.232,83 0.332,84 0.9,85 0.147,86 55.234,87 27.681,88 6.511,89 6.511,90 8.788,91 6.135,92 0.895,93 4.467,94 4.066,95 3.096,96 3.313,97 6.465,98 2.871,99 5.994,100 6.889,101 4.276,102 10.277,103 11.31,104 12.342,105 13.377,106 13.972,107 12.914,108 3.096,109 4.467,110 7.467,111 3.728,112 4.467,113 4.949,114 11.192,115 13.817,116 0.194,117 1.545,118 7.828,119 2.817,120 7.938,121 115.531,122 7.465,123 8.208}
{0 CHEMBL75272,1 0.301,2 0.215,4 39.02,5 1.796,6 4.702,7 0.977,9 62.993,10 94.977,11 4.465,12 24.946,13 27.179,14 55.279,16 84.811,17 5.21,18 9.019,19 5.147,20 4.16,21 19.447,22 4.108,23 7.266,24 12.324,25 3.41,26 9.236,27 12.514,28 15.115,29 18.105,30 16.045,31 10.344,32 20.948,33 18.139,34 11.737,35 23.895,36 4.16,37 20.253,38 13.075,39 26.813,40 19.447,41 22.383,42 14.462,43 29.761,44 14.295,45 24.526,46 15.842,47 32.705,48 15.667,49 12.324,50 26.677,51 17.239,52 35.66,53 17.055,54 28.837,55 18.638,56 38.615,57 18.445,58 31.002,59 20.044,60 41.575,61 19.842,62 33.173,63 21.453,64 44.536,65 21.242,66 6.21,67 6.23,68 6.16,69 29.642,70 6.108,71 5.21,72 9.019,73 5.147,74 4.16,75 19.447,76 4.108,77 7.345,78 70.15,79 -0.647,80 3.592,81 1,82 0.228,83 0.327,84 0.901,85 0.198,86 53.399,87 28.883,88 6.523,89 6.523,90 8.788,91 7.967,92 0.845,93 4.47,94 4.074,95 3.107,96 3.315,97 6.491,98 2.912,99 5.994,100 6.889,101 4.316,102 10.292,103 11.324,104 12.357,105 13.391,106 13.978,107 12.916,108 3.107,109 4.47,110 7.47,111 3.734,112 4.47,113 4.949,114 11.202,115 13.831,116 0.231,117 1.523,118 8.2,119 3.068,120 9.415,121 120.3,122 7.321,123 6.491}
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