"molecule_id","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","ARR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4s","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5s","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1i","ATSC1m","ATSC1p","ATSC1s","ATSC1v","ATSC2e","ATSC2i","ATSC2m","ATSC2p","ATSC2s","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4m","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5m","ATSC5p","ATSC5s","ATSC5v","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC7v","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8s","ATSC8v","BAC","BBI","BIC0","BIC1","BIC2","BIC3","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.003","C.006","C.009","C.012","C.016","C.017","C.024","C.025","C.040","CATS2D_01_LL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_DL","CATS2D_02_LL","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_DA","CATS2D_03_DD","CATS2D_03_DL","CATS2D_03_LL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_DA","CATS2D_04_DD","CATS2D_04_DL","CATS2D_04_LL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_DA","CATS2D_05_DD","CATS2D_05_DL","CATS2D_05_LL","CATS2D_06_AA","CATS2D_06_AL","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_LL","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_DA","CATS2D_07_DD","CATS2D_07_DL","CATS2D_07_LL","CATS2D_08_AA","CATS2D_08_AL","CATS2D_08_DA","CATS2D_08_DL","CATS2D_08_LL","CATS2D_09_AA","CATS2D_09_AL","CATS2D_09_DA","CATS2D_09_DL","CATS2D_09_LL","CENT","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.dm.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.dm.","Chi1_EA.ed.","Chi1_EA.ri.","CIC0","CIC1","CIC2","CIC3","CIC4","CIC5","CID","CSI","DBI","D.Dtr03","D.Dtr05","D.Dtr06","D.Dtr07","D.Dtr08","D.Dtr09","D.Dtr10","D.Dtr11","D.Dtr12","DECC","DELS","DLS_01","DLS_02","DLS_03","DLS_04","DLS_06","DLS_07","DLS_cons","Dz","ECC","Eig01_AEA.bo.","Eig01_AEA.dm.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.bo.","Eig01_EA.dm.","Eig01_EA.ed.","Eig01_EA.ri.","Eig02_AEA.bo.","Eig02_AEA.dm.","Eig02_AEA.ed.","Eig02_AEA.ri.","Eig02_EA","Eig02_EA.bo.","Eig02_EA.dm.","Eig02_EA.ed.","Eig02_EA.ri.","Eig03_AEA.bo.","Eig03_AEA.dm.","Eig03_AEA.ed.","Eig03_AEA.ri.","Eig03_EA","Eig03_EA.bo.","Eig03_EA.ed.","Eig03_EA.ri.","Eig04_AEA.bo.","Eig04_AEA.dm.","Eig04_AEA.ed.","Eig04_AEA.ri.","Eig04_EA","Eig04_EA.bo.","Eig04_EA.dm.","Eig04_EA.ed.","Eig04_EA.ri.","Eig05_AEA.bo.","Eig05_AEA.dm.","Eig05_AEA.ed.","Eig05_AEA.ri.","Eig05_EA","Eig05_EA.bo.","Eig05_EA.dm.","Eig05_EA.ed.","Eig05_EA.ri.","Eig06_AEA.bo.","Eig06_AEA.dm.","Eig06_AEA.ed.","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.bo.","Eig06_EA.dm.","Eig06_EA.ed.","Eig06_EA.ri.","Eig07_AEA.bo.","Eig07_AEA.dm.","Eig07_AEA.ed.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.bo.","Eig07_EA.dm.","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.bo.","Eig08_AEA.dm.","Eig08_AEA.ed.","Eig08_AEA.ri.","Eig08_EA","Eig08_EA.bo.","Eig08_EA.dm.","Eig08_EA.ed.","Eig08_EA.ri.","Eig09_AEA.bo.","Eig09_AEA.dm.","Eig09_AEA.ed.","Eig09_AEA.ri.","Eig09_EA","Eig09_EA.bo.","Eig09_EA.dm.","Eig09_EA.ed.","Eig09_EA.ri.","Eig10_AEA.bo.","Eig10_AEA.dm.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.dm.","Eig10_EA.ed.","Eig10_EA.ri.","Eig11_AEA.bo.","Eig11_AEA.dm.","Eig11_AEA.ed.","Eig11_AEA.ri.","Eig11_EA","Eig11_EA.bo.","Eig11_EA.dm.","Eig11_EA.ed.","Eig11_EA.ri.","Eig12_AEA.bo.","Eig12_AEA.dm.","Eig12_AEA.ed.","Eig12_AEA.ri.","Eig12_EA","Eig12_EA.bo.","Eig12_EA.dm.","Eig12_EA.ed.","Eig12_EA.ri.","Eig13_AEA.bo.","Eig13_AEA.dm.","Eig13_AEA.ed.","Eig13_AEA.ri.","Eig13_EA","Eig13_EA.bo.","Eig13_EA.dm.","Eig13_EA.ed.","Eig13_EA.ri.","Eig14_AEA.bo.","Eig14_AEA.dm.","Eig14_AEA.ed.","Eig14_AEA.ri.","Eig14_EA","Eig14_EA.bo.","Eig14_EA.dm.","Eig14_EA.ed.","Eig14_EA.ri.","Eig15_AEA.bo.","Eig15_AEA.dm.","Eig15_AEA.ed.","Eig15_AEA.ri.","Eig15_EA","Eig15_EA.bo.","Eig15_EA.ed.","Eig15_EA.ri.","Eta_alpha","Eta_alpha_A","Eta_B","Eta_B_A","Eta_beta","Eta_beta_A","Eta_betaP","Eta_betaP_A","Eta_betaS","Eta_betaS_A","Eta_C","Eta_C_A","Eta_epsi","Eta_epsi_A","Eta_F","Eta_F_A","Eta_FL","Eta_FL_A","Eta_L","Eta_L_A","Eta_sh_p","Eta_sh_x","Eta_sh_y","GATS1e","GATS1i","GATS1m","GATS1p","GATS1s","GATS1v","GATS2e","GATS2i","GATS2m","GATS2p","GATS2s","GATS2v","GATS3e","GATS3i","GATS3m","GATS3p","GATS3s","GATS3v","GATS4e","GATS4i","GATS4m","GATS4p","GATS4s","GATS4v","GATS5e","GATS5i","GATS5m","GATS5p","GATS5s","GATS5v","GATS6e","GATS6i","GATS6m","GATS6p","GATS6s","GATS6v","GATS7e","GATS7i","GATS7m","GATS7p","GATS7s","GATS7v","GATS8e","GATS8i","GATS8m","GATS8p","GATS8s","GATS8v","GGI1","GGI10","GGI2","GGI3","GGI4","GGI5","GGI6","GGI7","GGI8","GGI9","GMTI","GMTIV","GNar","H.","H.046","H.047","H.048","H.050","H.051","H.052","H.053","HDcpx","HNar","HVcpx","Hy","IAC","IC0","IC1","IC2","IC3","IC4","IC5","ICR","IDDE","IDDM","IDE","IDET","IDM","IDMT","ISIZ","IVDE","IVDM","JGI1","JGI10","JGI2","JGI3","JGI4","JGI5","JGI6","JGI7","JGI8","JGI9","JGT","LLS_01","LLS_02","LOC","LPRS","MATS1e","MATS1i","MATS1m","MATS1p","MATS1s","MATS1v","MATS2e","MATS2i","MATS2m","MATS2p","MATS2s","MATS2v","MATS3e","MATS3i","MATS3m","MATS3p","MATS3s","MATS3v","MATS4e","MATS4i","MATS4m","MATS4p","MATS4s","MATS4v","MATS5e","MATS5i","MATS5m","MATS5p","MATS5s","MATS5v","MATS6e","MATS6i","MATS6m","MATS6p","MATS6s","MATS6v","MATS7e","MATS7i","MATS7m","MATS7p","MATS7s","MATS7v","MATS8e","MATS8i","MATS8m","MATS8p","MATS8s","MATS8v","MAXDN","MAXDP","MCD","MDDD","Me","Mi","MLOGP","MLOGP2","Mp","MPC01","MPC02","MPC03","MPC04","MPC05","MPC06","MPC07","MPC08","MPC09","MPC10","MSD","Mv","MW","MWC01","MWC02","MWC03","MWC04","MWC05","MWC06","MWC07","MWC08","MWC09","MWC10","N.","N.074","NaaCH","NaasC","nAB","nArCOOR","nAT","nBM","nBnz","nBO","nBT","nC","nCar","nCb.","nCbH","nCconj","nCIC","nCIR","nCp","nCrs","nCs","nCsp2","nCsp3","nCt","nDB","NdO","NdsCH","NdsN","NdssC","nH","nHAcc","nHDon","nHet","nN","NNRS","nO","nOHs","nOHt","nOxiranes","nOxolanes","nR03","nR05","nR06","nR08","nR09","nR11","nR12","nRCOOR","nR.Cs","nR.Ct","nROH","nROR","NRS","NsCH3","nSK","NsOH","NssCH2","NssO","NsssCH","NssssC","O.","O.056","O.058","O.059","O.060","ON0","ON0V","ON1","ON1V","PCD","PCR","PDI","PHI","piID","piPC01","piPC02","piPC03","piPC04","piPC05","piPC06","piPC07","piPC08","piPC09","piPC10","PJI2","Pol","Psi_e_0","Psi_e_1","Psi_e_A","Psi_i_0","Psi_i_1","Psi_i_A","Psi_i_s","P_VSA_e_1","P_VSA_e_2","P_VSA_e_3","P_VSA_e_5","P_VSA_i_2","P_VSA_i_3","P_VSA_i_4","P_VSA_LogP_1","P_VSA_LogP_2","P_VSA_LogP_3","P_VSA_LogP_4","P_VSA_LogP_5","P_VSA_LogP_6","P_VSA_LogP_7","P_VSA_m_1","P_VSA_m_2","P_VSA_m_3","P_VSA_MR_1","P_VSA_MR_2","P_VSA_MR_3","P_VSA_MR_4","P_VSA_MR_5","P_VSA_MR_6","P_VSA_MR_7","P_VSA_p_1","P_VSA_p_2","P_VSA_p_3","P_VSA_s_2","P_VSA_s_3","P_VSA_s_4","P_VSA_s_6","P_VSA_v_1","P_VSA_v_2","P_VSA_v_3","PW2","PW3","PW4","PW5","Qindex","Ram","RBF","RBN","Rbrid","RCI","RDCHI","RDSQ","RFD","Rperim","S0K","S1K","S2K","S3K","SAacc","SaaCH","SaasC","SAdon","SAtot","SCBO","SdO","SdsCH","SdsN","SdssC","Se","Si","SIC0","SIC1","SIC2","SIC3","SIC4","SIC5","SM02_AEA.bo.","SM02_AEA.dm.","SM02_AEA.ed.","SM02_AEA.ri.","SM02_EA","SM02_EA.bo.","SM02_EA.dm.","SM02_EA.ed.","SM02_EA.ri.","SM03_AEA.bo.","SM03_AEA.dm.","SM03_AEA.ed.","SM03_AEA.ri.","SM03_EA","SM03_EA.bo.","SM03_EA.dm.","SM03_EA.ed.","SM03_EA.ri.","SM04_AEA.bo.","SM04_AEA.dm.","SM04_AEA.ed.","SM04_AEA.ri.","SM04_EA","SM04_EA.bo.","SM04_EA.dm.","SM04_EA.ed.","SM04_EA.ri.","SM05_AEA.bo.","SM05_AEA.dm.","SM05_AEA.ed.","SM05_AEA.ri.","SM05_EA","SM05_EA.bo.","SM05_EA.dm.","SM05_EA.ed.","SM05_EA.ri.","SM06_AEA.bo.","SM06_AEA.dm.","SM06_AEA.ed.","SM06_AEA.ri.","SM06_EA","SM06_EA.bo.","SM06_EA.dm.","SM06_EA.ed.","SM06_EA.ri.","SM07_AEA.bo.","SM07_AEA.dm.","SM07_AEA.ed.","SM07_AEA.ri.","SM07_EA","SM07_EA.bo.","SM07_EA.dm.","SM07_EA.ed.","SM07_EA.ri.","SM08_AEA.bo.","SM08_AEA.dm.","SM08_AEA.ed.","SM08_AEA.ri.","SM08_EA","SM08_EA.bo.","SM08_EA.dm.","SM08_EA.ed.","SM08_EA.ri.","SM09_AEA.bo.","SM09_AEA.dm.","SM09_AEA.ed.","SM09_AEA.ri.","SM09_EA","SM09_EA.bo.","SM09_EA.dm.","SM09_EA.ed.","SM09_EA.ri.","SM10_AEA.bo.","SM10_AEA.dm.","SM10_AEA.ed.","SM10_AEA.ri.","SM10_EA","SM10_EA.bo.","SM10_EA.dm.","SM10_EA.ed.","SM10_EA.ri.","SM11_AEA.bo.","SM11_AEA.dm.","SM11_AEA.ed.","SM11_AEA.ri.","SM11_EA","SM11_EA.bo.","SM11_EA.dm.","SM11_EA.ed.","SM11_EA.ri.","SM12_AEA.bo.","SM12_AEA.dm.","SM12_AEA.ed.","SM12_AEA.ri.","SM12_EA","SM12_EA.bo.","SM12_EA.dm.","SM12_EA.ed.","SM12_EA.ri.","SM13_AEA.bo.","SM13_AEA.dm.","SM13_AEA.ed.","SM13_AEA.ri.","SM13_EA","SM13_EA.bo.","SM13_EA.dm.","SM13_EA.ed.","SM13_EA.ri.","SM14_AEA.bo.","SM14_AEA.dm.","SM14_AEA.ed.","SM14_AEA.ri.","SM14_EA","SM14_EA.bo.","SM14_EA.dm.","SM14_EA.ed.","SM14_EA.ri.","SM15_AEA.bo.","SM15_AEA.dm.","SM15_AEA.ed.","SM15_AEA.ri.","SM15_EA","SM15_EA.bo.","SM15_EA.dm.","SM15_EA.ed.","SM15_EA.ri.","SMTI","SMTIV","SNar","Sp","SpAD_AEA.bo.","SpAD_AEA.dm.","SpAD_AEA.ed.","SpAD_AEA.ri.","SpAD_EA","SpAD_EA.bo.","SpAD_EA.dm.","SpAD_EA.ed.","SpAD_EA.ri.","SpDiam_AEA.bo.","SpDiam_AEA.dm.","SpDiam_AEA.ed.","SpDiam_AEA.ri.","SpDiam_EA","SpDiam_EA.bo.","SpDiam_EA.dm.","SpDiam_EA.ed.","SpDiam_EA.ri.","SPI","SpMAD_AEA.bo.","SpMAD_AEA.dm.","SpMAD_AEA.ed.","SpMAD_AEA.ri.","SpMAD_EA","SpMAD_EA.bo.","SpMAD_EA.dm.","SpMAD_EA.ed.","SpMAD_EA.ri.","SpMax1_Bh.e.","SpMax1_Bh.i.","SpMax1_Bh.m.","SpMax1_Bh.p.","SpMax1_Bh.s.","SpMax1_Bh.v.","SpMax2_Bh.e.","SpMax2_Bh.i.","SpMax2_Bh.m.","SpMax2_Bh.p.","SpMax2_Bh.s.","SpMax2_Bh.v.","SpMax3_Bh.e.","SpMax3_Bh.i.","SpMax3_Bh.m.","SpMax3_Bh.p.","SpMax3_Bh.s.","SpMax3_Bh.v.","SpMax4_Bh.e.","SpMax4_Bh.i.","SpMax4_Bh.m.","SpMax4_Bh.p.","SpMax4_Bh.s.","SpMax4_Bh.v.","SpMax5_Bh.e.","SpMax5_Bh.i.","SpMax5_Bh.m.","SpMax5_Bh.p.","SpMax5_Bh.s.","SpMax5_Bh.v.","SpMax6_Bh.e.","SpMax6_Bh.i.","SpMax6_Bh.m.","SpMax6_Bh.p.","SpMax6_Bh.s.","SpMax6_Bh.v.","SpMax7_Bh.e.","SpMax7_Bh.i.","SpMax7_Bh.m.","SpMax7_Bh.p.","SpMax7_Bh.s.","SpMax7_Bh.v.","SpMax8_Bh.e.","SpMax8_Bh.i.","SpMax8_Bh.m.","SpMax8_Bh.p.","SpMax8_Bh.s.","SpMax8_Bh.v.","SpMaxA_AEA.bo.","SpMaxA_AEA.dm.","SpMaxA_AEA.ed.","SpMaxA_AEA.ri.","SpMaxA_EA","SpMax_AEA.bo.","SpMaxA_EA.bo.","SpMax_AEA.dm.","SpMaxA_EA.dm.","SpMax_AEA.ed.","SpMaxA_EA.ed.","SpMax_AEA.ri.","SpMaxA_EA.ri.","SpMax_EA","SpMax_EA.bo.","SpMax_EA.dm.","SpMax_EA.ed.","SpMax_EA.ri.","SpMin1_Bh.e.","SpMin1_Bh.i.","SpMin1_Bh.m.","SpMin1_Bh.p.","SpMin1_Bh.s.","SpMin1_Bh.v.","SpMin2_Bh.e.","SpMin2_Bh.i.","SpMin2_Bh.m.","SpMin2_Bh.p.","SpMin2_Bh.s.","SpMin2_Bh.v.","SpMin3_Bh.e.","SpMin3_Bh.i.","SpMin3_Bh.m.","SpMin3_Bh.p.","SpMin3_Bh.s.","SpMin3_Bh.v.","SpMin4_Bh.e.","SpMin4_Bh.i.","SpMin4_Bh.m.","SpMin4_Bh.p.","SpMin4_Bh.s.","SpMin4_Bh.v.","SpMin5_Bh.e.","SpMin5_Bh.i.","SpMin5_Bh.m.","SpMin5_Bh.p.","SpMin5_Bh.s.","SpMin5_Bh.v.","SpMin6_Bh.e.","SpMin6_Bh.i.","SpMin6_Bh.m.","SpMin6_Bh.p.","SpMin6_Bh.s.","SpMin6_Bh.v.","SpMin7_Bh.e.","SpMin7_Bh.i.","SpMin7_Bh.m.","SpMin7_Bh.p.","SpMin7_Bh.s.","SpMin7_Bh.v.","SpMin8_Bh.e.","SpMin8_Bh.i.","SpMin8_Bh.m.","SpMin8_Bh.p.","SpMin8_Bh.s.","SpMin8_Bh.v.","SRW02","SRW03","SRW04","SRW05","SRW06","SRW07","SRW08","SRW09","SRW10","SsCH3","SsOH","SssCH2","SssO","SsssCH","SssssC","Sv","TIC0","TIC1","TIC2","TIC3","TIC4","TIC5","TIE","TPC","TPSA.NO.","TPSA.Tot.","TRS","TWC","Uc","Ui","Uindex","UNIP","VAR","Vindex","VvdwMG","VvdwZAZ","Vx","Wap","X0","X0A","X0Av","X0sol","X0v","X1","X1A","X1Av","X1Kup","X1Mad","X1MulPer","X1Per","X1sol","X1v","X2","X2A","X2Av","X2sol","X2v","X3","X3A","X3Av","X3sol","X3v","X4","X4A","X4Av","X4sol","X4v","X5","X5A","X5Av","X5sol","X5v","Xindex","XMOD","Xt","Xu","Yindex","ZM1","ZM1Kup","ZM1Mad","ZM1MulPer","ZM1Per","ZM1V","ZM2","ZM2Kup","ZM2Mad","ZM2MulPer","ZM2Per","ZM2V","pXC50" {1 1.385,2 13.349,3 4.374,4 19.136,5 154.663,6 6.69,8 4.575,9 4.681,10 4.009,11 4.016,12 5.633,13 3.992,14 5.196,15 5.365,16 4.468,17 4.443,18 6.276,19 4.406,20 5.56,21 5.733,22 4.725,23 4.678,24 6.754,25 4.65,26 5.765,27 5.95,28 4.815,29 4.792,30 6.925,31 4.763,32 5.825,33 6.012,34 4.886,35 4.841,36 7.042,37 4.816,38 5.832,39 6.006,40 4.913,41 4.892,42 7.128,43 4.857,44 5.938,45 6.138,46 4.811,47 4.911,48 7.231,49 4.835,50 5.904,51 6.15,52 4.702,53 4.861,54 7.015,55 4.761,56 0.136,57 1.154,58 21.564,59 9.634,60 33.069,61 12.342,62 0.743,63 1.879,64 42.109,65 15.783,66 103.113,67 21.319,68 1.476,69 2.459,70 62.735,71 20.361,72 212.704,73 27.728,74 1.981,75 2.825,76 78.444,77 23.218,78 273.357,79 31.91,80 2.566,81 2.957,82 84.184,83 24.284,84 315.918,85 33.362,86 2.16,87 3.107,88 83.332,89 25.638,90 331.992,91 35.101,92 2.984,93 3.264,94 94.211,95 27.217,96 447.877,97 38.204,98 2.073,99 3.154,100 89.701,101 26.733,102 310.405,103 38.73,104 237,105 68,106 0.209,107 0.463,108 0.715,109 0.854,110 0.893,111 0.897,112 3.788,113 1.026,114 -4.5,115 -4.43,116 -4.17,117 35.2,118 7,119 9,120 1,124 1,125 3,128 4,129 14,130 4,131 10,132 4,133 13,134 1,135 17,136 4,137 1,138 4,139 8,140 1,141 19,142 4,144 5,145 10,146 5,147 16,148 3,149 1,150 6,151 15,152 2,153 15,154 5,155 1,156 7,157 21,158 7,159 16,160 4,162 5,163 17,164 2,165 14,166 2,167 7,168 19,169 4,170 14,171 2,172 7,173 16,174 4006,175 27.497,176 27.497,177 27.497,178 27.497,179 27.497,180 26.192,181 28.924,182 15.892,183 27.942,184 21.964,185 21.964,186 21.964,187 21.964,188 21.964,189 20.024,190 32.782,191 7.306,192 22.719,193 5.122,194 3.438,195 1.771,196 0.844,197 0.586,198 0.564,199 4.455,200 1164,201 6.083,203 177.615,205 118.685,208 351.714,211 1.815,212 100.701,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 97,221 574,222 5.034,223 4.446,224 8.752,225 4.957,226 3.999,227 4.139,228 2.515,229 17.67,230 3.819,231 4.628,232 3.938,233 7.626,234 4.512,235 3.543,236 3.811,237 2.443,238 13.941,239 3.426,240 4.133,241 3.723,242 6.801,243 3.952,244 2.996,245 3.404,246 10.684,247 2.856,248 4.022,249 3.682,250 6.682,251 3.668,252 2.679,253 3.179,254 1.739,255 9.94,256 2.642,257 3.808,258 3.651,259 6.1,260 3.626,261 2.668,262 2.932,263 1.066,264 8.477,265 2.533,266 3.698,267 3.372,268 5.832,269 3.413,270 2.454,271 2.86,272 0.91,273 7.724,274 2.336,275 3.566,276 3.281,277 5.476,278 3.288,279 2.302,280 2.691,281 0.38,282 6.591,283 2.248,284 3.296,285 2.848,286 5.236,287 3.102,288 2.136,289 2.329,290 0.286,291 6.148,292 2.041,293 2.905,294 2.458,295 5.092,296 2.807,297 1.823,298 1.894,299 0.286,300 5.427,301 1.792,302 2.882,303 2.263,304 4.928,305 2.688,306 1.699,307 1.853,309 4.845,310 1.668,311 2.787,312 2.147,313 4.796,314 2.529,315 1.593,316 1.781,318 4.175,319 1.464,320 2.752,321 1.891,322 3.995,323 2.369,324 1.415,325 1.698,327 3.504,328 1.334,329 2.334,330 1.828,331 3.914,332 2.229,333 1.231,334 1.298,336 2.992,337 1.225,338 2.276,339 1.539,340 3.77,341 2.162,342 1.183,343 1.258,345 2.324,346 1.143,347 2.098,348 1.382,349 3.415,350 1.963,351 0.96,352 1.03,353 1.712,354 0.953,355 19.667,356 0.457,357 1.596,358 0.037,359 34.75,360 0.808,361 8.5,362 0.198,363 26.25,364 0.61,365 72.278,366 1.681,367 52.933,368 0.582,369 37.81,370 0.879,371 5.881,372 0.137,373 14.195,374 0.33,375 0.297,376 0.076,377 0.305,378 0.8,379 1.401,380 0.903,381 1.374,382 0.746,383 1.192,384 0.679,385 1.216,386 0.764,387 1.191,388 0.569,389 1.025,390 1.058,391 1.161,392 0.94,393 1.134,394 0.95,395 1.024,396 1.343,397 1.054,398 1.055,399 1.028,400 1.198,401 0.977,402 1.334,403 0.922,404 1.026,405 0.902,406 1.141,407 0.889,408 1.21,409 1.18,410 1.075,411 1.16,412 1.214,413 1.094,414 1.241,415 1.03,416 1.183,417 1.036,418 1.372,419 1.087,420 1.01,421 0.922,422 0.931,423 0.916,424 1.009,425 0.905,426 12,427 0.435,428 7.778,429 6.153,430 4.71,431 3.63,432 2.432,433 1.57,434 1.134,435 0.69,436 23056,437 60704,438 1.876,439 52.7,440 27,441 5,443 3,444 4,445 6,446 3,447 1.828,448 1.67,449 3.538,450 0.733,451 126.077,452 1.385,453 3.069,454 4.737,455 5.664,456 5.922,457 5.944,458 3.106,459 4.955,460 5.381,461 3.77,462 3404.64,463 9.604,464 57230.9,465 592.209,466 1.836,467 5.28,468 0.267,469 0.008,470 0.114,471 0.073,472 0.052,473 0.037,474 0.025,475 0.019,476 0.014,477 0.01,478 0.621,479 0.17,480 0.63,481 2.23,482 240.553,483 -0.057,484 -0.034,485 0.021,486 -0.023,487 -0.089,488 0.013,489 0.168,490 -0.032,491 0.189,492 -0.014,493 0.104,494 0.078,495 0.069,496 -0.061,497 0.077,498 -0.05,499 0.034,500 0.006,501 -0.069,502 -0.02,503 -0.004,504 -0.013,505 -0.082,506 0.005,507 0.001,508 0.092,509 0.039,510 0.092,511 -0.007,512 0.077,513 0.016,514 -0.11,515 -0.037,516 -0.109,517 0.029,518 -0.089,519 0.008,520 -0.03,521 -0.138,522 -0.051,523 -0.01,524 -0.121,525 -0.015,526 0.038,527 0.061,528 0.047,529 0.015,530 0.069,531 3.784,532 6.17,533 0.302,534 57.112,535 1.009,536 1.135,537 3.269,538 10.687,539 0.607,540 3.829,541 4.234,542 4.554,543 4.868,544 5.176,545 5.472,546 5.67,547 5.869,548 6.021,549 6.084,550 7.488,551 0.577,552 608.8,553 3.829,554 5.425,555 6.312,556 7.253,557 8.188,558 9.152,559 10.111,560 11.087,561 12.059,562 13.043,569 91,570 6,572 45,573 93,574 32,578 3,579 3,580 6,581 7,582 5,583 13,584 8,585 24,586 4,587 6,588 4,589 1,591 7,592 48,593 11,594 3,595 11,597 0.333,598 11,600 3,604 2,610 4,611 1,612 3,613 3,615 1,616 7,617 43,618 3,619 9,620 4,621 5,622 3,623 12.1,624 3,625 4,627 4,628 25.75,629 17.933,630 9.549,631 6.136,632 0.647,633 1.077,634 0.832,635 11.447,636 9.088,637 3.951,638 4.431,639 4.796,640 5.147,641 5.509,642 5.872,643 6.14,644 6.392,645 6.605,646 6.738,647 1,648 84,649 16.764,650 8.007,651 8.095,652 30.316,653 25.568,654 2.595,655 111.583,656 529.7,657 132.386,659 272.629,660 132.386,661 802.329,663 61.776,664 22.811,665 137.526,666 129.345,667 53.556,669 529.7,670 529.7,671 132.386,672 272.629,673 423.76,674 250.519,675 128.05,677 84.587,678 38.322,679 9.476,680 529.7,681 272.629,682 132.386,683 529.7,684 61.133,685 71.253,686 272.629,687 529.7,688 272.629,689 132.386,690 0.592,691 0.353,692 0.179,693 0.103,694 30,695 18,696 0.161,697 15,698 2,699 1.308,700 4.466,701 472.886,702 0.308,703 13,704 231.329,705 35.389,706 13.909,707 6.79,708 272.629,711 128.05,712 934.714,713 51,714 51.729,715 1.565,717 -2.349,718 91.807,719 103.268,720 0.213,721 0.472,722 0.728,723 0.87,724 0.91,725 0.913,726 5.298,727 2.136,728 6.405,729 6.591,730 4.92,731 5.118,732 3.74,733 7.416,734 4.844,735 6.529,736 1.823,737 8.112,738 6.148,739 4.977,740 5.231,741 3.268,742 9.019,743 4.855,744 7.9,745 1.699,746 9.951,747 5.427,748 6.772,749 7.135,750 5.119,751 12.221,752 6.614,753 9.306,754 1.593,755 11.872,756 4.845,757 7.636,758 8.01,759 5.396,760 14.667,761 7.43,762 10.753,763 1.415,764 13.85,765 4.175,766 9.058,767 9.518,768 6.724,769 17.576,770 8.813,771 12.228,772 1.231,773 15.867,774 3.504,775 10.231,776 10.689,777 7.322,778 20.3,779 9.939,780 13.726,781 1.183,782 17.916,783 2.992,784 11.576,785 12.091,786 8.431,787 23.156,788 11.241,789 3.999,790 0.96,791 19.988,792 2.324,793 12.863,794 13.382,795 9.183,796 25.968,797 12.481,798 3.543,799 17.67,800 22.078,801 1.712,802 14.204,803 14.76,804 10.189,805 28.821,806 13.776,807 2.996,808 13.941,809 24.184,810 4.139,811 15.535,812 16.104,813 11.018,814 31.665,815 15.061,816 2.679,817 10.684,818 26.301,819 3.811,820 16.885,821 17.484,822 11.973,823 34.523,824 16.365,825 2.668,826 9.94,827 28.427,828 3.404,829 18.236,830 18.853,831 12.84,832 37.38,833 17.669,834 2.454,835 8.477,836 30.561,837 3.179,838 19.595,839 20.239,840 13.771,841 40.243,842 18.982,843 2.302,844 7.724,845 32.701,846 2.932,847 20.957,848 21.623,849 14.657,850 43.106,851 20.297,852 23791,853 38902,854 27.046,855 55.273,856 69.301,857 72.518,858 75.228,859 68.413,860 68.298,861 75.41,862 24.134,863 218.836,864 65.754,865 6.034,866 6.4,867 8.705,868 6.04,869 5.999,870 6.74,871 4.309,872 27.303,873 5.819,874 32.982,875 1.54,876 1.612,877 1.672,878 1.52,879 1.518,880 1.676,881 0.536,882 4.863,883 1.461,884 4.09,885 4.102,886 4.036,887 3.976,888 7.439,889 3.986,890 3.817,891 3.848,892 3.758,893 3.662,894 7.431,895 3.669,896 3.771,897 3.809,898 3.638,899 3.636,900 7.43,901 3.632,902 3.718,903 3.752,904 3.621,905 3.597,906 7.43,907 3.599,908 3.684,909 3.721,910 3.58,911 3.51,912 6.487,913 3.512,914 3.581,915 3.632,916 3.443,917 3.414,918 6.446,919 3.41,920 3.548,921 3.599,922 3.41,923 3.404,924 6.397,925 3.396,926 3.306,927 3.359,928 3.146,929 3.09,930 4.682,931 3.094,932 0.112,933 0.099,934 0.194,935 0.11,936 0.089,937 5.034,938 0.092,939 4.446,940 0.056,941 8.752,942 0.393,943 4.957,944 0.085,945 3.999,946 4.139,947 2.515,948 17.67,949 3.819,950 1.796,951 1.764,952 2.041,953 1.97,954 1.382,955 1.986,956 1.778,957 1.745,958 1.957,959 1.948,960 1.331,961 1.954,962 1.763,963 1.725,964 1.921,965 1.891,966 1.255,967 1.895,968 1.715,969 1.685,970 1.914,971 1.882,972 1.167,973 1.886,974 1.649,975 1.594,976 1.878,977 1.833,978 1.13,979 1.853,980 1.597,981 1.558,982 1.856,983 1.791,984 1.056,985 1.809,986 1.547,987 1.496,988 1.769,989 1.74,990 0.978,991 1.75,992 1.397,993 1.364,994 1.626,995 1.642,996 0.832,997 1.632,998 4.511,1000 5.894,1001 3.045,1002 7.473,1003 5.733,1004 9.155,1005 8.089,1006 10.905,1007 11.159,1008 35.513,1009 4.606,1010 23.017,1011 -6.755,1012 -6.901,1013 52.506,1014 126.077,1015 279.323,1016 431.093,1017 515.415,1018 538.925,1019 540.925,1020 240.256,1021 8.441,1022 165.89,1023 165.89,1024 17,1025 13.514,1026 2.807,1027 2.807,1028 97.247,1029 184,1030 296,1031 0.26,1032 321.939,1033 605.93,1034 777.292,1035 48968,1036 32.328,1037 0.752,1038 0.615,1039 32.328,1040 26.436,1041 20.076,1042 0.446,1043 0.342,1044 15.173,1045 19.172,1046 14.62,1047 12.174,1048 20.076,1049 15.394,1050 19.199,1051 0.282,1052 0.184,1053 19.199,1054 12.505,1055 15.897,1056 0.169,1057 0.097,1058 15.897,1059 9.157,1060 12.448,1061 0.096,1062 0.05,1063 12.448,1064 6.486,1065 10.157,1066 0.058,1067 0.027,1068 10.157,1069 4.698,1070 0.393,1071 127.531,1072 0.192,1073 36.914,1074 0.763,1075 226,1076 738.333,1077 260.432,1078 671.895,1079 877.45,1080 620,1081 275,1082 616.091,1083 310.878,1084 604.393,1085 909.84,1086 567,1087 7.699} {0 CHEMBL1253556,1 1.353,2 15.723,3 6.199,4 38.431,5 173.067,6 6.456,8 4.687,9 4.8,10 4.091,11 4.135,12 5.706,13 4.098,14 5.314,15 5.493,16 4.528,17 4.561,18 6.343,19 4.505,20 5.681,21 5.874,22 4.772,23 4.787,24 6.809,25 4.735,26 5.864,27 6.065,28 4.858,29 4.89,30 6.969,31 4.84,32 5.918,33 6.12,34 4.936,35 4.931,36 7.088,37 4.888,38 5.923,39 6.108,40 4.963,41 4.967,42 7.184,43 4.923,44 6.007,45 6.211,46 4.873,47 4.982,48 7.276,49 4.903,50 5.976,51 6.219,52 4.798,53 4.951,54 7.071,55 4.855,56 0.087,57 1.307,58 24.98,59 10.993,60 28.77,61 14.371,62 0.674,63 2.13,64 48.006,65 18.017,66 96.856,67 24.719,68 1.393,69 2.769,70 71.123,71 23.156,72 206.457,73 32.265,74 1.835,75 3.133,76 86.525,77 25.97,78 257.576,79 36.424,80 2.396,81 3.256,82 92.19,83 26.942,84 298.446,85 37.788,86 2.097,87 3.369,88 92.099,89 27.861,90 328.995,91 38.804,92 2.889,93 3.496,94 100.96,95 29.127,96 437.299,97 41.214,98 1.92,99 3.42,100 95.607,101 28.893,102 295.748,103 41.74,104 249,105 72,106 0.199,107 0.43,108 0.669,109 0.801,110 0.834,111 0.839,112 3.875,113 1.065,114 -5.23,115 -5.12,116 -4.79,117 35,118 7,119 13,120 1,124 1,125 3,128 4,129 18,130 4,131 10,132 4,133 17,134 1,135 17,136 4,137 1,138 4,139 12,140 1,141 19,142 4,144 5,145 13,146 5,147 18,148 3,149 1,150 6,151 17,152 2,153 17,154 5,155 1,156 7,157 22,158 7,159 18,160 4,162 5,163 18,164 2,165 16,166 2,167 8,168 20,169 4,170 15,171 2,172 10,173 21,174 5376,175 30.326,176 30.326,177 30.326,178 30.326,179 30.326,180 29.02,181 28.924,182 17.917,183 30.77,184 23.964,185 23.964,186 23.964,187 23.964,188 23.964,189 22.024,190 32.782,191 8.353,192 24.719,193 5.334,194 3.762,195 2.142,196 1.246,197 1.022,198 0.983,199 4.544,200 1493,201 6.403,203 201.968,205 135.931,208 401.096,211 2.429,212 103.952,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 105,221 739,222 5.034,223 4.446,224 8.752,225 4.957,226 3.999,227 4.139,228 2.515,229 17.67,230 3.819,231 4.628,232 3.938,233 7.626,234 4.512,235 3.543,236 3.811,237 2.443,238 13.941,239 3.426,240 4.133,241 3.723,242 6.801,243 3.952,244 2.996,245 3.404,246 10.684,247 2.856,248 4.022,249 3.682,250 6.682,251 3.668,252 2.679,253 3.179,254 1.739,255 9.94,256 2.642,257 3.808,258 3.651,259 6.1,260 3.626,261 2.669,262 2.933,263 1.066,264 8.477,265 2.534,266 3.699,267 3.372,268 5.832,269 3.414,270 2.455,271 2.86,272 0.91,273 7.724,274 2.338,275 3.569,276 3.281,277 5.476,278 3.297,279 2.309,280 2.693,281 0.38,282 6.593,283 2.259,284 3.297,285 2.848,286 5.237,287 3.108,288 2.142,289 2.329,290 0.286,291 6.164,292 2.046,293 2.906,294 2.459,295 5.093,296 2.809,297 1.825,298 1.895,299 0.286,300 5.428,301 1.795,302 2.882,303 2.263,304 4.929,305 2.782,306 1.787,307 1.854,309 4.845,310 1.775,311 2.814,312 2.147,313 4.803,314 2.686,315 1.697,316 1.808,318 4.225,319 1.666,320 2.787,321 1.893,322 3.995,323 2.527,324 1.59,325 1.78,327 3.506,328 1.463,329 2.738,330 1.828,331 3.917,332 2.373,333 1.415,334 1.687,336 3.466,337 1.34,338 2.344,339 1.826,340 3.78,341 2.243,342 1.247,343 1.32,345 2.991,346 1.236,347 2.278,348 1.538,349 3.766,350 2.223,351 1.221,352 1.26,353 2.324,354 1.217,355 21.667,356 0.461,357 1.596,358 0.034,359 36.75,360 0.782,361 8.5,362 0.181,363 28.25,364 0.601,365 82.332,366 1.752,367 58.133,368 0.564,369 39.402,370 0.838,371 5.881,372 0.125,373 16.195,374 0.345,375 0.269,376 0.069,377 0.277,378 0.793,379 1.412,380 0.943,381 1.388,382 0.738,383 1.223,384 0.67,385 1.249,386 0.819,387 1.228,388 0.56,389 1.079,390 1.029,391 1.141,392 0.932,393 1.117,394 0.924,395 1.017,396 1.333,397 1.049,398 1.042,399 1.024,400 1.197,401 0.975,402 1.322,403 0.937,404 0.996,405 0.915,406 1.136,407 0.887,408 1.302,409 1.149,410 1.08,411 1.125,412 1.306,413 1.062,414 1.358,415 1.019,416 1.193,417 1.019,418 1.494,419 1.062,420 1.116,421 0.929,422 0.95,423 0.917,424 1.116,425 0.899,426 12,427 0.599,428 7.778,429 6.153,430 4.79,431 3.686,432 2.473,433 1.632,434 1.258,435 0.86,436 31012,437 73492,438 1.886,439 54.4,440 35,441 5,443 3,444 4,445 6,446 3,447 1.847,448 1.694,449 3.746,450 0.677,451 139.327,452 1.353,453 2.924,454 4.544,455 5.441,456 5.664,457 5.703,458 3.413,459 5.326,460 5.504,461 3.987,462 4310.03,463 9.846,464 78757,465 688.71,466 1.807,467 5.42,468 0.245,469 0.009,470 0.108,471 0.07,472 0.051,473 0.036,474 0.024,475 0.018,476 0.014,477 0.011,478 0.586,479 0.17,480 0.63,481 2.427,482 272.406,483 -0.046,484 -0.03,485 0.022,486 -0.021,487 -0.078,488 0.011,489 0.174,490 -0.058,491 0.154,492 -0.043,493 0.109,494 0.039,495 0.096,496 -0.052,497 0.095,498 -0.041,499 0.057,500 0.019,501 -0.038,502 -0.018,503 0.019,504 -0.01,505 -0.063,506 0.013,507 0.042,508 0.075,509 0.078,510 0.078,511 0.023,512 0.085,513 0.027,514 -0.09,515 -0.01,516 -0.087,517 0.039,518 -0.06,519 0.014,520 -0.016,521 -0.119,522 -0.035,523 -0.003,524 -0.097,525 -0.022,526 0.045,527 0.063,528 0.054,529 0.01,530 0.074,531 3.789,532 6.343,533 0.277,534 74.967,535 1.003,536 1.135,537 3.998,538 15.983,539 0.605,540 3.912,541 4.29,542 4.595,543 4.898,544 5.204,545 5.493,546 5.69,547 5.894,548 6.057,549 6.131,550 8.487,551 0.569,552 664.92,553 3.912,554 5.493,555 6.368,556 7.298,557 8.224,558 9.18,559 10.132,560 11.104,561 12.072,562 13.054,569 103,570 6,572 49,573 105,574 36,578 3,579 3,580 6,581 7,582 5,583 17,584 8,585 28,586 4,587 6,588 4,589 1,591 7,592 56,593 11,594 3,595 11,597 0.333,598 11,600 3,604 2,610 4,611 1,612 3,613 3,615 1,616 7,617 47,618 3,619 13,620 4,621 5,622 3,623 10.7,624 3,625 4,627 4,628 27.75,629 19.933,630 10.549,631 7.136,632 0.624,633 1.073,634 0.838,635 13.849,636 9.235,637 4.025,638 4.477,639 4.828,640 5.17,641 5.533,642 5.889,643 6.155,644 6.409,645 6.625,646 6.765,647 1,648 88,649 18.308,650 8.609,651 8.002,652 33.582,653 28.235,654 2.502,655 117.583,656 623.868,657 142.524,659 272.629,660 142.524,661 896.498,663 61.776,664 32.949,665 137.526,666 129.345,667 53.556,669 623.868,670 623.868,671 142.524,672 272.629,673 517.928,674 250.519,675 128.05,677 94.725,678 38.322,679 9.476,680 623.868,681 272.629,682 142.524,683 623.868,684 71.271,685 71.253,686 272.629,687 623.868,688 272.629,689 142.524,690 0.584,691 0.343,692 0.172,693 0.1,694 30,695 18,696 0.181,697 19,698 2,699 1.308,700 4.84,701 520.754,702 0.308,703 13,704 259.066,705 39.349,706 16.542,707 8.384,708 272.629,711 128.05,712 1039.02,713 55,714 52.485,715 1.572,717 -2.273,718 103.341,719 116.929,720 0.202,721 0.437,722 0.68,723 0.814,724 0.847,725 0.853,726 5.357,727 2.142,728 6.444,729 6.593,730 4.977,731 5.165,732 3.74,733 7.435,734 4.905,735 6.569,736 1.825,737 8.136,738 6.164,739 4.977,740 5.231,741 3.268,742 9.019,743 4.855,744 7.927,745 1.787,746 9.964,747 5.428,748 6.799,749 7.154,750 5.119,751 12.223,752 6.646,753 9.325,754 1.697,755 11.879,756 4.845,757 7.636,758 8.01,759 5.396,760 14.667,761 7.43,762 10.765,763 1.59,764 13.853,765 4.225,766 9.068,767 9.524,768 6.724,769 17.577,770 8.825,771 12.236,772 1.415,773 15.869,774 3.506,775 10.231,776 10.689,777 7.322,778 20.3,779 9.939,780 13.731,781 1.247,782 17.917,783 3.466,784 11.579,785 12.092,786 8.431,787 23.156,788 11.244,789 3.999,790 1.221,791 19.988,792 2.991,793 12.863,794 13.382,795 9.183,796 25.968,797 12.481,798 3.543,799 17.67,800 22.079,801 2.324,802 14.205,803 14.761,804 10.189,805 28.821,806 13.777,807 2.996,808 13.941,809 24.184,810 4.139,811 15.535,812 16.104,813 11.018,814 31.665,815 15.061,816 2.679,817 10.684,818 26.301,819 3.811,820 16.885,821 17.484,822 11.973,823 34.523,824 16.365,825 2.669,826 9.94,827 28.427,828 3.404,829 18.236,830 18.853,831 12.84,832 37.38,833 17.669,834 2.455,835 8.477,836 30.561,837 3.179,838 19.595,839 20.239,840 13.771,841 40.243,842 18.982,843 2.309,844 7.724,845 32.701,846 2.933,847 20.957,848 21.623,849 14.657,850 43.106,851 20.297,852 31875,853 49514,854 29.819,855 62.319,856 74.298,857 77.584,858 80.316,859 73.483,860 73.353,861 80.459,862 24.134,863 228.988,864 70.807,865 6.034,866 6.4,867 8.705,868 6.043,869 5.999,870 6.74,871 4.309,872 27.303,873 5.819,874 35.199,875 1.516,876 1.583,877 1.639,878 1.5,879 1.497,880 1.642,881 0.493,882 4.673,883 1.445,884 4.092,885 4.104,886 4.037,887 3.978,888 7.439,889 3.988,890 3.817,891 3.856,892 3.758,893 3.671,894 7.431,895 3.67,896 3.795,897 3.841,898 3.648,899 3.657,900 7.43,901 3.654,902 3.758,903 3.8,904 3.637,905 3.627,906 7.43,907 3.619,908 3.713,909 3.743,910 3.61,911 3.588,912 6.487,913 3.59,914 3.613,915 3.652,916 3.491,917 3.437,918 6.446,919 3.442,920 3.575,921 3.63,922 3.434,923 3.411,924 6.397,925 3.403,926 3.534,927 3.59,928 3.389,929 3.389,930 4.683,931 3.377,932 0.103,933 0.091,934 0.179,935 0.101,936 0.082,937 5.034,938 0.084,939 4.446,940 0.051,941 8.752,942 0.361,943 4.957,944 0.078,945 3.999,946 4.139,947 2.515,948 17.67,949 3.819,950 1.802,951 1.769,952 2.041,953 1.977,954 1.383,955 1.99,956 1.79,957 1.746,958 2.041,959 1.955,960 1.382,961 1.985,962 1.767,963 1.729,964 1.949,965 1.928,966 1.33,967 1.942,968 1.761,969 1.715,970 1.914,971 1.891,972 1.254,973 1.894,974 1.713,975 1.683,976 1.885,977 1.875,978 1.13,979 1.874,980 1.6,981 1.561,982 1.857,983 1.793,984 1.127,985 1.811,986 1.569,987 1.51,988 1.848,989 1.767,990 1.057,991 1.793,992 1.546,993 1.495,994 1.769,995 1.739,996 0.978,997 1.75,998 4.595,1000 5.958,1001 3.045,1002 7.517,1003 5.733,1004 9.184,1005 8.089,1006 10.924,1007 11.552,1008 35.973,1009 8.618,1010 23.336,1011 -6.764,1012 -6.916,1013 58.613,1014 139.327,1015 301.213,1016 468.034,1017 560.406,1018 583.425,1019 587.425,1020 277.596,1021 8.611,1022 165.89,1023 165.89,1024 17,1025 13.527,1026 2.807,1027 2.807,1028 112.736,1029 226,1030 352,1031 0.243,1032 360.309,1033 675.13,1034 870.914,1035 62554,1036 35.156,1037 0.748,1038 0.623,1039 35.156,1040 29.264,1041 22.076,1042 0.451,1043 0.355,1044 17.173,1045 21.172,1046 16.58,1047 13.841,1048 22.076,1049 17.394,1050 20.613,1051 0.286,1052 0.193,1053 20.613,1054 13.919,1055 16.916,1056 0.173,1057 0.104,1058 16.916,1059 10.187,1060 13.051,1061 0.098,1062 0.054,1063 13.051,1064 7.155,1065 10.772,1066 0.06,1067 0.029,1068 10.772,1069 5.173,1070 0.373,1071 139.531,1072 0.183,1073 40.096,1074 0.695,1075 242,1076 754.333,1077 276.432,1078 688.542,1079 900.49,1080 636,1081 291,1082 632.091,1083 326.878,1084 621.04,1085 932.9,1086 583,1087 7.699} {0 CHEMBL1253557,1 1.379,2 13.458,3 5.877,4 34.536,5 173.043,6 6.656,8 4.682,9 4.79,10 4.115,11 4.125,12 5.729,13 4.098,14 5.308,15 5.481,16 4.559,17 4.54,18 6.379,19 4.499,20 5.658,21 5.837,22 4.808,23 4.767,24 6.81,25 4.738,26 5.844,27 6.022,28 4.928,29 4.895,30 6.991,31 4.872,32 5.936,33 6.112,34 5.025,35 4.983,36 7.123,37 4.962,38 5.986,39 6.157,40 5.12,41 5.081,42 7.217,43 5.051,44 6.133,45 6.325,46 5.096,47 5.149,48 7.395,49 5.086,50 6.162,51 6.392,52 5.05,53 5.146,54 7.341,55 5.067,56 0.112,57 1.291,58 24.084,59 10.797,60 28.943,61 13.897,62 0.858,63 2.085,64 47.33,65 17.539,66 112.715,67 23.82,68 1.582,69 2.696,70 69.409,71 22.335,72 214.992,73 30.497,74 2.037,75 3.107,76 84.794,77 25.469,78 267.663,79 34.703,80 2.744,81 3.372,82 93.907,83 27.613,84 325.61,85 37.468,86 2.377,87 3.72,88 96.835,89 30.752,90 318.492,91 41.913,92 3.406,93 4.092,94 113.855,95 34.075,96 462.813,97 47.388,98 2.716,99 4.153,100 116.129,101 34.936,102 422.932,103 49.848,104 294,105 74,106 0.203,107 0.437,108 0.688,109 0.823,110 0.867,111 0.878,112 3.895,113 1.041,114 -5.24,115 -5.13,116 -4.8,117 35.3,118 8,119 11,120 1,124 1,125 3,128 5,129 16,130 5,131 15,132 1,133 14,134 1,135 20,136 4,137 1,138 3,139 8,140 3,141 25,142 2,144 4,145 13,146 7,147 18,148 2,150 5,151 19,152 6,153 21,154 4,156 4,157 26,158 11,159 24,160 3,162 3,163 20,164 4,165 27,166 3,167 5,168 24,169 6,170 25,171 2,172 7,173 23,174 5512,175 30.989,176 30.989,177 30.989,178 30.989,179 30.989,180 29.529,181 33.078,182 18.162,183 31.485,184 24.4,185 24.4,186 24.4,187 24.4,188 24.4,189 22.174,190 38.323,191 8.301,192 25.224,193 5.293,194 3.702,195 1.997,196 1.079,197 0.785,198 0.706,199 4.564,200 1303,201 6.557,203 202.035,205 136.15,208 401.872,211 1.75,212 110.861,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 108,221 646,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.994,233 7.73,234 4.541,235 3.577,236 3.82,237 2.443,238 14.404,239 3.444,240 4.19,241 3.77,242 6.857,243 3.996,244 3.045,245 3.41,246 11.092,247 2.889,248 4.039,249 3.713,250 6.719,251 3.675,252 2.692,253 3.281,254 2.443,255 9.941,256 2.646,257 3.815,258 3.68,259 6.1,260 3.63,261 2.669,262 2.941,263 1.739,264 8.477,265 2.537,266 3.703,267 3.591,268 5.837,269 3.415,270 2.457,271 2.868,272 1.066,273 7.745,274 2.337,275 3.567,276 3.368,277 5.506,278 3.288,279 2.302,280 2.698,281 0.91,282 6.624,283 2.248,284 3.534,285 3.237,286 5.295,287 3.237,288 2.235,289 2.668,290 0.38,291 6.252,292 2.214,293 3.296,294 2.848,295 5.166,296 3.102,297 2.136,298 2.328,299 0.286,300 5.96,301 2.041,302 2.905,303 2.458,304 4.961,305 2.806,306 1.821,307 1.893,308 0.286,309 5.359,310 1.792,311 2.881,312 2.27,313 4.915,314 2.687,315 1.698,316 1.853,317 0.286,318 4.841,319 1.667,320 2.787,321 2.147,322 4.778,323 2.529,324 1.593,325 1.781,327 4.191,328 1.464,329 2.752,330 1.91,331 4,332 2.373,333 1.419,334 1.698,336 3.505,337 1.337,338 2.348,339 1.828,340 3.914,341 2.231,342 1.234,343 1.313,345 3.002,346 1.226,347 2.277,348 1.539,349 3.771,350 2.174,351 1.192,352 1.259,353 2.325,354 1.155,355 22,356 0.458,357 1.642,358 0.034,359 39.25,360 0.818,361 10,362 0.208,363 29.25,364 0.609,365 84.882,366 1.768,367 59,368 0.578,369 44.864,370 0.935,371 6.63,372 0.138,373 15.901,374 0.331,375 0.288,376 0.068,377 0.295,378 0.762,379 1.44,380 0.896,381 1.412,382 0.681,383 1.216,384 0.664,385 1.218,386 0.771,387 1.194,388 0.534,389 1.033,390 1.098,391 1.106,392 0.925,393 1.077,394 0.889,395 0.975,396 1.396,397 1.063,398 1.062,399 1.033,400 1.215,401 0.975,402 1.428,403 0.933,404 1.069,405 0.911,406 1.278,407 0.904,408 1.139,409 1.18,410 1.01,411 1.157,412 1.141,413 1.066,414 1.189,415 1.064,416 1.122,417 1.063,418 1.222,419 1.074,420 1.069,421 0.968,422 0.947,423 0.955,424 1,425 0.926,426 13,427 0.563,428 8.222,429 6.653,430 4.79,431 4.068,432 3.083,433 2.148,434 1.595,435 0.976,436 29509,437 77380,438 1.877,439 52.9,440 32,441 5,443 2,444 6,445 6,446 3,447 1.857,448 1.679,449 3.522,450 0.106,451 140.687,452 1.379,453 2.97,454 4.676,455 5.593,456 5.888,457 5.966,458 3.081,459 5.418,460 5.542,461 3.764,462 4246.04,463 9.945,464 76572.8,465 680.587,466 1.815,467 5.446,468 0.26,469 0.007,470 0.111,471 0.072,472 0.047,473 0.036,474 0.025,475 0.019,476 0.014,477 0.01,478 0.602,479 0.17,480 0.63,481 2.301,482 275.586,483 -0.037,484 -0.072,485 0.031,486 -0.059,487 -0.064,488 -0.005,489 0.198,490 -0.047,491 0.19,492 -0.03,493 0.123,494 0.064,495 0.054,496 -0.021,497 0.099,498 -0.008,499 0.041,500 0.048,501 -0.082,502 -0.013,503 -0.002,504 -0.005,505 -0.092,506 0.013,507 -0.04,508 0.104,509 0.007,510 0.101,511 -0.075,512 0.071,513 0.064,514 -0.09,515 0.025,516 -0.085,517 0.016,518 -0.046,519 0.054,520 -0.036,521 -0.078,522 -0.05,523 0.03,524 -0.09,525 0.006,526 0.017,527 0.063,528 0.026,529 0.079,530 0.054,531 3.827,532 6.478,533 0.271,534 64.528,535 1.008,536 1.135,537 4.013,538 16.105,539 0.608,540 3.932,541 4.317,542 4.635,543 4.956,544 5.263,545 5.587,546 5.826,547 6.054,548 6.215,549 6.29,550 7.652,551 0.576,552 678.9,553 3.932,554 5.517,555 6.399,556 7.335,557 8.266,558 9.228,559 10.185,560 11.163,561 12.134,562 13.12,569 102,570 7,572 50,573 104,574 36,578 3,579 3,580 6,581 8,582 5,583 15,584 9,585 27,586 4,587 7,588 5,589 1,591 8,592 54,593 12,594 2,595 12,597 0.333,598 12,600 2,604 2,610 5,611 1,612 3,613 2,615 1,616 8,617 48,618 2,619 11,620 5,621 5,622 3,623 11.8,624 2,625 5,627 5,628 28.583,629 20.317,630 10.84,631 7.086,632 0.654,633 1.076,634 0.847,635 13.779,636 9.318,637 4.06,638 4.522,639 4.875,640 5.236,641 5.587,642 5.979,643 6.284,644 6.568,645 6.787,646 6.936,647 1,648 92,649 18.696,650 8.789,651 8.057,652 33.935,653 28.265,654 2.557,655 122.75,656 612.097,657 153.471,659 266.091,660 153.471,661 878.188,663 70.602,664 27.88,665 94.843,666 161.681,667 64.556,669 612.097,670 612.097,671 153.471,672 266.091,673 506.157,674 286.664,675 85.367,677 98.481,678 45.513,679 9.476,680 612.097,681 266.091,682 153.471,683 612.097,684 73.393,685 80.078,686 266.091,687 612.097,688 266.091,689 153.471,690 0.583,691 0.347,692 0.18,693 0.101,694 31,695 19,696 0.183,697 19,698 2,699 1.308,700 4.701,701 555.635,702 0.308,703 13,704 266.078,705 40.018,706 16.528,707 8.157,708 266.091,711 85.367,712 1031.66,713 57,714 66.042,715 1.565,717 -3.019,718 102.785,719 115.723,720 0.207,721 0.445,722 0.701,723 0.838,724 0.882,725 0.894,726 5.394,727 2.235,728 6.479,729 6.624,730 5.004,731 5.209,732 3.954,733 7.478,734 4.929,735 6.613,736 2.136,737 8.175,738 6.252,739 5.017,740 5.293,741 3.546,742 9.065,743 4.899,744 7.975,745 1.821,746 10.005,747 5.96,748 6.834,749 7.209,750 5.36,751 12.272,752 6.673,753 9.374,754 1.698,755 11.919,756 5.359,757 7.674,758 8.065,759 5.674,760 14.717,761 7.465,762 10.815,763 1.593,764 13.892,765 4.841,766 9.104,767 9.573,768 6.978,769 17.625,770 8.851,771 12.284,772 1.419,773 15.907,774 4.191,775 10.267,776 10.734,777 7.594,778 20.347,779 9.966,780 13.777,781 1.234,782 17.954,783 3.505,784 11.613,785 12.133,786 8.689,787 23.199,788 11.268,789 4.001,790 1.192,791 20.024,792 3.002,793 12.897,794 13.419,795 9.449,796 26.009,797 12.504,798 3.577,799 17.674,800 22.114,801 2.325,802 14.238,803 14.794,804 10.446,805 28.858,806 13.799,807 3.045,808 14.404,809 24.218,810 4.141,811 15.568,812 16.135,813 11.277,814 31.699,815 15.082,816 2.692,817 11.092,818 26.334,819 3.82,820 16.917,821 17.512,822 12.227,823 34.553,824 16.385,825 2.669,826 9.941,827 28.459,828 3.41,829 18.268,830 18.88,831 13.094,832 37.407,833 17.689,834 2.457,835 8.477,836 30.591,837 3.281,838 19.626,839 20.265,840 14.021,841 40.266,842 19.001,843 2.302,844 7.745,845 32.73,846 2.941,847 20.987,848 21.648,849 14.906,850 43.127,851 20.316,852 30537,853 49787,854 30.224,855 62.012,856 76.045,857 79.857,858 83.177,859 75.117,860 75.023,861 83.191,862 29.592,863 236.106,864 72.347,865 6.036,866 6.401,867 8.705,868 6.042,869 6.001,870 6.743,871 4.309,872 27.307,873 5.821,874 36.691,875 1.521,876 1.597,877 1.664,878 1.502,879 1.5,880 1.664,881 0.592,882 4.722,883 1.447,884 4.096,885 4.107,886 4.042,887 3.981,888 7.441,889 3.991,890 3.817,891 3.848,892 3.759,893 3.662,894 7.431,895 3.67,896 3.772,897 3.809,898 3.648,899 3.636,900 7.43,901 3.632,902 3.726,903 3.754,904 3.624,905 3.597,906 7.43,907 3.6,908 3.708,909 3.748,910 3.606,911 3.536,912 7.43,913 3.542,914 3.666,915 3.711,916 3.548,917 3.5,918 6.486,919 3.497,920 3.574,921 3.629,922 3.43,923 3.41,924 6.397,925 3.402,926 3.532,927 3.587,928 3.379,929 3.392,930 4.721,931 3.382,932 0.101,933 0.089,934 0.175,935 0.099,936 0.08,937 5.036,938 0.083,939 4.447,940 0.05,941 8.752,942 0.353,943 4.958,944 0.076,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.802,951 1.774,952 2.041,953 1.979,954 1.383,955 1.987,956 1.782,957 1.749,958 1.966,959 1.949,960 1.346,961 1.963,962 1.767,963 1.728,964 1.932,965 1.907,966 1.257,967 1.906,968 1.715,969 1.685,970 1.915,971 1.886,972 1.168,973 1.888,974 1.655,975 1.602,976 1.904,977 1.834,978 1.166,979 1.853,980 1.639,981 1.582,982 1.878,983 1.823,984 1.13,985 1.851,986 1.597,987 1.557,988 1.856,989 1.79,990 1.056,991 1.809,992 1.545,993 1.493,994 1.769,995 1.737,996 0.978,997 1.749,998 4.615,1000 5.984,1001 3.045,1002 7.55,1003 5.733,1004 9.224,1005 8.089,1006 10.97,1007 13.105,1008 24.038,1009 4.97,1010 29.761,1011 -6.894,1012 -6.818,1013 58.801,1014 140.687,1015 302.955,1016 476.925,1017 570.509,1018 600.548,1019 608.548,1020 290.115,1021 8.663,1022 171.96,1023 171.96,1024 17,1025 13.591,1026 3,1027 3,1028 116.011,1029 206,1030 346,1031 0.27,1032 361.378,1033 681.28,1034 873.522,1035 63314,1036 36.026,1037 0.751,1038 0.619,1039 36.026,1040 29.719,1041 22.53,1042 0.451,1043 0.347,1044 17.096,1045 21.499,1046 16.475,1047 13.756,1048 22.53,1049 17.344,1050 20.962,1051 0.283,1052 0.185,1053 20.962,1054 13.685,1055 17.336,1056 0.17,1057 0.097,1058 17.336,1059 9.938,1060 13.867,1061 0.098,1062 0.05,1063 13.867,1064 7.087,1065 10.912,1066 0.057,1067 0.026,1068 10.912,1069 5.066,1070 0.405,1071 143.098,1072 0.182,1073 39.997,1074 0.805,1075 248,1076 825.655,1077 286.86,1078 748.074,1079 979.17,1080 692,1081 300,1082 689.97,1083 339.532,1084 673.682,1085 1012.54,1086 633,1087 8.602} {0 CHEMBL1253558,1 1.35,2 14.615,3 7.702,4 59.313,5 191.447,6 6.448,8 4.784,9 4.897,10 4.188,11 4.233,12 5.795,13 4.195,14 5.414,15 5.596,16 4.614,17 4.648,18 6.439,19 4.589,20 5.768,21 5.965,22 4.852,23 4.867,24 6.863,25 4.817,26 5.936,27 6.129,28 4.967,29 4.984,30 7.032,31 4.941,32 6.02,33 6.211,34 5.069,35 5.061,36 7.166,37 5.025,38 6.065,39 6.246,40 5.161,41 5.144,42 7.269,43 5.105,44 6.19,45 6.386,46 5.147,47 5.207,48 7.433,49 5.143,50 6.219,51 6.444,52 5.12,53 5.224,54 7.387,55 5.145,56 0.066,57 1.444,58 27.501,59 12.156,60 25,61 15.921,62 0.793,63 2.335,64 53.17,65 19.77,66 107.053,67 27.2,68 1.498,69 3.007,70 77.652,71 25.13,72 209.459,73 35.017,74 1.9,75 3.415,76 92.999,77 28.237,78 254.242,79 39.263,80 2.574,81 3.673,82 102.109,83 30.289,84 306.935,85 41.976,86 2.317,87 3.983,88 105.803,89 32.989,90 315.159,91 45.658,92 3.308,93 4.328,94 120.964,95 36.019,96 453.983,97 50.483,98 2.535,99 4.449,100 122.445,101 37.353,102 407.671,103 53.206,104 306,105 78,106 0.194,107 0.41,108 0.653,109 0.793,110 0.843,111 0.853,112 3.973,113 1.075,114 -5.94,115 -5.79,116 -5.39,117 35.1,118 8,119 15,120 1,124 1,125 3,128 5,129 20,130 5,131 15,132 1,133 18,134 1,135 20,136 4,137 1,138 3,139 12,140 3,141 25,142 2,144 4,145 16,146 7,147 20,148 2,150 5,151 21,152 6,153 23,154 4,156 4,157 27,158 11,159 26,160 3,162 3,163 23,164 4,165 29,166 3,167 5,168 28,169 6,170 27,171 2,172 7,173 28,174 7284,175 33.817,176 33.817,177 33.817,178 33.817,179 33.817,180 32.357,181 33.078,182 20.186,183 34.313,184 26.4,185 26.4,186 26.4,187 26.4,188 26.4,189 24.174,190 38.323,191 9.348,192 27.224,193 5.483,194 3.986,195 2.302,196 1.33,197 0.983,198 0.913,199 4.644,200 1527,201 6.856,203 226.388,205 153.396,208 451.253,211 1.947,212 114.121,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 116,221 760,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.994,233 7.73,234 4.541,235 3.577,236 3.82,237 2.443,238 14.404,239 3.444,240 4.19,241 3.77,242 6.857,243 3.996,244 3.045,245 3.41,246 11.092,247 2.889,248 4.039,249 3.713,250 6.719,251 3.675,252 2.692,253 3.281,254 2.443,255 9.941,256 2.646,257 3.815,258 3.68,259 6.1,260 3.63,261 2.669,262 2.941,263 1.739,264 8.477,265 2.537,266 3.703,267 3.591,268 5.837,269 3.415,270 2.457,271 2.868,272 1.066,273 7.745,274 2.338,275 3.567,276 3.368,277 5.506,278 3.288,279 2.302,280 2.699,281 0.91,282 6.625,283 2.248,284 3.539,285 3.238,286 5.295,287 3.254,288 2.252,289 2.671,290 0.38,291 6.258,292 2.234,293 3.296,294 2.848,295 5.166,296 3.102,297 2.136,298 2.328,299 0.286,300 5.975,301 2.041,302 2.906,303 2.458,304 4.964,305 2.809,306 1.825,307 1.895,308 0.286,309 5.367,310 1.794,311 2.882,312 2.27,313 4.916,314 2.775,315 1.776,316 1.853,317 0.286,318 4.843,319 1.771,320 2.799,321 2.147,322 4.78,323 2.684,324 1.695,325 1.797,327 4.203,328 1.665,329 2.786,330 1.911,331 4.001,332 2.529,333 1.593,334 1.78,336 3.513,337 1.464,338 2.752,339 1.829,340 3.914,341 2.374,342 1.419,343 1.698,345 3.488,346 1.338,347 2.352,348 1.828,349 3.793,350 2.248,351 1.254,352 1.321,353 3.001,354 1.241,355 24,356 0.462,357 1.642,358 0.032,359 41.25,360 0.793,361 10,362 0.192,363 31.25,364 0.601,365 95.774,366 1.842,367 64.2,368 0.563,369 46.628,370 0.897,371 6.63,372 0.127,373 17.901,374 0.344,375 0.264,376 0.063,377 0.271,378 0.757,379 1.446,380 0.933,381 1.42,382 0.675,383 1.241,384 0.657,385 1.247,386 0.82,387 1.227,388 0.527,389 1.081,390 1.068,391 1.093,392 0.919,393 1.068,394 0.866,395 0.974,396 1.382,397 1.057,398 1.049,399 1.03,400 1.21,401 0.974,402 1.415,403 0.945,404 1.039,405 0.922,406 1.273,407 0.901,408 1.224,409 1.154,410 1.019,411 1.127,412 1.227,413 1.04,414 1.294,415 1.044,416 1.127,417 1.037,418 1.326,419 1.044,420 1.171,421 0.989,422 0.986,423 0.974,424 1.098,425 0.943,426 13,427 0.711,428 8.222,429 6.653,430 4.87,431 4.123,432 3.165,433 2.21,434 1.62,435 1.085,436 37953,437 91112,438 1.886,439 54.4,440 40,441 5,443 2,444 6,445 6,446 3,447 1.875,448 1.7,449 3.656,450 0.069,451 153.893,452 1.35,453 2.847,454 4.531,455 5.503,456 5.85,457 5.92,458 3.223,459 5.455,460 5.654,461 3.906,462 5179.92,463 10.172,464 100516,465 778.949,466 1.783,467 5.571,468 0.241,469 0.007,470 0.105,471 0.069,472 0.046,473 0.035,474 0.025,475 0.018,476 0.013,477 0.01,478 0.57,479 0.17,480 0.5,481 2.489,482 307.241,483 -0.029,484 -0.065,485 0.031,486 -0.053,487 -0.056,488 -0.005,489 0.203,490 -0.069,491 0.157,492 -0.055,493 0.127,494 0.029,495 0.079,496 -0.017,497 0.113,498 -0.004,499 0.059,500 0.054,501 -0.052,502 -0.011,503 0.02,504 -0.003,505 -0.074,506 0.021,508 0.088,509 0.048,510 0.089,511 -0.046,512 0.08,513 0.074,514 -0.074,515 0.046,516 -0.067,517 0.022,518 -0.023,519 0.062,520 -0.014,521 -0.054,522 -0.027,523 0.04,524 -0.061,525 -0.002,526 0.015,527 0.046,528 0.021,529 0.079,530 0.041,531 3.831,532 6.669,533 0.25,534 79.896,535 1.003,536 1.135,537 4.71,538 22.185,539 0.606,540 4.007,541 4.369,542 4.673,543 4.984,544 5.288,545 5.606,546 5.846,547 6.075,548 6.24,549 6.332,550 8.378,551 0.569,552 735.02,553 4.007,554 5.58,555 6.45,556 7.376,557 8.299,558 9.254,559 10.205,560 11.178,561 12.147,562 13.13,569 114,570 7,572 54,573 116,574 40,578 3,579 3,580 6,581 8,582 5,583 19,584 9,585 31,586 4,587 7,588 5,589 1,591 8,592 62,593 12,594 2,595 12,597 0.333,598 12,600 2,604 2,610 5,611 1,612 3,613 2,615 1,616 8,617 52,618 2,619 15,620 5,621 5,622 3,623 10.5,624 2,625 5,627 5,628 30.583,629 22.317,630 11.84,631 8.086,632 0.634,633 1.072,634 0.851,635 16.288,636 9.448,637 4.127,638 4.564,639 4.905,640 5.257,641 5.609,642 5.994,643 6.299,644 6.582,645 6.802,646 6.961,647 1,648 96,649 20.24,650 9.39,651 7.976,652 37.201,653 30.931,654 2.476,655 128.75,656 706.266,657 163.609,659 266.091,660 163.609,661 972.357,663 70.602,664 38.018,665 94.843,666 161.681,667 64.556,669 706.266,670 706.266,671 163.609,672 266.091,673 600.326,674 286.664,675 85.367,677 108.62,678 45.513,679 9.476,680 706.266,681 266.091,682 163.609,683 706.266,684 83.531,685 80.078,686 266.091,687 706.266,688 266.091,689 163.609,690 0.577,691 0.339,692 0.174,693 0.098,694 31,695 19,696 0.198,697 23,698 2,699 1.308,700 5.038,701 607.904,702 0.308,703 13,704 292.423,705 43.985,706 19.256,707 9.831,708 266.091,711 85.367,712 1135.97,713 61,714 66.941,715 1.575,717 -2.929,718 114.319,719 129.384,720 0.198,721 0.417,722 0.663,723 0.805,724 0.856,725 0.866,726 5.447,727 2.252,728 6.515,729 6.625,730 5.056,731 5.252,732 3.954,733 7.496,734 4.985,735 6.65,736 2.136,737 8.197,738 6.258,739 5.017,740 5.293,741 3.546,742 9.065,743 4.899,744 8.001,745 1.825,746 10.017,747 5.975,748 6.86,749 7.226,750 5.36,751 12.274,752 6.703,753 9.392,754 1.776,755 11.926,756 5.367,757 7.674,758 8.065,759 5.674,760 14.717,761 7.465,762 10.826,763 1.695,764 13.896,765 4.843,766 9.112,767 9.579,768 6.978,769 17.625,770 8.862,771 12.291,772 1.593,773 15.909,774 4.203,775 10.267,776 10.734,777 7.594,778 20.347,779 9.966,780 13.782,781 1.419,782 17.955,783 3.513,784 11.616,785 12.134,786 8.689,787 23.199,788 11.271,789 4.001,790 1.254,791 20.025,792 3.488,793 12.897,794 13.419,795 9.449,796 26.009,797 12.504,798 3.577,799 17.674,800 22.114,801 3.001,802 14.239,803 14.795,804 10.446,805 28.858,806 13.8,807 3.045,808 14.404,809 24.218,810 4.141,811 15.568,812 16.135,813 11.277,814 31.699,815 15.082,816 2.692,817 11.092,818 26.334,819 3.82,820 16.917,821 17.513,822 12.227,823 34.553,824 16.386,825 2.669,826 9.941,827 28.459,828 3.41,829 18.268,830 18.88,831 13.094,832 37.407,833 17.689,834 2.457,835 8.477,836 30.591,837 3.281,838 19.626,839 20.265,840 14.021,841 40.266,842 19.001,843 2.302,844 7.745,845 32.73,846 2.941,847 20.987,848 21.648,849 14.906,850 43.127,851 20.316,852 39149,853 61167,854 32.997,855 69.057,856 81.035,857 84.95,858 88.325,859 80.186,860 80.08,861 88.243,862 29.592,863 246.26,864 77.402,865 6.036,866 6.401,867 8.705,868 6.042,869 6.001,870 6.743,871 4.309,872 27.307,873 5.821,874 38.859,875 1.501,876 1.573,877 1.636,878 1.485,879 1.483,880 1.634,881 0.548,882 4.56,883 1.433,884 4.098,885 4.11,886 4.044,887 3.982,888 7.441,889 3.993,890 3.82,891 3.859,892 3.76,893 3.673,894 7.431,895 3.671,896 3.788,897 3.833,898 3.66,899 3.648,900 7.43,901 3.647,902 3.768,903 3.809,904 3.631,905 3.634,906 7.43,907 3.624,908 3.721,909 3.754,910 3.624,911 3.597,912 7.43,913 3.6,914 3.684,915 3.722,916 3.573,917 3.51,918 6.486,919 3.513,920 3.618,921 3.662,922 3.487,923 3.453,924 6.397,925 3.453,926 3.569,927 3.625,928 3.427,929 3.409,930 4.722,931 3.401,932 0.093,933 0.082,934 0.162,935 0.092,936 0.074,937 5.036,938 0.077,939 4.447,940 0.047,941 8.752,942 0.327,943 4.958,944 0.071,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.81,951 1.778,952 2.042,953 1.985,954 1.384,955 1.993,956 1.788,957 1.751,958 2.04,959 1.952,960 1.382,961 1.984,962 1.773,963 1.73,964 1.958,965 1.94,966 1.344,967 1.951,968 1.76,969 1.713,970 1.923,971 1.893,972 1.257,973 1.897,974 1.715,975 1.685,976 1.914,977 1.884,978 1.167,979 1.887,980 1.65,981 1.595,982 1.878,983 1.833,984 1.13,985 1.853,986 1.597,987 1.558,988 1.857,989 1.793,990 1.127,991 1.81,992 1.571,993 1.516,994 1.847,995 1.765,996 1.056,997 1.789,998 4.691,1000 6.043,1001 3.045,1002 7.591,1003 5.733,1004 9.252,1005 8.089,1006 10.987,1007 13.495,1008 24.261,1009 8.976,1010 30.168,1011 -6.903,1012 -6.833,1013 64.908,1014 153.893,1015 324.515,1016 516.493,1017 627.361,1018 666.91,1019 674.91,1020 330.867,1021 8.814,1022 171.96,1023 171.96,1024 17,1025 13.602,1026 3,1027 3,1028 132.5,1029 240,1030 386,1031 0.258,1032 399.747,1033 750.48,1034 967.143,1035 78614,1036 38.855,1037 0.747,1038 0.626,1039 38.855,1040 32.548,1041 24.53,1042 0.454,1043 0.358,1044 19.096,1045 23.499,1046 18.436,1047 15.423,1048 24.53,1049 19.344,1050 22.377,1051 0.287,1052 0.194,1053 22.377,1054 15.099,1055 18.355,1056 0.173,1057 0.103,1058 18.355,1059 10.968,1060 14.47,1061 0.1,1062 0.053,1063 14.47,1064 7.755,1065 11.532,1066 0.059,1067 0.028,1068 11.532,1069 5.544,1070 0.392,1071 155.098,1072 0.174,1073 42.917,1074 0.759,1075 264,1076 841.655,1077 302.86,1078 764.72,1079 1002.21,1080 708,1081 316,1082 705.97,1083 355.532,1084 690.33,1085 1035.6,1086 649,1087 7.796} {0 CHEMBL1253559,1 1.39,2 13.608,3 6.418,4 41.189,5 183.987,6 6.921,7 0.111,8 4.702,9 4.803,10 4.176,11 4.176,12 5.779,13 4.154,14 5.311,15 5.471,16 4.619,17 4.591,18 6.415,19 4.557,20 5.661,21 5.831,22 4.861,23 4.811,24 6.838,25 4.786,26 5.857,27 6.031,28 4.963,29 4.92,30 7.019,31 4.9,32 5.939,33 6.113,34 5.064,35 5.003,36 7.14,37 4.989,38 5.981,39 6.138,40 5.161,41 5.113,42 7.238,43 5.09,44 6.138,45 6.322,46 5.167,47 5.199,48 7.418,49 5.145,50 6.168,51 6.385,52 5.154,53 5.211,54 7.379,55 5.147,56 0.122,57 1.313,58 23.258,59 10.974,60 31.025,61 13.692,62 0.854,63 2.153,64 45.978,65 18.093,66 113.34,67 23.728,68 1.511,69 2.818,70 67.928,71 23.369,72 210.43,73 30.667,74 2.079,75 3.24,76 84.815,77 26.558,78 278.786,79 34.625,80 2.757,81 3.483,82 93.068,83 28.505,84 333.354,85 37.035,86 2.41,87 3.833,88 94.205,89 31.601,90 326.086,91 41.015,92 3.357,93 4.322,94 112.673,95 35.961,96 465.841,97 47.881,98 2.617,99 4.45,100 115.873,101 37.383,102 420.011,103 51.068,104 237,105 80,106 0.203,107 0.488,108 0.725,109 0.854,110 0.888,111 0.891,112 3.955,113 0.997,114 -5.81,115 -5.67,116 -5.28,117 37.9,118 7,119 9,120 1,124 1,125 3,126 5,127 1,128 5,129 20,130 5,131 15,132 1,133 19,134 1,135 22,136 4,137 1,138 3,139 11,140 3,141 27,142 2,144 4,145 13,146 7,147 20,148 2,150 5,151 22,152 6,153 21,154 4,156 4,157 30,158 11,159 26,160 3,162 3,163 25,164 4,165 31,166 3,167 6,168 27,169 6,170 31,171 2,172 9,173 28,174 6542,175 33.188,176 33.188,177 33.188,178 33.188,179 33.188,180 31.039,181 32.188,182 19.392,183 33.684,184 26.413,185 26.413,186 26.413,187 26.413,188 26.413,189 23.238,190 38.075,191 8.974,192 27.233,193 5.297,194 3.337,195 1.716,196 0.831,197 0.595,198 0.576,199 4.633,200 1429,201 6.442,203 214.697,204 152.545,205 144.261,208 425.97,211 1.788,212 113.972,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 114,221 694,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.142,228 2.515,229 17.674,230 3.821,231 4.654,232 3.989,233 7.731,234 4.543,235 3.579,236 3.826,237 2.443,238 14.408,239 3.445,240 4.239,241 3.762,242 6.859,243 4.01,244 3.057,245 3.676,246 11.108,247 2.907,248 4.075,249 3.711,250 6.72,251 3.732,252 2.742,253 3.405,254 1.739,255 9.941,256 2.711,257 4.005,258 3.68,259 6.1,260 3.66,261 2.67,262 3.222,263 1.674,264 8.489,265 2.639,266 3.809,267 3.585,268 6.013,269 3.622,270 2.658,271 2.936,272 1.066,273 8.477,274 2.533,275 3.7,276 3.368,277 5.834,278 3.413,279 2.454,280 2.863,281 0.91,282 7.732,283 2.336,284 3.567,285 3.239,286 5.491,287 3.288,288 2.302,289 2.692,290 0.38,291 6.602,292 2.248,293 3.299,294 2.848,295 5.262,296 3.102,297 2.136,298 2.484,299 0.286,300 6.168,301 2.041,302 3.237,303 2.458,304 5.133,305 2.817,306 1.835,307 2.328,308 0.286,309 5.503,310 1.797,311 2.907,312 2.275,313 4.932,314 2.766,315 1.768,316 1.9,318 4.868,319 1.753,320 2.882,321 2.182,322 4.824,323 2.676,324 1.685,325 1.853,327 4.421,328 1.658,329 2.788,330 2.147,331 4.284,332 2.529,333 1.593,334 1.783,336 3.85,337 1.464,338 2.753,339 1.908,340 3.995,341 2.374,342 1.419,343 1.7,345 3.503,346 1.338,347 2.567,348 1.828,349 3.914,350 2.232,351 1.236,352 1.528,353 3.005,354 1.227,355 23.5,356 0.461,357 1.693,358 0.033,359 47.25,360 0.926,361 16,362 0.314,363 31.25,364 0.613,365 84.438,366 1.656,367 60.5,368 0.587,369 55.076,370 1.08,371 8.52,372 0.167,373 15.545,374 0.305,375 0.248,376 0.064,377 0.298,378 0.757,379 1.332,380 0.854,381 1.305,382 0.68,383 1.132,384 0.674,385 1.172,386 0.767,387 1.15,388 0.544,389 1.006,390 1.065,391 1.123,392 0.915,393 1.096,394 0.85,395 0.988,396 1.425,397 1.045,398 1.067,399 1.016,400 1.24,401 0.964,402 1.436,403 0.885,404 1.034,405 0.862,406 1.284,407 0.853,408 1.197,409 1.152,410 1.039,411 1.131,412 1.203,413 1.059,414 1.172,415 1.029,416 1.09,417 1.026,418 1.226,419 1.036,420 1.055,421 0.967,422 0.918,423 0.952,424 0.985,425 0.91,426 13,427 0.729,428 8.667,429 6.715,430 4.981,431 4.165,432 3.145,433 2.304,434 1.733,435 1.15,436 36187,437 96189,438 1.925,439 50.5,440 27,441 10,443 2,444 4,445 6,446 3,447 1.871,448 1.734,449 3.549,450 0.078,451 143.136,452 1.39,453 3.349,454 4.971,455 5.856,456 6.092,457 6.111,458 3.106,459 5.398,460 5.631,461 3.791,462 4833.43,463 10.125,464 90957,465 688.71,466 1.794,467 5.546,468 0.241,469 0.008,470 0.108,471 0.069,472 0.047,473 0.035,474 0.024,475 0.018,476 0.013,477 0.01,478 0.573,479 0.17,480 0.5,481 2.03,482 297.621,483 -0.039,484 -0.049,485 0.034,486 -0.037,487 -0.069,488 0.008,489 0.193,490 -0.034,491 0.175,492 -0.02,493 0.118,494 0.059,495 0.067,496 -0.057,497 0.089,498 -0.045,499 0.058,500 0.017,501 -0.089,502 -0.025,503 -0.017,504 -0.019,505 -0.098,506 -0.003,507 -0.036,508 0.123,509 0.031,510 0.122,511 -0.073,512 0.097,513 0.045,514 -0.085,515 -0.016,516 -0.086,517 -0.01,518 -0.068,519 0.062,520 -0.012,521 -0.059,522 -0.026,523 0.027,524 -0.065,525 0.016,526 0.023,527 0.088,528 0.034,529 0.089,530 0.072,531 3.859,532 6.838,533 0.373,534 69.674,535 1.009,536 1.129,537 4.579,538 20.972,539 0.624,540 4.007,541 4.394,542 4.718,543 5.03,544 5.342,545 5.638,546 5.886,547 6.125,548 6.315,549 6.423,550 7.872,551 0.595,552 712.91,553 4.007,554 5.595,555 6.479,556 7.41,557 8.339,558 9.295,559 10.248,560 11.22,561 12.188,562 13.169,565 5,566 1,567 6,568 1,569 103,570 13,571 1,572 54,573 106,574 39,575 6,576 1,577 5,578 4,579 4,580 7,581 7,582 5,583 13,584 15,585 24,586 4,587 7,588 5,589 1,591 8,592 52,593 12,594 2,595 12,597 0.5,598 12,600 2,604 2,605 1,610 4,611 1,612 3,613 2,615 2,616 7,617 51,618 2,619 9,620 5,621 5,622 3,623 11.7,624 2,625 5,627 5,628 29.417,629 20.233,630 11.368,631 6.885,632 1.206,633 1.135,634 0.866,635 13.244,636 10.149,637 4.174,638 4.668,639 5.08,640 5.471,641 5.865,642 6.139,643 6.456,644 6.719,645 7.004,646 7.219,647 1,648 98,649 19.821,650 9.39,651 8.038,652 35.905,653 30.084,654 2.538,655 129.417,656 588.555,657 190.144,659 266.091,660 190.144,661 854.646,663 61.776,664 22.811,665 142.224,666 161.681,667 67.742,669 588.555,670 588.555,671 190.144,672 266.091,673 482.615,674 286.664,675 85.367,677 84.587,678 96.08,679 9.476,680 588.555,681 266.091,682 190.144,683 588.555,684 71.51,685 118.634,686 266.091,687 588.555,688 266.091,689 190.144,690 0.587,691 0.351,692 0.181,693 0.102,694 35,695 20,696 0.17,697 18,698 2,699 1.211,700 4.949,701 614.734,702 0.211,703 19,704 283.294,705 40.574,706 16.647,707 8.085,708 266.091,709 8.131,710 0.187,711 85.367,712 1044.79,713 64,714 67.081,715 1.56,717 -3.324,718 103.901,719 116.308,720 0.208,721 0.501,722 0.743,723 0.876,724 0.911,725 0.914,726 5.495,727 2.302,728 6.55,729 7.732,730 5.081,731 5.357,732 3.865,733 7.537,734 5.012,735 6.717,736 2.136,737 8.237,738 6.602,739 5.056,740 5.359,741 3.268,742 9.094,743 4.943,744 8.072,745 1.835,746 10.058,747 6.168,748 6.897,749 7.391,750 5.209,751 12.299,752 6.746,753 9.465,754 1.768,755 11.964,756 5.503,757 7.71,758 8.163,759 5.396,760 14.73,761 7.51,762 10.899,763 1.685,764 13.929,765 4.868,766 9.147,767 9.766,768 6.775,769 17.634,770 8.906,771 12.362,772 1.593,773 15.936,774 4.421,775 10.295,776 10.855,777 7.322,778 20.351,779 10.003,780 13.849,781 1.419,782 17.977,783 3.85,784 11.641,785 12.318,786 8.458,787 23.202,788 11.304,789 4.001,790 1.236,791 20.042,792 3.503,793 12.916,794 13.549,795 9.183,796 26.01,797 12.53,798 3.579,799 17.674,800 22.128,801 3.005,802 14.254,803 14.962,804 10.202,805 28.859,806 13.822,807 3.057,808 14.408,809 24.228,810 4.142,811 15.58,812 16.264,813 11.018,814 31.699,815 15.099,816 2.742,817 11.108,818 26.342,819 3.826,820 16.927,821 17.66,822 11.979,823 34.553,824 16.399,825 2.67,826 9.941,827 28.465,828 3.676,829 18.275,830 19.001,831 12.84,832 37.407,833 17.7,834 2.658,835 8.489,836 30.596,837 3.405,838 19.632,839 20.392,840 13.774,841 40.267,842 19.01,843 2.454,844 8.477,845 32.733,846 3.222,847 20.991,848 21.756,849 14.657,850 43.128,851 20.322,852 36468,853 59805,854 33.402,855 64.25,856 82.85,857 86.57,858 88.87,859 81.659,860 81.552,861 93.888,862 27.483,863 255.299,864 78.867,865 6.036,866 6.447,867 8.705,868 6.042,869 6.001,870 7.142,871 4.309,872 27.307,873 5.821,874 36.644,875 1.534,876 1.603,877 1.646,878 1.512,879 1.51,880 1.739,881 0.509,882 4.728,883 1.46,884 4.1,885 4.111,886 4.047,887 3.986,888 7.441,889 3.996,890 3.903,891 3.925,892 3.845,893 3.836,894 7.431,895 3.833,896 3.816,897 3.847,898 3.757,899 3.661,900 7.431,901 3.669,902 3.772,903 3.809,904 3.638,905 3.636,906 7.43,907 3.632,908 3.719,909 3.753,910 3.622,911 3.597,912 7.43,913 3.599,914 3.684,915 3.72,916 3.581,917 3.51,918 6.486,919 3.512,920 3.584,921 3.633,922 3.457,923 3.419,924 6.397,925 3.419,926 3.554,927 3.603,928 3.421,929 3.407,930 4.761,931 3.398,932 0.093,933 0.082,934 0.162,935 0.092,936 0.074,937 5.036,938 0.077,939 4.447,940 0.047,941 8.752,942 0.327,943 4.958,944 0.071,945 4.001,946 4.142,947 2.515,948 17.674,949 3.821,950 1.901,951 1.88,952 2.041,953 2.007,954 1.382,955 2.007,956 1.794,957 1.762,958 2.018,959 1.958,960 1.345,961 1.985,962 1.777,963 1.744,964 1.951,965 1.943,966 1.257,967 1.943,968 1.762,969 1.725,970 1.919,971 1.889,972 1.167,973 1.892,974 1.715,975 1.685,976 1.914,977 1.878,978 1.13,979 1.883,980 1.649,981 1.594,982 1.878,983 1.832,984 1.068,985 1.853,986 1.597,987 1.558,988 1.856,989 1.791,990 1.056,991 1.809,992 1.547,993 1.497,994 1.769,995 1.74,996 0.978,997 1.75,998 4.691,1000 6.061,1001 3.045,1002 7.63,1003 5.733,1004 9.302,1005 8.089,1006 11.041,1007 11.256,1008 24.245,1009 4.318,1010 30.072,1011 -7.124,1012 -6.986,1013 61.274,1014 143.136,1015 344.995,1016 511.983,1017 603.161,1018 627.425,1019 629.425,1020 258.703,1021 8.943,1022 171.96,1023 171.96,1024 23,1025 13.642,1026 3.807,1027 3.459,1028 106.391,1029 224,1030 376,1031 0.223,1032 373.979,1033 702,1034 904.269,1035 91826,1036 37.725,1037 0.74,1038 0.602,1039 37.725,1040 30.692,1041 24.065,1042 0.446,1043 0.332,1044 17.696,1045 23.041,1046 17.097,1047 14.23,1048 24.065,1049 17.944,1050 22.444,1051 0.281,1052 0.178,1053 22.444,1054 14.216,1055 18.982,1056 0.171,1057 0.094,1058 18.982,1059 10.472,1060 15.081,1061 0.099,1062 0.049,1063 15.081,1064 7.416,1065 12.228,1066 0.059,1067 0.026,1068 12.228,1069 5.372,1070 0.336,1071 152.304,1072 0.173,1073 41.94,1074 0.667,1075 268,1076 877.655,1077 306.86,1078 803.221,1079 1059.14,1080 744,1081 325,1082 751.97,1083 365.197,1084 739.779,1085 1109.96,1086 695,1087 7.807} {0 CHEMBL1253560,1 1.374,2 15.404,3 7.936,4 62.985,5 209.124,6 6.982,7 0.197,8 4.795,9 4.896,10 4.282,11 4.299,12 5.874,13 4.273,14 5.394,15 5.55,16 4.719,17 4.715,18 6.493,19 4.677,20 5.742,21 5.911,22 4.95,23 4.932,24 6.903,25 4.899,26 5.931,27 6.106,28 5.039,29 5.033,30 7.08,31 5.002,32 6.013,33 6.192,34 5.128,35 5.105,36 7.192,37 5.078,38 6.045,39 6.209,40 5.215,41 5.189,42 7.283,43 5.157,44 6.183,45 6.368,46 5.222,47 5.25,48 7.46,49 5.197,50 6.206,51 6.417,52 5.22,53 5.258,54 7.427,55 5.202,56 0.096,57 1.439,58 25.042,59 12.082,60 30.466,61 14.977,62 0.81,63 2.389,64 49.117,65 20.145,66 111.611,67 26.087,68 1.44,69 3.153,70 72.568,71 26.289,72 208.962,73 33.941,74 1.975,75 3.627,76 90.152,77 29.925,78 275.695,79 38.248,80 2.67,81 3.883,82 99.235,83 32.003,84 330.575,85 40.926,86 2.298,87 4.17,88 99.595,89 34.543,90 321.516,91 44.286,92 3.266,93 4.61,94 117.316,95 38.339,96 465.683,97 50.003,98 2.562,99 4.716,100 120.132,101 39.491,102 425.403,103 52.537,104 237,105 90,106 0.196,107 0.488,108 0.708,109 0.839,110 0.884,111 0.886,112 4.063,113 0.984,114 -6.6,115 -6.42,116 -5.95,117 39.8,118 7,119 9,120 1,124 1,125 3,126 9,127 3,128 5,129 27,130 5,131 15,132 1,133 29,134 1,135 22,136 4,137 1,138 3,139 22,140 3,141 27,142 2,144 4,145 23,146 7,147 20,148 2,150 5,151 30,152 6,153 23,154 4,156 4,157 34,158 11,159 30,160 3,162 3,163 26,164 4,165 35,166 3,167 6,168 30,169 6,170 33,171 2,172 9,173 35,174 9221,175 37.411,176 37.411,177 37.411,178 37.411,179 37.411,180 34.602,181 32.188,182 21.83,183 37.907,184 29.867,185 29.867,186 29.867,187 29.867,188 29.867,189 25.709,190 38.075,191 10.125,192 30.688,193 5.446,194 3.39,195 1.851,196 0.93,197 0.613,198 0.595,199 4.75,200 1835,201 6.519,203 248.974,204 368.695,205 168.029,208 494.467,211 2.067,212 117.275,213 0.25,214 0.33,215 0.33,216 0.7,217 0.17,219 0.4,220 126,221 878,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.142,228 2.515,229 17.674,230 3.821,231 4.654,232 3.989,233 7.731,234 4.543,235 3.579,236 3.929,237 2.443,238 14.408,239 3.445,240 4.296,241 3.762,242 6.859,243 4.014,244 3.06,245 3.819,246 11.108,247 2.929,248 4.186,249 3.711,250 6.72,251 3.885,252 2.888,253 3.529,254 1.739,255 9.941,256 2.864,257 4.049,258 3.68,259 6.163,260 3.686,261 2.704,262 3.402,263 1.674,264 9.102,265 2.656,266 3.956,267 3.585,268 6.1,269 3.641,270 2.669,271 3.21,272 1.066,273 8.477,274 2.616,275 3.808,276 3.368,277 5.982,278 3.604,279 2.612,280 2.937,281 0.91,282 8.402,283 2.532,284 3.699,285 3.24,286 5.833,287 3.413,288 2.454,289 2.864,290 0.38,291 7.731,292 2.336,293 3.567,294 2.848,295 5.491,296 3.288,297 2.302,298 2.738,299 0.286,300 6.602,301 2.248,302 3.375,303 2.842,304 5.261,305 3.102,306 2.136,307 2.691,308 0.286,309 6.168,310 2.041,311 3.296,312 2.458,313 5.133,314 2.897,315 1.899,316 2.33,318 5.505,319 1.891,320 2.936,321 2.273,322 4.932,323 2.807,324 1.822,325 2.008,327 4.88,328 1.792,329 2.884,330 2.147,331 4.825,332 2.693,333 1.704,334 1.88,336 4.729,337 1.673,338 2.859,339 2.127,340 4.533,341 2.529,342 1.593,343 1.853,345 4.296,346 1.464,347 2.786,348 1.909,349 4.145,350 2.433,351 1.466,352 1.781,353 3.514,354 1.407,355 26.5,356 0.465,357 1.813,358 0.032,359 56.75,360 0.996,361 22,362 0.386,363 34.75,364 0.61,365 92.802,366 1.628,367 65.9,368 0.583,369 66.539,370 1.167,371 10.393,372 0.182,373 16.638,374 0.292,375 0.22,376 0.057,377 0.302,378 0.749,379 1.256,380 0.845,381 1.233,382 0.678,383 1.086,384 0.674,385 1.132,386 0.778,387 1.113,388 0.549,389 0.99,390 1.064,391 1.094,392 0.92,393 1.071,394 0.852,395 0.98,396 1.431,397 1.039,398 1.076,399 1.015,400 1.25,401 0.975,402 1.439,403 0.885,404 1.037,405 0.866,406 1.295,407 0.864,408 1.205,409 1.136,410 1.029,411 1.115,412 1.216,413 1.045,414 1.251,415 1.014,416 1.087,417 1.007,418 1.303,419 1.011,420 1.187,421 0.936,422 0.932,423 0.917,424 1.105,425 0.876,426 14,427 0.88,428 9.556,429 6.965,430 5.123,431 4.415,432 3.346,433 2.438,434 1.859,435 1.251,436 53132,437 135961,438 1.96,439 49.6,440 27,441 14,443 2,444 4,445 6,446 3,447 1.894,448 1.777,449 3.75,450 0.03,451 155.315,452 1.374,453 3.43,454 4.969,455 5.89,456 6.207,457 6.225,458 3.281,459 5.552,460 5.79,461 3.999,462 6382.8,463 10.435,464 131676,465 770.68,466 1.761,467 5.717,468 0.23,469 0.008,470 0.106,471 0.064,472 0.044,473 0.034,474 0.024,475 0.018,476 0.013,477 0.01,478 0.551,479 0.17,480 0.38,481 1.903,482 345.624,483 -0.034,484 -0.028,485 0.036,486 -0.018,487 -0.07,488 0.018,489 0.195,490 -0.017,491 0.16,492 -0.007,493 0.115,494 0.058,495 0.076,496 -0.041,497 0.079,498 -0.032,499 0.06,500 0.016,501 -0.076,502 -0.024,503 -0.031,504 -0.021,505 -0.096,506 -0.017,507 -0.019,508 0.114,509 0.023,510 0.111,511 -0.071,512 0.081,513 0.069,514 -0.095,515 -0.005,516 -0.094,517 0.002,518 -0.07,519 0.075,520 -0.016,521 -0.043,522 -0.027,523 0.038,524 -0.056,525 0.006,526 0.042,527 0.097,528 0.053,529 0.089,530 0.089,531 3.879,532 7.286,533 0.439,534 89.533,535 1.006,536 1.125,537 5.371,538 28.842,539 0.635,540 4.127,541 4.511,542 4.836,543 5.142,544 5.451,545 5.733,546 5.976,547 6.205,548 6.395,549 6.516,550 8.903,551 0.605,552 789.01,553 4.127,554 5.714,555 6.597,556 7.523,557 8.447,558 9.396,559 10.342,560 11.306,561 12.267,562 13.241,565 9,566 3,567 12,568 1,569 113,570 19,571 2,572 61,573 117,574 45,575 12,576 3,577 9,578 4,579 5,580 8,581 7,582 5,583 13,584 21,585 24,586 4,587 7,588 5,589 1,591 8,592 56,593 12,594 2,595 12,597 0.6,598 12,600 2,604 2,605 2,610 4,611 1,612 3,613 2,615 3,616 7,617 57,618 2,619 9,620 5,621 5,622 3,623 10.6,624 2,625 5,627 5,628 32.083,629 22.067,630 12.646,631 7.503,632 2.325,633 1.246,634 0.885,635 14.173,636 11.788,637 4.317,638 4.836,639 5.293,640 5.732,641 6.186,642 6.486,643 6.869,644 7.154,645 7.453,646 7.708,647 0.909,648 109,649 22.073,650 10.405,651 7.969,652 40.282,653 33.875,654 2.469,655 140.75,656 635.64,657 234.42,659 266.091,660 234.42,661 901.73,663 61.776,664 22.811,665 180.129,666 161.681,667 74.113,669 635.64,670 635.64,671 234.42,672 266.091,673 529.7,674 286.664,675 85.367,677 84.587,678 140.356,679 9.476,680 635.64,681 266.091,682 234.42,683 635.64,684 77.881,685 156.539,686 266.091,687 635.64,688 266.091,689 234.42,690 0.587,691 0.352,692 0.182,693 0.102,694 40,695 22,696 0.162,697 19,698 2,699 1.16,700 5.435,701 714.022,702 0.16,703 25,704 320.475,705 44.135,706 18.304,707 8.889,708 266.091,709 16.345,710 1.963,711 85.367,712 1136.15,713 74,714 68.087,715 1.564,717 -3.381,718 113.668,719 127.138,720 0.202,721 0.503,722 0.729,723 0.864,724 0.91,725 0.913,726 5.628,727 2.454,728 6.658,729 8.402,730 5.198,731 5.525,732 3.865,733 7.629,734 5.137,735 6.85,736 2.302,737 8.333,738 7.731,739 5.13,740 5.479,741 3.268,742 9.141,743 5.025,744 8.199,745 2.136,746 10.139,747 6.602,748 6.993,749 7.593,750 5.209,751 12.341,752 6.857,753 9.586,754 1.899,755 12.031,756 6.168,757 7.771,758 8.314,759 5.396,760 14.75,761 7.583,762 11.013,763 1.822,764 13.983,765 5.505,766 9.214,767 9.984,768 6.775,769 17.648,770 8.99,771 12.469,772 1.704,773 15.98,774 4.88,775 10.338,776 11.032,777 7.322,778 20.358,779 10.061,780 13.947,781 1.593,782 18.01,783 4.729,784 11.681,785 12.541,786 8.458,787 23.206,788 11.361,789 4.001,790 1.466,791 20.068,792 4.296,793 12.944,794 13.743,795 9.183,796 26.012,797 12.571,798 3.579,799 17.674,800 22.147,801 3.514,802 14.277,803 15.186,804 10.202,805 28.86,806 13.858,807 3.06,808 14.408,809 24.243,810 4.142,811 15.596,812 16.468,813 11.018,814 31.7,815 15.126,816 2.888,817 11.108,818 26.352,819 3.929,820 16.94,821 17.881,822 11.979,823 34.554,824 16.422,825 2.704,826 9.941,827 28.472,828 3.819,829 18.284,830 19.209,831 12.84,832 37.407,833 17.717,834 2.669,835 9.102,836 30.601,837 3.529,838 19.639,839 20.61,840 13.774,841 40.267,842 19.023,843 2.612,844 8.477,845 32.737,846 3.402,847 20.997,848 21.964,849 14.657,850 43.128,851 20.333,852 52238,853 83947,854 38.372,855 71.773,856 93.617,857 97.478,858 99.676,859 92.309,860 92.199,861 108.884,862 27.483,863 286.305,864 89.515,865 6.036,866 6.447,867 8.705,868 6.044,869 6.001,870 7.142,871 4.309,872 27.307,873 5.821,874 39.504,875 1.535,876 1.598,877 1.634,878 1.513,879 1.511,880 1.785,881 0.451,882 4.694,883 1.467,884 4.109,885 4.121,886 4.055,887 4.006,888 7.441,889 4.012,890 3.989,891 4.009,892 3.937,893 3.933,894 7.431,895 3.932,896 3.816,897 3.847,898 3.759,899 3.7,900 7.431,901 3.696,902 3.779,903 3.81,904 3.71,905 3.661,906 7.43,907 3.669,908 3.766,909 3.796,910 3.636,911 3.636,912 7.43,913 3.631,914 3.716,915 3.751,916 3.619,917 3.597,918 6.486,919 3.599,920 3.683,921 3.72,922 3.579,923 3.51,924 6.397,925 3.512,926 3.581,927 3.632,928 3.453,929 3.418,930 4.838,931 3.417,932 0.083,933 0.073,934 0.143,935 0.081,936 0.066,937 5.036,938 0.068,939 4.447,940 0.041,941 8.752,942 0.29,943 4.958,944 0.063,945 4.001,946 4.142,947 2.515,948 17.674,949 3.821,950 1.993,951 1.973,952 2.089,953 2.059,954 1.382,955 2.069,956 1.805,957 1.78,958 2.041,959 1.972,960 1.345,961 1.986,962 1.785,963 1.752,964 1.958,965 1.948,966 1.257,967 1.956,968 1.769,969 1.732,970 1.924,971 1.901,972 1.192,973 1.901,974 1.744,975 1.713,976 1.914,977 1.886,978 1.167,979 1.888,980 1.715,981 1.685,982 1.887,983 1.84,984 1.13,985 1.855,986 1.649,987 1.594,988 1.878,989 1.831,990 1.056,991 1.853,992 1.597,993 1.558,994 1.856,995 1.791,996 0.978,997 1.809,998 4.812,1000 6.18,1001 3.045,1002 7.746,1003 5.733,1004 9.413,1005 8.089,1006 11.143,1007 11.285,1008 24.504,1009 4.234,1010 30.458,1011 -7.239,1012 -7.069,1013 68.328,1014 155.315,1015 387.581,1016 561.525,1017 665.622,1018 701.396,1019 703.396,1020 259.435,1021 9.463,1022 171.96,1023 171.96,1024 29,1025 13.719,1026 4.322,1027 3.807,1028 110.116,1029 281,1030 436,1031 0.18,1032 415.358,1033 774.62,1034 1005.23,1035 187831,1036 41.708,1037 0.732,1038 0.597,1039 41.708,1040 34.001,1041 27.031,1042 0.443,1043 0.328,1044 19.768,1045 26.007,1046 19.113,1047 15.9,1048 27.031,1049 20.015,1050 25.119,1051 0.279,1052 0.175,1053 25.119,1054 15.793,1055 21.465,1056 0.172,1057 0.094,1058 21.465,1059 11.69,1060 17.169,1061 0.101,1062 0.049,1063 17.169,1064 8.271,1065 13.977,1066 0.06,1067 0.026,1068 13.977,1069 5.985,1070 0.275,1071 170.102,1072 0.161,1073 46.169,1074 0.524,1075 302,1076 945.655,1077 340.86,1078 874.737,1079 1163.9,1080 812,1081 366,1082 833.97,1083 406.197,1084 825.906,1085 1236.34,1086 777,1087 7.155} {0 CHEMBL1253561,1 1.368,2 16.138,3 7.971,4 63.538,5 213.673,6 6.923,7 0.194,8 4.819,9 4.921,10 4.298,11 4.323,12 5.888,13 4.294,14 5.419,15 5.578,16 4.731,17 4.739,18 6.505,19 4.696,20 5.768,21 5.939,22 4.951,23 4.956,24 6.913,25 4.916,26 5.95,27 6.129,28 5.047,29 5.058,30 7.08,31 5.02,32 6.042,33 6.224,34 5.136,35 5.12,36 7.216,37 5.089,38 6.071,39 6.244,40 5.211,41 5.188,42 7.292,43 5.155,44 6.181,45 6.364,46 5.203,47 5.255,48 7.445,49 5.196,50 6.23,51 6.447,52 5.205,53 5.283,54 7.421,55 5.213,56 0.085,57 1.478,58 25.939,59 12.429,60 29.709,61 15.506,62 0.795,63 2.454,64 50.69,65 20.724,66 111.381,67 26.989,68 1.485,69 3.231,70 74.924,71 26.962,72 213.837,73 34.951,74 1.863,75 3.721,76 91.754,77 30.835,78 264.092,79 39.889,80 2.641,81 3.978,82 102.388,83 32.819,84 331.087,85 42.336,86 2.378,87 4.218,88 103.41,89 34.958,90 331.821,91 45.243,92 3.258,93 4.613,94 117.279,95 38.374,96 459.223,97 50.108,98 2.473,99 4.855,100 122.804,101 40.863,102 419.401,103 54.964,104 237,105 91,106 0.194,107 0.489,108 0.719,109 0.848,110 0.885,111 0.887,112 4.08,113 0.991,114 -6.49,115 -6.32,116 -5.86,117 39.7,118 7,119 10,120 1,124 1,125 3,126 9,127 3,128 5,129 28,130 5,131 15,132 1,133 31,134 1,135 20,136 4,137 1,138 3,139 24,140 3,141 27,142 2,144 4,145 24,146 7,147 22,148 2,150 5,151 28,152 6,153 23,154 4,156 4,157 35,158 11,159 26,160 3,162 3,163 30,164 4,165 33,166 3,167 5,168 31,169 6,170 35,171 2,172 8,173 30,174 9860,175 38.066,176 38.066,177 38.066,178 38.066,179 38.066,180 35.194,181 35.454,182 22.303,183 38.562,184 30.389,185 30.389,186 30.389,187 30.389,188 30.389,189 26.162,190 42.608,191 10.382,192 31.212,193 5.49,194 3.409,195 1.784,196 0.875,197 0.615,198 0.597,199 4.767,200 1958,201 6.595,203 256.772,204 389.311,205 173.719,208 510.55,211 2.132,212 117.045,213 0.25,214 0.33,215 0.33,216 0.7,217 0.17,219 0.4,220 128,221 936,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.652,232 3.997,233 7.73,234 4.541,235 3.577,236 3.891,237 2.491,238 14.404,239 3.444,240 4.25,241 3.78,242 6.857,243 3.998,244 3.047,245 3.82,246 11.093,247 2.896,248 4.189,249 3.714,250 6.719,251 3.872,252 2.872,253 3.413,254 2.443,255 9.941,256 2.868,257 4.04,258 3.681,259 6.143,260 3.676,261 2.693,262 3.355,263 1.739,264 9.057,265 2.647,266 3.855,267 3.602,268 6.1,269 3.631,270 2.669,271 3.246,272 1.066,273 8.477,274 2.542,275 3.807,276 3.368,277 5.838,278 3.518,279 2.518,280 2.94,281 0.91,282 7.749,283 2.509,284 3.701,285 3.252,286 5.527,287 3.413,288 2.454,289 2.867,290 0.473,291 7.331,292 2.336,293 3.567,294 2.877,295 5.452,296 3.288,297 2.302,298 2.714,299 0.38,300 6.607,301 2.248,302 3.453,303 2.848,304 5.267,305 3.102,306 2.136,307 2.688,308 0.286,309 6.187,310 2.042,311 3.296,312 2.525,313 5.145,314 3.031,315 2.033,316 2.429,317 0.286,318 5.676,319 2.012,320 3.196,321 2.458,322 4.936,323 2.808,324 1.823,325 2.326,327 5.228,328 1.793,329 2.903,330 2.269,331 4.858,332 2.752,333 1.754,334 1.891,336 4.836,337 1.745,338 2.881,339 2.147,340 4.712,341 2.677,342 1.686,343 1.853,345 4.444,346 1.658,347 2.787,348 1.91,349 4.415,350 2.529,351 1.593,352 1.781,353 4.118,354 1.464,355 27,356 0.466,357 1.83,358 0.032,359 57.25,360 0.987,361 22,362 0.379,363 35.25,364 0.608,365 95.473,366 1.646,367 67.2,368 0.579,369 66.367,370 1.144,371 10.485,372 0.181,373 17.03,374 0.294,375 0.216,376 0.056,377 0.296,378 0.748,379 1.261,380 0.854,381 1.239,382 0.676,383 1.094,384 0.672,385 1.14,386 0.789,387 1.123,388 0.551,389 1.002,390 1.108,391 1.081,392 0.96,393 1.061,394 0.903,395 0.991,396 1.365,397 1.06,398 1.055,399 1.037,400 1.19,401 0.988,402 1.448,403 0.912,404 1.044,405 0.892,406 1.299,407 0.883,408 1.252,409 1.088,410 1.018,411 1.065,412 1.256,413 1.002,414 1.296,415 1.027,416 1.139,417 1.024,418 1.335,419 1.045,420 1.131,421 0.964,422 0.947,423 0.949,424 1.079,425 0.914,426 14.5,427 0.861,428 9.111,429 7.09,430 5.083,431 4.436,432 3.344,433 2.276,434 1.814,435 1.276,436 57241,437 144562,438 1.961,439 50,440 27,441 14,443 2,444 6,445 6,446 3,447 1.897,448 1.78,449 3.81,450 0.023,451 158.659,452 1.368,453 3.449,454 5.074,455 5.983,456 6.243,457 6.261,458 3.362,459 5.513,460 5.815,461 4.071,462 6729.65,463 10.478,464 141908,465 795.526,466 1.752,467 5.744,468 0.234,469 0.007,470 0.1,471 0.065,472 0.043,473 0.035,474 0.024,475 0.017,476 0.013,477 0.01,478 0.55,479 0.17,480 0.38,481 1.884,482 354.759,483 -0.032,484 -0.027,485 0.036,486 -0.018,487 -0.067,488 0.018,489 0.196,490 -0.023,491 0.154,492 -0.013,493 0.112,494 0.05,495 0.058,496 -0.027,497 0.047,498 -0.022,499 0.036,500 0.005,501 -0.051,502 -0.041,503 -0.017,504 -0.037,505 -0.075,506 -0.022,507 -0.012,508 0.085,509 0.021,510 0.083,511 -0.058,512 0.063,513 0.065,514 -0.061,515 0.02,516 -0.058,517 0.004,518 -0.033,519 0.062,520 -0.022,521 -0.091,522 -0.039,523 0.026,524 -0.089,525 0.018,526 0.018,527 0.074,528 0.026,529 0.086,530 0.057,531 3.872,532 7.16,533 0.431,534 94.966,535 1.005,536 1.125,537 5.265,538 27.716,539 0.634,540 4.143,541 4.522,542 4.836,543 5.147,544 5.447,545 5.724,546 5.961,547 6.182,548 6.354,549 6.475,550 9.262,551 0.602,552 803.04,553 4.143,554 5.727,555 6.605,556 7.53,557 8.449,558 9.396,559 10.339,560 11.301,561 12.259,562 13.232,565 9,566 3,567 12,569 116,570 19,571 2,572 62,573 120,574 46,575 12,576 3,577 9,578 3,579 5,580 8,581 7,582 5,583 14,584 21,585 25,586 4,587 7,588 5,589 1,591 8,592 58,593 12,594 2,595 12,597 0.6,598 12,600 2,604 2,605 2,610 5,611 1,612 3,613 2,615 3,616 7,617 58,618 2,619 10,620 5,621 5,622 3,623 10.3,624 2,625 5,627 5,628 32.583,629 22.567,630 12.868,631 7.69,632 2.31,633 1.244,634 0.885,635 14.741,636 11.793,637 4.331,638 4.844,639 5.278,640 5.725,641 6.17,642 6.446,643 6.81,644 7.117,645 7.354,646 7.592,647 1,648 109,649 22.448,650 10.532,651 7.953,652 41.099,653 34.539,654 2.453,655 142.25,656 659.182,657 236.954,659 266.091,660 236.954,661 925.272,663 61.776,664 25.345,665 180.129,666 161.681,667 74.113,669 659.182,670 659.182,671 236.954,672 266.091,673 553.242,674 286.664,675 85.367,677 87.122,678 140.356,679 9.476,680 659.182,681 266.091,682 236.954,683 659.182,684 80.415,685 156.539,686 266.091,687 659.182,688 266.091,689 236.954,690 0.586,691 0.347,692 0.182,693 0.103,694 40,695 22,696 0.167,697 20,698 2,699 1.16,700 5.547,701 722.8,702 0.16,703 25,704 329.763,705 45.116,706 18.951,707 9.429,708 266.091,709 17.17,710 2.591,711 85.367,712 1162.23,713 75,714 67.969,715 1.567,717 -3.238,718 116.552,719 130.554,720 0.199,721 0.503,722 0.74,723 0.872,724 0.91,725 0.913,726 5.638,727 2.454,728 6.663,729 7.749,730 5.209,731 5.533,732 3.971,733 7.627,734 5.149,735 6.857,736 2.302,737 8.332,738 7.331,739 5.13,740 5.479,741 3.546,742 9.131,743 5.025,744 8.203,745 2.136,746 10.133,747 6.607,748 6.995,749 7.588,750 5.381,751 12.332,752 6.859,753 9.586,754 2.033,755 12.021,756 6.187,757 7.763,758 8.293,759 5.696,760 14.743,761 7.573,762 11.009,763 1.823,764 13.972,765 5.676,766 9.207,767 9.962,768 7.006,769 17.643,770 8.982,771 12.461,772 1.754,773 15.968,774 5.228,775 10.328,776 10.996,777 7.628,778 20.355,779 10.048,780 13.936,781 1.686,782 17.999,783 4.836,784 11.673,785 12.505,786 8.726,787 23.204,788 11.35,789 4.001,790 1.593,791 20.058,792 4.444,793 12.935,794 13.698,795 9.493,796 26.011,797 12.56,798 3.577,799 17.674,800 22.139,801 4.118,802 14.27,803 15.14,804 10.494,805 28.859,806 13.848,807 3.047,808 14.404,809 24.236,810 4.141,811 15.59,812 16.417,813 11.331,814 31.699,815 15.118,816 2.872,817 11.093,818 26.347,819 3.891,820 16.935,821 17.831,822 12.285,823 34.553,824 16.415,825 2.693,826 9.941,827 28.468,828 3.82,829 18.28,830 19.155,831 13.158,832 37.407,833 17.711,834 2.669,835 9.057,836 30.598,837 3.413,838 19.635,839 20.556,840 14.088,841 40.267,842 19.018,843 2.518,844 8.477,845 32.734,846 3.355,847 20.994,848 21.909,849 14.978,850 43.128,851 20.328,852 56136,853 89593,854 39.065,855 73.535,856 94.701,857 98.359,858 100.789,859 93.341,860 93.246,861 109.91,862 30.062,863 287.812,864 90.571,865 6.036,866 6.447,867 8.705,868 6.042,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 40.056,875 1.527,876 1.586,877 1.626,878 1.506,879 1.504,880 1.773,881 0.485,882 4.642,883 1.461,884 4.108,885 4.121,886 4.053,887 4.005,888 7.441,889 4.011,890 3.995,891 4.017,892 3.939,893 3.939,894 7.431,895 3.938,896 3.817,897 3.846,898 3.759,899 3.712,900 7.43,901 3.705,902 3.783,903 3.813,904 3.707,905 3.661,906 7.43,907 3.669,908 3.769,909 3.806,910 3.638,911 3.636,912 7.43,913 3.631,914 3.718,915 3.752,916 3.621,917 3.597,918 6.486,919 3.599,920 3.685,921 3.721,922 3.584,923 3.511,924 6.397,925 3.514,926 3.593,927 3.636,928 3.483,929 3.429,930 4.841,931 3.432,932 0.081,933 0.072,934 0.141,935 0.08,936 0.065,937 5.036,938 0.067,939 4.447,940 0.041,941 8.752,942 0.285,943 4.958,944 0.062,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.998,951 1.977,952 2.099,953 2.063,954 1.383,955 2.076,956 1.807,957 1.781,958 2.041,959 1.974,960 1.346,961 1.987,962 1.788,963 1.754,964 1.96,965 1.949,966 1.257,967 1.959,968 1.773,969 1.739,970 1.929,971 1.905,972 1.225,973 1.906,974 1.759,975 1.724,976 1.915,977 1.886,978 1.167,979 1.889,980 1.715,981 1.685,982 1.911,983 1.858,984 1.13,985 1.875,986 1.649,987 1.595,988 1.878,989 1.832,990 1.056,991 1.853,992 1.597,993 1.558,994 1.856,995 1.791,996 1.024,997 1.809,998 4.828,1000 6.192,1001 3.045,1002 7.752,1003 5.733,1004 9.413,1005 8.089,1006 11.139,1007 11.321,1008 24.505,1009 4.098,1010 30.458,1011 -7.172,1012 -7.018,1013 69.855,1014 158.659,1015 400.068,1016 588.635,1017 693.977,1018 724.242,1019 726.242,1020 266.136,1021 9.483,1022 171.96,1023 171.96,1024 29,1025 13.711,1026 4.322,1027 3.807,1028 113.384,1029 297,1030 446,1031 0.175,1032 424.95,1033 791.92,1034 1028.64,1035 198409,1036 42.415,1037 0.731,1038 0.598,1039 42.415,1040 34.708,1041 27.514,1042 0.444,1043 0.33,1044 20.225,1045 26.483,1046 19.55,1047 16.257,1048 27.514,1049 20.472,1050 25.588,1051 0.281,1052 0.178,1053 25.588,1054 16.174,1055 21.498,1056 0.172,1057 0.095,1058 21.498,1059 11.893,1060 17.425,1061 0.102,1062 0.05,1063 17.425,1064 8.48,1065 14.08,1066 0.061,1067 0.026,1068 14.08,1069 6.086,1070 0.268,1071 173.001,1072 0.16,1073 47.01,1074 0.502,1075 306,1076 949.655,1077 344.86,1078 878.666,1079 1167.58,1080 816,1081 369,1082 833.97,1083 408.532,1084 825.639,1085 1232.78,1086 777,1087 7.569} {0 CHEMBL1253562,1 1.404,2 12.293,3 3.251,4 10.572,5 145.435,6 6.832,8 4.514,9 4.615,10 3.966,11 3.95,12 5.596,13 3.934,14 5.132,15 5.295,16 4.437,17 4.378,18 6.242,19 4.353,20 5.494,21 5.654,22 4.695,23 4.627,24 6.723,25 4.611,26 5.715,27 5.892,28 4.79,29 4.77,30 6.905,31 4.74,32 5.81,33 6.002,34 4.824,35 4.818,36 6.993,37 4.779,38 5.801,39 5.996,40 4.839,41 4.821,42 7.011,43 4.781,44 5.833,45 6.024,46 4.777,47 4.798,48 7.159,49 4.741,50 5.786,51 6.016,52 4.663,53 4.739,54 7.033,55 4.667,56 0.164,57 1.077,58 19.82,59 8.954,60 35.062,61 11.318,62 0.783,63 1.754,64 39.08,65 14.664,66 107.511,67 19.595,68 1.553,69 2.315,70 58.286,71 19.071,72 223.333,73 25.475,74 1.967,75 2.743,76 73.811,77 22.583,78 279.269,79 30.646,80 2.56,81 2.915,82 82.522,83 24.071,84 311.682,85 33.116,86 2.17,87 2.94,88 80.715,89 24.389,90 296.163,91 33.811,92 3.059,93 2.911,94 85.132,95 24.15,96 398.821,97 33.597,98 2.201,99 2.774,100 80.64,101 23.272,102 344.489,103 33.23,104 227,105 66,106 0.215,107 0.477,108 0.738,109 0.878,110 0.895,111 0.895,112 3.742,113 1,114 -4.12,115 -4.07,116 -3.85,117 35.3,118 7,119 7,120 1,124 1,125 3,128 4,129 12,130 4,131 12,132 2,133 12,134 1,135 16,136 3,137 2,138 3,139 8,140 1,141 16,142 3,143 1,144 8,145 12,146 6,147 17,148 2,150 5,151 15,152 2,153 13,154 5,156 4,157 17,158 9,159 18,160 4,162 1,163 13,164 1,165 15,166 4,167 4,168 15,169 4,170 15,171 3,172 7,173 16,174 3545,175 25.972,176 25.972,177 25.972,178 25.972,179 25.972,180 24.614,181 27.711,182 14.807,183 26.41,184 20.986,185 20.986,186 20.986,187 20.986,188 20.986,189 19.033,190 33.32,191 6.827,192 21.742,193 5.006,194 3.287,195 1.586,196 0.668,197 0.556,198 0.556,199 4.407,200 1029,201 5.916,203 167.026,205 111.142,208 330.079,211 1.651,212 96.939,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 93,221 504,222 5.031,223 4.442,224 8.745,225 4.954,226 3.996,227 4.138,228 2.515,229 17.602,230 3.818,231 4.651,232 3.988,233 7.73,234 4.541,235 3.576,236 3.818,237 2.443,238 14.401,239 3.443,240 4.183,241 3.752,242 6.854,243 3.99,244 3.039,245 3.409,246 11.078,247 2.885,248 4.037,249 3.68,250 6.692,251 3.674,252 2.686,253 3.269,254 1.739,255 9.806,256 2.645,257 3.755,258 3.577,259 6.075,260 3.584,261 2.62,262 2.884,263 1.066,264 8.31,265 2.504,266 3.667,267 3.386,268 5.834,269 3.382,270 2.417,271 2.79,272 0.91,273 7.698,274 2.316,275 3.424,276 3.222,277 5.482,278 3.131,279 2.174,280 2.554,281 0.38,282 6.534,283 2.06,284 3.301,285 2.848,286 5.148,287 3.057,288 2.059,289 2.331,290 0.286,291 5.607,292 2.022,293 2.903,294 2.428,295 5.004,296 2.804,297 1.818,298 1.89,299 0.286,300 4.997,301 1.79,302 2.881,303 2.27,304 4.934,305 2.682,306 1.693,307 1.853,309 4.761,310 1.662,311 2.787,312 2.144,313 4.538,314 2.526,315 1.592,316 1.781,318 3.854,319 1.46,320 2.745,321 1.85,322 3.995,323 2.349,324 1.387,325 1.69,327 3.501,328 1.316,329 2.302,330 1.828,331 3.901,332 2.228,333 1.227,334 1.265,336 2.962,337 1.223,338 2.273,339 1.471,340 3.769,341 2.11,342 1.141,343 1.245,345 2.324,346 1.089,347 1.716,348 1.382,349 3.398,350 1.539,351 0.556,352 0.592,353 1.57,354 0.541,355 18.667,356 0.455,357 1.611,358 0.039,359 33.75,360 0.823,361 8.5,362 0.207,363 25.25,364 0.616,365 67.25,366 1.64,367 50.333,368 0.592,369 36.828,370 0.898,371 5.95,372 0.145,373 13.111,374 0.32,375 0.313,376 0.08,377 0.321,378 0.805,379 1.394,380 0.881,381 1.366,382 0.75,383 1.174,384 0.685,385 1.196,386 0.733,387 1.169,388 0.571,389 0.992,390 1.088,391 1.145,392 0.963,393 1.12,394 0.902,395 1.024,396 1.249,397 1.098,398 1.059,399 1.078,400 1.108,401 1.026,402 1.241,403 0.963,404 1.047,405 0.95,406 1.147,407 0.947,408 1.095,409 1.1,410 0.977,411 1.081,412 1.055,413 1.009,414 1.179,415 1.024,416 1.135,417 1.028,418 1.231,419 1.064,420 1.086,421 0.907,422 0.946,423 0.897,424 1.025,425 0.886,426 12,427 0.39,428 7.778,429 6.153,430 4.31,431 3.321,432 2.473,433 1.519,434 1.109,435 0.665,436 19826,437 55214,438 1.87,439 51.8,440 22,441 5,443 3,444 5,445 6,446 3,447 1.818,448 1.657,449 3.378,450 0.764,451 119.323,452 1.404,453 3.122,454 4.823,455 5.741,456 5.853,457 5.853,458 2.856,459 5.114,460 5.315,461 3.654,462 2996.16,463 9.475,464 48454.3,465 544.798,466 1.843,467 5.205,468 0.279,469 0.008,470 0.118,471 0.075,472 0.049,473 0.037,474 0.027,475 0.019,476 0.015,477 0.01,478 0.637,479 0.33,480 0.63,481 2.16,482 225.114,483 -0.063,484 -0.036,485 0.02,486 -0.024,487 -0.094,488 0.014,489 0.164,490 -0.017,491 0.209,492 0.003,493 0.105,494 0.103,495 0.039,496 -0.035,497 0.045,498 -0.029,499 0.045,500 0.004,501 -0.067,502 -0.045,503 -0.035,504 -0.041,505 -0.057,506 -0.031,507 -0.023,508 0.047,509 -0.011,510 0.044,511 -0.07,512 0.023,513 0.022,514 -0.072,515 0.036,516 -0.064,517 -0.007,518 -0.018,519 0.071,520 -0.029,521 -0.092,522 -0.048,523 0.022,524 -0.104,525 -0.019,526 0.053,527 0.063,528 0.061,529 0.079,530 0.081,531 3.803,532 6.139,533 0.317,534 48.299,535 1.012,536 1.135,537 2.891,538 8.359,539 0.609,540 3.784,541 4.205,542 4.533,543 4.852,544 5.136,545 5.442,546 5.666,547 5.858,548 5.984,549 6.014,550 7.033,551 0.582,552 580.74,553 3.784,554 5.389,555 6.282,556 7.231,557 8.169,558 9.137,559 10.097,560 11.078,561 12.05,562 13.036,569 85,570 6,572 43,573 87,574 30,578 3,579 3,580 6,581 7,582 5,583 11,584 8,585 22,586 4,587 6,588 4,589 1,591 7,592 44,593 11,594 3,595 11,597 0.333,598 11,599 1,600 2,604 2,610 4,611 1,612 3,613 3,615 1,616 7,617 41,618 3,619 7,620 4,621 5,622 3,623 12.9,624 3,625 4,627 4,628 24.75,629 16.933,630 9.007,631 5.514,632 0.661,633 1.079,634 0.828,635 10.304,636 9.003,637 3.912,638 4.407,639 4.771,640 5.136,641 5.481,642 5.855,643 6.144,644 6.395,645 6.596,646 6.709,647 0.875,648 82,649 15.961,650 7.672,651 8.148,652 28.683,653 24.243,654 2.648,655 108.583,656 482.615,657 127.316,659 272.629,660 127.316,661 755.244,663 61.776,664 17.742,665 137.526,666 129.345,667 53.556,669 482.615,670 482.615,671 127.316,672 272.629,673 376.675,674 250.519,675 128.05,677 79.518,678 38.322,679 9.476,680 482.615,681 272.629,682 127.316,683 482.615,684 56.064,685 71.253,686 272.629,687 482.615,688 272.629,689 127.316,690 0.598,691 0.357,692 0.184,693 0.102,694 30,695 18,696 0.149,697 13,698 2,699 1.308,700 4.294,701 447.582,702 0.308,703 13,704 217.66,705 33.412,706 12.644,707 6.047,708 272.629,711 128.05,712 882.561,713 49,714 51.184,715 1.559,717 -2.402,718 86.04,719 96.438,720 0.219,721 0.487,722 0.753,723 0.896,724 0.913,725 0.913,726 5.268,727 2.059,728 6.385,729 6.534,730 4.89,731 5.094,732 3.74,733 7.409,734 4.812,735 6.509,736 1.818,737 8.102,738 5.607,739 4.977,740 5.231,741 3.268,742 9.038,743 4.855,744 7.885,745 1.693,746 9.949,747 4.997,748 6.758,749 7.122,750 5.119,751 12.241,752 6.595,753 9.297,754 1.592,755 11.877,756 4.761,757 7.641,758 8.01,759 5.396,760 14.697,761 7.431,762 10.749,763 1.387,764 13.861,765 3.854,766 9.061,767 9.515,768 6.724,769 17.602,770 8.809,771 12.228,772 1.227,773 15.883,774 3.501,775 10.243,776 10.693,777 7.322,778 20.322,779 9.944,780 13.729,781 1.141,782 17.935,783 2.962,784 11.589,785 12.095,786 8.431,787 23.171,788 11.246,789 3.996,790 0.556,791 20.009,792 2.324,793 12.88,794 13.39,795 9.183,796 25.977,797 12.489,798 3.576,799 17.602,800 22.101,801 1.57,802 14.22,803 14.769,804 10.189,805 28.822,806 13.785,807 3.039,808 14.401,809 24.206,810 4.138,811 15.552,812 16.114,813 11.018,814 31.658,815 15.071,816 2.686,817 11.078,818 26.322,819 3.818,820 16.901,821 17.494,822 11.973,823 34.508,824 16.375,825 2.62,826 9.806,827 28.448,828 3.409,829 18.252,830 18.864,831 12.84,832 37.358,833 17.679,834 2.417,835 8.31,836 30.58,837 3.269,838 19.609,839 20.249,840 13.771,841 40.213,842 18.991,843 2.174,844 7.698,845 32.718,846 2.884,847 20.97,848 21.633,849 14.657,850 43.07,851 20.305,852 20473,853 34439,854 25.66,855 51.75,856 66.765,857 69.954,858 72.899,859 65.891,860 65.786,861 72.928,862 24.134,863 213.541,864 63.261,865 6.031,866 6.396,867 8.698,868 6.035,869 5.996,870 6.74,871 4.309,872 27.215,873 5.818,874 31.867,875 1.553,876 1.627,877 1.695,878 1.532,879 1.53,880 1.696,881 0.561,882 4.966,883 1.471,884 4.089,885 4.101,886 4.036,887 3.976,888 7.439,889 3.986,890 3.814,891 3.847,892 3.754,893 3.662,894 7.431,895 3.666,896 3.768,897 3.802,898 3.642,899 3.632,900 7.431,901 3.629,902 3.719,903 3.747,904 3.622,905 3.592,906 7.43,907 3.597,908 3.63,909 3.657,910 3.537,911 3.446,912 6.511,913 3.459,914 3.567,915 3.622,916 3.427,917 3.409,918 6.433,919 3.4,920 3.427,921 3.469,922 3.306,923 3.207,924 6.384,925 3.221,926 3.303,927 3.357,928 3.134,929 3.088,930 4.709,931 3.091,932 0.117,933 0.103,934 0.203,935 0.115,936 0.093,937 5.031,938 0.096,939 4.442,940 0.058,941 8.745,942 0.409,943 4.954,944 0.089,945 3.996,946 4.138,947 2.515,948 17.602,949 3.818,950 1.797,951 1.764,952 2.041,953 1.969,954 1.382,955 1.986,956 1.776,957 1.745,958 1.95,959 1.943,960 1.338,961 1.949,962 1.763,963 1.726,964 1.914,965 1.897,966 1.249,967 1.896,968 1.712,969 1.683,970 1.882,971 1.875,972 1.13,973 1.873,974 1.598,975 1.56,976 1.856,977 1.792,978 1.055,979 1.81,980 1.55,981 1.5,982 1.771,983 1.747,984 0.978,985 1.753,986 1.41,987 1.377,988 1.676,989 1.656,990 0.833,991 1.656,992 1.373,993 1.331,994 1.626,995 1.632,996 0.781,997 1.627,998 4.466,1000 5.861,1001 3.045,1002 7.449,1003 5.733,1004 9.142,1005 8.089,1006 10.9,1007 10.586,1008 34.134,1009 4.123,1010 23.064,1011 -6.95,1012 -6.715,1013 49.452,1014 119.323,1015 265.392,1016 409.965,1017 488.004,1018 497.514,1019 497.514,1020 217.139,1021 8.342,1022 165.89,1023 165.89,1024 17,1025 13.506,1026 2.807,1027 2.807,1028 89.884,1029 163,1030 276,1031 0.268,1032 302.755,1033 571.33,1034 730.482,1035 43467,1036 30.913,1037 0.754,1038 0.61,1039 30.913,1040 25.021,1041 19.061,1042 0.443,1043 0.333,1044 14.116,1045 18.137,1046 13.572,1047 11.267,1048 19.061,1049 14.337,1050 18.537,1051 0.281,1052 0.179,1053 18.537,1054 11.841,1055 15.381,1056 0.167,1057 0.096,1058 15.381,1059 8.811,1060 12.292,1061 0.097,1062 0.05,1063 12.292,1064 6.379,1065 9.549,1066 0.057,1067 0.027,1068 9.549,1069 4.496,1070 0.403,1071 121.462,1072 0.197,1073 35.344,1074 0.797,1075 218,1076 730.333,1077 252.432,1078 663.094,1079 865.33,1080 612,1081 267,1082 607.242,1083 302.213,1084 595.118,1085 895.11,1086 558,1087 8} {0 CHEMBL1253563,1 1.44,2 11.4,3 3.47,4 12.041,5 156.355,6 7.397,7 0.125,8 4.531,9 4.619,10 4.062,11 3.999,12 5.677,13 3.999,14 5.127,15 5.267,16 4.536,17 4.413,18 6.326,19 4.413,20 5.471,21 5.601,22 4.784,23 4.651,24 6.749,25 4.662,26 5.706,27 5.856,28 4.892,29 4.79,30 6.929,31 4.795,32 5.816,33 5.974,34 4.984,35 4.884,36 7.067,37 4.885,38 5.868,39 6.024,40 5.077,41 4.978,42 7.166,43 4.969,44 5.995,45 6.169,46 5.05,47 5.033,48 7.344,49 4.997,50 5.974,51 6.178,52 4.98,53 5.015,54 7.275,55 4.96,56 0.212,57 1.081,58 17.775,59 8.918,60 35.607,61 10.522,62 0.969,63 1.77,64 36.35,65 14.668,66 118.288,67 18.326,68 1.675,69 2.339,70 53.189,71 19.032,72 213.821,73 23.07,74 2.252,75 2.81,76 70.224,77 22.81,78 287.622,79 27.912,80 2.953,81 3.09,82 80.188,83 25.125,84 349.258,85 30.991,86 2.644,87 3.383,88 81.636,89 27.798,90 343.933,91 34.951,92 3.663,93 3.695,94 96.642,95 30.521,96 480.013,97 39.053,98 2.822,99 3.676,100 94.884,101 30.791,102 414.971,103 40.821,104 223,105 74,106 0.218,107 0.535,108 0.769,109 0.88,110 0.885,111 0.885,112 3.833,113 0.93,114 -3.83,115 -3.79,116 -3.6,117 38.8,118 7,119 3,120 1,124 1,125 3,126 5,127 1,128 5,129 14,130 5,131 15,132 1,133 14,134 1,135 20,136 4,137 1,138 3,139 7,140 3,141 25,142 2,144 4,145 10,146 7,147 18,148 2,150 5,151 15,152 6,153 20,154 4,156 4,157 24,158 11,159 22,160 3,162 3,163 23,164 4,165 24,166 3,167 4,168 25,169 6,170 24,171 2,172 6,173 20,174 4221,175 28.782,176 28.782,177 28.782,178 28.782,179 28.782,180 26.581,181 30.975,182 16.285,183 29.278,184 23.464,185 23.464,186 23.464,187 23.464,188 23.464,189 20.271,190 37.403,191 7.484,192 24.289,193 4.969,194 2.869,195 1.326,196 0.589,197 0.556,198 0.556,199 4.509,200 1058,201 5.958,203 179.109,204 131.195,205 120.778,208 356.613,211 1.671,212 107.502,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 102,221 513,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.142,228 2.515,229 17.674,230 3.821,231 4.652,232 3.987,233 7.73,234 4.541,235 3.577,236 3.824,237 2.443,238 14.401,239 3.444,240 4.193,241 3.753,242 6.856,243 3.998,244 3.047,245 3.666,246 11.089,247 2.891,248 4.135,249 3.709,250 6.72,251 3.772,252 2.78,253 3.409,254 1.739,255 9.947,256 2.749,257 4.038,258 3.664,259 6.13,260 3.674,261 2.689,262 3.273,263 1.674,264 8.716,265 2.645,266 3.809,267 3.569,268 5.999,269 3.623,270 2.663,271 2.935,272 1.066,273 8.343,274 2.531,275 3.587,276 3.367,277 5.822,278 3.332,279 2.366,280 2.713,281 0.91,282 7.649,283 2.272,284 3.445,285 3.221,286 5.464,287 3.146,288 2.181,289 2.61,290 0.38,291 6.342,292 2.078,293 3.382,294 2.849,295 5.276,296 3.058,297 2.063,298 2.538,299 0.286,300 6.108,301 2.021,302 3.222,303 2.459,304 5.115,305 2.861,306 1.896,307 2.324,308 0.286,309 5.111,310 1.817,311 2.908,312 2.306,313 4.844,314 2.644,315 1.649,316 1.923,318 4.772,319 1.632,320 2.882,321 2.153,322 4.554,323 2.528,324 1.591,325 1.853,327 4.127,328 1.464,329 2.753,330 2.146,331 4.298,332 2.367,333 1.41,334 1.701,336 3.921,337 1.332,338 2.536,339 1.91,340 3.968,341 2.164,342 1.186,343 1.5,345 2.997,346 1.144,347 2.5,348 1.539,349 3.897,350 2.034,351 1.035,352 1.464,353 2.513,354 1.021,355 20.5,356 0.456,357 1.731,358 0.038,359 44.25,360 0.983,361 16,362 0.356,363 28.25,364 0.628,365 68.517,366 1.523,367 52.7,368 0.62,369 51.433,370 1.143,371 8.579,372 0.191,373 12.448,374 0.277,375 0.285,376 0.073,377 0.341,378 0.771,379 1.302,380 0.788,381 1.272,382 0.695,383 1.074,384 0.695,385 1.107,386 0.68,387 1.079,388 0.553,389 0.909,390 1.142,391 1.146,392 0.971,393 1.118,394 0.908,395 1.016,396 1.357,397 1.072,398 1.085,399 1.046,400 1.169,401 0.997,402 1.333,403 0.914,404 1.059,405 0.896,406 1.187,407 0.898,408 1.062,409 1.12,410 0.969,411 1.102,412 1.075,413 1.024,414 1.137,415 0.985,416 1.103,417 0.989,418 1.161,419 1.028,420 0.995,421 0.98,422 0.963,423 0.976,424 0.957,425 0.963,426 13,427 0.493,428 8.444,429 6.59,430 4.661,431 4.054,432 3.18,433 2.02,434 1.486,435 0.926,436 24953,437 76951,438 1.915,439 47.1,440 14,441 10,443 2,444 5,445 6,446 3,447 1.843,448 1.703,449 3.338,450 0.137,451 122.437,452 1.44,453 3.541,454 5.084,455 5.821,456 5.853,457 5.853,458 2.926,459 5.208,460 5.457,461 3.566,462 3530.27,463 9.771,464 59975.2,465 544.798,466 1.833,467 5.35,468 0.271,469 0.008,470 0.114,471 0.072,472 0.047,473 0.037,474 0.027,475 0.018,476 0.014,477 0.011,478 0.619,479 0.33,480 0.63,481 1.566,482 251.289,483 -0.056,484 -0.056,485 0.031,486 -0.042,487 -0.089,488 0.009,489 0.178,490 0.012,491 0.228,492 0.031,493 0.117,494 0.125,495 -0.004,496 -0.068,497 -0.002,498 -0.064,499 0.007,500 -0.038,501 -0.126,502 -0.047,503 -0.076,504 -0.044,505 -0.122,506 -0.045,507 -0.069,508 0.091,509 -0.034,510 0.086,511 -0.097,512 0.045,513 0.043,514 -0.082,515 0.014,516 -0.079,517 -0.008,518 -0.048,519 0.028,520 0.01,521 -0.09,522 -0.008,523 0.008,524 -0.071,525 -0.003,526 0.004,527 0.028,528 0.009,529 0.068,530 0.024,531 3.847,532 6.506,533 0.422,534 51.307,535 1.019,536 1.127,537 2.599,538 6.753,539 0.632,540 3.892,541 4.317,542 4.654,543 4.984,544 5.293,545 5.598,546 5.846,547 6.068,548 6.23,549 6.321,550 6.885,551 0.613,552 628.73,553 3.892,554 5.501,555 6.399,556 7.347,557 8.285,558 9.252,559 10.211,560 11.189,561 12.16,562 13.145,565 5,566 1,567 6,568 1,569 85,570 13,571 1,572 48,573 88,574 33,575 6,576 1,577 5,578 4,579 4,580 7,581 7,582 5,583 7,584 15,585 18,586 4,587 7,588 5,589 1,591 8,592 40,593 12,594 2,595 12,597 0.5,598 12,600 2,604 2,605 1,610 4,611 1,612 3,613 2,615 2,616 7,617 45,618 2,619 3,620 5,621 5,622 3,623 14.1,624 2,625 5,627 5,628 26.417,629 17.233,630 9.785,631 5.26,632 1.306,633 1.15,634 0.86,635 9.937,636 10.028,637 4.078,638 4.61,639 5.029,640 5.436,641 5.83,642 6.11,643 6.433,644 6.696,645 6.97,646 7.202,647 0.875,648 91,649 17.481,650 8.46,651 8.176,652 31.006,653 26.088,654 2.676,655 120.417,656 447.302,657 174.936,659 266.091,660 174.936,661 713.393,663 61.776,664 7.604,665 142.224,666 161.681,667 67.742,669 447.302,670 447.302,671 174.936,672 266.091,673 341.362,674 286.664,675 85.367,677 69.38,678 96.08,679 9.476,680 447.302,681 266.091,682 174.936,683 447.302,684 56.303,685 118.634,686 266.091,687 447.302,688 266.091,689 174.936,690 0.601,691 0.361,692 0.19,693 0.107,694 35,695 20,696 0.136,697 12,698 2,699 1.211,700 4.481,701 531.717,702 0.211,703 19,704 241.133,705 34.674,706 12.896,707 6.047,708 266.091,709 8.04,710 0.18,711 85.367,712 888.329,713 58,714 65.21,715 1.537,717 -3.604,718 86.6,719 95.817,720 0.225,721 0.552,722 0.793,723 0.908,724 0.913,725 0.913,726 5.418,727 2.181,728 6.494,729 7.649,730 5.004,731 5.298,732 3.865,733 7.506,734 4.929,735 6.665,736 2.063,737 8.2,738 6.342,739 5.056,740 5.359,741 3.268,742 9.09,743 4.943,744 8.035,745 1.896,746 10.034,747 6.108,748 6.855,749 7.363,750 5.209,751 12.293,752 6.698,753 9.439,754 1.649,755 11.949,756 5.111,757 7.706,758 8.157,759 5.396,760 14.728,761 7.504,762 10.88,763 1.591,764 13.919,765 4.772,766 9.13,767 9.753,768 6.775,769 17.633,770 8.884,771 12.347,772 1.41,773 15.93,774 4.127,775 10.291,776 10.849,777 7.322,778 20.35,779 9.998,780 13.838,781 1.186,782 17.973,783 3.921,784 11.634,785 12.311,786 8.458,787 23.202,788 11.296,789 4.001,790 1.035,791 20.04,792 2.997,793 12.913,794 13.544,795 9.183,796 26.01,797 12.527,798 3.577,799 17.674,800 22.126,801 2.513,802 14.251,803 14.958,804 10.202,805 28.858,806 13.818,807 3.047,808 14.401,809 24.227,810 4.142,811 15.578,812 16.26,813 11.018,814 31.699,815 15.097,816 2.78,817 11.089,818 26.341,819 3.824,820 16.925,821 17.656,822 11.979,823 34.553,824 16.397,825 2.689,826 9.947,827 28.464,828 3.666,829 18.273,830 18.997,831 12.84,832 37.407,833 17.698,834 2.663,835 8.716,836 30.595,837 3.409,838 19.63,839 20.388,840 13.774,841 40.266,842 19.008,843 2.366,844 8.343,845 32.732,846 3.273,847 20.99,848 21.751,849 14.657,850 43.127,851 20.321,852 25114,853 44229,854 29.244,855 53.682,856 75.472,857 78.819,858 80.672,859 74.102,860 73.998,861 86.368,862 27.483,863 239.614,864 71.323,865 6.036,866 6.447,867 8.554,868 6.044,869 6.001,870 7.142,871 4.309,872 27.307,873 5.821,874 33.468,875 1.572,876 1.642,877 1.681,878 1.544,879 1.542,880 1.799,881 0.573,882 4.992,883 1.486,884 4.096,885 4.107,886 4.044,887 3.983,888 7.442,889 3.994,890 3.904,891 3.925,892 3.846,893 3.835,894 7.431,895 3.832,896 3.799,897 3.809,898 3.742,899 3.641,900 7.431,901 3.66,902 3.719,903 3.752,904 3.639,905 3.597,906 7.43,907 3.599,908 3.691,909 3.724,910 3.591,911 3.512,912 7.43,913 3.517,914 3.607,915 3.641,916 3.504,917 3.436,918 6.486,919 3.442,920 3.427,921 3.47,922 3.295,923 3.209,924 6.397,925 3.223,926 3.305,927 3.329,928 3.242,929 3.078,930 4.763,931 3.108,932 0.105,933 0.093,934 0.182,935 0.103,936 0.083,937 5.036,938 0.086,939 4.447,940 0.052,941 8.752,942 0.368,943 4.958,944 0.08,945 4.001,946 4.142,947 2.515,948 17.674,949 3.821,950 1.898,951 1.876,952 2.015,953 1.997,954 1.346,955 1.999,956 1.789,957 1.765,958 1.957,959 1.961,960 1.257,961 1.956,962 1.766,963 1.747,964 1.921,965 1.898,966 1.167,967 1.898,968 1.715,969 1.685,970 1.914,971 1.881,972 1.078,973 1.884,974 1.649,975 1.594,976 1.878,977 1.833,978 1.048,979 1.853,980 1.572,981 1.542,982 1.771,983 1.759,984 0.978,985 1.76,986 1.415,987 1.389,988 1.676,989 1.668,990 0.833,991 1.657,992 1.374,993 1.331,994 1.619,995 1.631,996 0.694,997 1.626,998 4.575,1000 5.974,1001 3.045,1002 7.567,1003 5.733,1004 9.257,1005 8.089,1006 11.01,1007 10.169,1008 23.831,1009 -0.079,1010 29.21,1011 -7.168,1012 -6.909,1013 52.114,1014 122.437,1015 300.95,1016 432.13,1017 494.759,1018 497.514,1019 497.514,1020 207.683,1021 8.722,1022 171.96,1023 171.96,1024 23,1025 13.616,1026 3.807,1027 3.459,1028 86.888,1029 179,1030 226,1031 0.237,1032 316.425,1033 598.2,1034 763.837,1035 67898,1036 33.482,1037 0.744,1038 0.588,1039 33.482,1040 26.449,1041 21.027,1042 0.438,1043 0.31,1044 14.636,1045 19.987,1046 14.085,1047 11.655,1048 21.027,1049 14.883,1050 20.53,1051 0.277,1052 0.164,1053 20.53,1054 12.171,1055 17.237,1056 0.166,1057 0.087,1058 17.237,1059 9.014,1060 14.054,1061 0.097,1062 0.045,1063 14.054,1064 6.582,1065 11.269,1066 0.057,1067 0.024,1068 11.269,1069 4.745,1070 0.352,1071 134.076,1072 0.185,1073 37.601,1074 0.724,1075 244,1076 853.655,1077 282.86,1078 778.396,1079 1023.5,1080 720,1081 300,1082 725.97,1083 339.532,1084 713.232,1085 1070.2,1086 669,1087 8.81} {0 CHEMBL1253587,1 1.365,2 13.588,3 6.612,4 43.715,5 185.25,6 6.596,8 4.752,9 4.86,10 4.193,11 4.2,12 5.753,13 4.172,14 5.398,15 5.572,16 4.663,17 4.616,18 6.438,19 4.582,20 5.738,21 5.912,22 4.889,23 4.857,24 6.766,25 4.832,26 5.912,27 6.087,28 5.054,29 5.024,30 6.969,31 5,32 6.055,33 6.223,34 5.176,35 5.135,36 7.221,37 5.112,38 6.153,39 6.34,40 5.203,41 5.224,42 7.259,43 5.18,44 6.223,45 6.413,46 5.206,47 5.282,48 7.391,49 5.212,50 6.286,51 6.514,52 5.139,53 5.281,54 7.378,55 5.191,56 0.05,57 1.39,58 25.979,59 11.657,60 18.708,61 15.076,62 0.948,63 2.259,64 52.332,65 18.951,66 107.174,67 25.726,68 1.748,69 2.933,70 75.823,71 24.193,72 160.229,73 32.625,74 1.713,75 3.491,76 89.774,77 28.76,78 203.411,79 38.862,80 2.809,81 3.924,82 105.32,83 32.216,84 291.954,85 43.431,86 2.658,87 4.334,88 115.188,89 35.901,90 310.358,91 49.075,92 3.226,93 4.656,94 123.485,95 38.94,96 371.951,97 53.805,98 2.861,99 4.778,100 131.033,101 40.266,102 369.686,103 57.069,104 294,105 82,106 0.198,107 0.414,108 0.666,109 0.812,110 0.849,111 0.854,112 3.955,113 1.04,114 -6.17,115 -6.02,116 -5.59,117 35.8,118 10,119 11,120 1,123 1,124 1,125 3,128 5,129 16,130 6,131 20,133 15,134 6,135 23,139 8,140 4,141 28,145 16,146 11,147 34,151 21,152 8,153 25,157 32,158 14,159 30,163 26,164 7,165 32,168 27,169 8,170 34,173 26,174 6125,175 32.989,176 32.989,177 32.989,178 32.989,179 32.989,180 31.529,181 36.8,182 19.19,183 33.504,184 26.421,185 26.421,186 26.421,187 26.421,188 26.421,189 24.204,190 44.671,191 8.81,192 27.286,193 5.403,194 3.916,195 2.177,196 1.171,197 0.913,198 0.877,199 4.632,200 1424,201 6.782,203 179.742,204 117.247,205 119.234,207 168.643,208 353.676,209 199.275,210 215.39,211 1.769,212 106.205,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,218 0.5,219 0.53,220 114,221 693,222 5.1,223 4.537,224 8.901,225 5.025,226 4.071,227 4.188,228 2.524,229 18.681,230 3.874,231 4.668,232 4,233 7.735,234 4.554,235 3.589,236 3.851,237 2.443,238 14.441,239 3.459,240 4.206,241 3.771,242 7.009,243 4.125,244 3.142,245 3.41,246 11.48,247 3.092,248 4.116,249 3.73,250 6.774,251 3.98,252 3.024,253 3.289,254 2.443,255 10.917,256 2.88,257 4.027,258 3.68,259 6.689,260 3.678,261 2.712,262 3.118,263 1.739,264 10.339,265 2.645,266 3.835,267 3.673,268 6.099,269 3.65,270 2.67,271 2.96,272 1.409,273 8.484,274 2.562,275 3.698,276 3.586,277 5.837,278 3.398,279 2.435,280 2.865,281 1.056,282 7.743,283 2.328,284 3.552,285 3.311,286 5.498,287 3.26,288 2.266,289 2.691,290 0.91,291 6.576,292 2.228,293 3.514,294 3.232,295 5.221,296 3.229,297 2.227,298 2.634,299 0.611,300 6.125,301 2.206,302 3.288,303 2.825,304 5.181,305 3.114,306 2.151,307 2.319,308 0.286,309 6.011,310 2.049,311 2.91,312 2.542,313 5.026,314 2.806,315 1.821,316 1.893,317 0.286,318 5.364,319 1.791,320 2.891,321 2.27,322 4.938,323 2.688,324 1.7,325 1.877,326 0.286,327 4.948,328 1.668,329 2.787,330 2.145,331 4.86,332 2.564,333 1.626,334 1.781,335 0.132,336 4.426,337 1.496,338 2.786,339 1.863,340 4.135,341 2.37,342 1.417,343 1.731,345 3.505,346 1.334,347 2.329,348 1.829,349 3.995,350 2.23,351 1.232,352 1.293,353 3.01,354 1.226,355 23.5,356 0.461,357 1.813,358 0.036,359 41.75,360 0.819,361 10,362 0.196,363 31.75,364 0.623,365 95.621,366 1.875,367 62.3,368 0.572,369 46.708,370 0.916,371 6.912,372 0.136,373 17.033,374 0.334,375 0.284,376 0.085,377 0.277,378 0.727,379 1.484,380 0.879,381 1.451,382 0.606,383 1.233,384 0.718,385 1.191,386 0.749,387 1.16,388 0.483,389 0.988,390 1.299,391 1.021,392 0.993,393 0.994,394 0.903,395 0.933,396 1.33,397 1.09,398 0.995,399 1.055,400 1.157,401 0.962,402 1.397,403 1.047,404 1.085,405 1.025,406 1.327,407 0.989,408 1.315,409 1.041,410 1.06,411 1.021,412 1.209,413 0.987,414 1.145,415 1.134,416 1.122,417 1.131,418 1.14,419 1.123,420 1.135,421 0.984,422 1.014,423 0.976,424 1.212,425 0.969,426 15,427 0.724,428 8.444,429 7.34,430 6.038,431 4.572,432 3.598,433 2.426,434 1.788,435 1.166,436 34616,437 84991,438 1.91,439 53.2,440 32,441 5,444 6,445 6,446 9,447 1.871,448 1.709,449 3.518,450 -0.761,451 148.819,452 1.365,453 2.852,454 4.591,455 5.598,456 5.855,457 5.892,458 3.083,459 5.594,460 5.63,461 3.766,462 4801.25,463 10.124,464 88571.6,465 737.732,466 1.841,467 5.534,468 0.278,469 0.008,470 0.103,471 0.073,472 0.051,473 0.035,474 0.027,475 0.019,476 0.015,477 0.011,478 0.618,479 0.17,480 0.5,481 2.228,482 296.259,483 -0.008,484 -0.128,485 0.058,486 -0.108,487 -0.045,488 -0.023,489 0.236,490 -0.043,491 0.237,492 -0.021,493 0.169,494 0.091,495 -0.003,496 0.056,497 0.063,498 0.062,499 -0.042,500 0.076,501 -0.062,502 -0.01,503 0.056,504 0.004,505 -0.077,506 0.05,507 0.014,508 0.016,509 -0.005,510 0.013,511 -0.034,512 0.001,513 -0.034,514 0.008,515 -0.007,516 0.009,517 -0.036,518 0.007,519 0.071,520 -0.081,521 -0.084,522 -0.094,523 0.048,524 -0.121,525 -0.022,526 0.005,527 0.003,528 0.007,529 0.005,530 0.01,531 3.137,532 7.097,533 0.314,534 68.461,535 1.005,536 1.134,537 4.945,538 24.449,539 0.61,540 4.007,541 4.419,542 4.745,543 5.147,544 5.501,545 5.835,546 6.105,547 6.372,548 6.582,549 6.735,550 7.683,551 0.577,552 718.97,553 4.007,554 5.609,555 6.5,556 7.46,557 8.402,558 9.387,559 10.357,560 11.355,561 12.34,562 13.345,569 109,570 7,572 54,573 112,574 39,578 3,579 4,580 12,581 10,582 6,583 16,584 9,585 30,586 4,587 7,588 5,589 1,591 8,592 58,593 12,595 12,597 0.25,598 12,604 2,605 1,607 1,608 1,609 1,610 5,611 1,612 3,614 2,615 1,616 10,617 51,619 11,620 7,621 5,622 4,623 11,625 5,626 2,627 5,628 29.833,629 22.5,630 11.34,631 7.653,632 0.637,633 1.068,634 0.876,635 13.216,636 9.988,637 4.127,638 4.605,639 4.963,640 5.394,641 5.79,642 6.176,643 6.515,644 6.812,645 7.069,646 7.288,647 1,648 101,649 19.696,650 9.061,651 7.912,652 36.496,653 30.712,654 2.412,655 123,656 682.724,657 171.122,659 202.724,660 171.122,661 885.448,663 88.252,664 27.88,665 9.476,666 183.681,667 64.556,669 682.724,670 682.724,671 171.122,672 202.724,673 506.157,674 357.291,675 22,677 116.132,678 45.513,679 9.476,680 682.724,681 202.724,682 171.122,683 682.724,684 73.393,685 97.728,686 202.724,687 682.724,688 202.724,689 171.122,690 0.587,691 0.344,692 0.191,693 0.114,694 37,695 21,696 0.17,697 19,698 4,699 1.438,700 4.827,701 631.213,702 0.5,703 15,704 285.294,705 41.342,706 16.304,707 7.941,708 202.724,712 1056.57,713 61,714 68.138,715 1.612,717 -1.876,718 109.552,719 123.554,720 0.202,721 0.421,722 0.678,723 0.827,724 0.865,725 0.87,726 5.481,727 2.266,728 6.594,729 7.743,730 5.106,731 5.293,732 4.035,733 7.619,734 5.033,735 6.711,736 2.227,737 8.3,738 6.576,739 5.165,740 5.407,741 3.546,742 9.263,743 5.064,744 8.083,745 2.151,746 10.136,747 6.125,748 6.971,749 7.305,750 5.403,751 12.477,752 6.815,753 9.49,754 1.821,755 12.056,756 6.011,757 7.828,758 8.172,759 5.674,760 14.973,761 7.635,762 10.936,763 1.7,764 14.034,765 5.364,766 9.258,767 9.673,768 7.001,769 17.911,770 9.013,771 12.41,772 1.626,773 16.054,774 4.948,775 10.429,776 10.841,777 7.598,778 20.69,779 10.138,780 13.908,781 1.417,782 18.107,783 4.426,784 11.78,785 12.238,786 8.705,787 23.59,788 11.437,789 4.071,790 1.232,791 20.185,792 3.505,793 13.071,794 13.53,795 9.457,796 26.46,797 12.678,798 3.589,799 18.681,800 22.283,801 3.01,802 14.419,803 14.909,804 10.461,805 29.365,806 13.974,807 3.142,808 14.441,809 24.398,810 4.188,811 15.759,812 16.258,813 11.289,814 32.267,815 15.262,816 3.024,817 11.48,818 26.526,819 3.851,820 17.12,821 17.642,822 12.243,823 35.18,824 16.57,825 2.712,826 10.917,827 28.664,828 3.41,829 18.483,830 19.019,831 13.11,832 38.095,833 17.881,834 2.67,835 10.339,836 30.81,837 3.289,838 19.855,839 20.412,840 14.039,841 41.014,842 19.201,843 2.435,844 8.484,845 32.964,846 3.118,847 21.231,848 21.805,849 14.925,850 43.934,851 20.525,852 35245,853 55580,854 32.997,855 66.535,856 82.78,857 86.842,858 90.828,859 81.636,860 81.598,861 89.771,862 33.136,863 262.654,864 78.83,865 6.1,866 6.492,867 8.854,868 6.127,869 6.071,870 6.791,871 4.331,872 28.497,873 5.874,874 38.091,875 1.533,876 1.608,877 1.682,878 1.512,879 1.511,880 1.662,881 0.614,882 4.864,883 1.46,884 4.115,885 4.124,886 4.065,887 3.992,888 7.441,889 4.004,890 3.855,891 3.865,892 3.801,893 3.682,894 7.431,895 3.707,896 3.777,897 3.834,898 3.65,899 3.654,900 7.43,901 3.638,902 3.731,903 3.76,904 3.627,905 3.607,906 7.43,907 3.607,908 3.698,909 3.74,910 3.593,911 3.53,912 7.429,913 3.534,914 3.665,915 3.714,916 3.541,917 3.5,918 4.893,919 3.495,920 3.578,921 3.632,922 3.445,923 3.412,924 4.675,925 3.404,926 3.553,927 3.596,928 3.424,929 3.395,930 4.451,931 3.391,932 0.094,933 0.084,934 0.165,935 0.093,936 0.075,937 5.1,938 0.078,939 4.537,940 0.047,941 8.901,942 0.346,943 5.025,944 0.072,945 4.071,946 4.188,947 2.524,948 18.681,949 3.874,950 1.826,951 1.81,952 2.041,953 2.018,954 1.383,955 1.999,956 1.791,957 1.76,958 1.978,959 1.957,960 1.358,961 1.983,962 1.775,963 1.728,964 1.939,965 1.925,966 1.286,967 1.925,968 1.721,969 1.692,970 1.918,971 1.89,972 1.167,973 1.89,974 1.65,975 1.6,976 1.912,977 1.848,978 1.166,979 1.87,980 1.649,981 1.594,982 1.893,983 1.822,984 1.13,985 1.849,986 1.611,987 1.568,988 1.856,989 1.794,990 1.067,991 1.812,992 1.561,993 1.502,994 1.812,995 1.748,996 0.981,997 1.773,998 4.691,1000 6.08,1001 3.045,1002 7.667,1003 5.733,1004 9.37,1005 8.106,1006 11.152,1007 17.374,1009 5.723,1010 44.351,1011 -5.733,1012 -6.588,1013 62.855,1014 148.819,1015 310.877,1016 500.435,1017 610.144,1018 638.183,1019 642.183,1020 256.439,1021 9.351,1022 149.96,1023 149.96,1024 23,1025 13.805,1026 3,1027 3,1028 106.469,1029 223,1030 376,1031 0.232,1032 382.761,1033 720.82,1034 925.698,1035 146304,1036 37.941,1037 0.744,1038 0.63,1039 37.941,1040 32.141,1041 23.945,1042 0.443,1043 0.347,1044 18.44,1045 22.799,1046 17.695,1047 14.759,1048 23.945,1049 18.713,1050 22.929,1051 0.28,1052 0.186,1053 22.929,1054 15.217,1055 18.282,1056 0.16,1057 0.094,1058 18.282,1059 10.758,1060 16.15,1061 0.094,1062 0.048,1063 16.15,1064 8.272,1065 13.29,1066 0.054,1067 0.025,1068 13.29,1069 5.998,1070 0.347,1071 151.997,1072 0.174,1073 41.695,1074 0.698,1075 272,1076 872.826,1077 316.617,1078 785.636,1079 1048.61,1080 732,1081 332,1082 762.455,1083 376.183,1084 740.403,1085 1120.38,1086 697,1087 7.155} {0 CHEMBL1253588,1 1.37,2 12.848,3 5.109,4 26.107,5 166.87,6 6.621,8 4.652,9 4.759,10 4.095,11 4.1,12 5.66,13 4.074,14 5.297,15 5.467,16 4.582,17 4.527,18 6.338,19 4.498,20 5.649,21 5.816,22 4.812,23 4.776,24 6.735,25 4.752,26 5.838,27 6.02,28 4.924,29 4.931,30 6.911,31 4.894,32 5.95,33 6.136,34 4.993,35 5.004,36 7.072,37 4.962,38 6.008,39 6.206,40 4.999,41 5.043,42 7.116,43 4.988,44 6.036,45 6.238,46 4.967,47 5.056,48 7.213,49 4.978,50 6.033,51 6.268,52 4.926,53 5.035,54 7.147,55 4.951,56 0.073,57 1.253,58 23.455,59 10.493,60 21.757,61 13.521,62 0.832,63 2.053,64 47.125,65 17.19,66 96.894,67 23.225,68 1.643,69 2.695,70 69.185,71 22.218,72 163.101,73 29.852,74 1.693,75 3.208,76 83.375,77 26.536,78 214.902,79 36.112,80 2.391,81 3.489,82 94.366,83 28.854,84 255.668,85 39.471,86 2.353,87 3.671,88 99.618,89 30.52,90 282.062,91 42.227,92 2.974,93 3.754,94 103,95 31.468,96 343.165,97 43.929,98 2.063,99 3.723,100 101.245,101 31.446,102 298.753,103 44.789,104 237,105 76,106 0.203,107 0.444,108 0.699,109 0.845,110 0.877,111 0.877,112 3.854,113 1.026,114 -5.45,115 -5.33,116 -4.98,117 35.7,118 9,119 9,120 1,123 1,124 1,125 3,128 4,129 14,130 5,131 18,133 14,134 3,135 18,136 3,138 3,139 8,140 3,141 24,142 1,144 2,145 16,146 7,147 24,148 1,150 4,151 18,152 5,153 19,154 2,157 27,158 12,159 20,160 1,162 1,163 17,164 3,165 25,166 2,167 3,168 21,169 7,170 25,172 4,173 21,174 4818,175 29.497,176 29.497,177 29.497,178 29.497,179 29.497,180 28.192,181 32.645,182 16.898,183 29.961,184 23.968,185 23.968,186 23.968,187 23.968,188 23.968,189 22.037,190 40.111,191 7.806,192 24.767,193 5.245,194 3.621,195 1.902,196 0.921,197 0.702,198 0.702,199 4.531,200 1227,201 6.325,203 159.831,204 104.765,205 104.812,207 151.92,208 314.646,209 178.785,210 196.986,211 1.7,212 96.139,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,218 0.5,219 0.55,220 103,221 591,222 5.076,223 4.508,224 8.82,225 5.003,226 4.046,227 4.168,228 2.524,229 18.107,230 3.859,231 4.666,232 4,233 7.735,234 4.553,235 3.588,236 3.845,237 2.443,238 14.438,239 3.457,240 4.205,241 3.771,242 6.967,243 4.119,244 3.136,245 3.41,246 11.398,247 3.088,248 4.109,249 3.681,250 6.759,251 3.979,252 3.022,253 3.289,254 1.739,255 10.871,256 2.88,257 4.026,258 3.674,259 6.687,260 3.674,261 2.69,262 3.108,263 1.409,264 10.222,265 2.645,266 3.776,267 3.599,268 6.089,269 3.616,270 2.651,271 2.89,272 1.056,273 8.425,274 2.531,275 3.676,276 3.359,277 5.836,278 3.385,279 2.419,280 2.812,281 0.91,282 7.726,283 2.319,284 3.534,285 3.232,286 5.493,287 3.237,288 2.235,289 2.67,290 0.611,291 6.573,292 2.215,293 3.293,294 2.825,295 5.182,296 3.122,297 2.164,298 2.322,299 0.286,300 6.022,301 2.054,302 2.91,303 2.54,304 5.162,305 2.806,306 1.821,307 1.893,308 0.286,309 5.402,310 1.791,311 2.891,312 2.27,313 4.942,314 2.688,315 1.7,316 1.877,317 0.132,318 4.957,319 1.668,320 2.787,321 2.145,322 4.861,323 2.564,324 1.626,325 1.781,327 4.422,328 1.495,329 2.786,330 1.855,331 4.08,332 2.367,333 1.413,334 1.73,336 3.505,337 1.331,338 2.321,339 1.828,340 3.993,341 2.23,342 1.232,343 1.282,345 3.001,346 1.226,347 2.276,348 1.46,349 3.788,350 2.145,351 1.17,352 1.259,353 2.327,354 1.125,355 21.167,356 0.46,357 1.768,358 0.038,359 37.25,360 0.81,361 8.5,362 0.185,363 28.75,364 0.625,365 82.489,366 1.793,367 56.233,368 0.574,369 39.489,370 0.858,371 6.163,372 0.134,373 15.327,374 0.333,375 0.291,376 0.094,377 0.283,378 0.761,379 1.453,380 0.884,381 1.421,382 0.674,383 1.213,384 0.737,385 1.186,386 0.741,387 1.153,388 0.524,389 0.975,390 1.277,391 1.064,392 1.013,393 1.038,394 0.93,395 0.974,396 1.292,397 1.096,398 1.034,399 1.07,400 1.173,401 1.002,402 1.319,403 1.038,404 1.076,405 1.02,406 1.245,407 0.995,408 1.257,409 1.043,410 1.054,411 1.027,412 1.293,413 0.997,414 1.124,415 1.048,416 1.1,417 1.05,418 1.114,419 1.067,420 1.02,421 0.971,422 0.905,423 0.956,424 1.059,425 0.911,426 14,427 0.558,428 8.222,429 7.09,430 5.358,431 3.825,432 2.827,433 1.97,434 1.483,435 0.961,436 27321,437 67035,438 1.912,439 53.1,440 27,441 5,443 1,444 4,445 6,446 9,447 1.846,448 1.704,449 3.462,450 -0.393,451 134.24,452 1.37,453 2.994,454 4.713,455 5.693,456 5.913,457 5.913,458 2.978,459 5.393,460 5.481,461 3.718,462 3848.59,463 9.815,464 66762.2,465 648.242,466 1.864,467 5.379,468 0.286,469 0.008,470 0.108,471 0.076,472 0.052,473 0.035,474 0.026,475 0.02,476 0.015,477 0.011,478 0.637,479 0.17,480 0.5,481 2.15,482 260.395,483 -0.023,484 -0.099,485 0.052,486 -0.081,487 -0.07,488 -0.008,489 0.21,490 -0.029,491 0.241,492 -0.006,493 0.145,494 0.107,495 0.007,496 0.026,497 0.039,498 0.03,499 -0.005,500 0.04,501 -0.064,502 -0.029,503 0.006,504 -0.021,505 -0.068,506 0.005,507 -0.015,508 0.003,509 -0.02,510 0.001,511 -0.048,512 -0.009,513 -0.023,514 -0.017,515 -0.012,516 -0.016,517 -0.064,518 -0.012,519 0.091,520 -0.029,521 -0.063,522 -0.045,523 0.07,524 -0.084,525 0.016,526 0.016,527 0.096,528 0.029,529 0.087,530 0.074,531 3.31,532 6.621,533 0.348,534 58.108,535 1.006,536 1.134,537 4.225,538 17.85,539 0.61,540 3.912,541 4.344,542 4.673,543 5.05,544 5.389,545 5.704,546 5.956,547 6.236,548 6.435,549 6.575,550 7.389,551 0.577,552 648.87,553 3.912,554 5.525,555 6.422,556 7.383,557 8.326,558 9.308,559 10.276,560 11.27,561 12.251,562 13.251,569 98,570 6,572 49,573 101,574 35,578 3,579 4,580 12,581 9,582 6,583 14,584 8,585 27,586 4,587 6,588 4,589 1,591 7,592 52,593 11,594 1,595 11,597 0.25,598 11,600 1,604 2,605 1,607 1,608 1,609 1,610 4,611 1,612 3,613 1,614 2,615 1,616 9,617 46,618 1,619 9,620 6,621 5,622 4,623 11.2,624 1,625 4,626 2,627 4,628 27,629 20.117,630 10.049,631 6.703,632 0.629,633 1.069,634 0.864,635 11.019,636 9.759,637 4.025,638 4.522,639 4.89,640 5.298,641 5.677,642 6.045,643 6.37,644 6.688,645 6.928,646 7.127,647 1,648 93,649 17.775,650 8.299,651 7.931,652 32.877,653 28.015,654 2.431,655 111.833,656 600.326,657 150.036,659 209.262,660 150.036,661 809.589,663 79.427,664 22.811,665 52.16,666 151.345,667 53.556,669 600.326,670 600.326,671 150.036,672 209.262,673 423.76,674 321.146,675 64.683,677 102.238,678 38.322,679 9.476,680 600.326,681 209.262,682 150.036,683 600.326,684 61.133,685 88.903,686 209.262,687 600.326,688 209.262,689 150.036,690 0.596,691 0.352,692 0.188,693 0.11,694 36,695 20,696 0.149,697 15,698 4,699 1.438,700 4.603,701 543.096,702 0.5,703 15,704 250.084,705 36.74,706 13.797,707 6.655,708 209.262,711 42.683,712 959.624,713 55,714 53.448,715 1.613,717 -1.241,718 98.574,719 111.099,720 0.207,721 0.453,722 0.712,723 0.861,724 0.894,725 0.894,726 5.394,727 2.235,728 6.529,729 7.726,730 5.03,731 5.209,732 3.84,733 7.562,734 4.957,735 6.635,736 2.164,737 8.245,738 6.573,739 5.13,740 5.352,741 3.268,742 9.203,743 5.027,744 8.016,745 1.821,746 10.088,747 6.022,748 6.917,749 7.238,750 5.174,751 12.4,752 6.764,753 9.43,754 1.7,755 12.012,756 5.402,757 7.796,758 8.123,759 5.396,760 14.86,761 7.606,762 10.882,763 1.626,764 13.99,765 4.957,766 9.217,767 9.622,768 6.754,769 17.774,770 8.98,771 12.36,772 1.413,773 16.008,774 4.422,775 10.394,776 10.797,777 7.328,778 20.512,779 10.112,780 13.86,781 1.232,782 18.055,783 3.505,784 11.739,785 12.194,786 8.452,787 23.381,788 11.409,789 4.046,790 1.17,791 20.126,792 3.001,793 13.028,794 13.488,795 9.194,796 26.212,797 12.65,798 3.588,799 18.107,800 22.216,801 2.327,802 14.371,803 14.866,804 10.208,805 29.083,806 13.944,807 3.136,808 14.438,809 24.321,810 4.168,811 15.706,812 16.212,813 11.033,814 31.948,815 15.23,816 3.022,817 11.398,818 26.439,819 3.845,820 17.06,821 17.593,822 11.994,823 34.827,824 16.535,825 2.69,826 10.871,827 28.567,828 3.41,829 18.417,830 18.967,831 12.86,832 37.707,833 17.842,834 2.651,835 10.222,836 30.703,837 3.289,838 19.782,839 20.356,840 13.794,841 40.592,842 19.158,843 2.419,844 8.425,845 32.846,846 3.108,847 21.152,848 21.745,849 14.682,850 43.479,851 20.477,852 27661,853 43640,854 29.819,855 59.796,856 75.912,857 79.609,858 82.771,859 74.848,860 74.802,861 81.913,862 27.678,863 245.082,864 72.175,865 6.076,866 6.463,867 8.773,868 6.096,869 6.046,870 6.77,871 4.331,872 27.895,873 5.859,874 34.377,875 1.549,876 1.625,877 1.689,878 1.528,879 1.527,880 1.672,881 0.565,882 5.002,883 1.473,884 4.108,885 4.118,886 4.057,887 3.987,888 7.439,889 3.999,890 3.849,891 3.861,892 3.794,893 3.677,894 7.43,895 3.7,896 3.775,897 3.83,898 3.649,899 3.651,900 7.43,901 3.636,902 3.729,903 3.758,904 3.626,905 3.605,906 7.43,907 3.605,908 3.697,909 3.738,910 3.592,911 3.53,912 6.446,913 3.533,914 3.579,915 3.632,916 3.447,917 3.412,918 4.831,919 3.405,920 3.555,921 3.598,922 3.425,923 3.395,924 4.675,925 3.392,926 3.498,927 3.555,928 3.347,929 3.339,930 4.448,931 3.334,932 0.104,933 0.092,934 0.18,935 0.102,936 0.083,937 5.076,938 0.085,939 4.508,940 0.052,941 8.82,942 0.37,943 5.003,944 0.079,945 4.046,946 4.168,947 2.524,948 18.107,949 3.859,950 1.82,951 1.802,952 2.041,953 2.011,954 1.383,955 1.995,956 1.79,957 1.757,958 1.976,959 1.956,960 1.352,961 1.982,962 1.773,963 1.728,964 1.931,965 1.921,966 1.273,967 1.92,968 1.72,969 1.691,970 1.912,971 1.89,972 1.167,973 1.89,974 1.649,975 1.6,976 1.896,977 1.825,978 1.13,979 1.851,980 1.612,981 1.569,982 1.856,983 1.795,984 1.067,985 1.812,986 1.561,987 1.502,988 1.813,989 1.749,990 0.981,991 1.773,992 1.464,993 1.407,994 1.731,995 1.66,996 0.952,997 1.685,998 4.595,1000 5.999,1001 3.045,1002 7.598,1003 5.733,1004 9.307,1005 8.1,1006 11.089,1007 15.445,1008 12.621,1009 5.35,1010 36.885,1011 -5.631,1012 -6.656,1013 56.56,1014 134.24,1015 293.378,1016 461.841,1017 557.938,1018 579.448,1019 579.448,1020 214.366,1021 9.13,1022 143.89,1023 143.89,1024 23,1025 13.714,1026 2.807,1027 2.807,1028 90.307,1029 191,1030 326,1031 0.227,1032 343.323,1033 645.47,1034 829.468,1035 113633,1036 34.242,1037 0.744,1038 0.627,1039 34.242,1040 28.858,1041 21.49,1042 0.439,1043 0.342,1044 16.517,1045 20.471,1046 15.839,1047 13.172,1048 21.49,1049 16.764,1050 21.074,1051 0.277,1052 0.185,1053 21.074,1054 14.025,1055 17.21,1056 0.162,1057 0.095,1058 17.21,1059 10.062,1060 14.676,1061 0.095,1062 0.049,1063 14.676,1064 7.633,1065 12.095,1066 0.055,1067 0.025,1068 12.095,1069 5.543,1070 0.341,1071 136.431,1072 0.183,1073 38.596,1074 0.678,1075 250,1076 785.505,1077 290.189,1078 709.433,1079 946.81,1080 660,1081 307,1082 688.576,1083 347.529,1084 671.051,1085 1016.53,1086 631,1087 7.721} {0 CHEMBL1253589,1 1.374,2 14.038,3 7.379,4 54.448,5 191.422,6 6.628,8 4.779,9 4.888,10 4.21,11 4.223,12 5.817,13 4.194,14 5.408,15 5.585,16 4.643,17 4.628,18 6.471,19 4.583,20 5.747,21 5.932,22 4.886,23 4.849,24 6.833,25 4.819,26 5.917,27 6.089,28 5.046,29 4.984,30 7.07,31 4.971,32 6.036,33 6.2,34 5.167,35 5.092,36 7.292,37 5.083,38 6.108,39 6.275,40 5.25,41 5.212,42 7.314,43 5.184,44 6.266,45 6.456,46 5.259,47 5.302,48 7.493,49 5.245,50 6.318,51 6.538,52 5.246,53 5.323,54 7.504,55 5.251,56 0.089,57 1.427,58 26.605,59 11.961,60 25.001,61 15.451,62 0.974,63 2.29,64 52.537,65 19.297,66 122.826,67 26.319,68 1.687,69 2.934,70 76.048,71 24.309,72 194.858,73 33.263,74 2.052,75 3.379,76 91.169,77 27.615,78 261.913,79 37.396,80 3.185,81 3.743,82 104.311,83 30.485,84 405.525,85 40.975,86 2.667,87 4.226,88 109.631,89 34.879,90 336.395,91 47.311,92 3.608,93 4.742,94 129.765,95 39.421,96 468.346,97 54.526,98 3.152,99 4.923,100 135.741,101 41.285,102 482.245,103 58.361,104 361,105 80,106 0.198,107 0.412,108 0.659,109 0.789,110 0.838,111 0.858,112 3.992,113 1.052,114 -5.96,115 -5.82,116 -5.41,117 35.4,118 9,119 13,120 1,124 1,125 3,128 6,129 18,130 6,131 18,133 15,134 3,135 22,136 3,138 3,139 8,140 4,141 30,142 1,144 2,145 14,146 9,147 22,148 3,150 4,151 20,152 9,153 29,154 2,156 2,157 29,158 13,159 30,160 1,162 3,163 24,164 7,165 35,166 2,167 3,168 31,169 10,170 33,172 4,173 29,174 6963,175 34.48,176 34.48,177 34.48,178 34.48,179 34.48,180 32.865,181 35.748,182 20.443,183 35.028,184 26.843,185 26.843,186 26.843,187 26.843,188 26.843,189 24.334,190 39.741,191 9.302,192 27.734,193 5.446,194 3.957,195 2.246,196 1.346,197 1.005,198 0.861,199 4.661,200 1494,201 7,203 227.197,205 152.06,208 450.147,211 1.895,212 121.934,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 119,221 744,222 5.056,223 4.486,224 8.811,225 4.978,226 4.022,227 4.157,228 2.568,229 18.052,230 3.833,231 4.66,232 4.002,233 7.734,234 4.547,235 3.584,236 3.837,237 2.443,238 14.433,239 3.449,240 4.19,241 3.77,242 6.931,243 3.996,244 3.045,245 3.41,246 11.141,247 2.889,248 4.04,249 3.722,250 6.76,251 3.704,252 2.754,253 3.281,254 2.443,255 10.437,256 2.648,257 3.866,258 3.68,259 6.101,260 3.663,261 2.676,262 2.983,263 2.394,264 8.484,265 2.579,266 3.704,267 3.656,268 5.837,269 3.417,270 2.46,271 2.868,272 1.739,273 7.745,274 2.338,275 3.622,276 3.577,277 5.507,278 3.316,279 2.334,280 2.785,281 1.068,282 6.644,283 2.269,284 3.541,285 3.368,286 5.295,287 3.239,288 2.238,289 2.683,290 0.91,291 6.273,292 2.216,293 3.517,294 3.237,295 5.208,296 3.215,297 2.21,298 2.647,299 0.493,300 6.009,301 2.194,302 3.292,303 2.851,304 5.054,305 3.1,306 2.133,307 2.324,308 0.286,309 5.931,310 2.04,311 2.905,312 2.482,313 4.938,314 2.806,315 1.821,316 1.893,317 0.286,318 5.359,319 1.792,320 2.881,321 2.272,322 4.913,323 2.687,324 1.698,325 1.853,326 0.286,327 4.813,328 1.667,329 2.787,330 2.147,331 4.778,332 2.536,333 1.595,334 1.781,335 0.07,336 4.191,337 1.473,338 2.755,339 1.916,340 4.027,341 2.373,342 1.419,343 1.701,345 3.505,346 1.337,347 2.35,348 1.828,349 3.99,350 2.231,351 1.234,352 1.316,353 3.007,354 1.226,355 24.333,356 0.459,357 1.687,358 0.032,359 43.75,360 0.825,361 11.5,362 0.217,363 32.25,364 0.608,365 97.581,366 1.841,367 65.067,368 0.576,369 52.239,370 0.986,371 7.378,372 0.139,373 17.607,374 0.332,375 0.281,376 0.062,377 0.288,378 0.73,379 1.472,380 0.89,381 1.442,382 0.624,383 1.236,384 0.652,385 1.22,386 0.776,387 1.197,388 0.504,389 1.04,390 1.131,391 1.06,392 0.913,393 1.03,394 0.899,395 0.934,396 1.429,397 1.077,398 1.035,399 1.04,400 1.231,401 0.956,402 1.498,403 0.951,404 1.095,405 0.927,406 1.368,407 0.917,408 1.199,409 1.164,410 1.032,411 1.14,412 1.205,413 1.059,414 1.224,415 1.065,416 1.106,417 1.058,418 1.178,419 1.054,420 1.11,421 1,422 0.973,423 0.986,424 1.047,425 0.952,426 14,427 0.749,428 8.667,429 7.278,430 5.35,431 4.506,432 3.398,433 2.561,434 1.887,435 1.225,436 37792,437 98168,438 1.878,439 53.1,440 37,441 5,443 1,444 8,445 6,446 3,447 1.88,448 1.687,449 3.593,450 -0.4,451 155.284,452 1.374,453 2.863,454 4.574,455 5.474,456 5.815,457 5.959,458 3.189,459 5.652,460 5.685,461 3.83,462 5278.07,463 10.238,464 101567,465 770.68,466 1.794,467 5.594,468 0.255,469 0.007,470 0.108,471 0.073,472 0.046,473 0.035,474 0.024,475 0.019,476 0.014,477 0.01,478 0.59,479 0.17,480 0.5,481 2.347,482 312.467,483 -0.021,484 -0.103,485 0.039,486 -0.088,487 -0.044,488 -0.02,489 0.223,490 -0.058,491 0.19,492 -0.043,493 0.139,494 0.052,495 0.041,496 0.013,497 0.118,498 0.028,499 -0.008,500 0.083,501 -0.08,502 -0.015,503 0.033,504 -0.002,505 -0.084,506 0.037,507 -0.012,508 0.097,509 0.003,510 0.091,511 -0.026,512 0.056,513 0.048,514 -0.069,515 0.014,516 -0.066,517 -0.019,518 -0.038,519 0.032,520 -0.025,521 -0.058,522 -0.035,523 0.024,524 -0.064,525 0.009,526 0.002,527 0.047,528 0.009,529 0.075,530 0.033,531 3.827,532 7.059,533 0.245,534 76.55,535 1.007,536 1.134,537 4.734,538 22.407,539 0.608,540 4.025,541 4.394,542 4.71,543 5.05,544 5.357,545 5.677,546 5.932,547 6.18,548 6.361,549 6.475,550 8.051,551 0.576,552 749,553 4.025,554 5.602,555 6.479,556 7.413,557 8.341,558 9.304,559 10.261,560 11.24,561 12.213,562 13.201,569 113,570 8,572 55,573 115,574 40,578 3,579 3,580 6,581 9,582 5,583 17,584 10,585 30,586 4,587 8,588 6,589 1,591 9,592 60,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 9,617 53,618 1,619 13,620 6,621 5,622 3,623 11.5,624 1,625 6,627 6,628 31.417,629 22.7,630 12.132,631 8.036,632 0.659,633 1.074,634 0.859,635 16.194,636 9.557,637 4.159,638 4.605,639 4.949,640 5.333,641 5.684,642 6.057,643 6.38,644 6.688,645 6.915,646 7.096,647 0.9,648 100,649 20.637,650 9.574,651 8.027,652 37.553,653 30.961,654 2.527,655 133.917,656 694.495,657 174.557,659 259.552,660 174.557,661 954.047,663 79.427,664 32.949,665 52.16,666 194.018,667 75.556,669 694.495,670 694.495,671 174.557,672 259.552,673 588.555,674 322.809,675 42.683,677 112.376,678 52.705,679 9.476,680 694.495,681 259.552,682 174.557,683 694.495,684 85.654,685 88.903,686 259.552,687 694.495,688 259.552,689 174.557,690 0.576,691 0.341,692 0.184,693 0.104,694 32,695 20,696 0.2,697 23,698 2,699 1.308,700 4.954,701 639.563,702 0.308,703 13,704 301.58,705 44.655,706 19.22,707 9.563,708 259.552,711 42.683,712 1128.6,713 63,714 80.635,715 1.564,717 -3.829,718 113.763,719 128.178,720 0.201,721 0.42,722 0.671,723 0.803,724 0.853,725 0.874,726 5.481,727 2.238,728 6.547,729 6.644,730 5.081,731 5.293,732 4.13,733 7.538,734 5.007,735 6.691,736 2.21,737 8.234,738 6.273,739 5.056,740 5.352,741 3.764,742 9.12,743 4.941,744 8.046,745 2.133,746 10.056,747 6.009,748 6.893,749 7.277,750 5.561,751 12.339,752 6.728,753 9.438,754 1.821,755 11.966,756 5.931,757 7.71,758 8.117,759 5.89,760 14.803,761 7.498,762 10.873,763 1.698,764 13.937,765 5.359,766 9.148,767 9.627,768 7.192,769 17.726,770 8.888,771 12.338,772 1.595,773 15.953,774 4.813,775 10.305,776 10.781,777 7.814,778 20.472,779 9.995,780 13.828,781 1.419,782 18.002,783 4.191,784 11.655,785 12.179,786 8.912,787 23.344,788 11.297,789 4.022,790 1.234,791 20.077,792 3.505,793 12.94,794 13.463,795 9.674,796 26.178,797 12.533,798 3.584,799 18.052,800 22.171,801 3.007,802 14.285,803 14.839,804 10.676,805 29.049,806 13.829,807 3.045,808 14.433,809 24.281,810 4.157,811 15.619,812 16.182,813 11.51,814 31.913,815 15.114,816 2.754,817 11.141,818 26.404,819 3.837,820 16.973,821 17.561,822 12.465,823 34.79,824 16.42,825 2.676,826 10.437,827 28.535,828 3.41,829 18.328,830 18.932,831 13.335,832 37.668,833 17.727,834 2.46,835 8.484,836 30.674,837 3.281,838 19.692,839 20.319,840 14.268,841 40.55,842 19.042,843 2.334,844 7.745,845 32.82,846 2.983,847 21.058,848 21.706,849 15.158,850 43.434,851 20.359,852 39158,853 63493,854 33.402,855 68.75,856 82.831,857 87.053,858 91.106,859 81.857,860 81.78,861 91.009,862 34.857,863 253.537,864 78.968,865 6.056,866 6.441,867 8.764,868 6.079,869 6.022,870 6.759,871 4.42,872 27.778,873 5.833,874 40.443,875 1.506,876 1.583,877 1.656,878 1.488,879 1.487,880 1.655,881 0.634,882 4.61,883 1.436,884 4.101,885 4.112,886 4.048,887 3.984,888 7.444,889 3.995,890 3.829,891 3.849,892 3.776,893 3.663,894 7.432,895 3.68,896 3.778,897 3.824,898 3.655,899 3.647,900 7.43,901 3.638,902 3.734,903 3.763,904 3.629,905 3.605,906 7.43,907 3.606,908 3.708,909 3.748,910 3.606,911 3.537,912 7.43,913 3.544,914 3.68,915 3.726,916 3.565,917 3.509,918 7.427,919 3.507,920 3.635,921 3.686,922 3.503,923 3.484,924 6.445,925 3.476,926 3.571,927 3.627,928 3.427,929 3.41,930 4.733,931 3.401,932 0.092,933 0.082,934 0.16,935 0.091,936 0.073,937 5.056,938 0.076,939 4.486,940 0.047,941 8.811,942 0.328,943 4.978,944 0.07,945 4.022,946 4.157,947 2.568,948 18.052,949 3.833,950 1.803,951 1.778,952 2.041,953 1.982,954 1.383,955 1.987,956 1.784,957 1.754,958 1.967,959 1.951,960 1.347,961 1.966,962 1.77,963 1.728,964 1.936,965 1.916,966 1.265,967 1.915,968 1.718,969 1.688,970 1.928,971 1.889,972 1.17,973 1.891,974 1.665,975 1.617,976 1.914,977 1.865,978 1.167,979 1.882,980 1.654,981 1.602,982 1.904,983 1.825,984 1.166,985 1.851,986 1.635,987 1.577,988 1.873,989 1.814,990 1.13,991 1.84,992 1.592,993 1.545,994 1.856,995 1.787,996 1.058,997 1.808,998 4.71,1000 6.066,1001 3.045,1002 7.622,1003 5.733,1004 9.291,1005 8.095,1006 11.035,1007 14.986,1008 13.059,1009 5.08,1010 36.185,1011 -7.064,1012 -6.7,1013 65.096,1014 155.284,1015 323.494,1016 516.914,1017 618.602,1018 657.092,1019 673.357,1020 347.946,1021 8.898,1022 178.03,1023 178.03,1024 17,1025 13.67,1026 3.17,1027 3.17,1028 136.558,1029 243,1030 396,1031 0.272,1032 400.816,1033 756.63,1034 969.751,1035 83195,1036 39.725,1037 0.75,1038 0.623,1039 39.725,1040 33.003,1041 24.985,1042 0.454,1043 0.351,1044 19.019,1045 23.827,1046 18.331,1047 15.341,1048 24.985,1049 19.293,1050 22.756,1051 0.284,1052 0.186,1053 22.756,1054 14.87,1055 18.587,1056 0.169,1057 0.097,1058 18.587,1059 10.686,1060 15.458,1061 0.1,1062 0.05,1063 15.458,1064 7.679,1065 12.037,1066 0.057,1067 0.026,1068 12.037,1069 5.419,1070 0.409,1071 158.664,1072 0.173,1073 43.157,1074 0.814,1075 270,1076 912.976,1077 313.288,1078 824.26,1079 1080.95,1080 764,1081 325,1082 763.848,1083 368.187,1084 742.993,1085 1116.09,1086 699,1087 7.955} {0 CHEMBL1253590,1 1.402,2 13.35,3 2.828,4 7.999,5 139.985,6 6.771,8 4.503,9 4.606,10 3.947,11 3.931,12 5.567,13 3.914,14 5.131,15 5.295,16 4.416,17 4.365,18 6.227,19 4.337,20 5.51,21 5.681,22 4.663,23 4.61,24 6.703,25 4.588,26 5.691,27 5.871,28 4.776,29 4.748,30 6.831,31 4.719,32 5.796,33 5.98,34 4.852,35 4.814,36 7.01,37 4.787,38 5.835,39 6.02,40 4.892,41 4.839,42 7.124,43 4.806,44 5.882,45 6.085,46 4.735,47 4.797,48 7.214,49 4.73,50 5.796,51 6.037,52 4.543,53 4.69,54 7.027,55 4.592,56 0.165,57 1.065,58 19.852,59 8.846,60 34.573,61 11.279,62 0.782,63 1.74,64 39.319,65 14.552,66 106.937,67 19.648,68 1.67,69 2.285,70 59.931,71 18.847,72 224.977,73 25.659,74 1.89,75 2.666,76 72.175,77 21.97,78 250.101,79 30.221,80 2.506,81 2.865,82 81.327,83 23.555,84 318.918,85 32.535,86 2.507,87 2.977,88 84.175,89 24.575,90 342.991,91 34.343,92 3.143,93 2.931,94 90.031,95 24.318,96 459.433,97 34.637,98 2.419,99 2.674,100 82.018,101 22.567,102 373.24,103 33.134,104 200,105 64,106 0.216,107 0.447,108 0.709,109 0.854,110 0.893,111 0.897,112 3.718,113 1.02,114 -4.01,115 -3.96,116 -3.75,117 34.5,118 6,119 9,120 1,125 2,128 4,129 11,130 4,131 12,132 2,133 11,135 11,136 5,137 1,138 6,139 7,140 3,141 20,142 2,144 4,145 12,146 3,147 11,148 5,150 8,151 11,152 6,153 18,154 3,155 1,156 5,157 15,158 5,159 12,160 5,161 1,162 6,163 12,164 4,165 15,166 2,167 4,168 15,169 2,170 10,171 2,172 4,173 11,174 3252,175 25.472,176 25.472,177 25.472,178 25.472,179 25.472,180 24.551,181 29.279,182 14.796,183 25.91,184 20.57,185 20.57,186 20.57,187 20.57,188 20.57,189 18.982,190 35.944,191 6.866,192 21.329,193 4.99,194 3.486,195 1.778,196 0.834,197 0.578,198 0.554,199 4.385,200 1087,201 5.745,203 160.311,205 107.451,208 317.881,211 1.868,212 96.582,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 91,221 534,222 5.035,223 4.447,224 8.752,225 4.958,226 4,227 4.14,228 2.515,229 17.673,230 3.82,231 4.644,232 3.974,233 7.726,234 4.536,235 3.571,236 3.811,237 2.443,238 14.372,239 3.44,240 4.154,241 3.726,242 6.843,243 3.96,244 3.004,245 3.281,246 10.904,247 2.864,248 3.814,249 3.706,250 6.688,251 3.633,252 2.68,253 2.94,254 2.443,255 9.881,256 2.537,257 3.702,258 3.597,259 6.015,260 3.415,261 2.459,262 2.866,263 1.066,264 8.099,265 2.337,266 3.566,267 3.373,268 5.486,269 3.288,270 2.302,271 2.692,272 1.023,273 6.54,274 2.248,275 3.424,276 3.228,277 5.263,278 3.091,279 2.125,280 2.554,281 0.38,282 6.114,283 2.034,284 3.253,285 2.841,286 5.135,287 3.054,288 2.057,289 2.272,290 0.286,291 5.579,292 2.015,293 2.891,294 2.45,295 4.923,296 2.801,297 1.814,298 1.883,299 0.286,300 4.968,301 1.788,302 2.789,303 2.266,304 4.84,305 2.679,306 1.69,307 1.782,308 0.286,309 4.712,310 1.66,311 2.783,312 1.882,313 4.53,314 2.515,315 1.572,316 1.757,318 3.926,319 1.454,320 2.341,321 1.828,322 3.926,323 2.233,324 1.291,325 1.324,327 3.501,328 1.226,329 2.276,330 1.524,331 3.773,332 2.226,333 1.229,334 1.258,336 2.33,337 1.198,338 2.098,339 1.382,340 3.409,341 1.968,342 0.966,343 1.032,345 1.716,346 0.958,347 1.722,348 1.353,349 3.274,350 1.538,351 0.556,352 0.591,353 1.503,354 0.541,355 18.167,356 0.454,357 1.522,358 0.038,359 31.75,360 0.794,361 7,362 0.175,363 24.75,364 0.619,365 65.92,366 1.648,367 49.633,368 0.591,369 33.845,370 0.846,371 5.257,372 0.131,373 13.393,374 0.335,375 0.294,376 0.083,377 0.303,378 0.805,379 1.425,380 0.888,381 1.395,382 0.743,383 1.195,384 0.678,385 1.248,386 0.759,387 1.222,388 0.564,389 1.04,390 1.107,391 1.08,392 0.965,393 1.058,394 0.918,395 0.984,396 1.192,397 1.11,398 1.02,399 1.087,400 1.057,401 1.017,402 1.252,403 0.999,404 1.037,405 0.98,406 1.111,407 0.954,408 1.108,409 1.152,410 1.008,411 1.132,412 1.171,413 1.055,414 1.256,415 1.002,416 1.17,417 1.006,418 1.314,419 1.057,420 1.072,421 0.911,422 1.007,423 0.912,424 1.085,425 0.938,426 11.5,427 0.287,428 7.111,429 6.278,430 4.345,431 3.574,432 2.544,433 1.363,434 0.825,435 0.44,436 18885,437 51470,438 1.88,439 52.4,440 21,441 4,443 3,444 7,445 6,446 3,447 1.81,448 1.672,449 3.478,450 0.781,451 117.804,452 1.402,453 2.906,454 4.614,455 5.559,456 5.815,457 5.838,458 3.131,459 5.072,460 5.275,461 3.712,462 2895.06,463 9.385,464 45667.8,465 536.955,466 1.846,467 5.174,468 0.274,469 0.008,470 0.111,471 0.079,472 0.05,473 0.038,474 0.027,475 0.018,476 0.013,477 0.01,478 0.628,479 0.33,480 0.63,481 2.185,482 218.523,483 -0.063,484 -0.038,485 0.021,486 -0.026,487 -0.086,488 0.014,489 0.161,490 -0.051,491 0.184,492 -0.032,493 0.105,494 0.067,495 0.024,496 0.014,497 0.05,498 0.019,499 0.022,500 0.039,501 -0.046,502 -0.042,504 -0.035,505 -0.072,506 -0.009,507 -0.023,508 0.034,509 0.004,510 0.035,511 -0.032,512 0.027,513 0.066,514 -0.111,515 0.019,516 -0.107,517 0.017,518 -0.063,519 -0.005,520 -0.03,521 -0.123,522 -0.048,523 0.019,524 -0.108,525 -0.012,526 0.024,527 0.001,528 0.023,529 0.053,530 0.016,531 3.771,532 6.102,533 0.325,534 49.51,535 1.012,536 1.136,537 2.781,538 7.733,539 0.604,540 3.761,541 4.174,542 4.5,543 4.844,544 5.142,545 5.438,546 5.635,547 5.814,548 5.911,549 5.922,550 7.13,551 0.577,552 568.73,553 3.761,554 5.361,555 6.252,556 7.203,557 8.142,558 9.115,559 10.078,560 11.061,561 12.036,562 13.026,569 84,570 5,572 42,573 86,574 29,579 3,580 6,581 6,582 5,583 13,584 6,585 23,586 4,587 5,588 4,591 6,592 44,593 11,594 3,595 11,597 0.333,598 11,599 1,600 2,604 2,610 4,612 2,613 3,615 1,616 6,617 40,618 3,619 9,620 4,621 5,622 3,623 13.1,624 3,625 4,627 4,628 23.917,629 16.35,630 8.813,631 5.66,632 0.557,633 1.067,634 0.825,635 10.279,636 8.858,637 3.871,638 4.344,639 4.691,640 5.1,641 5.451,642 5.805,643 6.043,644 6.265,645 6.407,646 6.492,647 1,648 79,649 15.606,650 7.522,651 8.148,652 28.127,653 23.924,654 2.648,655 105.917,656 482.615,657 110.898,659 272.629,660 110.898,661 755.244,663 52.951,664 22.811,665 128.05,666 129.345,667 50.371,669 482.615,670 482.615,671 110.898,672 272.629,673 376.675,674 250.519,675 128.05,677 75.762,678 35.136,680 482.615,681 272.629,682 110.898,683 482.615,684 57.947,685 52.951,686 272.629,687 482.615,688 272.629,689 110.898,690 0.593,691 0.348,692 0.188,693 0.109,694 29,695 17,696 0.163,697 14,698 2,699 1.308,700 4.261,701 431.852,702 0.308,703 13,704 210.877,705 32.68,706 12.581,707 6.055,708 272.629,711 128.05,712 866.143,713 47,714 50.789,717 -2.709,718 85.04,719 95.438,720 0.219,721 0.455,722 0.722,723 0.87,724 0.91,725 0.913,726 5.226,727 2.057,728 6.351,729 6.114,730 4.86,731 5.03,732 3.84,733 7.377,734 4.779,735 6.455,736 1.814,737 8.066,738 5.579,739 4.934,740 5.165,741 3.546,742 9.015,743 4.808,744 7.828,745 1.69,746 9.914,747 4.968,748 6.725,749 7.033,750 5.275,751 12.228,752 6.556,753 9.238,754 1.572,755 11.846,756 4.712,757 7.606,758 7.927,759 5.674,760 14.695,761 7.388,762 10.69,763 1.291,764 13.834,765 3.926,766 9.034,767 9.42,768 6.926,769 17.608,770 8.775,771 12.171,772 1.229,773 15.862,774 3.501,775 10.221,776 10.608,777 7.594,778 20.336,779 9.914,780 13.676,781 0.966,782 17.919,783 2.33,784 11.573,785 12.008,786 8.661,787 23.192,788 11.223,789 4,790 0.556,791 19.998,792 1.716,793 12.868,794 13.313,795 9.449,796 26.003,797 12.472,798 3.571,799 17.673,800 22.094,801 1.503,802 14.213,803 14.696,804 10.432,805 28.853,806 13.773,807 3.004,808 14.372,809 24.203,810 4.14,811 15.549,812 16.05,813 11.277,814 31.695,815 15.063,816 2.68,817 10.904,818 26.322,819 3.811,820 16.902,821 17.436,822 12.22,823 34.55,824 16.37,825 2.459,826 9.881,827 28.45,828 3.281,829 18.255,830 18.814,831 13.094,832 37.404,833 17.677,834 2.302,835 8.099,836 30.584,837 2.94,838 19.615,839 20.205,840 14.017,841 40.264,842 18.991,843 2.125,844 6.54,845 32.724,846 2.866,847 20.978,848 21.595,849 14.906,850 43.126,851 20.308,852 19496,853 32461,854 25.255,855 50.75,856 64.777,857 67.733,858 70.376,859 64.127,860 64.098,861 69.886,862 26.341,863 206.555,864 61.592,865 6.035,866 6.4,867 8.705,868 6.04,869 6,870 6.734,871 4.309,872 27.307,873 5.82,874 30.147,875 1.542,876 1.613,877 1.676,878 1.527,879 1.526,880 1.664,881 0.627,882 4.918,883 1.466,884 4.088,885 4.099,886 4.034,887 3.975,888 7.439,889 3.984,890 3.805,891 3.845,892 3.74,893 3.657,894 7.431,895 3.655,896 3.768,897 3.798,898 3.623,899 3.624,900 7.431,901 3.63,902 3.69,903 3.726,904 3.594,905 3.512,906 7.43,907 3.517,908 3.62,909 3.652,910 3.513,911 3.438,912 6.487,913 3.446,914 3.568,915 3.623,916 3.428,917 3.409,918 6.449,919 3.4,920 3.428,921 3.471,922 3.295,923 3.209,924 6.397,925 3.223,926 3.304,927 3.358,928 3.135,929 3.089,930 4.645,931 3.093,932 0.12,933 0.106,934 0.208,935 0.118,936 0.095,937 5.035,938 0.099,939 4.447,940 0.06,941 8.752,942 0.421,943 4.958,944 0.091,945 4,946 4.14,947 2.515,948 17.673,949 3.82,950 1.799,951 1.77,952 2.041,953 1.974,954 1.382,955 1.986,956 1.78,957 1.745,958 1.958,959 1.949,960 1.344,961 1.958,962 1.761,963 1.726,964 1.922,965 1.896,966 1.256,967 1.895,968 1.652,969 1.6,970 1.883,971 1.839,972 1.167,973 1.859,974 1.603,975 1.567,976 1.856,977 1.808,978 1.129,979 1.815,980 1.553,981 1.502,982 1.774,983 1.754,984 1.03,985 1.761,986 1.411,987 1.378,988 1.677,989 1.66,990 0.833,991 1.657,992 1.374,993 1.331,994 1.627,995 1.631,996 0.781,997 1.628,998 4.443,1000 5.832,1001 3.045,1002 7.416,1003 5.733,1004 9.109,1005 8.084,1006 10.872,1007 9.153,1008 34.63,1009 4.733,1010 22.782,1011 -6.833,1012 -6.629,1013 48.452,1014 117.804,1015 244.134,1016 387.613,1017 466.916,1018 488.425,1019 490.425,1020 212.725,1021 8.301,1022 165.89,1023 165.89,1024 17,1025 13.494,1026 2.585,1027 2.585,1028 86.621,1029 162,1030 278,1031 0.265,1032 296.09,1033 556.67,1034 714.219,1035 41615,1036 30.043,1037 0.751,1038 0.609,1039 30.043,1040 24.358,1041 18.65,1042 0.444,1043 0.34,1044 14.06,1045 17.72,1046 13.593,1047 11.258,1048 18.65,1049 14.281,1050 18.059,1051 0.282,1052 0.183,1053 18.059,1054 11.701,1055 14.634,1056 0.164,1057 0.096,1058 14.634,1059 8.554,1060 12.121,1061 0.096,1062 0.051,1063 12.121,1064 6.435,1065 9.679,1066 0.057,1067 0.027,1068 9.679,1069 4.588,1070 0.4,1071 118.998,1072 0.199,1073 34.797,1074 0.779,1075 212,1076 712.333,1077 246.432,1078 643.337,1079 837.66,1080 594,1081 259,1082 586.242,1083 293.549,1084 570.844,1085 860.1,1086 537,1087 7.155} {0 CHEMBL1253591,1 1.406,2 13.458,3 4.872,4 23.732,5 169.309,6 7.009,7 0.118,8 4.638,9 4.736,10 4.123,11 4.104,12 5.721,13 4.088,14 5.253,15 5.408,16 4.574,17 4.524,18 6.377,19 4.497,20 5.616,21 5.784,22 4.8,23 4.748,24 6.794,25 4.727,26 5.789,27 5.963,28 4.919,29 4.867,30 6.943,31 4.849,32 5.891,33 6.061,34 5.017,35 4.951,36 7.1,37 4.937,38 5.955,39 6.128,40 5.095,41 5.029,42 7.21,43 5.008,44 6.048,45 6.229,46 5.062,47 5.068,48 7.365,49 5.022,50 6.044,51 6.26,52 4.989,53 5.052,54 7.294,55 4.987,56 0.15,57 1.226,58 21.511,59 10.209,60 32.39,61 12.624,62 0.889,63 2.018,64 43.096,65 16.894,66 115.433,67 22.038,68 1.698,69 2.646,70 65.14,71 21.864,72 226.647,73 28.54,74 2.006,75 3.048,76 78.512,77 25.039,78 263.545,79 32.71,80 2.715,81 3.314,82 88.084,83 27.134,84 323.555,85 35.287,86 2.599,87 3.602,88 92.717,89 29.697,90 342.358,91 39.079,92 3.51,93 3.823,94 103.964,95 31.61,96 471.509,97 41.947,98 2.735,99 3.825,100 103.396,101 32.049,102 422.672,103 43.856,104 200,105 76,106 0.208,107 0.485,108 0.72,109 0.85,110 0.888,111 0.891,112 3.895,113 0.99,114 -5.36,115 -5.24,116 -4.9,117 37.5,118 6,119 9,120 1,125 2,126 5,127 1,128 5,129 17,130 5,131 15,132 1,133 17,134 1,135 18,136 4,137 1,138 3,139 10,140 3,141 25,142 2,144 4,145 13,146 7,147 20,148 2,150 5,151 16,152 6,153 21,154 4,156 4,157 23,158 11,159 23,160 3,162 3,163 22,164 4,165 24,166 3,167 4,168 25,169 6,170 24,171 2,172 5,173 22,174 5444,175 31.11,176 31.11,177 31.11,178 31.11,179 31.11,180 29.346,181 31.058,182 18.296,183 31.606,184 25.051,185 25.051,186 25.051,187 25.051,188 25.051,189 22.229,190 37.301,191 8.56,192 25.879,193 5.179,194 3.31,195 1.718,196 0.842,197 0.589,198 0.568,199 4.574,200 1334,201 6.124,203 198.478,204 145.986,205 133.997,208 395.153,211 1.75,212 109.49,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 108,221 646,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.988,233 7.73,234 4.541,235 3.577,236 3.823,237 2.443,238 14.401,239 3.443,240 4.202,241 3.752,242 6.856,243 3.997,244 3.045,245 3.665,246 11.088,247 2.892,248 4.101,249 3.709,250 6.719,251 3.755,252 2.761,253 3.284,254 2.443,255 9.943,256 2.734,257 3.814,258 3.674,259 6.125,260 3.632,261 2.679,262 2.94,263 1.739,264 8.717,265 2.537,266 3.703,267 3.569,268 5.964,269 3.416,270 2.459,271 2.867,272 1.066,273 8.153,274 2.337,275 3.568,276 3.366,277 5.506,278 3.291,279 2.307,280 2.698,281 0.91,282 6.648,283 2.25,284 3.424,285 3.22,286 5.281,287 3.118,288 2.153,289 2.573,290 0.38,291 6.208,292 2.056,293 3.365,294 2.847,295 5.15,296 3.059,297 2.061,298 2.553,299 0.286,300 5.614,301 2.024,302 3.173,303 2.458,304 4.937,305 2.813,306 1.828,307 2.254,308 0.286,309 5.008,310 1.796,311 2.891,312 2.27,313 4.843,314 2.754,315 1.764,316 1.884,317 0.286,318 4.794,319 1.737,320 2.796,321 2.188,322 4.545,323 2.676,324 1.687,325 1.784,327 4.22,328 1.657,329 2.786,330 1.912,331 4.272,332 2.515,333 1.567,334 1.775,336 3.786,337 1.455,338 2.579,339 1.828,340 3.927,341 2.264,342 1.321,343 1.552,345 3.501,346 1.236,347 2.5,348 1.539,349 3.774,350 2.229,351 1.229,352 1.5,353 2.557,354 1.221,355 22,356 0.458,357 1.642,358 0.034,359 44.25,360 0.922,361 14.5,362 0.302,363 29.75,364 0.62,365 77.159,366 1.607,367 57.2,368 0.596,369 50.034,370 1.042,371 7.886,372 0.164,373 14.73,374 0.307,375 0.242,376 0.068,377 0.295,378 0.761,379 1.345,380 0.838,381 1.317,382 0.676,383 1.13,384 0.674,385 1.194,386 0.764,387 1.173,388 0.535,389 1.018,390 1.113,391 1.065,392 0.95,393 1.043,394 0.898,395 0.967,396 1.283,397 1.064,398 1.016,399 1.037,400 1.104,401 0.97,402 1.338,403 0.963,404 1.043,405 0.943,406 1.193,407 0.921,408 1.153,409 1.098,410 0.986,411 1.075,412 1.152,413 1.001,414 1.239,415 1.008,416 1.13,417 1.007,418 1.271,419 1.035,420 1.099,421 0.95,422 0.976,423 0.941,424 1.065,425 0.929,426 12.5,427 0.587,428 7.778,429 6.59,430 4.741,431 4.054,432 3.043,433 1.989,434 1.391,435 0.823,436 31560,437 86367,438 1.932,439 50,440 21,441 9,443 2,444 7,445 6,446 3,447 1.856,448 1.74,449 3.544,450 0.106,451 134.941,452 1.406,453 3.275,454 4.867,455 5.743,456 5.996,457 6.017,458 3.081,459 5.335,460 5.542,461 3.79,462 4275.68,463 9.939,464 77144.2,465 632.156,466 1.8,467 5.459,468 0.245,469 0.008,470 0.102,471 0.072,472 0.046,473 0.036,474 0.025,475 0.018,476 0.013,477 0.009,478 0.575,479 0.17,480 0.63,481 1.974,482 275.991,483 -0.044,484 -0.053,485 0.034,486 -0.04,487 -0.067,488 0.009,489 0.186,490 -0.05,491 0.169,492 -0.036,493 0.123,494 0.047,495 0.025,496 -0.006,497 0.053,498 0.001,499 0.021,500 0.03,501 -0.063,502 -0.033,503 0.009,504 -0.023,505 -0.073,506 0.006,507 -0.027,508 0.054,509 0.001,510 0.053,511 -0.064,512 0.037,513 0.048,514 -0.064,515 0.034,516 -0.058,518 -0.022,519 0.035,520 -0.007,521 -0.09,522 -0.024,523 0.016,524 -0.079,525 -0.011,526 0.027,527 0.035,528 0.032,529 0.067,530 0.043,531 3.836,532 6.441,533 0.396,534 64.517,535 1.012,536 1.13,537 4.128,538 17.04,539 0.622,540 3.951,541 4.344,542 4.663,543 5.004,544 5.308,545 5.602,546 5.841,547 6.059,548 6.223,549 6.321,550 7.738,551 0.596,552 672.84,553 3.951,554 5.541,555 6.425,556 7.363,557 8.293,558 9.255,559 10.209,560 11.185,561 12.154,562 13.137,565 5,566 1,567 6,568 1,569 96,570 12,571 1,572 51,573 99,574 36,575 6,576 1,577 5,578 1,579 4,580 7,581 6,582 5,583 13,584 13,585 23,586 4,587 6,588 5,591 7,592 48,593 12,594 2,595 12,597 0.5,598 12,600 2,604 2,605 1,610 4,612 2,613 2,615 2,616 6,617 48,618 2,619 9,620 5,621 5,622 3,623 12.5,624 2,625 5,627 5,628 27.583,629 18.65,630 10.59,631 6.406,632 1.223,633 1.139,634 0.862,635 12.08,636 10.055,637 4.111,638 4.6,639 4.996,640 5.432,641 5.833,642 6.101,643 6.41,644 6.658,645 6.928,646 7.169,647 1,648 92,649 18.657,650 8.899,651 8.078,652 33.716,653 28.436,654 2.578,655 123.75,656 541.471,657 168.657,659 266.091,660 168.657,661 807.561,663 52.951,664 22.811,665 132.748,666 161.681,667 64.556,669 541.471,670 541.471,671 168.657,672 266.091,673 435.531,674 286.664,675 85.367,677 75.762,678 92.895,680 541.471,681 266.091,682 168.657,683 541.471,684 68.324,685 100.332,686 266.091,687 541.471,688 266.091,689 168.657,690 0.587,691 0.343,692 0.187,693 0.108,694 34,695 19,696 0.172,697 17,698 2,699 1.211,700 4.81,701 563.996,702 0.211,703 19,704 264.078,705 37.876,706 15.308,707 7.489,708 266.091,709 8.172,710 0.223,711 85.367,712 976.218,713 60,714 65.674,717 -3.547,718 97.134,719 108.478,720 0.213,721 0.497,722 0.739,723 0.872,724 0.911,725 0.914,726 5.436,727 2.153,728 6.5,729 6.648,730 5.03,731 5.288,732 3.954,733 7.495,734 4.957,735 6.656,736 2.061,737 8.19,738 6.208,739 5.017,740 5.301,741 3.546,742 9.069,743 4.899,744 8.011,745 1.828,746 10.014,747 5.614,748 6.851,749 7.31,750 5.36,751 12.279,752 6.693,753 9.404,754 1.764,755 11.926,756 5.008,757 7.674,758 8.086,759 5.674,760 14.721,761 7.465,762 10.84,763 1.687,764 13.897,765 4.794,766 9.114,767 9.684,768 6.978,769 17.628,770 8.865,771 12.305,772 1.567,773 15.911,774 4.22,775 10.27,776 10.777,777 7.594,778 20.348,779 9.97,780 13.795,781 1.321,782 17.957,783 3.786,784 11.62,785 12.243,786 8.689,787 23.2,788 11.277,789 4.001,790 1.229,791 20.027,792 3.501,793 12.9,794 13.479,795 9.449,796 26.009,797 12.509,798 3.577,799 17.674,800 22.116,801 2.557,802 14.241,803 14.899,804 10.446,805 28.858,806 13.805,807 3.045,808 14.401,809 24.22,810 4.141,811 15.57,812 16.206,813 11.277,814 31.698,815 15.086,816 2.761,817 11.088,818 26.336,819 3.823,820 16.919,821 17.608,822 12.227,823 34.553,824 16.39,825 2.679,826 9.943,827 28.46,828 3.665,829 18.269,830 18.953,831 13.094,832 37.407,833 17.692,834 2.459,835 8.717,836 30.592,837 3.284,838 19.627,839 20.35,840 14.021,841 40.266,842 19.004,843 2.307,844 8.153,845 32.73,846 2.94,847 20.987,848 21.718,849 14.906,850 43.127,851 20.318,852 31683,853 52734,854 31.611,855 59.728,856 78.664,857 81.849,858 83.581,859 77.572,860 77.501,861 88.517,862 29.592,863 243.115,864 74.831,865 6.036,866 6.447,867 8.705,868 6.045,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 33.892,875 1.542,876 1.605,877 1.639,878 1.521,879 1.52,880 1.736,881 0.58,882 4.767,883 1.467,884 4.097,885 4.109,886 4.045,887 3.984,888 7.441,889 3.994,890 3.905,891 3.926,892 3.847,893 3.835,894 7.431,895 3.833,896 3.8,897 3.843,898 3.736,899 3.656,900 7.431,901 3.655,902 3.769,903 3.797,904 3.624,905 3.625,906 7.43,907 3.631,908 3.69,909 3.726,910 3.595,911 3.512,912 7.43,913 3.517,914 3.621,915 3.653,916 3.516,917 3.44,918 6.486,919 3.448,920 3.569,921 3.623,922 3.429,923 3.409,924 6.397,925 3.4,926 3.428,927 3.471,928 3.3,929 3.209,930 4.763,931 3.223,932 0.099,933 0.087,934 0.172,935 0.097,936 0.078,937 5.036,938 0.081,939 4.447,940 0.049,941 8.752,942 0.347,943 4.958,944 0.075,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.898,951 1.876,952 2.041,953 1.994,954 1.382,955 1.998,956 1.799,957 1.769,958 2.015,959 1.97,960 1.345,961 1.985,962 1.78,963 1.745,964 1.958,965 1.949,966 1.257,967 1.957,968 1.761,969 1.726,970 1.922,971 1.895,972 1.167,973 1.895,974 1.652,975 1.6,976 1.882,977 1.838,978 1.13,979 1.858,980 1.604,981 1.569,982 1.856,983 1.805,984 1.08,985 1.814,986 1.553,987 1.502,988 1.772,989 1.753,990 1.039,991 1.759,992 1.414,993 1.383,994 1.676,995 1.662,996 0.834,997 1.657,998 4.635,1000 6.009,1001 3.045,1002 7.579,1003 5.733,1004 9.256,1005 8.089,1006 11.001,1007 9.181,1008 23.962,1009 4.411,1010 29.523,1011 -6.994,1012 -6.855,1013 57.221,1014 134.941,1015 314.407,1016 467.205,1017 551.362,1018 575.627,1019 577.627,1020 232.654,1021 8.831,1022 171.96,1023 171.96,1024 23,1025 13.609,1026 3.7,1027 3.322,1028 96.648,1029 210,1030 342,1031 0.22,1032 348.13,1033 652.74,1034 841.196,1035 79979,1036 35.441,1037 0.738,1038 0.596,1039 35.441,1040 28.614,1041 22.616,1042 0.443,1043 0.33,1044 16.58,1045 21.569,1046 16.067,1047 13.315,1048 22.616,1049 16.828,1050 21.475,1051 0.283,1052 0.177,1053 21.475,1054 13.448,1055 17.453,1056 0.166,1057 0.093,1058 17.453,1059 9.768,1060 14.669,1061 0.099,1062 0.05,1063 14.669,1064 7.331,1065 11.816,1066 0.059,1067 0.026,1068 11.816,1069 5.235,1070 0.332,1071 143.612,1072 0.178,1073 40.118,1074 0.653,1075 254,1076 851.655,1077 292.86,1078 775.31,1079 1018.89,1080 718,1081 308,1082 720.97,1083 346.868,1084 705.682,1085 1058.47,1086 664,1087 9.097} {0 CHEMBL1253592,1 1.397,2 13.51,3 5.358,4 28.706,5 174.35,6 6.938,7 0.115,8 4.666,9 4.766,10 4.142,11 4.133,12 5.741,13 4.114,14 5.282,15 5.441,16 4.596,17 4.554,18 6.394,19 4.524,20 5.637,21 5.803,22 4.82,23 4.783,24 6.811,25 4.757,26 5.823,27 6.001,28 4.937,29 4.902,30 6.96,31 4.877,32 5.914,33 6.086,34 5.037,35 4.976,36 7.12,37 4.959,38 5.982,39 6.156,40 5.105,41 5.043,42 7.236,43 5.021,44 6.055,45 6.235,46 5.075,47 5.084,48 7.369,49 5.038,50 6.065,51 6.28,52 5.019,53 5.084,54 7.307,55 5.019,56 0.136,57 1.265,58 22.409,59 10.55,60 31.36,61 13.146,62 0.878,63 2.08,64 44.711,65 17.446,66 114.648,67 22.904,68 1.648,69 2.727,70 66.551,71 22.562,72 222.453,73 29.539,74 1.973,75 3.159,76 81.412,77 26.036,78 260.341,79 34.34,80 2.63,81 3.402,82 90.212,83 27.896,84 315.371,85 36.561,86 2.679,87 3.66,88 96.009,89 30.121,90 353.641,91 39.765,92 3.441,93 3.867,94 104.748,95 31.968,96 465.127,97 42.515,98 2.653,99 3.927,100 105.206,101 32.917,102 416.659,103 45.122,104 227,105 78,106 0.206,107 0.479,108 0.727,109 0.865,110 0.896,111 0.899,112 3.915,113 0.995,114 -5.54,115 -5.41,116 -5.05,117 37.4,118 7,119 9,120 1,125 2,126 4,127 2,128 5,129 18,130 5,131 15,132 1,133 19,134 1,135 18,136 4,137 1,138 3,139 12,140 3,141 25,142 2,144 4,145 14,146 7,147 22,148 2,150 5,151 16,152 6,153 21,154 4,156 4,157 23,158 11,159 23,160 3,162 3,163 23,164 4,165 25,166 3,167 4,168 28,169 6,170 24,171 2,172 5,173 22,174 5758,175 31.558,176 31.558,177 31.558,178 31.558,179 31.558,180 29.769,181 33.483,182 18.419,183 32.054,184 25.534,185 25.534,186 25.534,187 25.534,188 25.534,189 22.64,190 38.771,191 8.616,192 26.362,193 5.232,194 3.372,195 1.693,196 0.755,197 0.538,198 0.518,199 4.593,200 1365,201 6.164,203 203.614,204 149.853,205 137.614,208 405.583,211 1.765,212 110.418,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,219 0.48,220 110,221 662,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.988,233 7.73,234 4.541,235 3.577,236 3.832,237 2.443,238 14.401,239 3.443,240 4.229,241 3.753,242 6.856,243 4,244 3.047,245 3.772,246 11.088,247 2.897,248 4.137,249 3.709,250 6.719,251 3.806,252 2.811,253 3.286,254 2.443,255 9.943,256 2.788,257 3.815,258 3.675,259 6.135,260 3.633,261 2.679,262 2.945,263 1.739,264 8.819,265 2.538,266 3.705,267 3.57,268 5.989,269 3.419,270 2.463,271 2.921,272 1.066,273 8.212,274 2.339,275 3.612,276 3.366,277 5.508,278 3.301,279 2.321,280 2.862,281 0.91,282 6.672,283 2.257,284 3.557,285 3.221,286 5.283,287 3.225,288 2.235,289 2.691,290 0.38,291 6.235,292 2.201,293 3.424,294 2.849,295 5.153,296 3.077,297 2.098,298 2.554,299 0.286,300 5.859,301 2.032,302 3.265,303 2.601,304 4.996,305 3.05,306 2.053,307 2.31,308 0.286,309 5.594,310 2.012,311 2.893,312 2.454,313 4.927,314 2.803,315 1.816,316 1.929,317 0.286,318 4.993,319 1.789,320 2.854,321 2.268,322 4.842,323 2.681,324 1.691,325 1.881,327 4.77,328 1.661,329 2.787,330 1.921,331 4.541,332 2.526,333 1.588,334 1.782,336 4.076,337 1.463,338 2.764,339 1.829,340 4.088,341 2.381,342 1.411,343 1.759,345 3.504,346 1.358,347 2.56,348 1.796,349 3.923,350 2.23,351 1.254,352 1.544,353 3.283,354 1.226,355 22.5,356 0.459,357 1.748,358 0.036,359 44.75,360 0.913,361 14.5,362 0.296,363 30.25,364 0.617,365 80.667,366 1.646,367 58.5,368 0.591,369 50.85,370 1.038,371 7.927,372 0.162,373 15.083,374 0.308,375 0.259,376 0.067,377 0.311,378 0.759,379 1.349,380 0.849,381 1.322,382 0.679,383 1.139,384 0.67,385 1.17,386 0.752,387 1.147,388 0.529,389 0.996,390 1.117,391 1.091,392 0.969,393 1.069,394 0.906,395 0.995,396 1.268,397 1.059,398 1.008,399 1.033,400 1.096,401 0.967,402 1.33,403 0.995,404 1.037,405 0.972,406 1.185,407 0.938,408 1.234,409 1.067,410 1.01,411 1.044,412 1.228,413 0.982,414 1.261,415 1.013,416 1.135,417 1.01,418 1.295,419 1.037,420 1.099,421 0.956,422 0.969,423 0.946,424 1.066,425 0.928,426 13.5,427 0.629,428 8,429 6.778,430 5.012,431 4.054,432 3.043,433 2.051,434 1.423,435 0.943,436 33325,437 89296,438 1.922,439 50.5,440 24,441 8,443 2,444 7,445 6,446 3,447 1.86,448 1.724,449 3.558,450 0.096,451 138.344,452 1.397,453 3.257,454 4.936,455 5.874,456 6.091,457 6.111,458 3.088,459 5.191,460 5.573,461 3.81,462 4480.71,463 9.999,464 82190,465 656.306,466 1.81,467 5.483,468 0.26,469 0.008,470 0.103,471 0.072,472 0.048,473 0.036,474 0.025,475 0.018,476 0.013,477 0.01,478 0.592,479 0.17,480 0.5,481 1.959,482 283.557,483 -0.041,484 -0.051,485 0.034,486 -0.039,487 -0.069,488 0.009,489 0.191,490 -0.025,491 0.187,492 -0.011,493 0.128,494 0.073,495 0.027,496 -0.019,497 0.037,498 -0.014,499 0.018,500 0.01,501 -0.052,502 -0.027,503 0.018,504 -0.018,505 -0.07,506 0.013,507 -0.013,508 0.027,509 0.01,510 0.028,511 -0.052,512 0.025,513 0.03,514 -0.041,515 0.026,516 -0.036,517 -0.015,518 -0.011,519 0.039,520 -0.005,521 -0.089,522 -0.022,523 0.019,524 -0.078,525 -0.005,526 0.028,527 0.043,528 0.033,529 0.074,530 0.047,531 3.838,532 6.593,533 0.388,534 66.623,535 1.01,536 1.13,537 4.305,538 18.533,539 0.621,540 3.97,541 4.369,542 4.682,543 5.024,544 5.328,545 5.617,546 5.852,547 6.071,548 6.236,549 6.347,550 7.858,551 0.593,552 686.87,553 3.97,554 5.565,555 6.447,556 7.387,557 8.316,558 9.277,559 10.23,560 11.204,561 12.171,562 13.154,565 4,566 2,567 6,568 1,569 99,570 12,571 1,572 52,573 102,574 37,575 6,576 2,577 4,578 1,579 4,580 7,581 7,582 5,583 13,584 13,585 24,586 4,587 6,588 5,591 7,592 50,593 12,594 2,595 12,597 0.5,598 12,600 2,604 2,605 1,610 4,612 2,613 2,615 2,616 7,617 49,618 2,619 9,620 5,621 5,622 3,623 12.1,624 2,625 5,627 5,628 28.417,629 19.567,630 10.757,631 6.6,632 1.273,633 1.143,634 0.863,635 12.316,636 10.166,637 4.127,638 4.63,639 5.026,640 5.471,641 5.881,642 6.15,643 6.442,644 6.678,645 6.953,646 7.217,647 1,648 94,649 19.042,650 9.058,651 8.06,652 34.49,653 29.079,654 2.56,655 125.417,656 565.013,657 171.191,659 266.091,660 171.191,661 831.104,663 61.776,664 22.811,665 123.272,666 161.681,667 67.742,669 565.013,670 565.013,671 171.191,672 266.091,673 459.073,674 286.664,675 85.367,677 84.587,678 86.604,680 565.013,681 266.091,682 171.191,683 565.013,684 71.51,685 99.681,686 266.091,687 565.013,688 266.091,689 171.191,690 0.59,691 0.343,692 0.186,693 0.108,694 35,695 20,696 0.167,697 17,698 2,699 1.211,700 4.854,701 580.19,702 0.211,703 19,704 273.121,705 38.86,706 15.529,707 7.718,708 266.091,709 6.735,710 1.048,711 85.367,712 1002.29,713 61,714 65.958,717 -3.535,718 100.018,719 111.893,720 0.211,721 0.491,722 0.745,723 0.886,724 0.919,725 0.922,726 5.457,727 2.235,728 6.526,729 6.672,730 5.056,731 5.318,732 3.954,733 7.519,734 4.985,735 6.684,736 2.098,737 8.215,738 6.235,739 5.056,740 5.366,741 3.546,742 9.081,743 4.943,744 8.042,745 2.053,746 10.037,747 5.859,748 6.876,749 7.357,750 5.36,751 12.289,752 6.722,753 9.437,754 1.816,755 11.944,756 5.594,757 7.697,758 8.151,759 5.674,760 14.724,761 7.493,762 10.872,763 1.691,764 13.91,765 4.993,766 9.131,767 9.741,768 6.978,769 17.63,770 8.886,771 12.335,772 1.588,773 15.921,774 4.77,775 10.283,776 10.844,777 7.594,778 20.349,779 9.988,780 13.823,781 1.411,782 17.964,783 4.076,784 11.629,785 12.305,786 8.689,787 23.201,788 11.291,789 4.001,790 1.254,791 20.032,792 3.504,793 12.908,794 13.547,795 9.449,796 26.009,797 12.52,798 3.577,799 17.674,800 22.119,801 3.283,802 14.247,803 14.964,804 10.446,805 28.858,806 13.814,807 3.047,808 14.401,809 24.222,810 4.141,811 15.574,812 16.274,813 11.277,814 31.699,815 15.093,816 2.811,817 11.088,818 26.337,819 3.832,820 16.922,821 17.675,822 12.227,823 34.553,824 16.395,825 2.679,826 9.943,827 28.461,828 3.772,829 18.271,830 19.022,831 13.094,832 37.407,833 17.696,834 2.463,835 8.819,836 30.593,837 3.286,838 19.628,839 20.417,840 14.021,841 40.266,842 19.007,843 2.321,844 8.212,845 32.731,846 2.945,847 20.989,848 21.785,849 14.906,850 43.127,851 20.32,852 33492,853 55161,854 32.016,855 61.489,856 80.205,857 83.867,858 85.904,859 79.209,860 79.16,861 90.353,862 29.592,863 249.474,864 76.49,865 6.036,866 6.447,867 8.705,868 6.046,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 35.805,875 1.542,876 1.613,877 1.652,878 1.523,879 1.522,880 1.738,881 0.569,882 4.798,883 1.471,884 4.099,885 4.11,886 4.046,887 3.986,888 7.441,889 3.996,890 3.928,891 3.949,892 3.871,893 3.864,894 7.431,895 3.861,896 3.802,897 3.843,898 3.739,899 3.656,900 7.431,901 3.655,902 3.769,903 3.798,904 3.624,905 3.626,906 7.43,907 3.631,908 3.69,909 3.726,910 3.596,911 3.512,912 7.43,913 3.517,914 3.622,915 3.653,916 3.518,917 3.44,918 6.486,919 3.448,920 3.57,921 3.624,922 3.43,923 3.409,924 6.397,925 3.401,926 3.429,927 3.471,928 3.304,929 3.209,930 4.757,931 3.224,932 0.097,933 0.086,934 0.168,935 0.095,936 0.077,937 5.036,938 0.08,939 4.447,940 0.048,941 8.752,942 0.34,943 4.958,944 0.073,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.923,951 1.902,952 2.041,953 2.011,954 1.382,955 2.019,956 1.799,957 1.77,958 2.039,959 1.972,960 1.345,961 1.986,962 1.78,963 1.745,964 1.958,965 1.949,966 1.257,967 1.957,968 1.761,969 1.726,970 1.922,971 1.895,972 1.167,973 1.895,974 1.652,975 1.601,976 1.882,977 1.839,978 1.141,979 1.859,980 1.605,981 1.57,982 1.856,983 1.807,984 1.129,985 1.814,986 1.554,987 1.503,988 1.773,989 1.754,990 1.048,991 1.761,992 1.416,993 1.386,994 1.676,995 1.664,996 0.834,997 1.658,998 4.654,1000 6.033,1001 3.045,1002 7.604,1003 5.733,1004 9.281,1005 8.089,1006 11.025,1007 11.014,1008 24.019,1009 4.406,1010 29.644,1011 -7.01,1012 -6.864,1013 58.748,1014 138.344,1015 322.466,1016 488.7,1017 581.512,1018 603.022,1019 605.022,1020 241.109,1021 8.894,1022 171.96,1023 171.96,1024 23,1025 13.626,1026 3.7,1027 3.322,1028 99.92,1029 218,1030 350,1031 0.219,1032 357.722,1033 670.04,1034 864.601,1035 86666,1036 36.311,1037 0.741,1038 0.603,1039 36.311,1040 29.537,1041 23.01,1042 0.443,1043 0.332,1044 16.991,1045 21.963,1046 16.404,1047 13.622,1048 23.01,1049 17.239,1050 22.109,1051 0.283,1052 0.179,1053 22.109,1054 13.952,1055 17.78,1056 0.166,1057 0.094,1058 17.78,1059 10.012,1060 14.964,1061 0.099,1062 0.05,1063 14.964,1064 7.529,1065 12.092,1066 0.059,1067 0.026,1068 12.092,1069 5.349,1070 0.331,1071 145.975,1072 0.177,1073 40.778,1074 0.648,1075 260,1076 859.655,1077 298.86,1078 784.231,1079 1031.46,1080 726,1081 315,1082 730.97,1083 353.868,1084 717.536,1085 1074.88,1086 674,1087 8.046} {0 CHEMBL1253593,1 1.382,2 16.055,3 6.425,4 41.278,5 198.994,6 7,7 0.203,8 4.762,9 4.862,10 4.252,11 4.261,12 5.837,13 4.237,14 5.367,15 5.522,16 4.691,17 4.682,18 6.47,19 4.644,20 5.727,21 5.896,22 4.895,23 4.902,24 6.873,25 4.865,26 5.888,27 6.067,28 5.007,29 5.012,30 7.008,31 4.974,32 5.998,33 6.178,34 5.096,35 5.075,36 7.179,37 5.044,38 6.041,39 6.22,40 5.144,41 5.116,42 7.268,43 5.082,44 6.106,45 6.294,46 5.113,47 5.135,48 7.395,49 5.083,50 6.111,51 6.324,52 5.052,53 5.128,54 7.346,55 5.061,56 0.108,57 1.393,58 24.19,59 11.673,60 30.573,61 14.434,62 0.823,63 2.32,64 47.797,65 19.538,66 113.339,67 25.285,68 1.659,69 3.063,70 72.136,71 25.481,72 228.608,73 32.8,74 1.78,75 3.527,76 85.453,77 29.301,78 247.19,79 37.974,80 2.596,81 3.81,82 97.492,83 31.448,84 320.618,85 40.571,86 2.537,87 4.002,88 100.967,89 33.124,90 343.275,91 43.025,92 3.334,93 4.168,94 109.81,95 34.57,96 464.73,97 45.254,98 2.65,99 4.204,100 110.297,101 35.168,102 424.373,103 46.945,104 200,105 87,106 0.198,107 0.483,108 0.709,109 0.844,110 0.884,111 0.887,112 4.028,113 0.984,114 -6.07,115 -5.92,116 -5.51,117 39.4,118 6,119 10,120 1,125 2,126 9,127 3,128 5,129 25,130 5,131 15,132 1,133 29,134 1,135 16,136 4,137 1,138 3,139 23,140 3,141 25,142 2,144 4,145 24,146 7,147 22,148 2,150 5,151 24,152 6,153 22,154 4,156 4,157 26,158 11,159 25,160 3,162 3,163 26,164 4,165 26,166 3,167 4,168 27,169 6,170 29,171 2,172 4,173 25,174 8407,175 35.989,176 35.989,177 35.989,178 35.989,179 35.989,180 33.501,181 34.324,182 21.211,183 36.484,184 29.027,185 29.027,186 29.027,187 29.027,188 29.027,189 25.153,190 41.848,191 9.974,192 29.859,193 5.386,194 3.402,195 1.83,196 0.888,197 0.61,198 0.592,199 4.716,200 1854,201 6.285,203 241.183,204 372.784,205 163.728,208 481.11,211 2.136,212 112.434,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 122,221 883,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.65,232 3.99,233 7.73,234 4.54,235 3.576,236 3.891,237 2.502,238 14.401,239 3.443,240 4.248,241 3.773,242 6.855,243 3.988,244 3.037,245 3.818,246 11.082,247 2.886,248 4.171,249 3.711,250 6.717,251 3.873,252 2.873,253 3.341,254 2.443,255 9.938,256 2.868,257 3.88,258 3.692,259 6.143,260 3.635,261 2.681,262 3.284,263 2.443,264 9.057,265 2.547,266 3.814,267 3.579,268 6.08,269 3.552,270 2.563,271 2.941,272 1.066,273 8.383,274 2.526,275 3.704,276 3.368,277 5.539,278 3.416,279 2.457,280 2.874,281 1.061,282 7.35,283 2.338,284 3.584,285 3.223,286 5.45,287 3.296,288 2.314,289 2.807,290 0.38,291 6.682,292 2.253,293 3.526,294 2.886,295 5.283,296 3.173,297 2.198,298 2.687,299 0.341,300 6.243,301 2.119,302 3.424,303 2.842,304 5.155,305 3.062,306 2.067,307 2.554,308 0.286,309 5.658,310 2.027,311 3.265,312 2.531,313 4.949,314 2.973,315 1.982,316 2.5,317 0.286,318 5.345,319 1.946,320 3.159,321 2.451,322 4.848,323 2.803,324 1.815,325 2.22,326 0.286,327 4.956,328 1.791,329 2.891,330 2.268,331 4.761,332 2.746,333 1.752,334 1.883,336 4.715,337 1.735,338 2.789,339 1.915,340 4.53,341 2.676,342 1.687,343 1.782,345 4.406,346 1.657,347 2.783,348 1.839,349 4.413,350 2.512,351 1.563,352 1.757,353 3.933,354 1.452,355 25.5,356 0.464,357 1.778,358 0.032,359 54.25,360 0.986,361 20.5,362 0.373,363 33.75,364 0.614,365 87.635,366 1.593,367 63.9,368 0.586,369 60.972,370 1.109,371 9.85,372 0.179,373 16.215,374 0.295,375 0.209,376 0.059,377 0.294,378 0.75,379 1.268,380 0.84,381 1.244,382 0.673,383 1.09,384 0.672,385 1.158,386 0.787,387 1.14,388 0.542,389 1.012,390 1.156,391 1.027,392 0.994,393 1.012,394 0.952,395 0.973,396 1.223,397 1.078,398 1.009,399 1.056,400 1.054,401 0.995,402 1.351,403 0.965,404 1.041,405 0.946,406 1.21,407 0.926,408 1.243,409 1.077,410 1.023,411 1.056,412 1.234,413 1,414 1.29,415 0.986,416 1.11,417 0.981,418 1.344,419 1.001,420 1.244,421 0.95,422 1.033,423 0.939,424 1.19,425 0.938,426 14,427 0.723,428 8.222,429 6.965,430 5.003,431 4.158,432 3.288,433 1.963,434 1.546,435 0.812,436 51678,437 133272,438 1.969,439 49.5,440 21,441 13,443 2,444 9,445 6,446 3,447 1.883,448 1.789,449 3.825,450 0.045,451 150.619,452 1.382,453 3.366,454 4.938,455 5.88,456 6.158,457 6.176,458 3.31,459 5.418,460 5.738,461 4.096,462 6082.07,463 10.309,464 124695,465 737.732,466 1.754,467 5.668,468 0.237,469 0.008,470 0.095,471 0.068,472 0.044,473 0.034,474 0.026,475 0.016,476 0.014,477 0.008,478 0.55,479 0.17,480 0.38,481 1.823,482 333.116,483 -0.036,484 -0.029,485 0.037,486 -0.019,487 -0.066,488 0.019,489 0.19,490 -0.037,491 0.147,492 -0.026,493 0.117,494 0.039,495 0.019,496 0.021,497 0.013,498 0.02,500 0.016,501 -0.024,502 -0.05,503 0.007,504 -0.043,505 -0.05,506 -0.016,507 -0.001,508 0.037,509 0.008,510 0.036,511 -0.049,512 0.026,513 0.052,514 -0.068,515 0.014,516 -0.065,517 -0.002,518 -0.039,519 0.066,520 -0.002,521 -0.057,522 -0.015,523 0.036,524 -0.056,525 -0.027,526 0.02,527 0.003,528 0.021,529 0.059,530 0.019,531 3.848,532 6.763,533 0.455,534 88.849,535 1.007,536 1.126,537 4.844,538 23.464,539 0.633,540 4.094,541 4.477,542 4.787,543 5.124,544 5.421,545 5.687,546 5.922,547 6.12,548 6.269,549 6.372,550 9.29,551 0.604,552 762.97,553 4.094,554 5.68,555 6.558,556 7.488,557 8.408,558 9.36,559 10.304,560 11.27,561 12.229,562 13.204,565 9,566 3,567 12,569 109,570 18,571 2,572 59,573 113,574 43,575 12,576 3,577 9,579 5,580 8,581 6,582 5,583 14,584 19,585 24,586 4,587 6,588 5,591 7,592 54,593 12,594 2,595 12,597 0.6,598 12,600 2,604 2,605 2,610 5,612 2,613 2,615 3,616 6,617 55,618 2,619 10,620 5,621 5,622 3,623 11,624 2,625 5,627 5,628 30.75,629 20.983,630 12.09,631 7.211,632 2.363,633 1.252,634 0.883,635 13.584,636 11.752,637 4.277,638 4.787,639 5.209,640 5.695,641 6.151,642 6.413,643 6.777,644 7.068,645 7.292,646 7.53,647 0.909,648 103,649 21.282,650 10.038,651 7.983,652 38.91,653 32.892,654 2.483,655 136.583,656 612.097,657 215.467,659 266.091,660 215.467,661 878.188,663 52.951,664 25.345,665 170.653,666 161.681,667 70.927,669 612.097,670 612.097,671 215.467,672 266.091,673 506.157,674 286.664,675 85.367,677 78.297,678 137.171,680 612.097,681 266.091,682 215.467,683 612.097,684 77.23,685 138.237,686 266.091,687 612.097,688 266.091,689 215.467,690 0.586,691 0.34,692 0.187,693 0.108,694 39,695 21,696 0.168,697 19,698 2,699 1.16,700 5.43,701 668.058,702 0.16,703 25,704 309.975,705 42.429,706 17.609,707 8.821,708 266.091,709 17.22,710 2.649,711 85.367,712 1093.66,713 71,714 66.538,717 -3.455,718 109.785,719 122.723,720 0.204,721 0.497,722 0.73,723 0.869,724 0.91,725 0.913,726 5.587,727 2.314,728 6.619,729 7.35,730 5.165,731 5.476,732 4.052,733 7.588,734 5.101,735 6.804,736 2.198,737 8.289,738 6.682,739 5.094,740 5.427,741 3.764,742 9.108,743 4.985,744 8.15,745 2.067,746 10.093,747 6.243,748 6.954,749 7.522,750 5.51,751 12.312,752 6.812,753 9.533,754 1.982,755 11.986,756 5.658,757 7.728,758 8.226,759 5.908,760 14.734,761 7.532,762 10.956,763 1.815,764 13.941,765 5.345,766 9.176,767 9.895,768 7.171,769 17.637,770 8.944,771 12.409,772 1.752,773 15.943,774 4.956,775 10.304,776 10.928,777 7.838,778 20.352,779 10.017,780 13.887,781 1.687,782 17.98,783 4.715,784 11.653,785 12.443,786 8.912,787 23.202,788 11.324,789 4.001,790 1.563,791 20.044,792 4.406,793 12.92,794 13.638,795 9.701,796 26.01,797 12.54,798 3.576,799 17.674,800 22.128,801 3.933,802 14.258,803 15.087,804 10.689,805 28.858,806 13.832,807 3.037,808 14.401,809 24.228,810 4.141,811 15.581,812 16.368,813 11.537,814 31.699,815 15.105,816 2.873,817 11.082,818 26.341,819 3.891,820 16.928,821 17.788,822 12.484,823 34.553,824 16.405,825 2.681,826 9.938,827 28.464,828 3.818,829 18.275,830 19.116,831 13.361,832 37.407,833 17.704,834 2.563,835 9.057,836 30.595,837 3.341,838 19.631,839 20.522,840 14.288,841 40.266,842 19.013,843 2.457,844 8.383,845 32.732,846 3.284,847 20.99,848 21.879,849 15.179,850 43.127,851 20.324,852 50426,853 81343,854 37.274,855 69.012,856 90.565,857 93.658,858 95.465,859 89.248,860 89.21,861 104.544,862 32.103,863 275.715,864 86.544,865 6.036,866 6.447,867 8.705,868 6.045,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 37.33,875 1.535,876 1.587,877 1.618,878 1.513,879 1.512,880 1.772,881 0.544,882 4.673,883 1.467,884 4.105,885 4.118,886 4.05,887 4.003,888 7.441,889 4.008,890 3.995,891 4.017,892 3.939,893 3.939,894 7.431,895 3.938,896 3.813,897 3.844,898 3.754,899 3.713,900 7.431,901 3.707,902 3.781,903 3.82,904 3.694,905 3.656,906 7.43,907 3.655,908 3.759,909 3.788,910 3.623,911 3.625,912 7.43,913 3.63,914 3.69,915 3.726,916 3.595,917 3.512,918 6.486,919 3.516,920 3.624,921 3.654,922 3.521,923 3.441,924 6.397,925 3.45,926 3.571,927 3.625,928 3.433,929 3.409,930 4.841,931 3.401,932 0.085,933 0.075,934 0.148,935 0.084,936 0.068,937 5.036,938 0.07,939 4.447,940 0.043,941 8.752,942 0.3,943 4.958,944 0.065,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.998,951 1.976,952 2.099,953 2.061,954 1.382,955 2.075,956 1.8,957 1.772,958 2.041,959 1.975,960 1.345,961 1.987,962 1.788,963 1.759,964 1.958,965 1.949,966 1.257,967 1.958,968 1.78,969 1.743,970 1.926,971 1.897,972 1.227,973 1.901,974 1.76,975 1.726,976 1.922,977 1.887,978 1.167,979 1.893,980 1.652,981 1.603,982 1.882,983 1.837,984 1.13,985 1.858,986 1.607,987 1.573,988 1.856,989 1.806,990 1.058,991 1.814,992 1.556,993 1.503,994 1.774,995 1.755,996 1.017,997 1.763,998 4.779,1000 6.146,1001 3.045,1002 7.708,1003 5.733,1004 9.372,1005 8.089,1006 11.104,1007 9.233,1008 24.192,1009 4.235,1010 29.897,1011 -7.033,1012 -6.893,1013 65.801,1014 150.619,1015 366.864,1016 538.251,1017 640.938,1018 671.203,1019 673.203,1020 241.803,1021 9.389,1022 171.96,1023 171.96,1024 29,1025 13.681,1026 4.248,1027 3.7,1028 104.406,1029 287,1030 416,1031 0.169,1032 399.1,1033 742.66,1034 965.565,1035 176536,1036 40.131,1037 0.73,1038 0.593,1039 40.131,1040 32.631,1041 26.066,1042 0.442,1043 0.328,1044 19.109,1045 25.011,1046 18.52,1047 15.342,1048 26.066,1049 19.356,1050 24.619,1051 0.283,1052 0.177,1053 24.619,1054 15.407,1055 19.973,1056 0.168,1057 0.094,1058 19.973,1059 11.193,1060 16.975,1061 0.102,1062 0.05,1063 16.975,1064 8.369,1065 13.769,1066 0.061,1067 0.027,1068 13.769,1069 5.984,1070 0.261,1071 164.309,1072 0.164,1073 45.353,1074 0.48,1075 292,1076 923.655,1077 330.86,1078 850.755,1079 1127.33,1080 790,1081 352,1082 802.97,1083 390.203,1084 791.545,1085 1181.31,1086 746,1087 7.745} {0 CHEMBL1253594,1 1.389,2 13.796,3 6.39,4 40.832,5 194.445,6 7.065,7 0.207,8 4.738,9 4.835,10 4.235,11 4.236,12 5.822,13 4.215,14 5.341,15 5.492,16 4.679,17 4.657,18 6.457,19 4.624,20 5.7,21 5.868,22 4.901,23 4.88,24 6.858,25 4.851,26 5.869,27 6.04,28 5.027,29 4.998,30 7.015,31 4.973,32 5.983,33 6.152,34 5.128,35 5.082,36 7.192,37 5.062,38 6.051,39 6.224,40 5.189,41 5.143,42 7.3,43 5.116,44 6.124,45 6.305,46 5.154,47 5.169,48 7.426,49 5.123,50 6.12,51 6.33,52 5.104,53 5.175,54 7.35,55 5.111,56 0.12,57 1.354,58 23.285,59 11.326,60 31.444,61 13.903,62 0.839,63 2.255,64 46.197,65 18.96,66 113.661,67 24.378,68 1.621,69 2.987,70 69.78,71 24.822,72 223.242,73 31.786,74 1.857,75 3.451,76 83.597,77 28.51,78 253.748,79 36.377,80 2.616,81 3.781,82 95.233,83 31.081,84 322.087,85 39.429,86 2.589,87 4.071,88 101.274,89 33.626,90 352.981,91 43.199,92 3.475,93 4.268,94 111.305,95 35.309,96 479.4,97 45.617,98 2.637,99 4.322,100 110.334,101 36.243,102 421.896,103 48.156,104 200,105 86,106 0.2,107 0.486,108 0.706,109 0.835,110 0.886,111 0.897,112 4.01,113 0.978,114 -6.18,115 -6.02,116 -5.59,117 39.6,118 6,119 9,120 1,125 2,126 9,127 3,128 5,129 24,130 5,131 15,132 1,133 27,134 1,135 18,136 4,137 1,138 3,139 21,140 3,141 27,142 2,144 4,145 23,146 7,147 24,148 2,150 5,151 24,152 6,153 25,154 4,156 4,157 28,158 11,159 26,160 3,162 3,163 28,164 4,165 26,166 3,167 4,168 33,169 6,170 29,171 2,172 5,173 32,174 7448,175 35.386,176 35.386,177 35.386,178 35.386,179 35.386,180 32.934,181 31.058,182 20.855,183 35.882,184 28.522,185 28.522,186 28.522,187 28.522,188 28.522,189 24.694,190 37.301,191 9.765,192 29.35,193 5.339,194 3.362,195 1.837,196 0.94,197 0.59,198 0.514,199 4.698,200 1561,201 6.205,203 224.011,204 316.151,205 152.327,208 447.479,211 1.856,212 114.286,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 120,221 745,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.143,228 2.515,229 17.674,230 3.821,231 4.652,232 3.988,233 7.73,234 4.541,235 3.577,236 4.102,237 2.443,238 14.401,239 3.443,240 4.447,241 3.759,242 6.857,243 4.103,244 3.115,245 3.816,246 11.106,247 3.086,248 4.166,249 3.71,250 6.726,251 3.968,252 3.006,253 3.321,254 2.443,255 10.664,256 2.874,257 3.832,258 3.684,259 6.648,260 3.634,261 2.68,262 3.271,263 1.739,264 9.933,265 2.539,266 3.81,267 3.576,268 6.079,269 3.457,270 2.487,271 2.94,272 1.066,273 8.38,274 2.421,275 3.701,276 3.368,277 5.669,278 3.403,279 2.427,280 2.868,281 0.91,282 7.395,283 2.335,284 3.568,285 3.224,286 5.499,287 3.286,288 2.298,289 2.703,290 0.38,291 6.622,292 2.248,293 3.424,294 2.895,295 5.28,296 3.111,297 2.142,298 2.628,299 0.286,300 6.201,301 2.053,302 3.39,303 2.809,304 5.15,305 3.058,306 2.061,307 2.554,308 0.286,309 5.614,310 2.024,311 3.199,312 2.455,313 4.938,314 2.837,315 1.848,316 2.261,317 0.286,318 5.018,319 1.818,320 2.972,321 2.268,322 4.843,323 2.789,324 1.799,325 2.184,327 4.82,328 1.778,329 2.891,330 2.096,331 4.587,332 2.678,333 1.689,334 1.884,336 4.495,337 1.659,338 2.796,339 1.913,340 4.513,341 2.519,342 1.572,343 1.783,345 3.96,346 1.505,347 2.786,348 1.828,349 3.939,350 2.502,351 1.504,352 1.774,353 3.502,354 1.455,355 25,356 0.463,357 1.745,358 0.032,359 53.75,360 0.995,361 20.5,362 0.38,363 33.25,364 0.616,365 86.06,366 1.594,367 62.6,368 0.591,369 62.139,370 1.151,371 9.775,372 0.181,373 15.825,374 0.293,375 0.213,376 0.06,377 0.3,378 0.751,379 1.262,380 0.83,381 1.238,382 0.674,383 1.081,384 0.675,385 1.149,386 0.776,387 1.13,388 0.541,389 1,390 1.112,391 1.026,392 0.943,393 1.006,394 0.905,395 0.946,396 1.279,397 1.055,398 1.003,399 1.03,400 1.105,401 0.964,402 1.369,403 0.973,404 1.043,405 0.952,406 1.224,407 0.926,408 1.235,409 1.078,410 1.01,411 1.055,412 1.23,413 0.991,414 1.316,415 0.98,416 1.131,417 0.976,418 1.347,419 1.005,420 1.154,421 0.932,422 0.986,423 0.923,424 1.109,425 0.916,426 13,427 0.846,428 8.444,429 7.215,430 5.043,431 4.221,432 3.204,433 2.132,434 1.606,435 1.052,436 45253,437 119011,438 1.969,439 49.1,440 21,441 13,443 2,444 7,445 6,446 3,447 1.882,448 1.785,449 3.648,450 0.053,451 147.24,452 1.389,453 3.366,454 4.891,455 5.788,456 6.138,457 6.213,458 3.147,459 5.533,460 5.716,461 3.903,462 5585.35,463 10.281,464 110181,465 713.16,466 1.764,467 5.64,468 0.224,469 0.008,470 0.098,471 0.069,472 0.043,473 0.033,474 0.024,475 0.017,476 0.013,477 0.009,478 0.54,479 0.17,480 0.38,481 1.843,482 321.679,483 -0.038,484 -0.03,485 0.037,486 -0.019,487 -0.068,488 0.019,489 0.188,490 -0.031,491 0.154,492 -0.02,493 0.119,494 0.046,495 0.037,496 0.022,497 0.057,498 0.026,499 0.02,500 0.043,501 -0.042,502 -0.027,503 0.017,504 -0.019,505 -0.063,506 0.008,507 -0.014,508 0.04,509 0.002,510 0.038,511 -0.055,512 0.026,513 0.043,514 -0.063,515 0.021,516 -0.058,517 -0.005,518 -0.029,519 0.038,520 0.01,521 -0.08,522 -0.006,523 0.016,524 -0.06,525 -0.013,526 0.049,527 0.033,528 0.051,529 0.062,530 0.053,531 3.859,532 7.235,533 0.463,534 76.106,535 1.009,536 1.126,537 4.945,538 24.456,539 0.634,540 4.078,541 4.466,542 4.796,543 5.142,544 5.442,545 5.707,546 5.943,547 6.159,548 6.332,549 6.452,550 8.415,551 0.606,552 748.94,553 4.078,554 5.666,555 6.553,556 7.488,557 8.416,558 9.373,559 10.323,560 11.292,561 12.256,562 13.233,565 9,566 3,567 12,568 1,569 106,570 18,571 2,572 58,573 110,574 42,575 12,576 3,577 9,578 1,579 5,580 8,581 6,582 5,583 13,584 19,585 23,586 4,587 6,588 5,591 7,592 52,593 12,594 2,595 12,597 0.6,598 12,600 2,604 2,605 2,610 4,612 2,613 2,615 3,616 6,617 54,618 2,619 9,620 5,621 5,622 3,623 11.3,624 2,625 5,627 5,628 30.25,629 20.483,630 11.896,631 7.031,632 2.624,633 1.28,634 0.883,635 13.027,636 11.992,637 4.263,638 4.779,639 5.234,640 5.732,641 6.194,642 6.455,643 6.816,644 7.109,645 7.398,646 7.631,647 1,648 104,649 20.927,650 9.936,651 8.002,652 38.093,653 32.231,654 2.502,655 135.083,656 588.555,657 212.933,659 266.091,660 212.933,661 854.646,663 52.951,664 22.811,665 170.653,666 161.681,667 70.927,669 588.555,670 588.555,671 212.933,672 266.091,673 482.615,674 286.664,675 85.367,677 75.762,678 137.171,680 588.555,681 266.091,682 212.933,683 588.555,684 74.695,685 138.237,686 266.091,687 588.555,688 266.091,689 212.933,690 0.586,691 0.346,692 0.193,693 0.111,694 39,695 21,696 0.164,697 18,698 2,699 1.16,700 5.216,701 670.628,702 0.16,703 25,704 306.764,705 41.449,706 16.971,707 8.153,708 266.091,709 16.137,710 1.587,711 85.367,712 1067.58,713 70,714 67.182,717 -3.614,718 106.901,719 119.308,720 0.206,721 0.5,722 0.727,723 0.86,724 0.912,725 0.924,726 5.576,727 2.298,728 6.616,729 7.395,730 5.153,731 5.468,732 3.954,733 7.6,734 5.089,735 6.796,736 2.142,737 8.296,738 6.622,739 5.094,740 5.427,741 3.546,742 9.133,743 4.985,744 8.147,745 2.061,746 10.109,747 6.201,748 6.956,749 7.532,750 5.36,751 12.343,752 6.814,753 9.536,754 1.848,755 12.009,756 5.614,757 7.745,758 8.266,759 5.674,760 14.759,761 7.553,762 10.966,763 1.799,764 13.969,765 5.018,766 9.193,767 9.941,768 6.978,769 17.659,770 8.966,771 12.427,772 1.689,773 15.973,774 4.82,775 10.329,776 11.012,777 7.594,778 20.367,779 10.049,780 13.912,781 1.572,782 18.009,783 4.495,784 11.677,785 12.534,786 8.689,787 23.213,788 11.356,789 4.001,790 1.504,791 20.071,792 3.96,793 12.945,794 13.765,795 9.449,796 26.017,797 12.574,798 3.577,799 17.674,800 22.152,801 3.502,802 14.281,803 15.224,804 10.446,805 28.863,806 13.865,807 3.115,808 14.401,809 24.249,810 4.143,811 15.602,812 16.535,813 11.277,814 31.702,815 15.137,816 3.006,817 11.106,818 26.359,819 4.102,820 16.946,821 17.966,822 12.227,823 34.555,824 16.434,825 2.68,826 10.664,827 28.479,828 3.816,829 18.29,830 19.32,831 13.094,832 37.408,833 17.73,834 2.487,835 9.933,836 30.607,837 3.321,838 19.644,839 20.738,840 14.021,841 40.267,842 19.036,843 2.427,844 8.38,845 32.742,846 3.271,847 21.002,848 22.116,849 14.906,850 43.128,851 20.345,852 44473,853 72471,854 36.58,855 67.25,856 89.457,857 92.719,858 94.546,859 88.224,860 88.15,861 103.521,862 29.592,863 274.628,864 85.481,865 6.036,866 6.447,867 8.705,868 6.049,869 6.001,870 7.143,871 4.309,872 27.307,873 5.821,874 36.602,875 1.542,876 1.599,877 1.63,878 1.521,879 1.52,880 1.785,881 0.51,882 4.735,883 1.474,884 4.107,885 4.12,886 4.055,887 4.007,888 7.441,889 4.013,890 3.993,891 4.011,892 3.944,893 3.934,894 7.431,895 3.934,896 3.808,897 3.844,898 3.748,899 3.689,900 7.431,901 3.686,902 3.775,903 3.809,904 3.675,905 3.656,906 7.43,907 3.652,908 3.744,909 3.773,910 3.623,911 3.623,912 7.43,913 3.629,914 3.69,915 3.726,916 3.594,917 3.512,918 6.486,919 3.516,920 3.621,921 3.653,922 3.516,923 3.44,924 6.397,925 3.447,926 3.569,927 3.623,928 3.429,929 3.409,930 4.834,931 3.4,932 0.087,933 0.077,934 0.151,935 0.085,936 0.069,937 5.036,938 0.071,939 4.447,940 0.043,941 8.752,942 0.305,943 4.958,944 0.066,945 4.001,946 4.143,947 2.515,948 17.674,949 3.821,950 1.995,951 1.977,952 2.088,953 2.06,954 1.382,955 2.069,956 1.799,957 1.77,958 2.041,959 1.974,960 1.345,961 1.986,962 1.781,963 1.748,964 1.958,965 1.949,966 1.257,967 1.958,968 1.768,969 1.732,970 1.922,971 1.896,972 1.201,973 1.895,974 1.754,975 1.724,976 1.901,977 1.864,978 1.167,979 1.875,980 1.652,981 1.6,982 1.88,983 1.834,984 1.13,985 1.855,986 1.604,987 1.569,988 1.856,989 1.801,990 1.05,991 1.813,992 1.553,993 1.502,994 1.772,995 1.752,996 0.945,997 1.758,998 4.762,1000 6.133,1001 3.045,1002 7.704,1003 5.733,1004 9.38,1005 8.089,1006 11.122,1007 9.216,1008 24.264,1009 4.311,1010 30.109,1011 -7.17,1012 -6.938,1013 64.274,1014 147.24,1015 356.816,1016 518.433,1017 613.511,1018 650.63,1019 658.63,1020 238.366,1021 9.368,1022 171.96,1023 171.96,1024 29,1025 13.708,1026 4.248,1027 3.7,1028 100.975,1029 259,1030 392,1031 0.184,1032 389.508,1033 725.36,1034 942.159,1035 166796,1036 39.424,1037 0.73,1038 0.591,1039 39.424,1040 31.924,1041 25.599,1042 0.441,1043 0.326,1044 18.658,1045 24.552,1046 18.091,1047 14.993,1048 25.599,1049 18.905,1050 24.087,1051 0.28,1052 0.174,1053 24.087,1054 14.994,1055 19.86,1056 0.165,1057 0.092,1058 19.86,1059 10.99,1060 16.991,1061 0.1,1062 0.049,1063 16.991,1064 8.283,1065 13.882,1066 0.06,1067 0.026,1068 13.882,1069 5.918,1070 0.28,1071 161.511,1072 0.165,1073 44.067,1074 0.539,1075 288,1076 919.655,1077 326.86,1078 846.647,1079 1124.21,1080 786,1081 350,1082 803.97,1083 388.868,1084 792.545,1085 1187.88,1086 747,1087 8.523} {0 CHEMBL1253595,1 1.397,2 13.531,3 5.358,4 28.706,5 174.35,6 6.938,7 0.115,8 4.666,9 4.766,10 4.142,11 4.133,12 5.741,13 4.114,14 5.282,15 5.441,16 4.596,17 4.554,18 6.394,19 4.524,20 5.637,21 5.803,22 4.82,23 4.783,24 6.812,25 4.757,26 5.823,27 6.001,28 4.931,29 4.899,30 6.963,31 4.873,32 5.913,33 6.089,34 5.025,35 4.97,36 7.107,37 4.951,38 5.963,39 6.135,40 5.111,41 5.04,42 7.222,43 5.02,44 6.066,45 6.246,46 5.072,47 5.078,48 7.385,49 5.035,50 6.052,51 6.266,52 5.003,53 5.068,54 7.297,55 5.003,56 0.136,57 1.265,58 22.409,59 10.55,60 31.36,61 13.146,62 0.878,63 2.08,64 44.711,65 17.446,66 114.633,67 22.904,68 1.648,69 2.727,70 66.551,71 22.562,72 222.319,73 29.539,74 1.969,75 3.156,76 81.407,77 26.017,78 261.267,79 34.334,80 2.682,81 3.384,82 90.43,83 27.769,84 319.974,85 36.472,86 2.5,87 3.637,88 93.592,89 29.975,90 332.553,91 39.588,92 3.574,93 3.862,94 106.422,95 31.85,96 480.937,97 42.297,98 2.656,99 3.867,100 103.933,101 32.395,102 415.8,103 44.352,104 227,105 78,106 0.206,107 0.479,108 0.721,109 0.853,110 0.885,111 0.888,112 3.915,113 0.995,114 -5.54,115 -5.41,116 -5.05,117 37.4,118 7,119 9,120 1,125 2,126 4,127 2,128 5,129 18,130 5,131 15,132 1,133 19,134 1,135 18,136 4,137 1,138 3,139 12,140 3,141 25,142 2,144 4,145 14,146 7,147 20,148 2,150 5,151 16,152 6,153 23,154 4,156 4,157 23,158 11,159 23,160 3,162 3,163 22,164 4,165 24,166 3,167 4,168 26,169 6,170 25,171 2,172 5,173 25,174 5793,175 31.558,176 31.558,177 31.558,178 31.558,179 31.558,180 29.769,181 33.483,182 18.382,183 32.054,184 25.517,185 25.517,186 25.517,187 25.517,188 25.517,189 22.634,190 38.771,191 8.597,192 26.346,193 5.232,194 3.372,195 1.733,196 0.836,197 0.619,198 0.599,199 4.593,200 1367,201 6.164,203 204.628,204 149.853,205 138.238,208 407.498,211 1.785,212 110.228,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,219 0.48,220 110,221 663,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.988,233 7.73,234 4.541,235 3.577,236 3.827,237 2.443,238 14.401,239 3.443,240 4.215,241 3.753,242 6.856,243 3.998,244 3.046,245 3.746,246 11.088,247 2.894,248 4.127,249 3.709,250 6.719,251 3.784,252 2.789,253 3.287,254 2.443,255 9.943,256 2.767,257 3.815,258 3.675,259 6.126,260 3.633,261 2.679,262 3.014,263 1.739,264 8.735,265 2.538,266 3.707,267 3.569,268 5.97,269 3.419,270 2.462,271 2.939,272 1.066,273 8.168,274 2.34,275 3.658,276 3.366,277 5.507,278 3.31,279 2.328,280 2.865,281 0.91,282 6.659,283 2.276,284 3.563,285 3.22,286 5.282,287 3.262,288 2.267,289 2.692,290 0.38,291 6.227,292 2.238,293 3.424,294 2.848,295 5.152,296 3.091,297 2.119,298 2.554,299 0.286,300 5.979,301 2.038,302 3.277,303 2.591,304 5.018,305 3.055,306 2.057,307 2.322,308 0.286,309 5.607,310 2.019,311 2.893,312 2.455,313 4.933,314 2.803,315 1.817,316 1.893,317 0.286,318 4.999,319 1.79,320 2.851,321 2.268,322 4.843,323 2.681,324 1.692,325 1.862,327 4.778,328 1.662,329 2.787,330 1.934,331 4.543,332 2.529,333 1.592,334 1.781,336 4.1,337 1.464,338 2.734,339 1.869,340 4.137,341 2.368,342 1.41,343 1.706,345 3.506,346 1.334,347 2.5,348 1.828,349 3.924,350 2.229,351 1.23,352 1.5,353 3.34,354 1.224,355 22.5,356 0.459,357 1.748,358 0.036,359 44.75,360 0.913,361 14.5,362 0.296,363 30.25,364 0.617,365 80.432,366 1.641,367 58.5,368 0.591,369 50.82,370 1.037,371 7.927,372 0.162,373 15.083,374 0.308,375 0.259,376 0.067,377 0.311,378 0.759,379 1.349,380 0.849,381 1.322,382 0.679,383 1.139,384 0.67,385 1.17,386 0.752,387 1.147,388 0.53,389 0.996,390 1.117,391 1.091,392 0.969,393 1.069,394 0.905,395 0.995,396 1.268,397 1.072,398 1.018,399 1.047,400 1.095,401 0.981,402 1.336,403 0.952,404 1.03,405 0.931,406 1.195,407 0.908,408 1.165,409 1.12,410 0.981,411 1.094,412 1.163,413 1.006,414 1.326,415 0.99,416 1.159,417 0.987,418 1.354,419 1.025,420 1.118,421 0.955,422 0.982,423 0.945,424 1.085,425 0.931,426 13.5,427 0.686,428 8.222,429 6.653,430 4.932,431 4.165,432 3.082,433 2.037,434 1.46,435 0.871,436 33505,437 89596,438 1.922,439 50.5,440 24,441 8,443 2,444 7,445 6,446 3,447 1.86,448 1.724,449 3.574,450 0.096,451 138.344,452 1.397,453 3.257,454 4.896,455 5.793,456 6.01,457 6.031,458 3.105,459 5.11,460 5.572,461 3.824,462 4497.46,463 9.997,464 82593.2,465 656.306,466 1.81,467 5.483,468 0.26,469 0.009,470 0.105,471 0.071,472 0.048,473 0.037,474 0.025,475 0.018,476 0.013,477 0.009,478 0.595,479 0.17,480 0.5,481 1.959,482 283.782,483 -0.041,484 -0.051,485 0.034,486 -0.039,487 -0.069,488 0.009,489 0.191,490 -0.025,491 0.187,492 -0.011,493 0.128,494 0.073,495 0.027,496 -0.019,497 0.037,498 -0.014,499 0.019,500 0.01,501 -0.053,502 -0.04,503 0.008,504 -0.031,505 -0.069,506 -0.001,507 -0.017,508 0.062,509 0.019,510 0.062,511 -0.06,512 0.051,513 0.059,514 -0.08,515 0.046,516 -0.072,517 0.011,518 -0.025,519 0.017,520 0.009,521 -0.103,522 -0.01,523 0.002,524 -0.076,525 -0.01,526 0.029,527 0.032,528 0.033,529 0.069,530 0.042,531 3.838,532 6.552,533 0.388,534 67.381,535 1.01,536 1.13,537 4.305,538 18.533,539 0.621,540 3.97,541 4.369,542 4.682,543 5.017,544 5.328,545 5.624,546 5.846,547 6.068,548 6.238,549 6.339,550 7.908,551 0.593,552 686.87,553 3.97,554 5.565,555 6.447,556 7.386,557 8.315,558 9.275,559 10.228,560 11.202,561 12.169,562 13.152,565 4,566 2,567 6,568 1,569 99,570 12,571 1,572 52,573 102,574 37,575 6,576 2,577 4,578 1,579 4,580 7,581 7,582 5,583 13,584 13,585 24,586 4,587 6,588 5,591 7,592 50,593 12,594 2,595 12,597 0.5,598 12,600 2,604 2,605 1,610 4,612 2,613 2,615 2,616 7,617 49,618 2,619 9,620 5,621 5,622 3,623 12.1,624 2,625 5,627 5,628 28.417,629 19.567,630 10.757,631 6.6,632 1.265,633 1.142,634 0.863,635 12.316,636 10.158,637 4.127,638 4.63,639 5.026,640 5.461,641 5.881,642 6.177,643 6.421,644 6.675,645 6.961,646 7.205,647 1,648 94,649 19.04,650 9.056,651 8.06,652 34.49,653 29.079,654 2.56,655 125.417,656 565.013,657 171.191,659 266.091,660 171.191,661 831.104,663 61.776,664 22.811,665 123.272,666 161.681,667 67.742,669 565.013,670 565.013,671 171.191,672 266.091,673 459.073,674 286.664,675 85.367,677 84.587,678 86.604,680 565.013,681 266.091,682 171.191,683 565.013,684 71.51,685 99.681,686 266.091,687 565.013,688 266.091,689 171.191,690 0.591,691 0.343,692 0.184,693 0.107,694 35,695 20,696 0.167,697 17,698 2,699 1.211,700 4.865,701 579.116,702 0.211,703 19,704 271.121,705 38.86,706 15.529,707 7.718,708 266.091,709 6.678,710 1.151,711 85.367,712 1002.29,713 61,714 65.899,717 -3.54,718 100.018,719 111.893,720 0.211,721 0.491,722 0.739,723 0.874,724 0.907,725 0.91,726 5.457,727 2.267,728 6.526,729 6.659,730 5.056,731 5.318,732 3.954,733 7.518,734 4.985,735 6.684,736 2.119,737 8.215,738 6.227,739 5.056,740 5.366,741 3.546,742 9.081,743 4.943,744 8.042,745 2.057,746 10.036,747 5.979,748 6.876,749 7.357,750 5.36,751 12.287,752 6.722,753 9.437,754 1.817,755 11.943,756 5.607,757 7.697,758 8.151,759 5.674,760 14.723,761 7.493,762 10.871,763 1.692,764 13.91,765 4.999,766 9.13,767 9.739,768 6.978,769 17.629,770 8.885,771 12.335,772 1.592,773 15.92,774 4.778,775 10.282,776 10.84,777 7.594,778 20.349,779 9.986,780 13.822,781 1.41,782 17.963,783 4.1,784 11.628,785 12.299,786 8.689,787 23.2,788 11.289,789 4.001,790 1.23,791 20.031,792 3.506,793 12.906,794 13.538,795 9.449,796 26.009,797 12.518,798 3.577,799 17.674,800 22.119,801 3.34,802 14.246,803 14.953,804 10.446,805 28.858,806 13.812,807 3.046,808 14.401,809 24.222,810 4.141,811 15.573,812 16.261,813 11.277,814 31.699,815 15.091,816 2.789,817 11.088,818 26.337,819 3.827,820 16.921,821 17.661,822 12.227,823 34.553,824 16.393,825 2.679,826 9.943,827 28.461,828 3.746,829 18.27,830 19.006,831 13.094,832 37.407,833 17.695,834 2.462,835 8.735,836 30.593,837 3.287,838 19.628,839 20.4,840 14.021,841 40.266,842 19.006,843 2.328,844 8.168,845 32.731,846 3.014,847 20.988,848 21.767,849 14.906,850 43.127,851 20.319,852 33666,853 55395,854 32.016,855 61.489,856 80.135,857 83.672,858 85.916,859 79.143,860 79.1,861 90.285,862 29.592,863 249.343,864 76.43,865 6.036,866 6.447,867 8.705,868 6.046,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 35.88,875 1.541,876 1.609,877 1.652,878 1.522,879 1.521,880 1.736,881 0.569,882 4.795,883 1.47,884 4.099,885 4.11,886 4.046,887 3.986,888 7.441,889 3.996,890 3.927,891 3.949,892 3.87,893 3.863,894 7.431,895 3.86,896 3.802,897 3.843,898 3.739,899 3.656,900 7.431,901 3.655,902 3.77,903 3.799,904 3.624,905 3.626,906 7.43,907 3.631,908 3.69,909 3.726,910 3.596,911 3.512,912 7.43,913 3.517,914 3.622,915 3.654,916 3.518,917 3.44,918 6.486,919 3.448,920 3.57,921 3.624,922 3.43,923 3.409,924 6.397,925 3.401,926 3.429,927 3.471,928 3.308,929 3.209,930 4.757,931 3.224,932 0.097,933 0.086,934 0.168,935 0.095,936 0.077,937 5.036,938 0.08,939 4.447,940 0.048,941 8.752,942 0.34,943 4.958,944 0.073,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.923,951 1.901,952 2.041,953 2.011,954 1.382,955 2.019,956 1.799,957 1.77,958 2.04,959 1.972,960 1.345,961 1.986,962 1.78,963 1.745,964 1.958,965 1.949,966 1.257,967 1.957,968 1.761,969 1.726,970 1.922,971 1.895,972 1.167,973 1.895,974 1.652,975 1.601,976 1.882,977 1.839,978 1.139,979 1.859,980 1.605,981 1.571,982 1.856,983 1.807,984 1.129,985 1.814,986 1.554,987 1.503,988 1.773,989 1.754,990 1.048,991 1.761,992 1.417,993 1.387,994 1.677,995 1.665,996 0.834,997 1.659,998 4.654,1000 6.033,1001 3.045,1002 7.604,1003 5.733,1004 9.28,1005 8.089,1006 11.023,1007 11.063,1008 24.011,1009 4.406,1010 29.618,1011 -7.007,1012 -6.862,1013 58.748,1014 138.344,1015 322.466,1016 484.7,1017 573.512,1018 595.022,1019 597.022,1020 240.804,1021 8.894,1022 171.96,1023 171.96,1024 23,1025 13.624,1026 3.7,1027 3.322,1028 99.948,1029 219,1030 350,1031 0.218,1032 357.722,1033 670.04,1034 864.601,1035 86666,1036 36.311,1037 0.741,1038 0.603,1039 36.311,1040 29.537,1041 23.01,1042 0.443,1043 0.332,1044 16.991,1045 21.963,1046 16.404,1047 13.621,1048 23.01,1049 17.239,1050 22.097,1051 0.283,1052 0.179,1053 22.097,1054 13.948,1055 17.864,1056 0.167,1057 0.094,1058 17.864,1059 10.046,1060 14.821,1061 0.099,1062 0.05,1063 14.821,1064 7.447,1065 12.028,1066 0.059,1067 0.026,1068 12.028,1069 5.37,1070 0.33,1071 145.975,1072 0.177,1073 40.822,1074 0.644,1075 260,1076 859.655,1077 298.86,1078 784.166,1079 1031.44,1080 726,1081 315,1082 730.97,1083 353.868,1084 717.402,1085 1074.65,1086 674,1087 7.357} {0 CHEMBL1253596,1 1.389,2 15.167,3 6.39,4 40.832,5 194.445,6 7.065,7 0.207,8 4.738,9 4.835,10 4.235,11 4.236,12 5.821,13 4.215,14 5.341,15 5.492,16 4.679,17 4.657,18 6.457,19 4.624,20 5.7,21 5.868,22 4.894,23 4.877,24 6.862,25 4.846,26 5.868,27 6.042,28 4.999,29 4.986,30 7.008,31 4.956,32 5.969,33 6.144,34 5.083,35 5.058,36 7.154,37 5.03,38 6.022,39 6.2,40 5.152,41 5.111,42 7.256,43 5.08,44 6.097,45 6.279,46 5.123,47 5.125,48 7.41,49 5.081,50 6.086,51 6.297,52 5.061,53 5.104,54 7.346,55 5.048,56 0.12,57 1.354,58 23.285,59 11.326,60 31.425,61 13.903,62 0.839,63 2.255,64 46.197,65 18.96,66 113.479,67 24.378,68 1.617,69 2.986,70 69.772,71 24.81,72 223.834,73 31.784,74 1.895,75 3.433,76 83.811,77 28.388,78 259.224,79 36.326,80 2.618,81 3.717,82 94.224,83 30.651,84 320.277,85 39.167,86 2.468,87 3.961,88 98.25,89 32.827,90 336.136,91 42.508,92 3.411,93 4.122,94 108.639,95 34.065,96 470.111,97 44.078,98 2.673,99 4.095,100 107.634,101 34.179,102 427.437,103 45.318,104 200,105 86,106 0.2,107 0.486,108 0.702,109 0.834,110 0.883,111 0.886,112 4.01,113 0.978,114 -6.18,115 -6.02,116 -5.59,117 39.6,118 6,119 9,120 1,125 2,126 9,127 3,128 5,129 24,130 5,131 15,132 1,133 27,134 1,135 18,136 4,137 1,138 3,139 21,140 3,141 25,142 2,144 4,145 23,146 7,147 20,148 2,150 5,151 24,152 6,153 23,154 4,156 4,157 27,158 11,159 27,160 3,162 3,163 23,164 4,165 28,166 3,167 4,168 26,169 6,170 27,171 2,172 5,173 27,174 7808,175 35.334,176 35.334,177 35.334,178 35.334,179 35.334,180 32.909,181 31.058,182 20.734,183 35.83,184 28.505,185 28.505,186 28.505,187 28.505,188 28.505,189 24.701,190 37.301,191 9.712,192 29.334,193 5.339,194 3.362,195 1.862,196 0.946,197 0.609,198 0.59,199 4.698,200 1718,201 6.205,203 233.143,204 353.282,205 158.256,208 465.154,211 2.08,212 112.656,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 120,221 819,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.988,233 7.73,234 4.541,235 3.577,236 3.927,237 2.443,238 14.401,239 3.443,240 4.287,241 3.753,242 6.856,243 4.001,244 3.048,245 3.817,246 11.088,247 2.918,248 4.171,249 3.709,250 6.719,251 3.893,252 2.896,253 3.507,254 2.443,255 9.943,256 2.866,257 4.017,258 3.675,259 6.174,260 3.67,261 2.686,262 3.282,263 1.739,264 9.116,265 2.651,266 3.814,267 3.569,268 6.101,269 3.63,270 2.667,271 2.94,272 1.066,273 8.641,274 2.537,275 3.702,276 3.366,277 5.945,278 3.415,279 2.458,280 2.868,281 0.91,282 8.127,283 2.337,284 3.568,285 3.22,286 5.506,287 3.29,288 2.305,289 2.776,290 0.38,291 6.647,292 2.249,293 3.424,294 2.86,295 5.281,296 3.114,297 2.148,298 2.69,299 0.286,300 6.207,301 2.054,302 3.413,303 2.83,304 5.15,305 3.059,306 2.061,307 2.554,308 0.286,309 5.614,310 2.024,311 3.261,312 2.457,313 4.937,314 2.891,315 1.894,316 2.328,317 0.286,318 5.015,319 1.883,320 2.912,321 2.269,322 4.843,323 2.802,324 1.814,325 1.994,327 4.827,328 1.789,329 2.887,330 2.131,331 4.559,332 2.681,333 1.692,334 1.882,336 4.666,337 1.661,338 2.787,339 1.913,340 4.518,341 2.532,342 1.593,343 1.781,345 4.075,346 1.47,347 2.772,348 1.828,349 4.122,350 2.423,351 1.446,352 1.755,353 3.506,354 1.398,355 25,356 0.463,357 1.761,358 0.033,359 53.75,360 0.995,361 20.5,362 0.38,363 33.25,364 0.616,365 85.094,366 1.576,367 62.6,368 0.591,369 61.064,370 1.131,371 9.759,372 0.181,373 15.824,374 0.293,375 0.213,376 0.06,377 0.3,378 0.751,379 1.262,380 0.83,381 1.238,382 0.674,383 1.081,384 0.675,385 1.149,386 0.776,387 1.13,388 0.54,389 1,390 1.113,391 1.04,392 0.954,393 1.021,394 0.902,395 0.962,396 1.289,397 1.055,398 1.029,399 1.033,400 1.115,401 0.98,402 1.342,403 0.955,404 1.047,405 0.938,406 1.206,407 0.926,408 1.164,409 1.084,410 0.98,411 1.062,412 1.169,413 0.991,414 1.323,415 0.994,416 1.126,417 0.987,418 1.353,419 1.007,420 1.241,421 0.926,422 0.998,423 0.912,424 1.198,425 0.901,426 13.5,427 0.731,428 8.667,429 6.84,430 4.883,431 4.304,432 3.283,433 2.084,434 1.464,435 0.932,436 47773,437 125011,438 1.969,439 49.1,440 21,441 13,443 2,444 7,445 6,446 3,447 1.88,448 1.785,449 3.752,450 0.053,451 147.24,452 1.389,453 3.366,454 4.866,455 5.782,456 6.119,457 6.138,458 3.28,459 5.422,460 5.712,461 4.022,462 5755.81,463 10.263,464 115163,465 713.16,466 1.764,467 5.64,468 0.233,469 0.008,470 0.101,471 0.066,472 0.044,473 0.036,474 0.026,475 0.017,476 0.013,477 0.009,478 0.552,479 0.17,480 0.38,481 1.843,482 324.01,483 -0.038,484 -0.03,485 0.037,486 -0.019,487 -0.068,488 0.019,489 0.188,490 -0.031,491 0.154,492 -0.02,493 0.12,494 0.046,495 0.036,496 0.008,497 0.045,498 0.011,499 0.024,500 0.027,501 -0.05,502 -0.032,503 -0.008,504 -0.027,505 -0.071,506 -0.011,507 -0.01,508 0.051,509 -0.005,510 0.047,511 -0.063,512 0.026,513 0.071,514 -0.071,515 0.045,516 -0.065,517 0.013,518 -0.024,519 0.049,520 -0.009,521 -0.071,522 -0.023,523 0.029,524 -0.067,525 -0.024,526 0.041,527 0.038,528 0.046,529 0.064,530 0.055,531 3.853,532 6.888,533 0.463,534 83.711,535 1.009,536 1.126,537 4.945,538 24.456,539 0.634,540 4.078,541 4.466,542 4.787,543 5.118,544 5.421,545 5.7,546 5.935,547 6.14,548 6.306,549 6.42,550 8.905,551 0.606,552 748.94,553 4.078,554 5.666,555 6.55,556 7.482,557 8.406,558 9.36,559 10.307,560 11.274,561 12.235,562 13.211,565 9,566 3,567 12,568 1,569 106,570 18,571 2,572 58,573 110,574 42,575 12,576 3,577 9,578 1,579 5,580 8,581 6,582 5,583 13,584 19,585 23,586 4,587 6,588 5,591 7,592 52,593 12,594 2,595 12,597 0.6,598 12,600 2,604 2,605 2,610 4,612 2,613 2,615 3,616 6,617 54,618 2,619 9,620 5,621 5,622 3,623 11.3,624 2,625 5,627 5,628 30.25,629 20.483,630 11.868,631 7.024,632 2.378,633 1.254,634 0.883,635 13.027,636 11.747,637 4.263,638 4.779,639 5.226,640 5.702,641 6.163,642 6.459,643 6.839,644 7.109,645 7.401,646 7.682,647 1,648 103,649 20.906,650 9.909,651 8.002,652 38.093,653 32.227,654 2.502,655 135.083,656 588.555,657 212.933,659 266.091,660 212.933,661 854.646,663 52.951,664 22.811,665 170.653,666 161.681,667 70.927,669 588.555,670 588.555,671 212.933,672 266.091,673 482.615,674 286.664,675 85.367,677 75.762,678 137.171,680 588.555,681 266.091,682 212.933,683 588.555,684 74.695,685 138.237,686 266.091,687 588.555,688 266.091,689 212.933,690 0.588,691 0.345,692 0.187,693 0.107,694 39,695 21,696 0.164,697 18,698 2,699 1.16,700 5.316,701 659.303,702 0.16,703 25,704 302.764,705 41.449,706 16.971,707 8.295,708 266.091,709 16.401,710 2.034,711 85.367,712 1067.58,713 70,714 66.655,717 -3.601,718 106.901,719 119.308,720 0.206,721 0.5,722 0.723,723 0.859,724 0.91,725 0.912,726 5.576,727 2.305,728 6.613,729 8.127,730 5.153,731 5.468,732 3.954,733 7.59,734 5.089,735 6.796,736 2.148,737 8.29,738 6.647,739 5.094,740 5.427,741 3.546,742 9.118,743 4.985,744 8.145,745 2.061,746 10.099,747 6.207,748 6.952,749 7.527,750 5.36,751 12.321,752 6.81,753 9.532,754 1.894,755 11.996,756 5.614,757 7.737,758 8.248,759 5.674,760 14.741,761 7.542,762 10.96,763 1.814,764 13.953,765 5.015,766 9.182,767 9.918,768 6.978,769 17.642,770 8.952,771 12.417,772 1.692,773 15.955,774 4.827,775 10.314,776 10.967,777 7.594,778 20.355,779 10.03,780 13.898,781 1.593,782 17.991,783 4.666,784 11.661,785 12.482,786 8.689,787 23.204,788 11.335,789 4.001,790 1.446,791 20.053,792 4.075,793 12.929,794 13.686,795 9.449,796 26.011,797 12.551,798 3.577,799 17.674,800 22.136,801 3.506,802 14.265,803 15.135,804 10.446,805 28.859,806 13.842,807 3.048,808 14.401,809 24.235,810 4.141,811 15.587,812 16.421,813 11.277,814 31.699,815 15.114,816 2.896,817 11.088,818 26.346,819 3.927,820 16.932,821 17.84,822 12.227,823 34.553,824 16.412,825 2.686,826 9.943,827 28.468,828 3.817,829 18.279,830 19.171,831 13.094,832 37.407,833 17.709,834 2.667,835 9.116,836 30.598,837 3.507,838 19.634,839 20.576,840 14.021,841 40.266,842 19.017,843 2.458,844 8.641,845 32.734,846 3.282,847 20.993,848 21.934,849 14.906,850 43.127,851 20.328,852 46728,853 75950,854 36.58,855 67.25,856 89.477,857 92.733,858 94.366,859 88.237,860 88.163,861 103.53,862 29.592,863 274.161,864 85.493,865 6.036,866 6.447,867 8.705,868 6.048,869 6.001,870 7.141,871 4.309,872 27.307,873 5.821,874 36.778,875 1.543,876 1.599,877 1.627,878 1.521,879 1.52,880 1.785,881 0.51,882 4.727,883 1.474,884 4.106,885 4.118,886 4.053,887 4.003,888 7.441,889 4.01,890 3.99,891 4.01,892 3.938,893 3.933,894 7.431,895 3.932,896 3.812,897 3.844,898 3.755,899 3.701,900 7.431,901 3.7,902 3.78,903 3.816,904 3.69,905 3.656,906 7.43,907 3.651,908 3.749,909 3.775,910 3.622,911 3.622,912 7.43,913 3.628,914 3.69,915 3.726,916 3.594,917 3.512,918 6.486,919 3.516,920 3.62,921 3.652,922 3.515,923 3.439,924 6.397,925 3.447,926 3.569,927 3.623,928 3.429,929 3.409,930 4.838,931 3.4,932 0.087,933 0.077,934 0.151,935 0.085,936 0.069,937 5.036,938 0.071,939 4.447,940 0.043,941 8.752,942 0.305,943 4.958,944 0.066,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.992,951 1.972,952 2.089,953 2.057,954 1.382,955 2.068,956 1.799,957 1.771,958 2.041,959 1.975,960 1.345,961 1.987,962 1.781,963 1.753,964 1.958,965 1.949,966 1.257,967 1.958,968 1.774,969 1.737,970 1.922,971 1.896,972 1.193,973 1.896,974 1.756,975 1.725,976 1.901,977 1.875,978 1.167,979 1.881,980 1.652,981 1.599,982 1.878,983 1.834,984 1.13,985 1.854,986 1.603,987 1.568,988 1.856,989 1.798,990 1.052,991 1.811,992 1.553,993 1.502,994 1.771,995 1.751,996 0.951,997 1.757,998 4.762,1000 6.133,1001 3.045,1002 7.701,1003 5.733,1004 9.372,1005 8.089,1006 11.107,1007 9.205,1008 24.187,1009 4.334,1010 29.898,1011 -7.114,1012 -6.916,1013 64.274,1014 147.24,1015 356.816,1016 515.778,1017 612.856,1018 648.63,1019 650.63,1020 235.442,1021 9.368,1022 171.96,1023 171.96,1024 29,1025 13.688,1026 4.248,1027 3.7,1028 101.243,1029 271,1030 392,1031 0.175,1032 389.508,1033 725.36,1034 942.159,1035 166796,1036 39.424,1037 0.73,1038 0.591,1039 39.424,1040 31.924,1041 25.583,1042 0.441,1043 0.326,1044 18.652,1045 24.535,1046 18.083,1047 14.985,1048 25.583,1049 18.899,1050 24.15,1051 0.281,1052 0.175,1053 24.15,1054 15.026,1055 19.936,1056 0.168,1057 0.092,1058 19.936,1059 10.986,1060 16.757,1061 0.101,1062 0.049,1063 16.757,1064 8.186,1065 13.564,1066 0.06,1067 0.026,1068 13.564,1069 5.847,1070 0.269,1071 161.41,1072 0.165,1073 44.492,1074 0.503,1075 288,1076 919.655,1077 326.86,1078 846.826,1079 1123.65,1080 786,1081 349,1082 802.97,1083 387.868,1084 791.809,1085 1184.85,1086 746,1087 7.155} {0 CHEMBL2332100,1 1.389,2 13.667,3 6.256,4 39.135,5 182.194,6 6.738,8 4.73,9 4.835,10 4.175,11 4.17,12 5.785,13 4.147,14 5.356,15 5.528,16 4.617,17 4.574,18 6.451,19 4.539,20 5.692,21 5.867,22 4.854,23 4.803,24 6.8,25 4.782,26 5.873,27 6.042,28 5.03,29 4.962,30 6.997,31 4.951,32 6.017,33 6.178,34 5.178,35 5.09,36 7.248,37 5.084,38 6.113,39 6.281,40 5.269,41 5.205,42 7.353,43 5.185,44 6.247,45 6.426,46 5.26,47 5.275,48 7.539,49 5.226,50 6.296,51 6.514,52 5.168,53 5.272,54 7.491,55 5.195,56 0.115,57 1.351,58 24.867,59 11.283,60 26.851,61 14.435,62 1.009,63 2.165,64 49.582,65 18.183,66 124.236,67 24.622,68 1.762,69 2.786,70 71.806,71 22.992,72 211.349,73 31.037,74 2.05,75 3.282,76 86.544,77 26.841,78 247.693,79 35.983,80 3.142,81 3.721,82 101.389,83 30.335,84 358.374,85 40.439,86 2.837,87 4.205,88 109.885,89 34.597,90 369.357,91 46.666,92 3.905,93 4.623,94 127.301,95 38.27,96 524.847,97 52.435,98 3.519,99 4.724,100 133.671,101 39.573,102 488.065,103 55.837,104 343,105 78,106 0.202,107 0.424,108 0.68,109 0.825,110 0.866,111 0.877,112 3.955,113 1.032,114 -5.62,115 -5.49,116 -5.12,117 35.5,118 9,119 11,120 1,124 1,125 3,128 6,129 16,130 6,131 17,132 1,133 14,134 3,135 23,136 3,139 8,140 4,141 27,142 1,144 2,145 13,146 11,147 26,148 1,150 3,151 19,152 9,153 27,154 2,156 4,157 27,158 14,159 32,160 2,162 2,163 26,164 8,165 31,166 1,167 2,168 28,169 7,170 31,171 2,172 2,173 25,174 6079,175 32.903,176 32.903,177 32.903,178 32.903,179 32.903,180 31.236,181 36.02,182 19.374,183 33.45,184 25.905,185 25.905,186 25.905,187 25.905,188 25.905,189 23.374,190 42.212,191 8.867,192 26.798,193 5.353,194 3.83,195 2.073,196 1.073,197 0.792,198 0.718,199 4.623,200 1402,201 6.856,203 217.409,205 145.917,208 429.155,211 1.843,212 118.806,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,219 0.48,220 115,221 697,222 5.062,223 4.48,224 8.84,225 4.983,226 4.029,227 4.161,228 2.515,229 18.301,230 3.837,231 4.655,232 3.989,233 7.73,234 4.543,235 3.579,236 3.829,237 2.443,238 14.412,239 3.446,240 4.187,241 3.76,242 6.874,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.734,250 6.749,251 3.678,252 2.715,253 3.273,254 2.443,255 10.11,256 2.646,257 3.853,258 3.683,259 6.109,260 3.658,261 2.678,262 2.985,263 2.443,264 8.526,265 2.563,266 3.703,267 3.68,268 5.838,269 3.414,270 2.456,271 2.867,272 1.739,273 7.752,274 2.337,275 3.654,276 3.565,277 5.513,278 3.343,279 2.367,280 2.825,281 1.066,282 6.691,283 2.287,284 3.492,285 3.322,286 5.32,287 3.227,288 2.237,289 2.608,290 0.91,291 6.385,292 2.199,293 3.423,294 3.221,295 5.153,296 3.089,297 2.11,298 2.551,299 0.38,300 5.846,301 2.038,302 3.289,303 2.848,304 5.031,305 3.056,306 2.058,307 2.323,308 0.286,309 5.59,310 2.019,311 2.902,312 2.46,313 4.934,314 2.803,315 1.817,316 1.89,317 0.286,318 4.991,319 1.79,320 2.881,321 2.271,322 4.841,323 2.681,324 1.692,325 1.853,326 0.286,327 4.763,328 1.662,329 2.787,330 2.147,331 4.541,332 2.53,333 1.593,334 1.781,335 0.286,336 4.07,337 1.465,338 2.752,339 1.93,340 4.025,341 2.371,342 1.414,343 1.698,345 3.503,346 1.335,347 2.348,348 1.829,349 3.985,350 2.229,351 1.23,352 1.311,353 3.001,354 1.225,355 23.333,356 0.458,357 1.725,358 0.034,359 42.75,360 0.838,361 11.5,362 0.225,363 31.25,364 0.613,365 92.049,366 1.805,367 62.467,368 0.584,369 51.269,370 1.005,371 7.437,372 0.146,373 16.51,374 0.324,375 0.293,376 0.064,377 0.3,378 0.733,379 1.47,380 0.871,381 1.439,382 0.626,383 1.224,384 0.656,385 1.204,386 0.751,387 1.18,388 0.493,389 1.015,390 1.159,391 1.056,392 0.942,393 1.029,394 0.898,395 0.944,396 1.346,397 1.077,398 1.01,399 1.042,400 1.113,401 0.956,402 1.387,403 0.984,404 1.055,405 0.959,406 1.261,407 0.929,408 1.188,409 1.139,410 0.998,411 1.112,412 1.12,413 1.022,414 1.223,415 1.106,416 1.139,417 1.101,418 1.241,419 1.099,420 1.168,421 0.981,422 1.05,423 0.975,424 1.145,425 0.981,426 14,427 0.65,428 8.222,429 6.903,430 5.43,431 4.641,432 3.754,433 2.479,434 1.707,435 1.035,436 33610,437 90774,438 1.873,439 52.3,440 32,441 5,443 1,444 9,445 6,446 3,447 1.871,448 1.677,449 3.538,450 -0.387,451 148.598,452 1.389,453 2.912,454 4.669,455 5.668,456 5.949,457 6.024,458 3.137,459 5.476,460 5.629,461 3.78,462 4819.71,463 10.124,464 89378.4,465 721.337,466 1.807,467 5.534,468 0.264,469 0.008,470 0.105,471 0.071,472 0.047,473 0.035,474 0.026,475 0.018,476 0.014,477 0.01,478 0.599,479 0.17,480 0.5,481 2.314,482 296.7,483 -0.025,484 -0.109,485 0.039,486 -0.092,487 -0.047,488 -0.022,489 0.221,490 -0.047,491 0.208,492 -0.03,493 0.152,494 0.07,495 0.016,496 0.024,497 0.085,498 0.034,499 -0.018,500 0.071,501 -0.075,502 -0.005,503 0.037,504 0.008,505 -0.092,506 0.045,507 0.001,508 0.076,509 0.018,510 0.073,511 -0.052,512 0.053,513 0.037,514 -0.057,515 0.038,516 -0.05,517 0.019,518 -0.012,519 0.041,520 -0.065,521 -0.093,522 -0.079,523 0.031,524 -0.114,525 -0.034,526 0.005,527 -0.028,528 0.003,529 0.012,530 -0.009,531 3.835,532 6.66,533 0.255,534 69.509,535 1.009,536 1.134,537 4.389,538 19.261,539 0.61,540 3.989,541 4.369,542 4.682,543 5.043,544 5.366,545 5.694,546 5.945,547 6.159,548 6.314,549 6.399,550 7.755,551 0.58,552 720.94,553 3.989,554 5.572,555 6.45,556 7.392,557 8.325,558 9.294,559 10.255,560 11.239,561 12.215,562 13.207,569 107,570 8,572 53,573 109,574 38,578 3,579 3,580 6,581 9,582 5,583 15,584 10,585 28,586 4,587 8,588 6,589 1,591 9,592 56,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 9,617 51,618 1,619 11,620 6,621 5,622 3,623 12.1,624 1,625 6,627 6,628 30.417,629 21.7,630 11.549,631 7.411,632 0.671,633 1.076,634 0.857,635 14.939,636 9.452,637 4.127,638 4.585,639 4.92,640 5.318,641 5.694,642 6.091,643 6.407,644 6.669,645 6.892,646 7.058,647 1,648 97,649 19.84,650 9.24,651 8.067,652 35.92,653 29.632,654 2.567,655 130.917,656 647.411,657 169.488,659 259.552,660 169.488,661 906.963,663 79.427,664 27.88,665 52.16,666 194.018,667 75.556,669 647.411,670 647.411,671 169.488,672 259.552,673 541.471,674 322.809,675 42.683,677 107.307,678 52.705,679 9.476,680 647.411,681 259.552,682 169.488,683 647.411,684 80.585,685 88.903,686 259.552,687 647.411,688 259.552,689 169.488,690 0.58,691 0.339,692 0.186,693 0.109,694 32,695 20,696 0.193,697 21,698 2,699 1.308,700 4.794,701 612.848,702 0.308,703 13,704 287.294,705 42.67,706 17.856,707 8.906,708 259.552,711 42.683,712 1076.45,713 61,714 80.024,715 1.557,717 -4.041,718 107.996,719 121.348,720 0.206,721 0.432,722 0.693,723 0.841,724 0.882,725 0.894,726 5.455,727 2.237,728 6.526,729 6.691,730 5.056,731 5.273,732 4.13,733 7.527,734 4.979,735 6.673,736 2.11,737 8.219,738 6.385,739 5.056,740 5.352,741 3.764,742 9.13,743 4.941,744 8.032,745 2.058,746 10.045,747 5.846,748 6.876,749 7.263,750 5.554,751 12.354,752 6.709,753 9.427,754 1.817,755 11.959,756 5.59,757 7.706,758 8.111,759 5.89,760 14.843,761 7.493,762 10.864,763 1.692,764 13.934,765 4.991,766 9.14,767 9.617,768 7.18,769 17.777,770 8.877,771 12.33,772 1.593,773 15.954,774 4.763,775 10.303,776 10.775,777 7.807,778 20.544,779 9.992,780 13.822,781 1.414,782 18.007,783 4.07,784 11.655,785 12.173,786 8.894,787 23.431,788 11.294,789 4.029,790 1.23,791 20.087,792 3.503,793 12.944,794 13.459,795 9.658,796 26.283,797 12.533,798 3.579,799 18.301,800 22.186,801 3.001,802 14.29,803 14.837,804 10.651,805 29.169,806 13.831,807 3.043,808 14.412,809 24.301,810 4.161,811 15.627,812 16.18,813 11.483,814 32.05,815 15.118,816 2.715,817 11.086,818 26.428,819 3.829,820 16.983,821 17.561,822 12.43,823 34.943,824 16.425,825 2.678,826 10.11,827 28.564,828 3.409,829 18.341,830 18.933,831 13.296,832 37.836,833 17.733,834 2.456,835 8.526,836 30.708,837 3.273,838 19.707,839 20.321,840 14.221,841 40.733,842 19.049,843 2.367,844 7.752,845 32.857,846 2.985,847 21.075,848 21.709,849 15.104,850 43.632,851 20.368,852 34867,853 57653,854 32.016,855 65.228,856 80.468,857 84.506,858 88.31,859 79.449,860 79.37,861 88.63,862 35.05,863 248.287,864 76.557,865 6.062,866 6.435,867 8.793,868 6.078,869 6.029,870 6.764,871 4.309,872 27.96,873 5.837,874 39.343,875 1.518,876 1.594,877 1.666,878 1.499,879 1.498,880 1.672,881 0.661,882 4.685,883 1.444,884 4.101,885 4.111,886 4.049,887 3.983,888 7.444,889 3.995,890 3.826,891 3.848,892 3.772,893 3.663,894 7.432,895 3.678,896 3.776,897 3.82,898 3.645,899 3.645,900 7.431,901 3.636,902 3.726,903 3.759,904 3.627,905 3.603,906 7.43,907 3.604,908 3.692,909 3.73,910 3.592,911 3.514,912 7.43,913 3.518,914 3.652,915 3.698,916 3.529,917 3.49,918 7.43,919 3.485,920 3.614,921 3.65,922 3.504,923 3.437,924 6.441,925 3.443,926 3.566,927 3.62,928 3.426,929 3.409,930 4.756,931 3.4,932 0.096,933 0.085,934 0.167,935 0.094,936 0.076,937 5.062,938 0.079,939 4.48,940 0.047,941 8.84,942 0.345,943 4.983,944 0.072,945 4.029,946 4.161,947 2.515,948 18.301,949 3.837,950 1.801,951 1.777,952 2.041,953 1.981,954 1.383,955 1.987,956 1.784,957 1.755,958 1.961,959 1.952,960 1.348,961 1.963,962 1.77,963 1.727,964 1.931,965 1.91,966 1.272,967 1.91,968 1.718,969 1.688,970 1.922,971 1.888,972 1.169,973 1.889,974 1.657,975 1.602,976 1.914,977 1.853,978 1.165,979 1.875,980 1.641,981 1.588,982 1.871,983 1.809,984 1.13,985 1.835,986 1.595,987 1.551,988 1.856,989 1.792,990 1.057,991 1.809,992 1.548,993 1.5,994 1.77,995 1.747,996 0.978,997 1.752,998 4.673,1000 6.038,1001 3.045,1002 7.599,1003 5.733,1004 9.274,1005 8.095,1006 11.025,1007 14.219,1008 12.057,1009 4.559,1010 36.238,1011 -6.997,1012 -6.698,1013 62.043,1014 148.598,1015 311.579,1016 499.575,1017 606.504,1018 636.543,1019 644.543,1020 321.232,1021 8.781,1022 178.03,1023 178.03,1024 17,1025 13.674,1026 3.17,1027 3.17,1028 128.163,1029 227,1030 376,1031 0.277,1032 381.631,1033 722.03,1034 922.94,1035 71326,1036 38.311,1037 0.751,1038 0.619,1039 38.311,1040 31.588,1041 23.947,1042 0.452,1043 0.344,1044 17.959,1045 22.773,1046 17.279,1047 14.435,1048 23.947,1049 18.233,1050 22.318,1051 0.286,1052 0.183,1053 22.318,1054 14.246,1055 17.665,1056 0.165,1057 0.095,1058 17.665,1059 10.209,1060 14.933,1061 0.097,1062 0.049,1063 14.933,1064 7.543,1065 11.95,1066 0.056,1067 0.025,1068 11.95,1069 5.385,1070 0.415,1071 152.436,1072 0.177,1073 41.768,1074 0.833,1075 262,1076 904.976,1077 305.288,1078 816.098,1079 1068.37,1080 756,1081 316,1082 753.848,1083 358.522,1084 733.137,1085 1099.7,1086 689,1087 7.959} {0 CHEMBL2332101,1 1.374,2 14.453,3 7.168,4 51.383,5 191.396,6 6.628,8 4.779,9 4.888,10 4.21,11 4.223,12 5.817,13 4.194,14 5.408,15 5.585,16 4.643,17 4.628,18 6.48,19 4.583,20 5.747,21 5.931,22 4.875,23 4.853,24 6.827,25 4.82,26 5.919,27 6.096,28 5.047,29 5.005,30 7.016,31 4.984,32 6.057,33 6.225,34 5.201,35 5.124,36 7.269,37 5.112,38 6.148,39 6.318,40 5.291,41 5.228,42 7.386,43 5.208,44 6.267,45 6.445,46 5.283,47 5.299,48 7.554,49 5.252,50 6.318,51 6.532,52 5.23,53 5.323,54 7.503,55 5.251,56 0.089,57 1.427,58 26.605,59 11.961,60 24.99,61 15.451,62 0.974,63 2.29,64 52.537,65 19.297,66 122.03,67 26.319,68 1.717,69 2.942,70 76.052,71 24.397,72 208.454,73 33.349,74 1.979,75 3.437,76 90.898,77 28.237,78 241.517,79 38.335,80 3.039,81 3.868,82 105.834,83 31.64,84 347.85,85 42.744,86 2.828,87 4.314,88 114.704,89 35.452,90 371.403,91 48.161,92 3.899,93 4.713,94 130.614,95 38.932,96 526.21,97 53.413,98 3.298,99 4.916,100 135.977,101 41.141,102 469.181,103 57.866,104 349,105 80,106 0.198,107 0.411,108 0.664,109 0.815,110 0.867,111 0.887,112 3.992,113 1.049,114 -5.96,115 -5.82,116 -5.41,117 35.4,118 9,119 13,120 1,124 1,125 3,128 6,129 18,130 6,131 17,132 1,133 16,134 3,135 23,136 3,139 10,140 4,141 27,142 1,144 2,145 14,146 11,147 28,148 1,150 3,151 19,152 9,153 29,154 2,156 4,157 27,158 14,159 32,160 2,162 2,163 26,164 8,165 33,166 1,167 3,168 31,169 7,170 34,171 2,172 3,173 30,174 6786,175 34.317,176 34.317,177 34.317,178 34.317,179 34.317,180 32.65,181 36.02,182 20.399,183 34.865,184 26.905,185 26.905,186 26.905,187 26.905,188 26.905,189 24.374,190 42.212,191 9.414,192 27.798,193 5.446,194 3.964,195 2.207,196 1.162,197 0.803,198 0.662,199 4.662,200 1538,201 7,203 229.703,205 154.211,208 452.674,211 1.967,212 120.853,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 119,221 766,222 5.062,223 4.48,224 8.84,225 4.983,226 4.029,227 4.161,228 2.515,229 18.301,230 3.837,231 4.655,232 3.989,233 7.73,234 4.543,235 3.579,236 3.829,237 2.443,238 14.412,239 3.446,240 4.187,241 3.76,242 6.874,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.734,250 6.749,251 3.678,252 2.715,253 3.273,254 2.443,255 10.11,256 2.646,257 3.853,258 3.683,259 6.109,260 3.658,261 2.678,262 2.986,263 2.443,264 8.526,265 2.563,266 3.703,267 3.68,268 5.838,269 3.414,270 2.456,271 2.867,272 1.739,273 7.752,274 2.337,275 3.656,276 3.565,277 5.513,278 3.347,279 2.371,280 2.826,281 1.066,282 6.693,283 2.292,284 3.495,285 3.323,286 5.321,287 3.235,288 2.243,289 2.61,290 0.91,291 6.389,292 2.209,293 3.423,294 3.221,295 5.153,296 3.091,297 2.114,298 2.551,299 0.38,300 5.864,301 2.039,302 3.29,303 2.848,304 5.036,305 3.056,306 2.058,307 2.323,308 0.286,309 5.593,310 2.02,311 2.902,312 2.46,313 4.934,314 2.804,315 1.817,316 1.89,317 0.286,318 4.992,319 1.79,320 2.881,321 2.271,322 4.842,323 2.684,324 1.695,325 1.853,326 0.286,327 4.766,328 1.665,329 2.787,330 2.147,331 4.541,332 2.583,333 1.605,334 1.781,335 0.286,336 4.078,337 1.574,338 2.753,339 1.931,340 4.035,341 2.525,342 1.572,343 1.699,345 3.503,346 1.462,347 2.625,348 1.829,349 3.987,350 2.366,351 1.404,352 1.616,353 3.076,354 1.332,355 24.333,356 0.459,357 1.725,358 0.033,359 43.75,360 0.825,361 11.5,362 0.217,363 32.25,364 0.608,365 97.742,366 1.844,367 65.067,368 0.576,369 52.345,370 0.988,371 7.437,372 0.14,373 17.51,374 0.33,375 0.281,376 0.062,377 0.288,378 0.73,379 1.472,380 0.89,381 1.442,382 0.623,383 1.236,384 0.652,385 1.22,386 0.776,387 1.197,388 0.49,389 1.04,390 1.141,391 1.053,392 0.937,393 1.027,394 0.885,395 0.945,396 1.337,397 1.074,398 1.005,399 1.04,400 1.113,401 0.956,402 1.379,403 0.99,404 1.032,405 0.964,406 1.258,407 0.921,408 1.264,409 1.122,410 1.009,411 1.092,412 1.192,413 1.003,414 1.318,415 1.084,416 1.163,417 1.077,418 1.338,419 1.082,420 1.186,421 1.001,422 1.042,423 0.992,424 1.168,425 0.983,426 14,427 0.74,428 8.222,429 6.903,430 5.51,431 4.697,432 3.754,433 2.542,434 1.812,435 1.164,436 37752,437 97532,438 1.878,439 53.1,440 36,441 5,443 1,444 9,445 6,446 3,447 1.88,448 1.687,449 3.61,450 -0.4,451 155.284,452 1.374,453 2.856,454 4.613,455 5.658,456 6.017,457 6.158,458 3.218,459 5.539,460 5.683,461 3.845,462 5298.78,463 10.234,464 101439,465 770.68,466 1.794,467 5.594,468 0.255,469 0.008,470 0.103,471 0.07,472 0.047,473 0.035,474 0.026,475 0.018,476 0.013,477 0.01,478 0.584,479 0.17,480 0.5,481 2.408,482 312.375,483 -0.021,484 -0.103,485 0.039,486 -0.088,487 -0.043,488 -0.02,489 0.223,490 -0.058,491 0.19,492 -0.043,493 0.154,494 0.052,495 0.03,496 0.023,497 0.094,498 0.034,499 -0.007,500 0.073,501 -0.059,502 -0.004,503 0.049,504 0.009,505 -0.086,506 0.048,507 0.026,508 0.066,509 0.049,510 0.067,511 -0.035,512 0.064,513 0.035,514 -0.047,515 0.048,516 -0.039,517 0.02,518 0.002,519 0.031,520 -0.04,521 -0.095,522 -0.055,523 0.02,524 -0.098,525 -0.024,526 0.005,527 -0.014,528 0.005,529 0.021,530 -0.001,531 3.838,532 6.763,533 0.245,534 76.57,535 1.007,536 1.134,537 4.734,538 22.407,539 0.608,540 4.025,541 4.394,542 4.7,543 5.056,544 5.38,545 5.704,546 5.956,547 6.18,548 6.339,549 6.43,550 8.067,551 0.576,552 749,553 4.025,554 5.602,555 6.475,556 7.412,557 8.341,558 9.306,559 10.265,560 11.246,561 12.222,562 13.212,569 113,570 8,572 55,573 115,574 40,578 3,579 3,580 6,581 9,582 5,583 17,584 10,585 30,586 4,587 8,588 6,589 1,591 9,592 60,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 9,617 53,618 1,619 13,620 6,621 5,622 3,623 11.5,624 1,625 6,627 6,628 31.417,629 22.7,630 12.049,631 7.911,632 0.66,633 1.075,634 0.859,635 16.194,636 9.513,637 4.159,638 4.605,639 4.934,640 5.328,641 5.707,642 6.1,643 6.413,644 6.682,645 6.908,646 7.079,647 1,648 99,649 20.618,650 9.546,651 8.027,652 37.553,653 30.966,654 2.527,655 133.917,656 694.495,657 174.557,659 259.552,660 174.557,661 954.047,663 79.427,664 32.949,665 52.16,666 194.018,667 75.556,669 694.495,670 694.495,671 174.557,672 259.552,673 588.555,674 322.809,675 42.683,677 112.376,678 52.705,679 9.476,680 694.495,681 259.552,682 174.557,683 694.495,684 85.654,685 88.903,686 259.552,687 694.495,688 259.552,689 174.557,690 0.577,691 0.335,692 0.181,693 0.108,694 32,695 20,696 0.2,697 23,698 2,699 1.308,700 4.948,701 641.076,702 0.308,703 13,704 301.58,705 44.655,706 19.22,707 9.744,708 259.552,711 42.683,712 1128.6,713 63,714 80.655,715 1.562,717 -3.978,718 113.763,719 128.178,720 0.201,721 0.419,722 0.676,723 0.83,724 0.882,725 0.903,726 5.481,727 2.243,728 6.544,729 6.693,730 5.081,731 5.293,732 4.13,733 7.535,734 5.007,735 6.691,736 2.114,737 8.229,738 6.389,739 5.056,740 5.352,741 3.764,742 9.13,743 4.941,744 8.044,745 2.058,746 10.051,747 5.864,748 6.889,749 7.272,750 5.554,751 12.355,752 6.723,753 9.435,754 1.817,755 11.962,756 5.593,757 7.706,758 8.111,759 5.89,760 14.843,761 7.493,762 10.869,763 1.695,764 13.935,765 4.992,766 9.145,767 9.62,768 7.18,769 17.777,770 8.883,771 12.334,772 1.605,773 15.955,774 4.766,775 10.303,776 10.775,777 7.807,778 20.544,779 9.992,780 13.824,781 1.572,782 18.008,783 4.078,784 11.656,785 12.174,786 8.894,787 23.431,788 11.296,789 4.029,790 1.404,791 20.087,792 3.503,793 12.944,794 13.459,795 9.658,796 26.283,797 12.533,798 3.579,799 18.301,800 22.186,801 3.076,802 14.291,803 14.837,804 10.651,805 29.169,806 13.831,807 3.043,808 14.412,809 24.301,810 4.161,811 15.627,812 16.181,813 11.483,814 32.05,815 15.118,816 2.715,817 11.086,818 26.428,819 3.829,820 16.984,821 17.561,822 12.43,823 34.943,824 16.425,825 2.678,826 10.11,827 28.564,828 3.409,829 18.341,830 18.933,831 13.296,832 37.836,833 17.733,834 2.456,835 8.526,836 30.708,837 3.273,838 19.707,839 20.322,840 14.221,841 40.733,842 19.049,843 2.371,844 7.752,845 32.857,846 2.986,847 21.075,848 21.709,849 15.104,850 43.632,851 20.368,852 39119,853 63281,854 33.402,855 68.75,856 82.951,857 87.057,858 90.939,859 81.974,860 81.887,861 91.143,862 35.05,863 253.353,864 79.074,865 6.062,866 6.435,867 8.793,868 6.081,869 6.029,870 6.764,871 4.309,872 27.96,873 5.837,874 40.415,875 1.508,876 1.583,877 1.653,878 1.49,879 1.489,880 1.657,881 0.637,882 4.606,883 1.438,884 4.102,885 4.113,886 4.05,887 3.984,888 7.444,889 3.996,890 3.827,891 3.849,892 3.772,893 3.663,894 7.432,895 3.679,896 3.782,897 3.833,898 3.647,899 3.654,900 7.431,901 3.641,902 3.739,903 3.785,904 3.631,905 3.613,906 7.43,907 3.609,908 3.707,909 3.747,910 3.592,911 3.574,912 7.43,913 3.567,914 3.691,915 3.725,916 3.576,917 3.513,918 7.43,919 3.517,920 3.615,921 3.65,922 3.506,923 3.437,924 6.442,925 3.443,926 3.566,927 3.62,928 3.426,929 3.409,930 4.757,931 3.4,932 0.092,933 0.081,934 0.161,935 0.091,936 0.073,937 5.062,938 0.076,939 4.48,940 0.046,941 8.84,942 0.333,943 4.983,944 0.07,945 4.029,946 4.161,947 2.515,948 18.301,949 3.837,950 1.803,951 1.779,952 2.041,953 1.983,954 1.383,955 1.987,956 1.787,957 1.756,958 2.007,959 1.954,960 1.349,961 1.97,962 1.773,963 1.727,964 1.957,965 1.924,966 1.32,967 1.943,968 1.736,969 1.692,970 1.922,971 1.892,972 1.268,973 1.896,974 1.713,975 1.67,976 1.914,977 1.88,978 1.168,979 1.887,980 1.65,981 1.595,982 1.878,983 1.832,984 1.13,985 1.853,986 1.598,987 1.558,988 1.856,989 1.792,990 1.058,991 1.809,992 1.551,993 1.501,994 1.772,995 1.747,996 0.978,997 1.754,998 4.71,1000 6.066,1001 3.045,1002 7.619,1003 5.733,1004 9.287,1005 8.095,1006 11.034,1007 14.5,1008 12.16,1009 6.202,1010 36.525,1011 -7.002,1012 -6.706,1013 65.096,1014 155.284,1015 322.704,1016 521.235,1017 639.357,1018 679.886,1019 695.886,1020 343.663,1021 8.853,1022 178.03,1023 178.03,1024 17,1025 13.68,1026 3.17,1027 3.17,1028 136.626,1029 246,1030 396,1031 0.273,1032 400.816,1033 756.63,1034 969.751,1035 78515,1036 39.725,1037 0.75,1038 0.623,1039 39.725,1040 33.003,1041 24.947,1042 0.454,1043 0.35,1044 18.959,1045 23.773,1046 18.259,1047 15.268,1048 24.947,1049 19.233,1050 23.025,1051 0.288,1052 0.187,1053 23.025,1054 14.953,1055 18.184,1056 0.167,1057 0.099,1058 18.184,1059 10.739,1060 15.183,1061 0.097,1062 0.05,1063 15.183,1064 7.858,1065 12.311,1066 0.057,1067 0.026,1068 12.311,1069 5.597,1070 0.41,1071 158.436,1072 0.173,1073 43.171,1074 0.816,1075 270,1076 912.976,1077 313.288,1078 824.421,1079 1079.89,1080 764,1081 324,1082 761.848,1083 366.522,1084 741.461,1085 1111.24,1086 697,1087 8.071} {0 CHEMBL2332102,1 1.389,2 13.647,3 6.262,4 39.214,5 182.168,6 6.738,8 4.73,9 4.835,10 4.175,11 4.17,12 5.789,13 4.147,14 5.356,15 5.529,16 4.625,17 4.578,18 6.452,19 4.545,20 5.693,21 5.863,22 4.868,23 4.811,24 6.82,25 4.791,26 5.893,27 6.065,28 5.023,29 4.965,30 7.015,31 4.953,32 6.006,33 6.166,34 5.186,35 5.098,36 7.229,37 5.091,38 6.127,39 6.292,40 5.296,41 5.228,42 7.374,43 5.209,44 6.284,45 6.466,46 5.255,47 5.295,48 7.569,49 5.24,50 6.301,51 6.528,52 5.175,53 5.274,54 7.491,55 5.195,56 0.115,57 1.351,58 24.867,59 11.283,60 27.332,61 14.435,62 1.012,63 2.169,64 49.584,65 18.209,66 126.958,67 24.633,68 1.71,69 2.804,70 71.691,71 23.127,72 206.952,73 31.152,74 2.227,75 3.3,76 88.847,77 26.956,78 269.571,79 36.157,80 3.014,81 3.734,82 99.778,83 30.516,84 346.312,85 40.669,86 2.776,87 4.295,88 111.001,89 35.345,90 370.069,91 47.615,92 4.149,93 4.743,94 132.59,95 39.27,96 546.617,97 53.923,98 3.446,99 4.746,100 134.238,101 39.892,102 494.436,103 56.676,104 369,105 79,106 0.202,107 0.425,108 0.69,109 0.849,110 0.878,111 0.881,112 3.955,113 1.025,114 -5.62,115 -5.49,116 -5.12,117 35.5,118 10,119 9,120 2,124 1,125 3,128 6,129 16,130 6,131 17,132 1,133 14,134 3,135 25,136 3,139 8,140 4,141 25,142 1,144 2,145 13,146 11,147 26,148 1,150 3,151 19,152 9,153 29,154 2,156 5,157 30,158 14,159 31,160 2,162 1,163 25,164 8,165 32,166 1,167 2,168 29,169 7,170 31,171 2,172 2,173 23,174 6034,175 32.533,176 32.533,177 32.533,178 32.533,179 32.533,180 30.89,181 37.233,182 18.892,183 33.08,184 25.897,185 25.897,186 25.897,187 25.897,188 25.897,189 23.382,190 44.354,191 8.694,192 26.788,193 5.353,194 3.818,195 1.998,196 0.907,197 0.706,198 0.687,199 4.622,200 1400,201 6.928,203 217.094,205 145.69,208 428.502,211 1.825,212 119.138,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,219 0.48,220 115,221 696,222 5.062,223 4.482,224 8.841,225 4.984,226 4.029,227 4.162,228 2.515,229 18.302,230 3.837,231 4.655,232 3.989,233 7.73,234 4.543,235 3.579,236 3.83,237 2.443,238 14.412,239 3.446,240 4.187,241 3.798,242 6.875,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.753,250 6.75,251 3.704,252 2.742,253 3.274,254 2.443,255 10.118,256 2.646,257 3.904,258 3.701,259 6.11,260 3.67,261 2.68,262 3.062,263 2.443,264 8.537,265 2.626,266 3.76,267 3.68,268 5.839,269 3.549,270 2.565,271 2.906,272 1.739,273 7.761,274 2.498,275 3.701,276 3.568,277 5.745,278 3.414,279 2.456,280 2.865,281 1.066,282 7.41,283 2.336,284 3.553,285 3.343,286 5.503,287 3.286,288 2.298,289 2.671,290 0.91,291 6.61,292 2.248,293 3.424,294 3.221,295 5.29,296 3.104,297 2.137,298 2.554,299 0.38,300 6.207,301 2.044,302 3.295,303 2.848,304 5.15,305 3.057,306 2.059,307 2.327,308 0.286,309 5.61,310 2.021,311 2.903,312 2.46,313 4.935,314 2.804,315 1.818,316 1.891,317 0.286,318 5,319 1.79,320 2.881,321 2.271,322 4.844,323 2.684,324 1.696,325 1.853,326 0.286,327 4.793,328 1.664,329 2.788,330 2.147,331 4.541,332 2.532,333 1.596,334 1.781,335 0.286,336 4.123,337 1.467,338 2.753,339 1.937,340 4.17,341 2.379,342 1.429,343 1.699,345 3.503,346 1.341,347 2.394,348 1.829,349 3.991,350 2.229,351 1.234,352 1.353,353 3.036,354 1.225,355 23.333,356 0.458,357 1.852,358 0.036,359 42.75,360 0.838,361 11.5,362 0.225,363 31.25,364 0.613,365 93.153,366 1.827,367 62.467,368 0.584,369 51.611,370 1.012,371 7.411,372 0.145,373 16.409,374 0.322,375 0.314,376 0.064,377 0.321,378 0.733,379 1.47,380 0.871,381 1.439,382 0.632,383 1.224,384 0.654,385 1.183,386 0.735,387 1.158,388 0.494,389 0.993,390 1.151,391 1.11,392 0.95,393 1.081,394 0.884,395 0.981,396 1.417,397 1.02,398 1.042,399 0.988,400 1.186,401 0.93,402 1.319,403 0.997,404 1.021,405 0.972,406 1.199,407 0.928,408 1.164,409 1.173,410 0.991,411 1.145,412 1.092,413 1.041,414 1.276,415 1.088,416 1.185,417 1.087,418 1.255,419 1.109,420 1.094,421 0.949,422 0.981,423 0.941,424 1.122,425 0.934,426 14.5,427 0.65,428 8.667,429 6.778,430 5.43,431 4.894,432 3.769,433 2.604,434 1.707,435 1.07,436 33406,437 90434,438 1.863,439 52.3,440 33,441 5,443 1,444 8,445 6,446 3,447 1.871,448 1.659,449 3.522,450 -0.387,451 148.598,452 1.389,453 2.923,454 4.744,455 5.834,456 6.035,457 6.054,458 3.127,459 5.437,460 5.63,461 3.77,462 4806.74,463 10.125,464 88897.4,465 721.337,466 1.813,467 5.527,468 0.274,469 0.008,470 0.11,471 0.069,472 0.048,473 0.037,474 0.025,475 0.019,476 0.013,477 0.01,478 0.613,479 0.17,480 0.5,481 2.27,482 296.442,483 -0.025,484 -0.109,485 0.039,486 -0.092,487 -0.052,488 -0.022,489 0.222,490 -0.026,491 0.223,492 -0.008,493 0.153,494 0.092,495 0.021,496 -0.02,497 0.075,498 -0.008,499 -0.006,500 0.039,501 -0.104,502 0.036,503 0.014,504 0.045,505 -0.119,506 0.058,507 0.024,508 0.075,509 0.042,510 0.074,511 -0.036,512 0.064,513 0.044,514 -0.082,515 0.041,516 -0.073,517 0.031,518 -0.025,519 0.01,520 -0.058,521 -0.134,522 -0.076,523 0.007,524 -0.132,525 -0.005,526 0.028,527 0.032,528 0.032,529 0.032,530 0.04,531 3.848,532 6.672,533 0.255,534 68.541,535 1.009,536 1.134,537 4.389,538 19.261,539 0.61,540 3.989,541 4.382,542 4.691,543 5.037,544 5.375,545 5.707,546 5.945,547 6.17,548 6.317,549 6.404,550 7.71,551 0.58,552 720.94,553 3.989,554 5.58,555 6.46,556 7.402,557 8.336,558 9.304,559 10.266,560 11.25,561 12.227,562 13.218,569 107,570 8,572 53,573 109,574 38,578 3,579 3,580 6,581 10,582 5,583 13,584 10,585 28,586 5,587 8,588 6,589 1,591 9,592 56,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 10,617 51,618 1,619 9,620 6,621 6,622 3,623 12.1,624 1,625 6,627 6,628 30.75,629 22.033,630 11.41,631 7.286,632 0.671,633 1.076,634 0.854,635 14.55,636 9.452,637 4.127,638 4.595,639 4.934,640 5.308,641 5.7,642 6.1,643 6.41,644 6.678,645 6.892,646 7.064,647 1,648 98,649 19.846,650 9.281,651 8.074,652 35.861,653 29.651,654 2.574,655 131.25,656 647.411,657 173.244,659 259.552,660 173.244,661 906.963,663 88.252,664 22.811,665 52.16,666 194.018,667 75.556,669 647.411,670 647.411,671 173.244,672 259.552,673 541.471,674 322.809,675 42.683,677 111.063,678 52.705,679 9.476,680 647.411,681 259.552,682 173.244,683 647.411,684 75.515,685 97.728,686 259.552,687 647.411,688 259.552,689 173.244,690 0.588,691 0.343,692 0.179,693 0.109,694 33,695 21,696 0.183,697 20,698 2,699 1.308,700 4.766,701 615.58,702 0.308,703 13,704 285.294,705 42.67,706 17.39,707 8.738,708 259.552,711 42.683,712 1080.21,713 61,714 80.155,715 1.555,717 -4.109,718 107.996,719 121.348,720 0.206,721 0.434,722 0.704,723 0.865,724 0.895,725 0.898,726 5.464,727 2.298,728 6.544,729 7.41,730 5.069,731 5.283,732 4.13,733 7.545,734 4.993,735 6.688,736 2.137,737 8.24,738 6.61,739 5.094,740 5.38,741 3.764,742 9.144,743 4.983,744 8.049,745 2.059,746 10.067,747 6.207,748 6.895,749 7.279,750 5.554,751 12.363,752 6.731,753 9.446,754 1.818,755 11.98,756 5.61,757 7.732,758 8.135,759 5.89,760 14.848,761 7.526,762 10.883,763 1.696,764 13.952,765 5,766 9.158,767 9.635,768 7.18,769 17.78,770 8.899,771 12.349,772 1.596,773 15.969,774 4.793,775 10.32,776 10.794,777 7.807,778 20.546,779 10.014,780 13.839,781 1.429,782 18.019,783 4.123,784 11.667,785 12.189,786 8.894,787 23.432,788 11.31,789 4.029,790 1.234,791 20.096,792 3.503,793 12.954,794 13.474,795 9.658,796 26.284,797 12.547,798 3.579,799 18.302,800 22.193,801 3.036,802 14.298,803 14.849,804 10.651,805 29.17,806 13.841,807 3.043,808 14.412,809 24.306,810 4.162,811 15.633,812 16.191,813 11.483,814 32.051,815 15.126,816 2.742,817 11.086,818 26.431,819 3.83,820 16.988,821 17.57,822 12.43,823 34.943,824 16.431,825 2.68,826 10.118,827 28.566,828 3.409,829 18.345,830 18.941,831 13.296,832 37.837,833 17.738,834 2.565,835 8.537,836 30.71,837 3.274,838 19.71,839 20.328,840 14.221,841 40.734,842 19.053,843 2.456,844 7.761,845 32.859,846 3.062,847 21.078,848 21.715,849 15.104,850 43.633,851 20.371,852 34672,853 57391,854 31.728,855 65.228,856 81.307,857 85.561,858 88.775,859 80.16,860 80.073,861 89.318,862 35.05,863 252.574,864 77.252,865 6.062,866 6.436,867 8.794,868 6.079,869 6.029,870 6.764,871 4.309,872 27.962,873 5.837,874 40.497,875 1.534,876 1.614,877 1.675,878 1.512,879 1.511,880 1.685,881 0.661,882 4.766,883 1.458,884 4.101,885 4.112,886 4.05,887 3.984,888 7.444,889 3.995,890 3.828,891 3.849,892 3.773,893 3.663,894 7.432,895 3.68,896 3.777,897 3.823,898 3.646,899 3.647,900 7.431,901 3.637,902 3.728,903 3.76,904 3.628,905 3.605,906 7.43,907 3.605,908 3.693,909 3.732,910 3.592,911 3.52,912 7.43,913 3.521,914 3.666,915 3.703,916 3.557,917 3.504,918 7.429,919 3.506,920 3.614,921 3.65,922 3.506,923 3.437,924 6.441,925 3.443,926 3.566,927 3.62,928 3.426,929 3.409,930 4.757,931 3.4,932 0.096,933 0.085,934 0.167,935 0.094,936 0.076,937 5.062,938 0.079,939 4.482,940 0.047,941 8.841,942 0.345,943 4.984,944 0.072,945 4.029,946 4.162,947 2.515,948 18.302,949 3.837,950 1.802,951 1.779,952 2.041,953 1.982,954 1.383,955 1.987,956 1.786,957 1.756,958 1.961,959 1.953,960 1.348,961 1.964,962 1.771,963 1.727,964 1.929,965 1.913,966 1.272,967 1.912,968 1.719,969 1.689,970 1.922,971 1.888,972 1.168,973 1.89,974 1.663,975 1.612,976 1.913,977 1.856,978 1.13,979 1.876,980 1.644,981 1.592,982 1.869,983 1.808,984 1.109,985 1.832,986 1.594,987 1.552,988 1.856,989 1.792,990 1.057,991 1.809,992 1.548,993 1.499,994 1.769,995 1.746,996 0.978,997 1.751,998 4.673,1000 6.047,1001 3.045,1002 7.614,1003 5.733,1004 9.29,1005 8.095,1006 11.04,1007 15.565,1008 12.07,1009 4.292,1010 36.261,1011 -7.803,1012 -6.736,1013 62.043,1014 148.598,1015 312.783,1016 507.591,1017 624.278,1018 645.788,1019 647.788,1020 324.141,1021 8.781,1022 178.03,1023 178.03,1024 17,1025 13.685,1026 3.17,1027 3.17,1028 128.162,1029 226,1030 376,1031 0.279,1032 381.631,1033 722.03,1034 922.94,1035 71089,1036 38.474,1037 0.754,1038 0.623,1039 38.474,1040 31.752,1041 23.82,1042 0.449,1043 0.342,1044 17.841,1045 22.653,1046 17.1,1047 14.303,1048 23.82,1049 18.115,1050 22.646,1051 0.287,1052 0.185,1053 22.646,1054 14.598,1055 17.995,1056 0.167,1057 0.095,1058 17.995,1059 10.213,1060 14.53,1061 0.095,1062 0.048,1063 14.53,1064 7.384,1065 11.994,1066 0.056,1067 0.025,1068 11.994,1069 5.416,1070 0.418,1071 151.672,1072 0.178,1073 41.722,1074 0.84,1075 264,1076 906.976,1077 307.288,1078 818.949,1079 1072.31,1080 758,1081 319,1082 757.848,1083 362.187,1084 738.645,1085 1107.4,1086 693,1087 7.886} {0 CHEMBL2332103,1 1.361,2 15.582,3 8.081,4 65.296,5 200.598,6 6.53,8 4.827,9 4.938,10 4.245,11 4.274,12 5.848,13 4.239,14 5.457,15 5.638,16 4.668,17 4.679,18 6.508,19 4.626,20 5.798,21 5.991,22 4.896,23 4.9,24 6.853,25 4.857,26 5.963,27 6.147,28 5.065,29 5.045,30 7.038,31 5.015,32 6.095,33 6.271,34 5.216,35 5.16,36 7.286,37 5.14,38 6.183,39 6.36,40 5.305,41 5.261,42 7.399,43 5.233,44 6.298,45 6.482,46 5.304,47 5.327,48 7.569,49 5.276,50 6.346,51 6.561,52 5.253,53 5.344,54 7.531,55 5.272,56 0.066,57 1.504,58 28.322,59 12.64,60 23.135,61 16.463,62 0.942,63 2.415,64 55.453,65 20.411,66 119.849,67 28.006,68 1.674,69 3.097,70 80.168,71 25.799,72 205.477,73 35.622,74 1.912,75 3.592,76 95.109,77 29.63,78 235.534,79 40.644,80 2.971,81 4.023,82 110.132,83 33.029,84 340.628,85 45.084,86 2.748,87 4.468,88 119.112,89 36.834,90 363.82,91 50.5,92 3.783,93 4.858,94 134.879,95 40.21,96 515.343,97 55.643,98 3.263,99 5.022,100 140.07,101 41.955,102 468.493,103 59.202,104 355,105 82,106 0.194,107 0.399,108 0.647,109 0.796,110 0.843,111 0.853,112 4.028,113 1.065,114 -6.3,115 -6.14,116 -5.7,117 35.3,118 9,119 15,120 1,124 1,125 3,128 6,129 20,130 6,131 17,132 1,133 18,134 3,135 23,136 3,139 12,140 4,141 27,142 1,144 2,145 16,146 11,147 28,148 1,150 3,151 21,152 9,153 29,154 2,156 4,157 28,158 14,159 34,160 2,162 2,163 26,164 8,165 35,166 1,167 3,168 31,169 7,170 34,171 2,172 3,173 30,174 7731,175 35.732,176 35.732,177 35.732,178 35.732,179 35.732,180 34.064,181 36.02,182 21.399,183 36.279,184 27.905,185 27.905,186 27.905,187 27.905,188 27.905,189 25.374,190 42.212,191 9.914,192 28.798,193 5.534,194 4.094,195 2.358,196 1.314,197 0.981,198 0.914,199 4.699,200 1720,201 7.141,203 242.854,205 163.127,208 477.986,211 2.162,212 122.354,213 0.25,214 0.33,215 0.33,216 0.7,217 0.17,219 0.4,220 123,221 857,222 5.062,223 4.48,224 8.84,225 4.983,226 4.029,227 4.161,228 2.515,229 18.301,230 3.837,231 4.655,232 3.989,233 7.73,234 4.543,235 3.579,236 3.829,237 2.443,238 14.412,239 3.446,240 4.187,241 3.76,242 6.874,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.734,250 6.749,251 3.678,252 2.715,253 3.273,254 2.443,255 10.11,256 2.646,257 3.853,258 3.683,259 6.109,260 3.658,261 2.678,262 2.986,263 2.443,264 8.526,265 2.563,266 3.703,267 3.68,268 5.838,269 3.414,270 2.456,271 2.867,272 1.739,273 7.752,274 2.337,275 3.656,276 3.565,277 5.513,278 3.348,279 2.371,280 2.826,281 1.066,282 6.693,283 2.293,284 3.495,285 3.323,286 5.321,287 3.236,288 2.244,289 2.61,290 0.91,291 6.389,292 2.21,293 3.423,294 3.221,295 5.153,296 3.092,297 2.115,298 2.551,299 0.38,300 5.865,301 2.039,302 3.29,303 2.848,304 5.036,305 3.056,306 2.058,307 2.323,308 0.286,309 5.593,310 2.02,311 2.903,312 2.46,313 4.934,314 2.804,315 1.818,316 1.891,317 0.286,318 4.992,319 1.791,320 2.881,321 2.271,322 4.842,323 2.777,324 1.778,325 1.853,326 0.286,327 4.766,328 1.773,329 2.8,330 2.147,331 4.541,332 2.68,333 1.689,334 1.798,335 0.286,336 4.08,337 1.66,338 2.787,339 1.931,340 4.038,341 2.529,342 1.592,343 1.78,345 3.507,346 1.464,347 2.752,348 1.829,349 3.988,350 2.371,351 1.414,352 1.697,353 3.503,354 1.336,355 25.333,356 0.461,357 1.725,358 0.031,359 44.75,360 0.814,361 11.5,362 0.209,363 33.25,364 0.605,365 103.214,366 1.877,367 67.667,368 0.569,369 53.231,370 0.968,371 7.437,372 0.135,373 18.51,374 0.337,375 0.27,376 0.059,377 0.276,378 0.727,379 1.473,380 0.908,381 1.444,382 0.621,383 1.247,384 0.648,385 1.234,386 0.799,387 1.213,388 0.487,389 1.063,390 1.126,391 1.05,392 0.933,393 1.025,394 0.874,395 0.947,396 1.329,397 1.07,398 1,399 1.038,400 1.107,401 0.956,402 1.378,403 0.991,404 1.028,405 0.965,406 1.258,407 0.923,408 1.269,409 1.118,410 1.008,411 1.088,412 1.201,413 1.001,414 1.322,415 1.086,416 1.144,417 1.076,418 1.347,419 1.07,420 1.258,421 0.992,422 1.052,423 0.979,424 1.237,425 0.97,426 14,427 0.809,428 8.222,429 6.903,430 5.51,431 4.697,432 3.795,433 2.573,434 1.812,435 1.204,436 42774,437 105714,438 1.882,439 53.8,440 40,441 5,443 1,444 9,445 6,446 3,447 1.887,448 1.697,449 3.701,450 -0.413,451 161.9,452 1.361,453 2.801,454 4.537,455 5.581,456 5.913,457 5.981,458 3.32,459 5.622,460 5.734,461 3.941,462 5852.05,463 10.334,464 115823,465 820.483,466 1.778,467 5.652,468 0.246,469 0.008,470 0.1,471 0.068,472 0.046,473 0.034,474 0.025,475 0.018,476 0.013,477 0.01,478 0.569,479 0.17,480 0.5,481 2.498,482 328.784,483 -0.018,484 -0.098,485 0.038,486 -0.083,487 -0.04,488 -0.019,489 0.225,490 -0.068,491 0.175,492 -0.054,493 0.155,494 0.035,495 0.043,496 0.022,497 0.101,498 0.033,499 0.002,500 0.074,501 -0.045,502 -0.003,503 0.058,504 0.01,505 -0.075,506 0.051,507 0.041,508 0.064,509 0.059,510 0.065,511 -0.023,512 0.066,513 0.048,514 -0.045,515 0.058,516 -0.036,517 0.026,518 0.007,519 0.051,520 -0.044,521 -0.068,522 -0.055,523 0.036,524 -0.085,525 -0.029,526 0.011,527 -0.008,528 0.011,529 0.021,530 0.007,531 3.84,532 6.865,533 0.236,534 86.235,535 1.004,536 1.135,537 5.072,538 25.721,539 0.607,540 4.06,541 4.419,542 4.718,543 5.069,544 5.389,545 5.71,546 5.964,547 6.186,548 6.346,549 6.446,550 8.506,551 0.573,552 777.06,553 4.06,554 5.631,555 6.5,556 7.431,557 8.356,558 9.317,559 10.274,560 11.253,561 12.227,562 13.216,569 119,570 8,572 57,573 121,574 42,578 3,579 3,580 6,581 9,582 5,583 19,584 10,585 32,586 4,587 8,588 6,589 1,591 9,592 64,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 9,617 55,618 1,619 15,620 6,621 5,622 3,623 10.9,624 1,625 6,627 6,628 32.417,629 23.7,630 12.549,631 8.411,632 0.65,633 1.073,634 0.861,635 17.479,636 9.57,637 4.19,638 4.625,639 4.949,640 5.338,641 5.714,642 6.105,643 6.42,644 6.687,645 6.912,646 7.088,647 1,648 101,649 21.387,650 9.844,651 7.989,652 39.186,653 32.299,654 2.489,655 136.917,656 741.579,657 179.626,659 259.552,660 179.626,661 1001.13,663 79.427,664 38.018,665 52.16,666 194.018,667 75.556,669 741.579,670 741.579,671 179.626,672 259.552,673 635.64,674 322.809,675 42.683,677 117.445,678 52.705,679 9.476,680 741.579,681 259.552,682 179.626,683 741.579,684 90.723,685 88.903,686 259.552,687 741.579,688 259.552,689 179.626,690 0.574,691 0.331,692 0.179,693 0.106,694 32,695 20,696 0.207,697 25,698 2,699 1.308,700 5.122,701 667.152,702 0.308,703 13,704 315.975,705 46.641,706 20.612,707 10.613,708 259.552,711 42.683,712 1180.76,713 65,714 81.075,715 1.566,717 -3.943,718 119.53,719 135.009,720 0.197,721 0.406,722 0.658,723 0.809,724 0.858,725 0.867,726 5.505,727 2.244,728 6.561,729 6.693,730 5.106,731 5.313,732 4.13,733 7.544,734 5.033,735 6.708,736 2.115,737 8.24,738 6.389,739 5.056,740 5.352,741 3.764,742 9.13,743 4.941,744 8.056,745 2.058,746 10.057,747 5.865,748 6.901,749 7.28,750 5.554,751 12.356,752 6.738,753 9.444,754 1.818,755 11.965,756 5.593,757 7.706,758 8.111,759 5.89,760 14.843,761 7.493,762 10.875,763 1.778,764 13.937,765 4.992,766 9.149,767 9.623,768 7.18,769 17.777,770 8.888,771 12.337,772 1.689,773 15.955,774 4.766,775 10.303,776 10.775,777 7.807,778 20.544,779 9.992,780 13.826,781 1.592,782 18.008,783 4.08,784 11.658,785 12.174,786 8.894,787 23.431,788 11.298,789 4.029,790 1.414,791 20.087,792 3.507,793 12.944,794 13.459,795 9.658,796 26.283,797 12.533,798 3.579,799 18.301,800 22.186,801 3.503,802 14.291,803 14.837,804 10.651,805 29.169,806 13.832,807 3.043,808 14.412,809 24.301,810 4.161,811 15.627,812 16.181,813 11.483,814 32.05,815 15.118,816 2.715,817 11.086,818 26.428,819 3.829,820 16.984,821 17.561,822 12.43,823 34.943,824 16.425,825 2.678,826 10.11,827 28.564,828 3.409,829 18.341,830 18.933,831 13.296,832 37.836,833 17.733,834 2.456,835 8.526,836 30.708,837 3.273,838 19.707,839 20.322,840 14.221,841 40.733,842 19.049,843 2.371,844 7.752,845 32.857,846 2.986,847 21.075,848 21.709,849 15.104,850 43.632,851 20.368,852 44235,853 70045,854 34.789,855 72.273,856 85.446,857 89.584,858 93.426,859 84.514,860 84.419,861 93.673,862 35.05,863 258.429,864 81.605,865 6.062,866 6.435,867 8.793,868 6.082,869 6.029,870 6.764,871 4.309,872 27.96,873 5.837,874 41.508,875 1.499,876 1.572,877 1.639,878 1.483,879 1.481,880 1.643,881 0.615,882 4.534,883 1.432,884 4.103,885 4.114,886 4.05,887 3.985,888 7.444,889 3.996,890 3.828,891 3.855,892 3.772,893 3.673,894 7.432,895 3.681,896 3.795,897 3.847,898 3.651,899 3.663,900 7.431,901 3.654,902 3.756,903 3.802,904 3.636,905 3.627,906 7.43,907 3.618,908 3.716,909 3.75,910 3.601,911 3.592,912 7.43,913 3.591,914 3.692,915 3.727,916 3.589,917 3.513,918 7.43,919 3.518,920 3.615,921 3.65,922 3.507,923 3.437,924 6.442,925 3.443,926 3.573,927 3.626,928 3.432,929 3.41,930 4.757,931 3.402,932 0.089,933 0.079,934 0.155,935 0.087,936 0.071,937 5.062,938 0.073,939 4.48,940 0.044,941 8.84,942 0.321,943 4.983,944 0.067,945 4.029,946 4.161,947 2.515,948 18.301,949 3.837,950 1.806,951 1.78,952 2.041,953 1.985,954 1.383,955 1.99,956 1.793,957 1.757,958 2.041,959 1.958,960 1.382,961 1.985,962 1.777,963 1.727,964 1.958,965 1.94,966 1.348,967 1.956,968 1.762,969 1.718,970 1.922,971 1.899,972 1.271,973 1.9,974 1.716,975 1.685,976 1.914,977 1.886,978 1.168,979 1.888,980 1.65,981 1.596,982 1.885,983 1.838,984 1.13,985 1.859,986 1.601,987 1.562,988 1.856,989 1.792,990 1.127,991 1.81,992 1.568,993 1.509,994 1.846,995 1.758,996 1.058,997 1.789,998 4.745,1000 6.094,1001 3.045,1002 7.639,1003 5.733,1004 9.3,1005 8.095,1006 11.042,1007 14.649,1008 12.23,1009 8.349,1010 36.711,1011 -7.006,1012 -6.714,1013 68.15,1014 161.9,1015 333.31,1016 539.927,1017 664.14,1018 703.689,1019 711.689,1020 364.819,1021 8.92,1022 178.03,1023 178.03,1024 17,1025 13.685,1026 3.17,1027 3.17,1028 145.461,1029 267,1030 418,1031 0.266,1032 420.001,1033 791.23,1034 1016.56,1035 86672,1036 41.139,1037 0.748,1038 0.626,1039 41.139,1040 34.417,1041 25.947,1042 0.455,1043 0.355,1044 19.959,1045 24.773,1046 19.24,1047 16.102,1048 25.947,1049 20.233,1050 23.732,1051 0.289,1052 0.191,1053 23.732,1054 15.66,1055 18.684,1056 0.168,1057 0.101,1058 18.684,1059 11.239,1060 15.537,1061 0.098,1062 0.052,1063 15.537,1064 8.212,1065 12.57,1066 0.058,1067 0.027,1068 12.57,1069 5.862,1070 0.402,1071 164.436,1072 0.17,1073 44.665,1074 0.785,1075 278,1076 920.976,1077 321.288,1078 832.744,1079 1091.41,1080 772,1081 332,1082 769.848,1083 374.522,1084 749.785,1085 1122.76,1086 705,1087 7.26} {0 CHEMBL2332104,1 1.404,2 13.51,3 5.133,4 26.345,5 172.966,6 6.86,8 4.677,9 4.779,10 4.139,11 4.115,12 5.753,13 4.098,14 5.301,15 5.469,16 4.59,17 4.518,18 6.427,19 4.492,20 5.634,21 5.798,22 4.822,23 4.756,24 6.766,25 4.742,26 5.828,27 5.992,28 5.001,29 4.932,30 6.948,31 4.922,32 5.991,33 6.153,34 5.152,35 5.061,36 7.229,37 5.053,38 6.086,39 6.259,40 5.21,41 5.147,42 7.34,43 5.126,44 6.171,45 6.355,46 5.175,47 5.176,48 7.485,49 5.129,50 6.178,51 6.393,52 5.073,53 5.148,54 7.41,55 5.079,56 0.143,57 1.274,58 23.107,59 10.605,60 28.691,61 13.414,62 1.046,63 2.04,64 46.583,65 17.068,66 126.032,67 22.912,68 1.837,69 2.637,70 67.413,71 21.666,72 217.01,73 28.754,74 2.046,75 3.172,76 81.8,77 25.97,78 244.462,79 34.483,80 3.135,81 3.629,82 97.948,83 29.649,84 356.02,85 39.417,86 3.035,87 4.011,88 106.932,89 32.997,90 384.618,91 44.497,92 3.92,93 4.22,94 118.155,95 34.942,96 523.921,97 47.88,98 3.387,99 4.181,100 119.164,101 34.946,102 467.528,103 49.066,104 329,105 76,106 0.207,107 0.435,108 0.692,109 0.84,110 0.874,111 0.883,112 3.916,113 1.01,114 -5.27,115 -5.15,116 -4.82,117 35.6,118 9,119 9,120 1,124 1,125 3,128 6,129 14,130 6,131 17,132 1,133 13,134 3,135 21,136 3,139 8,140 4,141 25,142 1,144 2,145 13,146 11,147 26,148 1,150 3,151 19,152 9,153 25,154 2,156 3,157 24,158 14,159 29,160 2,162 1,163 21,164 8,165 28,166 1,167 2,168 23,169 7,170 27,171 2,172 2,173 21,174 5508,175 31.326,176 31.326,177 31.326,178 31.326,179 31.326,180 29.606,181 34.807,182 18.296,183 31.873,184 24.956,185 24.956,186 24.956,187 24.956,188 24.956,189 22.406,190 41.54,191 8.429,192 25.855,193 5.254,194 3.704,195 1.953,196 0.954,197 0.721,198 0.661,199 4.583,200 1334,201 6.708,203 206.222,205 138.419,208 407.934,211 1.765,212 115.196,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 111,221 662,222 5.062,223 4.479,224 8.84,225 4.983,226 4.028,227 4.161,228 2.515,229 18.3,230 3.836,231 4.655,232 3.989,233 7.73,234 4.543,235 3.579,236 3.829,237 2.443,238 14.411,239 3.446,240 4.187,241 3.758,242 6.874,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.723,250 6.749,251 3.677,252 2.711,253 3.273,254 2.443,255 10.105,256 2.646,257 3.845,258 3.68,259 6.108,260 3.654,261 2.677,262 2.973,263 2.443,264 8.523,265 2.558,266 3.702,267 3.658,268 5.838,269 3.414,270 2.456,271 2.867,272 1.739,273 7.751,274 2.337,275 3.623,276 3.562,277 5.511,278 3.314,279 2.336,280 2.787,281 1.066,282 6.658,283 2.262,284 3.431,285 3.308,286 5.31,287 3.145,288 2.18,289 2.562,290 0.91,291 6.304,292 2.082,293 3.413,294 3.221,295 5.151,296 3.061,297 2.063,298 2.523,299 0.38,300 5.624,301 2.026,302 3.281,303 2.848,304 4.935,305 3.017,306 2.02,307 2.318,308 0.286,309 5.165,310 1.983,311 2.902,312 2.46,313 4.848,314 2.803,315 1.815,316 1.889,317 0.286,318 4.959,319 1.79,320 2.881,321 2.271,322 4.727,323 2.678,324 1.687,325 1.853,326 0.286,327 4.67,328 1.659,329 2.787,330 2.147,331 4.541,332 2.528,333 1.591,334 1.781,335 0.286,336 3.997,337 1.463,338 2.752,339 1.929,340 3.995,341 2.365,342 1.404,343 1.697,345 3.503,346 1.331,347 2.343,348 1.829,349 3.923,350 2.229,351 1.23,352 1.301,353 2.989,354 1.224,355 22.333,356 0.456,357 1.763,358 0.036,359 41.75,360 0.852,361 11.5,362 0.235,363 30.25,364 0.617,365 85.995,366 1.755,367 59.867,368 0.593,369 49.898,370 1.018,371 7.495,372 0.153,373 15.414,374 0.315,375 0.306,376 0.067,377 0.313,378 0.736,379 1.468,380 0.851,381 1.436,382 0.629,383 1.211,384 0.661,385 1.187,386 0.724,387 1.161,388 0.487,389 0.987,390 1.19,391 1.052,392 0.975,393 1.026,394 0.919,395 0.955,396 1.264,397 1.098,398 0.999,399 1.066,400 1.036,401 0.977,402 1.28,403 1.011,404 1.026,405 0.988,406 1.155,407 0.947,408 1.175,409 1.117,410 1.01,411 1.094,412 1.103,413 1.02,414 1.173,415 1.072,416 1.11,417 1.069,418 1.228,419 1.072,420 1.14,421 0.989,422 1.04,423 0.983,424 1.136,425 0.985,426 14,427 0.568,428 8,429 6.778,430 5.43,431 4.53,432 3.576,433 2.273,434 1.57,435 0.95,436 30316,437 85408,438 1.868,439 51.5,440 27,441 5,443 1,444 10,445 6,446 3,447 1.862,448 1.666,449 3.504,450 -0.373,451 141.833,452 1.404,453 2.954,454 4.705,455 5.705,456 5.937,457 5.997,458 3.088,459 5.16,460 5.572,461 3.752,462 4412.44,463 10.005,464 79523.1,465 672.479,466 1.818,467 5.471,468 0.275,469 0.008,470 0.105,471 0.072,472 0.048,473 0.035,474 0.027,475 0.018,476 0.014,477 0.01,478 0.612,479 0.17,480 0.63,481 2.266,482 281.889,483 -0.029,484 -0.114,485 0.039,486 -0.097,487 -0.051,488 -0.023,489 0.218,490 -0.035,491 0.226,492 -0.016,493 0.16,494 0.09,495 -0.013,496 0.035,497 0.045,498 0.041,499 -0.036,500 0.056,501 -0.069,502 -0.016,503 0.025,504 -0.005,505 -0.088,506 0.03,507 0.014,508 0.046,509 0.021,510 0.045,511 -0.035,512 0.036,513 0.021,514 -0.059,515 0.017,516 -0.054,517 0.008,518 -0.025,519 0.052,520 -0.05,521 -0.074,522 -0.064,523 0.033,524 -0.097,525 -0.024,526 -0.006,527 -0.022,528 -0.007,529 0.018,530 -0.013,531 3.833,532 6.502,533 0.265,534 64.262,535 1.012,536 1.134,537 4.037,538 16.294,539 0.611,540 3.951,541 4.344,542 4.654,543 5.024,544 5.347,545 5.659,546 5.908,547 6.118,548 6.265,549 6.346,550 7.581,551 0.584,552 692.88,553 3.951,554 5.541,555 6.422,556 7.368,557 8.303,558 9.275,559 10.237,560 11.222,561 12.199,562 13.191,569 101,570 8,572 51,573 103,574 36,578 3,579 3,580 6,581 9,582 5,583 13,584 10,585 26,586 4,587 8,588 6,589 1,591 9,592 52,593 13,594 1,595 13,597 0.333,598 13,600 1,604 2,610 6,611 1,612 3,613 1,615 1,616 9,617 49,618 1,619 9,620 6,621 5,622 3,623 12.9,624 1,625 6,627 6,628 29.417,629 20.7,630 10.965,631 6.786,632 0.683,633 1.078,634 0.855,635 13.717,636 9.388,637 4.094,638 4.564,639 4.89,640 5.298,641 5.68,642 6.068,643 6.38,644 6.637,645 6.859,646 7.024,647 1,648 94,649 19.041,650 8.91,651 8.111,652 34.287,653 28.303,654 2.611,655 127.917,656 600.326,657 164.419,659 259.552,660 164.419,661 859.878,663 79.427,664 22.811,665 52.16,666 194.018,667 75.556,669 600.326,670 600.326,671 164.419,672 259.552,673 494.386,674 322.809,675 42.683,677 102.238,678 52.705,679 9.476,680 600.326,681 259.552,682 164.419,683 600.326,684 75.515,685 88.903,686 259.552,687 600.326,688 259.552,689 164.419,690 0.585,691 0.338,692 0.188,693 0.114,694 32,695 20,696 0.184,697 19,698 2,699 1.308,700 4.677,701 580.836,702 0.308,703 13,704 273.121,705 40.687,706 16.52,707 8.26,708 259.552,711 42.683,712 1024.3,713 59,714 78.913,715 1.551,717 -4.222,718 102.229,719 114.517,720 0.211,721 0.444,722 0.707,723 0.857,724 0.892,725 0.901,726 5.429,727 2.18,728 6.506,729 6.658,730 5.03,731 5.252,732 4.13,733 7.513,734 4.952,735 6.655,736 2.063,737 8.203,738 6.304,739 5.056,740 5.352,741 3.764,742 9.126,743 4.941,744 8.018,745 2.02,746 10.033,747 5.624,748 6.86,749 7.249,750 5.554,751 12.35,752 6.689,753 9.416,754 1.815,755 11.95,756 5.165,757 7.701,758 8.105,759 5.89,760 14.842,761 7.488,762 10.855,763 1.687,764 13.927,765 4.959,766 9.132,767 9.607,768 7.18,769 17.775,770 8.866,771 12.322,772 1.591,773 15.949,774 4.67,775 10.3,776 10.768,777 7.807,778 20.544,779 9.987,780 13.815,781 1.404,782 18.004,783 3.997,784 11.651,785 12.166,786 8.894,787 23.43,788 11.289,789 4.028,790 1.23,791 20.085,792 3.503,793 12.941,794 13.454,795 9.658,796 26.282,797 12.53,798 3.579,799 18.3,800 22.185,801 2.989,802 14.288,803 14.832,804 10.651,805 29.169,806 13.828,807 3.043,808 14.411,809 24.3,810 4.161,811 15.626,812 16.177,813 11.483,814 32.05,815 15.116,816 2.711,817 11.086,818 26.427,819 3.829,820 16.982,821 17.558,822 12.43,823 34.942,824 16.424,825 2.677,826 10.105,827 28.563,828 3.409,829 18.34,830 18.93,831 13.296,832 37.835,833 17.732,834 2.456,835 8.523,836 30.707,837 3.273,838 19.706,839 20.319,840 14.221,841 40.732,842 19.048,843 2.336,844 7.751,845 32.857,846 2.973,847 21.074,848 21.707,849 15.104,850 43.631,851 20.367,852 31446,853 53127,854 30.63,855 61.705,856 78.035,857 81.862,858 85.337,859 76.995,860 76.925,861 86.217,862 35.05,863 242.912,864 74.116,865 6.062,866 6.434,867 8.793,868 6.071,869 6.028,870 6.763,871 4.309,872 27.959,873 5.836,874 38.299,875 1.53,876 1.605,877 1.673,878 1.51,879 1.508,880 1.691,881 0.687,882 4.763,883 1.453,884 4.099,885 4.109,886 4.048,887 3.982,888 7.444,889 3.993,890 3.824,891 3.848,892 3.769,893 3.663,894 7.432,895 3.675,896 3.773,897 3.815,898 3.644,899 3.641,900 7.431,901 3.634,902 3.723,903 3.754,904 3.625,905 3.6,906 7.431,907 3.602,908 3.691,909 3.726,910 3.592,911 3.513,912 7.43,913 3.517,914 3.615,915 3.65,916 3.508,917 3.437,918 7.43,919 3.443,920 3.567,921 3.621,922 3.428,923 3.409,924 6.441,925 3.4,926 3.487,927 3.511,928 3.398,929 3.236,930 4.756,931 3.263,932 0.099,933 0.088,934 0.173,935 0.098,936 0.079,937 5.062,938 0.082,939 4.479,940 0.049,941 8.84,942 0.359,943 4.983,944 0.075,945 4.028,946 4.161,947 2.515,948 18.3,949 3.836,950 1.8,951 1.775,952 2.041,953 1.979,954 1.383,955 1.987,956 1.783,957 1.753,958 1.959,959 1.951,960 1.348,961 1.96,962 1.769,963 1.727,964 1.922,965 1.904,966 1.27,967 1.901,968 1.716,969 1.687,970 1.914,971 1.887,972 1.168,973 1.888,974 1.65,975 1.596,976 1.881,977 1.839,978 1.13,979 1.858,980 1.599,981 1.561,982 1.856,983 1.792,984 1.058,985 1.81,986 1.552,987 1.502,988 1.773,989 1.748,990 0.978,991 1.755,992 1.415,993 1.382,994 1.681,995 1.673,996 0.835,997 1.666,998 4.635,1000 6.009,1001 3.045,1002 7.576,1003 5.733,1004 9.256,1005 8.095,1006 11.011,1007 13.459,1008 11.888,1009 4.304,1010 35.716,1011 -6.998,1012 -6.693,1013 58.989,1014 141.833,1015 298.396,1016 475.189,1017 576.176,1018 599.685,1019 605.685,1020 295.52,1021 8.705,1022 178.03,1023 178.03,1024 17,1025 13.658,1026 3.17,1027 3.17,1028 120.029,1029 212,1030 356,1031 0.277,1032 362.447,1033 687.43,1034 876.13,1035 65097,1036 36.897,1037 0.753,1038 0.616,1039 36.897,1040 30.174,1041 22.909,1042 0.449,1043 0.337,1044 16.898,1045 21.719,1046 16.228,1047 13.527,1048 22.909,1049 17.172,1050 21.818,1051 0.287,1052 0.179,1053 21.818,1054 13.616,1055 16.943,1056 0.163,1057 0.094,1058 16.943,1059 9.785,1060 14.437,1061 0.096,1062 0.049,1063 14.437,1064 7.337,1065 11.849,1066 0.057,1067 0.025,1068 11.849,1069 5.313,1070 0.415,1071 146.208,1072 0.181,1073 40.481,1074 0.833,1075 254,1076 896.976,1077 297.288,1078 807.919,1079 1055.77,1080 748,1081 307,1082 743.848,1083 348.858,1084 723.24,1085 1083.02,1086 679,1087 8.585} {0 CHEMBL2332105,1 1.404,2 13.75,3 5.121,4 26.222,5 183.187,6 6.824,8 4.744,9 4.846,10 4.2,11 4.169,12 5.813,13 4.154,14 5.37,15 5.538,16 4.649,17 4.565,18 6.493,19 4.542,20 5.694,21 5.856,22 4.867,23 4.803,24 6.798,25 4.792,26 5.891,27 6.056,28 5.059,29 4.989,30 7.003,31 4.978,32 6.07,33 6.237,34 5.205,35 5.122,36 7.293,37 5.11,38 6.163,39 6.339,40 5.264,41 5.216,42 7.376,43 5.19,44 6.26,45 6.449,46 5.264,47 5.27,48 7.499,49 5.224,50 6.275,51 6.484,52 5.229,53 5.277,54 7.504,55 5.216,56 0.156,57 1.356,58 24.95,59 11.268,60 30.073,61 14.329,62 1.217,63 2.148,64 50.437,65 17.927,66 134.216,67 24.203,68 2.007,69 2.764,70 72.026,71 22.64,72 215.743,73 30.149,74 2.228,75 3.359,76 87.465,77 27.52,78 248.902,79 36.86,80 3.432,81 3.872,82 106.489,83 31.666,84 393.816,85 42.615,86 3.331,87 4.297,88 115.937,89 35.408,90 401.31,91 48.234,92 4.246,93 4.593,94 129.438,95 38.048,96 489.64,97 52.463,98 3.406,99 4.687,100 130.09,101 39.143,102 502.613,103 54.961,104 384,105 80,106 0.204,107 0.431,108 0.684,109 0.819,110 0.866,111 0.885,112 3.973,113 1.01,114 -5.32,115 -5.2,116 -4.87,117 35.2,118 10,119 9,120 1,122 1,124 1,125 3,128 6,129 14,130 7,131 20,133 13,134 3,135 18,136 3,138 3,139 8,140 5,141 27,142 1,144 2,145 14,146 10,147 24,148 3,150 4,151 17,152 9,153 28,154 3,156 2,157 25,158 15,159 31,160 1,162 2,163 24,164 7,165 31,166 2,167 2,168 26,169 14,170 32,172 3,173 22,174 6400,175 33.188,176 33.188,177 33.188,178 33.188,179 33.188,180 31.377,181 36.193,182 19.485,183 33.737,184 26.463,185 26.463,186 26.463,187 26.463,188 26.463,189 23.845,190 42.726,191 9.029,192 27.369,193 5.351,194 3.79,195 2.049,196 1.119,197 0.795,198 0.662,199 4.641,200 1437,201 7,203 220.532,205 147.507,208 437.085,211 1.885,212 121.13,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 118,221 715,222 5.043,223 4.343,224 8.816,225 4.983,226 4.026,227 4.12,228 2.46,229 18.1,230 3.844,231 4.655,232 3.973,233 7.735,234 4.548,235 3.584,236 3.804,237 2.443,238 14.436,239 3.45,240 4.186,241 3.755,242 6.953,243 3.994,244 3.043,245 3.409,246 11.156,247 2.887,248 4.039,249 3.707,250 6.768,251 3.722,252 2.775,253 3.273,254 2.443,255 10.601,256 2.648,257 3.843,258 3.68,259 6.109,260 3.667,261 2.678,262 2.941,263 2.443,264 8.522,265 2.608,266 3.702,267 3.64,268 5.839,269 3.418,270 2.46,271 2.866,272 1.739,273 7.754,274 2.339,275 3.606,276 3.615,277 5.51,278 3.312,279 2.33,280 2.756,281 1.394,282 6.632,283 2.265,284 3.559,285 3.509,286 5.389,287 3.249,288 2.279,289 2.711,290 0.91,291 6.407,292 2.179,293 3.426,294 3.225,295 5.239,296 3.073,297 2.095,298 2.558,299 0.787,300 6.005,301 2.029,302 3.331,303 2.973,304 4.976,305 3.059,306 2.061,307 2.401,308 0.286,309 5.559,310 2.02,311 3.25,312 2.805,313 4.869,314 2.983,315 1.976,316 2.28,317 0.286,318 5.013,319 1.959,320 2.9,321 2.288,322 4.707,323 2.802,324 1.815,325 1.889,326 0.286,327 4.75,328 1.79,329 2.845,330 2.266,331 4.557,332 2.678,333 1.689,334 1.8,335 0.286,336 4.369,337 1.658,338 2.787,339 2.142,340 4.517,341 2.494,342 1.527,343 1.78,344 0.108,345 4.009,346 1.462,347 2.589,348 1.901,349 3.995,350 2.362,351 1.403,352 1.559,353 3.503,354 1.329,355 23.667,356 0.455,357 1.869,358 0.036,359 43.75,360 0.841,361 11.5,362 0.221,363 32.25,364 0.62,365 94.644,366 1.82,367 63.933,368 0.592,369 53.296,370 1.025,371 7.982,372 0.153,373 16.321,374 0.314,375 0.31,376 0.063,377 0.317,378 0.751,379 1.503,380 0.857,381 1.468,382 0.641,383 1.229,384 0.696,385 1.183,386 0.739,387 1.156,388 0.498,389 0.985,390 1.264,391 1.049,392 1.019,393 1.023,394 0.993,395 0.965,396 1.239,397 1.12,398 1.002,399 1.089,400 1.008,401 0.997,402 1.273,403 1.015,404 1.035,405 0.994,406 1.126,407 0.956,408 1.161,409 1.112,410 1.018,411 1.092,412 1.094,413 1.027,414 1.181,415 1.007,416 1.079,417 1.003,418 1.114,419 1.012,420 1.081,421 1.064,422 1,423 1.051,424 1.07,425 1.011,426 15,427 0.782,428 8.222,429 7.278,430 5.635,431 4.666,432 3.567,433 2.601,434 1.884,435 1.11,436 35407,437 100491,438 1.865,439 51.9,440 27,441 5,442 1,443 1,444 13,445 6,446 3,447 1.875,448 1.664,449 3.547,450 -0.375,451 151.592,452 1.404,453 2.965,454 4.706,455 5.636,456 5.96,457 6.092,458 3.139,459 5.301,460 5.658,461 3.795,462 5031.56,463 10.182,464 94795.2,465 729.528,466 1.809,467 5.557,468 0.278,469 0.009,470 0.103,471 0.074,472 0.048,473 0.035,474 0.025,475 0.019,476 0.014,477 0.01,478 0.614,479 0.17,480 0.63,481 2.269,482 304.291,483 -0.03,484 -0.135,485 0.042,486 -0.115,487 -0.057,488 -0.031,489 0.223,490 -0.032,491 0.224,492 -0.014,493 0.163,494 0.089,495 -0.049,496 0.042,497 0.013,498 0.046,499 -0.079,500 0.046,501 -0.052,502 -0.03,503 0.024,504 -0.019,505 -0.075,506 0.017,507 0.014,508 0.039,509 0.016,510 0.038,511 -0.014,512 0.029,513 0.021,514 -0.052,515 0.008,516 -0.049,517 -0.006,518 -0.027,519 0.028,520 0.015,521 -0.043,522 0.004,523 0.019,524 -0.033,525 -0.01,526 -0.05,527 0.006,528 -0.044,529 0.055,530 -0.019,531 3.763,532 7.13,533 0.25,534 72.544,535 1.012,536 1.135,537 4.089,538 16.721,539 0.608,540 4.007,541 4.394,542 4.691,543 5.063,544 5.384,545 5.707,546 5.971,547 6.209,548 6.385,549 6.497,550 7.855,551 0.581,552 736.94,553 4.007,554 5.595,555 6.469,556 7.413,557 8.343,558 9.312,559 10.271,560 11.255,561 12.231,562 13.223,569 108,570 8,572 54,573 110,574 38,578 3,579 3,580 6,581 10,582 5,583 13,584 10,585 28,586 4,587 8,588 6,589 1,591 9,592 56,593 14,594 1,595 14,597 0.333,598 14,600 1,602 1,604 2,610 6,611 1,612 3,613 1,614 1,615 1,616 10,617 52,618 1,619 9,620 7,621 6,622 3,623 13,624 1,625 6,626 1,627 6,628 31.25,629 22.2,630 11.632,631 7.168,632 0.662,633 1.075,634 0.854,635 15.127,636 9.534,637 4.143,638 4.605,639 4.898,640 5.313,641 5.673,642 6.059,643 6.395,644 6.692,645 6.913,646 7.09,647 1,648 98,649 20.182,650 9.352,651 8.091,652 36.395,653 29.859,654 2.591,655 134.75,656 647.411,657 173.603,659 270.552,660 173.603,661 917.963,663 88.252,664 22.811,665 52.519,666 205.017,667 75.556,668 11.771,669 635.64,670 647.411,671 173.603,672 270.552,673 541.471,674 322.809,675 53.683,676 0.36,677 111.063,678 52.705,679 9.476,680 647.411,681 270.552,682 173.603,683 647.77,684 75.515,685 97.728,686 270.552,687 647.411,688 270.552,689 173.603,690 0.583,691 0.33,692 0.185,693 0.113,694 33,695 21,696 0.191,697 21,698 2,699 1.308,700 4.844,701 629.23,702 0.308,703 13,704 294.423,705 43.624,706 18.032,707 9.309,708 270.552,711 42.683,712 1091.57,713 62,714 78.051,715 1.556,717 -3.767,718 109.323,719 122.557,720 0.208,721 0.439,722 0.697,723 0.834,724 0.882,725 0.902,726 5.476,727 2.279,728 6.55,729 6.632,730 5.081,731 5.293,732 4.158,733 7.546,734 5.006,735 6.697,736 2.095,737 8.239,738 6.407,739 5.094,740 5.38,741 3.764,742 9.129,743 4.983,744 8.054,745 2.061,746 10.061,747 6.005,748 6.897,749 7.266,750 5.557,751 12.35,752 6.731,753 9.445,754 1.976,755 11.971,756 5.559,757 7.724,758 8.102,759 5.867,760 14.815,761 7.516,762 10.876,763 1.815,764 13.942,765 5.013,766 9.153,767 9.594,768 7.163,769 17.741,770 8.895,771 12.335,772 1.689,773 15.958,774 4.75,775 10.312,776 10.737,777 7.77,778 20.489,779 10.009,780 13.82,781 1.527,782 18.007,783 4.369,784 11.662,785 12.124,786 8.861,787 23.364,788 11.312,789 4.026,790 1.403,791 20.083,792 4.009,793 12.948,794 13.396,795 9.611,796 26.2,797 12.551,798 3.584,799 18.1,800 22.178,801 3.503,802 14.293,803 14.763,804 10.604,805 29.073,806 13.85,807 3.043,808 14.436,809 24.288,810 4.12,811 15.628,812 16.094,813 11.425,814 31.94,815 15.139,816 2.775,817 11.156,818 26.411,819 3.804,820 16.983,821 17.464,822 12.369,823 34.82,824 16.448,825 2.678,826 10.601,827 28.543,828 3.409,829 18.34,830 18.824,831 13.226,832 37.7,833 17.758,834 2.46,835 8.522,836 30.683,837 3.273,838 19.704,839 20.202,840 14.146,841 40.586,842 19.076,843 2.33,844 7.754,845 32.828,846 2.941,847 21.072,848 21.578,849 15.022,850 43.472,851 20.397,852 36738,853 62232,854 32.422,855 65.682,856 82.217,857 85.995,858 89.904,859 81.298,860 81.251,861 90.59,862 36.625,863 254.619,864 78.45,865 6.043,866 6.302,867 8.769,868 6.064,869 6.026,870 6.722,871 4.268,872 27.877,873 5.844,874 41.118,875 1.523,876 1.592,877 1.665,878 1.506,879 1.505,880 1.678,881 0.678,882 4.715,883 1.453,884 4.1,885 4.112,886 4.046,887 3.983,888 7.443,889 3.994,890 3.829,891 3.849,892 3.772,893 3.663,894 7.432,895 3.678,896 3.776,897 3.824,898 3.649,899 3.646,900 7.431,901 3.636,902 3.728,903 3.757,904 3.628,905 3.603,906 7.431,907 3.605,908 3.697,909 3.733,910 3.595,911 3.516,912 7.43,913 3.521,914 3.615,915 3.651,916 3.509,917 3.439,918 7.43,919 3.444,920 3.569,921 3.621,922 3.434,923 3.409,924 6.446,925 3.4,926 3.518,927 3.537,928 3.431,929 3.262,930 4.805,931 3.291,932 0.093,933 0.08,934 0.163,935 0.092,936 0.075,937 5.043,938 0.076,939 4.343,940 0.046,941 8.816,942 0.335,943 4.983,944 0.071,945 4.026,946 4.12,947 2.46,948 18.1,949 3.844,950 1.801,951 1.775,952 2.041,953 1.98,954 1.383,955 1.987,956 1.783,957 1.751,958 1.96,959 1.951,960 1.35,961 1.962,962 1.767,963 1.727,964 1.922,965 1.902,966 1.273,967 1.9,968 1.717,969 1.687,970 1.914,971 1.889,972 1.168,973 1.888,974 1.651,975 1.597,976 1.884,977 1.85,978 1.13,979 1.862,980 1.609,981 1.577,982 1.856,983 1.803,984 1.067,985 1.812,986 1.566,987 1.515,988 1.793,989 1.782,990 0.981,991 1.786,992 1.457,993 1.422,994 1.695,995 1.7,996 0.921,997 1.695,998 4.691,1000 6.061,1001 3.045,1002 7.621,1003 5.733,1004 9.293,1005 8.1,1006 11.041,1007 14.84,1008 13.13,1009 4.293,1010 41.802,1011 -8.704,1012 -6.451,1013 62.758,1014 151.592,1015 320.219,1016 508.272,1017 608.695,1018 643.714,1019 657.979,1020 323.126,1021 8.871,1022 187.26,1023 187.26,1024 17,1025 13.69,1026 3.17,1027 3.17,1028 132.34,1029 235,1030 386,1031 0.276,1032 385.627,1033 730.82,1034 932.691,1035 79127,1036 39.181,1037 0.753,1038 0.618,1039 39.181,1040 32.16,1041 24.303,1042 0.45,1043 0.337,1044 17.876,1045 22.98,1046 17.148,1047 14.292,1048 24.303,1049 18.182,1050 23.182,1051 0.29,1052 0.179,1053 23.182,1054 14.355,1055 17.644,1056 0.163,1057 0.095,1058 17.644,1059 10.245,1060 15.254,1061 0.097,1062 0.049,1063 15.254,1064 7.711,1065 12.314,1066 0.057,1067 0.026,1068 12.314,1069 5.554,1070 0.415,1071 155.387,1072 0.176,1073 42.411,1074 0.83,1075 268,1076 954.712,1077 315.716,1078 855.933,1079 1118.07,1080 794,1081 322,1082 785.303,1083 367.18,1084 761.748,1085 1139.63,1086 715,1087 8.027} {0 CHEMBL2332551,1 1.433,2 13.5,3 5.36,4 28.731,5 172.728,6 6.692,8 4.683,9 4.791,10 4.135,11 4.126,12 5.705,13 4.104,14 5.318,15 5.492,16 4.595,17 4.543,18 6.367,19 4.512,20 5.643,21 5.814,22 4.807,23 4.774,24 6.704,25 4.75,26 5.836,27 6.015,28 4.945,29 4.931,30 6.897,31 4.9,32 5.969,33 6.152,34 5.043,35 5.028,36 7.095,37 4.996,38 6.03,39 6.218,40 5.125,41 5.108,42 7.179,43 5.067,44 6.131,45 6.329,46 5.098,47 5.147,48 7.314,49 5.088,50 6.126,51 6.351,52 5.032,53 5.142,54 7.279,55 5.059,56 0.083,57 1.309,58 23.907,59 10.571,60 21.924,61 13.714,62 0.871,63 2.117,64 47.906,65 17.197,66 99.929,67 23.457,68 1.553,69 2.722,70 68.274,71 21.788,72 160.87,73 29.546,74 1.754,75 3.231,76 83.026,77 26.038,78 193.063,79 35.53,80 2.579,81 3.574,82 96.246,83 28.883,84 278.449,85 39.477,86 2.43,87 3.903,88 101.052,89 31.542,90 284.169,91 43.705,92 3.243,93 4.129,94 113.61,95 33.486,96 364.008,97 46.669,98 2.46,99 4.157,100 111.281,101 34.229,102 360.7,103 48.831,104 251,105 77,106 0.211,107 0.447,108 0.708,109 0.848,110 0.888,111 0.891,112 3.895,113 1.019,114 -6.06,115 -5.9,116 -5.49,117 35.6,118 9,119 9,120 1,122 1,124 1,125 3,128 5,129 14,130 6,131 18,133 13,134 2,135 18,136 3,138 3,139 8,140 4,141 26,142 1,144 2,145 14,146 7,147 20,148 2,150 4,151 16,152 8,153 25,154 2,156 1,157 24,158 13,159 23,160 1,162 2,163 20,164 5,165 27,166 2,167 2,168 25,169 8,170 25,172 3,173 20,174 5298,175 31.066,176 31.066,177 31.066,178 31.066,179 31.066,180 29.385,181 34.762,182 18.06,183 31.737,184 24.98,185 24.98,186 24.98,187 24.98,188 24.98,189 22.575,190 42.812,191 8.361,192 26.123,193 5.225,194 3.621,195 1.846,196 0.894,197 0.622,198 0.602,199 4.573,200 1338,201 6.442,203 263.642,205 113.081,206 144.18,208 333.619,211 1.792,212 98.745,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 107.5,221 648,222 5.054,223 4.337,224 8.818,225 4.983,226 4.033,227 4.135,228 2.443,229 18.106,230 3.825,231 4.661,232 3.968,233 7.735,234 4.549,235 3.587,236 3.827,237 2.443,238 14.437,239 3.446,240 4.186,241 3.754,242 6.964,243 3.994,244 3.043,245 3.41,246 11.17,247 2.887,248 4.04,249 3.697,250 6.771,251 3.749,252 2.826,253 3.273,254 1.845,255 10.664,256 2.648,257 3.95,258 3.68,259 6.109,260 3.668,261 2.678,262 3.107,263 1.739,264 8.524,265 2.59,266 3.702,267 3.56,268 5.839,269 3.414,270 2.457,271 2.866,272 1.309,273 7.753,274 2.336,275 3.638,276 3.263,277 5.512,278 3.314,279 2.339,280 2.811,281 0.91,282 6.651,283 2.262,284 3.426,285 3.225,286 5.363,287 3.117,288 2.161,289 2.558,290 0.677,291 6.338,292 2.049,293 3.336,294 2.81,295 5.217,296 3.059,297 2.062,298 2.38,299 0.32,300 5.724,301 2.023,302 3.205,303 2.596,304 4.958,305 2.904,306 1.968,307 2.23,308 0.286,309 5.51,310 1.827,311 2.901,312 2.27,313 4.933,314 2.801,315 1.815,316 1.892,317 0.286,318 5.284,319 1.787,320 2.864,321 2.263,322 4.847,323 2.673,324 1.686,325 1.825,326 0.286,327 4.906,328 1.65,329 2.787,330 2.138,331 4.542,332 2.541,333 1.659,334 1.78,336 4.074,337 1.447,338 2.636,339 1.874,340 4.181,341 2.357,342 1.404,343 1.615,345 3.504,346 1.321,347 2.329,348 1.828,349 3.99,350 2.229,351 1.23,352 1.294,353 3.004,354 1.224,355 22.067,356 0.46,357 1.687,358 0.035,359 40.25,360 0.839,361 10,362 0.208,363 30.25,364 0.63,365 84.871,366 1.768,367 58.333,368 0.578,369 43.43,370 0.905,371 7.012,372 0.146,373 15.559,374 0.324,375 0.279,376 0.068,377 0.317,378 0.766,379 1.487,380 0.875,381 1.426,382 0.671,383 1.209,384 0.746,385 1.177,386 0.759,387 1.142,388 0.532,389 0.979,390 1.268,391 1.075,392 1.007,393 1.038,394 0.977,395 0.971,396 1.31,397 1.108,398 1.044,399 1.086,400 1.142,401 1.014,402 1.379,403 0.985,404 1.066,405 0.962,406 1.243,407 0.946,408 1.121,409 1.128,410 0.982,411 1.093,412 1.152,413 1.017,414 1.288,415 0.995,416 1.124,417 0.999,418 1.234,419 1.021,420 1.052,421 1.034,422 0.986,423 1.02,424 1.048,425 0.992,426 13.5,427 0.559,428 8,429 7,430 4.835,431 4.075,432 3.128,433 2.25,434 1.476,435 0.996,436 30566,437 77081,438 1.92,439 52.5,440 27,441 5,442 1,443 1,444 10,445 6,446 3,447 1.856,448 1.719,449 3.531,450 -0.386,451 144.729,452 1.433,453 3.038,454 4.812,455 5.764,456 6.036,457 6.056,458 3.11,459 5.418,460 5.542,461 3.769,462 4251.6,463 9.94,464 75951.2,465 672.479,466 1.817,467 5.451,468 0.265,469 0.008,470 0.104,471 0.075,472 0.046,473 0.035,474 0.025,475 0.019,476 0.013,477 0.011,478 0.602,479 0.17,480 0.5,481 2.198,482 275.22,483 -0.025,484 -0.132,485 0.052,486 -0.095,487 -0.063,488 -0.016,489 0.194,490 -0.022,491 0.217,492 -0.007,493 0.145,494 0.094,495 -0.021,496 0.016,497 0.033,498 0.028,499 -0.04,500 0.042,501 -0.061,502 -0.036,503 -0.004,504 -0.037,505 -0.088,506 -0.011,507 -0.028,508 0.05,509 -0.005,510 0.053,511 -0.05,512 0.033,513 0.074,514 -0.07,515 0.048,516 -0.052,517 0.019,518 -0.014,519 0.01,520 0.022,521 -0.072,522 -0.006,523 0.019,524 -0.052,525 0.014,526 -0.031,527 0.019,528 -0.022,529 0.103,530 -0.003,531 3.305,532 6.996,533 0.333,534 64.089,535 1.007,536 1.135,537 4.825,538 23.282,539 0.612,540 3.951,541 4.357,542 4.691,543 5.069,544 5.384,545 5.714,546 5.989,547 6.234,548 6.426,549 6.56,550 7.618,551 0.58,552 675.9,553 3.951,554 5.549,555 6.441,556 7.392,557 8.333,558 9.308,559 10.275,560 11.264,561 12.246,562 13.242,563 1,564 1,569 101,570 7,572 51,573 104,574 36,578 3,579 4,580 10,581 9,582 5,583 13,584 9,585 27,586 4,587 7,588 4,589 1,590 1,591 8,592 53,593 12,594 1,595 12,596 1,597 0.25,598 11,600 1,602 1,604 3,606 1,610 4,611 1,612 3,613 1,614 2,615 1,616 9,617 48,618 1,619 9,620 6,621 6,622 3,623 10.9,624 1,625 4,626 1,627 5,628 27.917,629 20.65,630 10.632,631 6.854,632 0.878,633 1.097,634 0.868,635 12.176,636 9.954,637 4.078,638 4.564,639 4.92,640 5.352,641 5.707,642 6.107,643 6.457,644 6.774,645 7.026,646 7.233,647 1,648 93,649 18.486,650 8.5,651 7.929,652 34.2,653 28.796,654 2.429,655 116.583,656 612.097,657 154.851,658 16.786,659 209.262,660 154.851,661 821.36,662 16.786,663 79.427,664 22.811,665 52.16,666 145.16,667 81.342,668 11.771,669 600.326,670 612.097,671 171.636,672 209.262,673 506.157,674 261.519,675 53.683,677 119.023,678 43.137,679 9.476,680 612.097,681 226.048,682 154.851,683 612.097,684 65.947,685 88.903,686 226.048,687 612.097,688 226.048,689 154.851,690 0.588,691 0.345,692 0.189,693 0.109,694 35,695 20,696 0.163,697 17,698 3,699 1.375,700 4.743,701 572.124,702 0.375,703 16,704 266.078,705 38.387,706 15.225,707 7.256,708 226.048,711 42.683,712 992.996,713 58,714 52.646,715 1.617,716 4.506,717 -0.795,718 101.676,719 114.597,720 0.215,721 0.456,722 0.723,723 0.866,724 0.907,725 0.91,726 5.425,727 2.161,728 6.524,729 6.651,730 5.043,731 5.252,732 3.896,733 7.534,734 4.948,735 6.65,736 2.062,737 8.221,738 6.338,739 5.056,740 5.323,741 3.382,742 9.126,743 4.921,744 8.015,745 1.968,746 10.05,747 5.724,748 6.878,749 7.255,750 5.189,751 12.351,752 6.684,753 9.415,754 1.815,755 11.965,756 5.51,757 7.715,758 8.087,759 5.432,760 14.818,761 7.475,762 10.856,763 1.686,764 13.939,765 5.284,766 9.152,767 9.609,768 6.727,769 17.744,770 8.858,771 12.325,772 1.659,773 15.957,774 4.906,775 10.318,776 10.752,777 7.299,778 20.492,779 9.975,780 13.818,781 1.404,782 18.008,783 4.074,784 11.671,785 12.157,786 8.385,787 23.367,788 11.276,789 4.033,790 1.23,791 20.084,792 3.504,793 12.961,794 13.431,795 9.116,796 26.203,797 12.514,798 3.587,799 18.106,800 22.18,801 3.004,802 14.308,803 14.808,804 10.104,805 29.077,806 13.809,807 3.043,808 14.437,809 24.291,810 4.135,811 15.646,812 16.142,813 10.915,814 31.944,815 15.094,816 2.826,817 11.17,818 26.413,819 3.827,820 17.002,821 17.518,822 11.855,823 34.825,824 16.398,825 2.678,826 10.664,827 28.545,828 3.41,829 18.361,830 18.881,831 12.707,832 37.705,833 17.703,834 2.457,835 8.524,836 30.685,837 3.273,838 19.727,839 20.264,840 13.623,841 40.591,842 19.015,843 2.339,844 7.753,845 32.831,846 3.107,847 21.096,848 21.643,849 14.495,850 43.478,851 20.331,852 30974,853 49482,854 31.323,855 61.802,856 78.374,857 81.494,858 85.454,859 77.469,860 77.402,861 85.897,862 29.972,863 247.114,864 73.835,865 6.054,866 6.298,867 8.771,868 6.129,869 6.033,870 6.737,871 4.181,872 27.9,873 5.825,874 35.461,875 1.537,876 1.598,877 1.676,878 1.519,879 1.518,880 1.684,881 0.588,882 4.845,883 1.448,884 4.11,885 4.123,886 4.057,887 3.989,888 7.439,889 4.001,890 3.864,891 3.882,892 3.81,893 3.691,894 7.431,895 3.715,896 3.778,897 3.837,898 3.656,899 3.654,900 7.43,901 3.638,902 3.733,903 3.762,904 3.628,905 3.608,906 7.43,907 3.609,908 3.703,909 3.742,910 3.601,911 3.525,912 6.446,913 3.531,914 3.615,915 3.653,916 3.51,917 3.443,918 4.964,919 3.446,920 3.569,921 3.621,922 3.434,923 3.409,924 4.696,925 3.401,926 3.474,927 3.516,928 3.353,929 3.261,930 4.481,931 3.28,932 0.099,933 0.085,934 0.173,935 0.098,936 0.079,937 5.054,938 0.081,939 4.337,940 0.048,941 8.818,942 0.355,943 4.983,944 0.075,945 4.033,946 4.135,947 2.443,948 18.106,949 3.825,950 1.799,951 1.769,952 2.041,953 1.974,954 1.383,955 1.987,956 1.78,957 1.748,958 1.958,959 1.947,960 1.349,961 1.956,962 1.765,963 1.727,964 1.922,965 1.9,966 1.271,967 1.898,968 1.715,969 1.684,970 1.914,971 1.884,972 1.168,973 1.887,974 1.649,975 1.595,976 1.877,977 1.829,978 1.13,979 1.85,980 1.596,981 1.553,982 1.856,983 1.791,984 1.066,985 1.809,986 1.548,987 1.495,988 1.772,989 1.736,990 0.98,991 1.748,992 1.461,993 1.404,994 1.703,995 1.696,996 0.916,997 1.698,998 4.635,1000 6.019,1001 3.434,1002 7.594,1003 6.075,1004 9.28,1005 8.396,1006 11.041,1007 15.193,1008 12.996,1009 5.135,1010 37.111,1011 -6.721,1012 -5.105,1013 58.581,1014 144.729,1015 306.805,1016 486.044,1017 582.176,1018 609.685,1019 611.685,1020 221.036,1021 9.076,1022 156.25,1023 156.25,1024 22,1025 13.706,1026 3,1027 3,1028 96.646,1029 208,1030 346,1031 0.226,1032 356.782,1033 671.13,1034 862.309,1035 105607,1036 35.604,1037 0.742,1038 0.623,1039 35.604,1040 29.882,1041 22.571,1042 0.443,1043 0.34,1044 17.051,1045 21.465,1046 16.377,1047 13.624,1048 22.571,1049 17.316,1050 21.499,1051 0.279,1052 0.181,1053 21.499,1054 13.922,1055 17.515,1056 0.162,1057 0.095,1058 17.515,1059 10.302,1060 15.13,1061 0.096,1062 0.049,1063 15.13,1064 7.79,1065 12.115,1066 0.056,1067 0.026,1068 12.115,1069 5.617,1070 0.339,1071 143.432,1072 0.179,1073 39.952,1074 0.673,1075 256,1076 823.15,1077 296.915,1078 744.325,1079 991.74,1080 694,1081 313,1082 715.131,1083 353.978,1084 696.815,1085 1051.31,1086 656,1087 8.77} {0 CHEMBL2332552,1 1.415,2 13.92,3 6.483,4 42.032,5 181.956,6 6.579,8 4.735,9 4.846,10 4.171,11 4.182,12 5.739,13 4.153,14 5.372,15 5.55,16 4.622,17 4.598,18 6.396,19 4.558,20 5.7,21 5.882,22 4.838,23 4.822,24 6.737,25 4.789,26 5.88,27 6.064,28 4.981,29 4.968,30 6.931,31 4.936,32 6.002,33 6.184,34 5.082,35 5.07,36 7.118,37 5.038,38 6.073,39 6.259,40 5.17,41 5.164,42 7.209,43 5.121,44 6.195,45 6.394,46 5.148,47 5.214,48 7.36,49 5.15,50 6.2,51 6.429,52 5.088,53 5.217,54 7.325,55 5.129,56 0.059,57 1.386,58 25.648,59 11.251,60 21.431,61 14.732,62 0.837,63 2.242,64 50.875,65 18.316,66 98.616,67 25.166,68 1.49,69 2.874,70 72.545,71 23.098,72 158.669,73 31.803,74 1.742,75 3.371,76 87.347,77 26.852,78 192.467,79 37.079,80 2.541,81 3.723,82 99.818,83 29.796,84 274.492,85 40.946,86 2.346,87 4.11,88 105.744,89 33.272,90 279.072,91 46.187,92 3.237,93 4.408,94 121.089,95 35.854,96 371.666,97 50.21,98 2.489,99 4.475,100 119.777,101 36.963,102 370.135,103 52.9,104 269,105 79,106 0.206,107 0.435,108 0.696,109 0.834,110 0.882,111 0.893,112 3.935,113 1.04,114 -6.41,115 -6.24,116 -5.79,117 35.5,118 9,119 11,120 1,122 1,124 1,125 3,128 5,129 16,130 6,131 18,133 14,134 2,135 20,136 3,138 3,139 8,140 4,141 28,142 1,144 2,145 14,146 7,147 21,148 2,150 4,151 17,152 8,153 26,154 2,156 2,157 25,158 13,159 24,160 1,162 3,163 22,164 5,165 28,166 2,167 2,168 29,169 8,170 27,172 3,173 25,174 5898,175 32.644,176 32.644,177 32.644,178 32.644,179 32.644,180 31.015,181 35.974,182 19.175,183 33.285,184 25.945,185 25.945,186 25.945,187 25.945,188 25.945,189 23.552,190 43.726,191 8.818,192 27.068,193 5.327,194 3.752,195 1.957,196 1.015,197 0.68,198 0.606,199 4.614,200 1432,201 6.595,203 276.523,205 119.98,206 150.234,208 352.642,211 1.886,212 101.079,213 0.25,214 0.33,215 0.33,216 0.7,217 0.17,219 0.4,220 111.5,221 696,222 5.055,223 4.338,224 8.818,225 4.984,226 4.034,227 4.136,228 2.443,229 18.108,230 3.825,231 4.662,232 3.969,233 7.735,234 4.549,235 3.587,236 3.829,237 2.443,238 14.437,239 3.446,240 4.186,241 3.754,242 6.966,243 3.994,244 3.043,245 3.41,246 11.177,247 2.887,248 4.041,249 3.698,250 6.771,251 3.765,252 2.841,253 3.273,254 1.845,255 10.688,256 2.649,257 3.977,258 3.68,259 6.11,260 3.668,261 2.678,262 3.147,263 1.739,264 8.528,265 2.603,266 3.702,267 3.562,268 5.839,269 3.414,270 2.457,271 2.866,272 1.309,273 7.754,274 2.336,275 3.651,276 3.296,277 5.518,278 3.325,279 2.354,280 2.822,281 0.91,282 6.77,283 2.269,284 3.427,285 3.225,286 5.396,287 3.141,288 2.184,289 2.558,290 0.677,291 6.52,292 2.074,293 3.366,294 2.811,295 5.219,296 3.066,297 2.096,298 2.409,299 0.32,300 6.113,301 2.027,302 3.238,303 2.672,304 5.186,305 3.039,306 2.055,307 2.261,308 0.286,309 5.665,310 1.98,311 2.901,312 2.272,313 4.957,314 2.803,315 1.817,316 1.892,317 0.286,318 5.331,319 1.79,320 2.865,321 2.263,322 4.856,323 2.678,324 1.692,325 1.828,326 0.286,327 4.941,328 1.658,329 2.787,330 2.139,331 4.542,332 2.558,333 1.667,334 1.78,336 4.095,337 1.469,338 2.658,339 1.883,340 4.192,341 2.366,342 1.413,343 1.635,345 3.504,346 1.331,347 2.337,348 1.828,349 3.99,350 2.229,351 1.23,352 1.301,353 3.005,354 1.225,355 23.067,356 0.461,357 1.649,358 0.033,359 41.25,360 0.825,361 10,362 0.2,363 31.25,364 0.625,365 90.655,366 1.813,367 60.933,368 0.569,369 44.521,370 0.89,371 6.954,372 0.139,373 16.655,374 0.333,375 0.267,376 0.065,377 0.303,378 0.763,379 1.487,380 0.895,381 1.429,382 0.669,383 1.223,384 0.742,385 1.195,386 0.786,387 1.162,388 0.536,389 1.007,390 1.24,391 1.084,392 0.975,393 1.035,394 0.96,395 0.958,396 1.371,397 1.089,398 1.045,399 1.054,400 1.167,401 0.986,402 1.455,403 0.982,404 1.09,405 0.957,406 1.286,407 0.945,408 1.161,409 1.155,410 1.005,411 1.118,412 1.167,413 1.039,414 1.333,415 1.007,416 1.138,417 1.009,418 1.266,419 1.029,420 1.09,421 1.013,422 0.991,423 0.999,424 1.079,425 0.976,426 13.5,427 0.629,428 8,429 7,430 5.04,431 4.294,432 3.229,433 2.278,434 1.581,435 1.105,436 34124,437 82683,438 1.924,439 53.3,440 32,441 5,442 1,443 1,444 9,445 6,446 3,447 1.865,448 1.729,449 3.588,450 -0.4,451 151.387,452 1.415,453 2.99,454 4.784,455 5.727,456 6.061,457 6.136,458 3.173,459 5.484,460 5.6,461 3.82,462 4680.04,463 10.058,464 86238.5,465 721.337,466 1.802,467 5.515,468 0.255,469 0.008,470 0.101,471 0.073,472 0.046,473 0.036,474 0.025,475 0.019,476 0.013,477 0.011,478 0.586,479 0.17,480 0.5,481 2.23,482 290.368,483 -0.02,484 -0.125,485 0.051,486 -0.09,487 -0.059,488 -0.015,489 0.199,490 -0.034,491 0.2,492 -0.021,493 0.141,494 0.074,495 0.005,497 0.07,498 0.026,499 -0.024,500 0.058,501 -0.062,502 -0.016,503 0.013,504 -0.015,505 -0.087,506 0.013,507 -0.035,508 0.068,509 -0.01,510 0.061,511 -0.054,512 0.035,513 0.076,514 -0.082,515 0.038,516 -0.066,517 0.025,518 -0.028,519 0.008,520 0.014,521 -0.076,522 -0.013,523 0.021,524 -0.057,525 0.008,526 -0.011,527 0.022,528 -0.003,529 0.093,530 0.011,531 3.307,532 7.164,533 0.32,534 70.995,535 1.004,536 1.135,537 5.177,538 26.804,539 0.611,540 3.989,541 4.382,542 4.718,543 5.094,544 5.416,545 5.759,546 6.035,547 6.284,548 6.492,549 6.642,550 7.874,551 0.576,552 703.96,553 3.989,554 5.58,555 6.469,556 7.416,557 8.356,558 9.33,559 10.296,560 11.284,561 12.266,562 13.262,563 0.9,564 1,569 107,570 7,572 53,573 110,574 38,578 3,579 4,580 10,581 9,582 5,583 15,584 9,585 29,586 4,587 7,588 4,589 1,590 1,591 8,592 57,593 12,594 1,595 12,596 1,597 0.25,598 11,600 1,602 1,604 3,606 1,610 4,611 1,612 3,613 1,614 2,615 1,616 9,617 50,618 1,619 11,620 6,621 6,622 3,623 10.3,624 1,625 4,626 1,627 5,628 28.917,629 21.65,630 11.215,631 7.479,632 0.88,633 1.096,634 0.87,635 13.321,636 10.082,637 4.111,638 4.585,639 4.949,640 5.38,641 5.74,642 6.151,643 6.5,644 6.822,645 7.092,646 7.313,647 0.9,648 96,649 19.265,650 8.807,651 7.892,652 35.833,653 30.125,654 2.392,655 119.583,656 659.182,657 159.92,658 16.786,659 209.262,660 159.92,661 868.444,662 16.786,663 79.427,664 27.88,665 52.16,666 145.16,667 81.342,668 11.771,669 647.411,670 659.182,671 176.705,672 209.262,673 553.242,674 261.519,675 53.683,677 124.092,678 43.137,679 9.476,680 659.182,681 226.048,682 159.92,683 659.182,684 71.016,685 88.903,686 226.048,687 659.182,688 226.048,689 159.92,690 0.582,691 0.342,692 0.189,693 0.109,694 35,695 20,696 0.173,697 19,698 3,699 1.375,700 4.873,701 602.706,702 0.375,703 16,704 280.193,705 40.356,706 16.504,707 7.857,708 226.048,711 42.683,712 1045.15,713 60,714 52.943,715 1.623,716 4.695,717 -0.637,718 107.443,719 121.427,720 0.21,721 0.443,722 0.71,723 0.849,724 0.899,725 0.91,726 5.451,727 2.184,728 6.544,729 6.77,730 5.069,731 5.273,732 3.896,733 7.549,734 4.976,735 6.668,736 2.096,737 8.237,738 6.52,739 5.056,740 5.323,741 3.382,742 9.131,743 4.921,744 8.029,745 2.055,746 10.062,747 6.113,748 6.895,749 7.269,750 5.189,751 12.357,752 6.702,753 9.426,754 1.817,755 11.974,756 5.665,757 7.719,758 8.093,759 5.432,760 14.82,761 7.479,762 10.865,763 1.692,764 13.946,765 5.331,766 9.161,767 9.621,768 6.727,769 17.746,770 8.868,771 12.333,772 1.667,773 15.962,774 4.941,775 10.322,776 10.759,777 7.299,778 20.493,779 9.978,780 13.826,781 1.413,782 18.012,783 4.095,784 11.676,785 12.167,786 8.385,787 23.368,788 11.281,789 4.034,790 1.23,791 20.087,792 3.504,793 12.964,794 13.439,795 9.116,796 26.204,797 12.516,798 3.587,799 18.108,800 22.182,801 3.005,802 14.311,803 14.817,804 10.104,805 29.078,806 13.812,807 3.043,808 14.437,809 24.292,810 4.136,811 15.648,812 16.149,813 10.915,814 31.945,815 15.095,816 2.841,817 11.177,818 26.414,819 3.829,820 17.005,821 17.526,822 11.855,823 34.825,824 16.399,825 2.678,826 10.688,827 28.546,828 3.41,829 18.363,830 18.888,831 12.707,832 37.706,833 17.704,834 2.457,835 8.528,836 30.686,837 3.273,838 19.729,839 20.27,840 13.623,841 40.592,842 19.017,843 2.354,844 7.754,845 32.832,846 3.147,847 21.098,848 21.65,849 14.495,850 43.479,851 20.332,852 34635,853 54226,854 32.709,855 65.324,856 80.829,857 84.031,858 88.268,859 79.938,860 79.867,861 88.342,862 29.972,863 252.586,864 76.309,865 6.055,866 6.299,867 8.771,868 6.13,869 6.034,870 6.739,871 4.181,872 27.901,873 5.825,874 36.507,875 1.525,876 1.585,877 1.665,878 1.508,879 1.507,880 1.667,881 0.566,882 4.766,883 1.44,884 4.113,885 4.127,886 4.06,887 3.991,888 7.439,889 4.003,890 3.871,891 3.891,892 3.816,893 3.703,894 7.431,895 3.725,896 3.78,897 3.841,898 3.66,899 3.657,900 7.43,901 3.64,902 3.737,903 3.767,904 3.629,905 3.61,906 7.43,907 3.611,908 3.704,909 3.743,910 3.601,911 3.531,912 6.446,913 3.536,914 3.615,915 3.664,916 3.512,917 3.463,918 4.954,919 3.453,920 3.599,921 3.644,922 3.456,923 3.428,924 4.694,925 3.43,926 3.563,927 3.62,928 3.414,929 3.408,930 4.481,931 3.399,932 0.095,933 0.082,934 0.166,935 0.094,936 0.076,937 5.055,938 0.078,939 4.338,940 0.046,941 8.818,942 0.342,943 4.984,944 0.072,945 4.034,946 4.136,947 2.443,948 18.108,949 3.825,950 1.799,951 1.769,952 2.041,953 1.974,954 1.383,955 1.987,956 1.78,957 1.748,958 1.958,959 1.948,960 1.349,961 1.956,962 1.766,963 1.727,964 1.93,965 1.903,966 1.271,967 1.902,968 1.715,969 1.684,970 1.922,971 1.884,972 1.181,973 1.887,974 1.663,975 1.602,976 1.914,977 1.851,978 1.168,979 1.876,980 1.649,981 1.593,982 1.876,983 1.822,984 1.13,985 1.846,986 1.596,987 1.553,988 1.856,989 1.791,990 1.066,991 1.809,992 1.547,993 1.495,994 1.772,995 1.733,996 0.98,997 1.747,998 4.673,1000 6.047,1001 3.434,1002 7.617,1003 6.075,1004 9.299,1005 8.4,1006 11.057,1007 15.616,1008 13.164,1009 6.386,1010 37.62,1011 -6.718,1012 -5.109,1013 61.635,1014 151.387,1015 319.878,1016 511.94,1017 612.769,1018 648.543,1019 656.543,1020 238.268,1021 9.203,1022 156.25,1023 156.25,1024 22,1025 13.726,1026 3,1027 3,1028 103.215,1029 225,1030 366,1031 0.224,1032 375.967,1033 705.73,1034 909.12,1035 122179,1036 37.018,1037 0.74,1038 0.626,1039 37.018,1040 31.297,1041 23.609,1042 0.445,1043 0.347,1044 18.112,1045 22.516,1046 17.429,1047 14.53,1048 23.609,1049 18.376,1050 22.049,1051 0.279,1052 0.184,1053 22.049,1054 14.547,1055 18.084,1056 0.163,1057 0.096,1058 18.084,1059 10.698,1060 15.551,1061 0.096,1062 0.05,1063 15.551,1064 8.023,1065 12.471,1066 0.056,1067 0.026,1068 12.471,1069 5.814,1070 0.337,1071 149.66,1072 0.175,1073 41.309,1074 0.666,1075 264,1076 831.15,1077 304.915,1078 752.454,1079 1004.32,1080 702,1081 322,1082 725.131,1083 363.476,1084 706.582,1085 1067.8,1086 666,1087 7.699} {0 CHEMBL2332553,1 1.423,2 14.923,3 5.694,4 32.417,5 188.629,6 6.613,8 4.774,9 4.883,10 4.214,11 4.207,12 5.782,13 4.183,14 5.411,15 5.587,16 4.652,17 4.615,18 6.439,19 4.581,20 5.725,21 5.905,22 4.86,23 4.837,24 6.763,25 4.809,26 5.899,27 6.08,28 5.003,29 4.991,30 6.953,31 4.958,32 6.032,33 6.22,34 5.107,35 5.094,36 7.134,37 5.059,38 6.103,39 6.29,40 5.203,41 5.176,42 7.241,43 5.139,44 6.209,45 6.404,46 5.186,47 5.226,48 7.382,49 5.172,50 6.218,51 6.439,52 5.139,53 5.243,54 7.348,55 5.163,56 0.081,57 1.429,58 26.619,59 11.578,60 22.226,61 15.134,62 0.958,63 2.287,64 53.119,65 18.618,66 105.059,67 25.569,68 1.65,69 2.913,70 74.589,71 23.354,72 165.069,73 32.144,74 1.956,75 3.432,76 88.904,77 27.488,78 198.383,79 37.967,80 2.575,81 3.815,82 102.504,83 30.786,84 275.785,85 42.642,86 2.634,87 4.176,88 109.303,89 33.408,90 291.286,91 46.719,92 3.507,93 4.447,94 123.193,95 35.794,96 384.452,97 50.2,98 2.706,99 4.551,100 122.12,101 37.487,102 371.245,103 53.522,104 283,105 81,106 0.206,107 0.441,108 0.719,109 0.857,110 0.892,111 0.895,112 3.973,113 1.034,114 -5.87,115 -5.73,116 -5.33,117 35.1,118 9,119 10,120 1,121 2,122 1,124 1,125 3,128 5,129 14,130 6,131 20,133 13,134 2,135 18,136 3,138 3,139 8,140 6,141 26,142 1,144 2,145 15,146 7,147 20,148 2,150 4,151 16,152 9,153 28,154 2,156 1,157 24,158 13,159 23,160 2,162 2,163 20,164 6,165 30,166 2,167 2,168 26,169 8,170 27,172 4,173 20,174 6622,175 34.058,176 34.058,177 34.058,178 34.058,179 34.058,180 32.429,181 38.803,182 20.2,183 34.932,184 26.945,185 26.945,186 26.945,187 26.945,188 26.945,189 24.552,190 46.614,191 9.366,192 28.328,193 5.371,194 3.744,195 1.819,196 0.868,197 0.62,198 0.602,199 4.653,200 1591,201 6.745,203 291.276,205 127.71,206 157.354,208 374.072,211 2.118,212 105.767,213 0.25,214 0.33,215 0.5,216 0.8,217 0.33,219 0.46,220 116.5,221 776,222 5.055,223 4.338,224 8.818,225 4.984,226 4.034,227 4.136,228 2.443,229 18.108,230 3.825,231 4.662,232 3.969,233 7.735,234 4.549,235 3.587,236 3.829,237 2.443,238 14.437,239 3.446,240 4.186,241 3.754,242 6.966,243 3.994,244 3.043,245 3.41,246 11.177,247 2.887,248 4.041,249 3.698,250 6.771,251 3.765,252 2.842,253 3.273,254 1.845,255 10.688,256 2.649,257 3.977,258 3.68,259 6.11,260 3.668,261 2.678,262 3.148,263 1.739,264 8.528,265 2.603,266 3.702,267 3.562,268 5.839,269 3.414,270 2.457,271 2.866,272 1.309,273 7.754,274 2.336,275 3.652,276 3.299,277 5.518,278 3.326,279 2.356,280 2.822,281 0.91,282 6.777,283 2.269,284 3.427,285 3.225,286 5.397,287 3.144,288 2.189,289 2.558,290 0.86,291 6.524,292 2.073,293 3.368,294 2.812,295 5.219,296 3.068,297 2.106,298 2.411,299 0.677,300 6.12,301 2.027,302 3.24,303 2.693,304 5.189,305 3.044,306 2.057,307 2.263,308 0.32,309 5.666,310 1.98,311 2.902,312 2.287,313 4.957,314 2.803,315 1.817,316 1.892,317 0.286,318 5.331,319 1.79,320 2.866,321 2.263,322 4.856,323 2.679,324 1.698,325 1.83,326 0.286,327 4.941,328 1.658,329 2.787,330 2.259,331 4.542,332 2.566,333 1.671,334 1.78,335 0.286,336 4.097,337 1.476,338 2.693,339 2.138,340 4.193,341 2.432,342 1.568,343 1.674,345 3.504,346 1.354,347 2.583,348 1.878,349 3.99,350 2.351,351 1.405,352 1.57,353 3.06,354 1.303,355 23.9,356 0.46,357 1.649,358 0.032,359 42.75,360 0.822,361 10,362 0.192,363 32.75,364 0.63,365 94.155,366 1.811,367 63.7,368 0.574,369 47.382,370 0.911,371 7.485,372 0.144,373 17.124,374 0.329,375 0.258,376 0.063,377 0.293,378 0.778,379 1.519,380 0.889,381 1.458,382 0.677,383 1.233,384 0.826,385 1.183,386 0.812,387 1.149,388 0.568,389 1,390 1.273,391 1.068,392 0.995,393 1.019,394 0.987,395 0.953,396 1.285,397 1.096,398 1.047,399 1.075,400 1.163,401 1.013,402 1.328,403 1.015,404 1.034,405 0.982,406 1.249,407 0.947,408 1.152,409 1.133,410 0.989,411 1.087,412 1.176,413 1.011,414 1.331,415 0.998,416 1.141,417 0.998,418 1.291,419 1.021,420 1.082,421 1.041,422 1.002,423 1.027,424 1.071,425 0.999,426 13.5,427 0.698,428 8,429 7,430 5.04,431 4.294,432 3.326,433 2.397,434 1.639,435 1.121,436 38530,437 95889,438 1.926,439 53.2,440 27,441 9,442 1,443 1,444 9,445 9,446 3,447 1.874,448 1.738,449 3.675,450 -0.394,451 157.954,452 1.423,453 3.05,454 4.975,455 5.927,456 6.175,457 6.193,458 3.288,459 5.393,460 5.654,461 3.905,462 5177.46,463 10.167,464 98687.9,465 754.18,466 1.785,467 5.576,468 0.245,469 0.008,470 0.099,471 0.071,472 0.045,473 0.035,474 0.025,475 0.019,476 0.013,477 0.011,478 0.571,479 0.17,480 0.5,481 2.277,482 306.313,483 -0.023,484 -0.147,485 0.054,486 -0.11,487 -0.06,488 -0.024,489 0.155,490 -0.026,491 0.179,492 -0.013,493 0.127,494 0.074,495 -0.026,496 0.018,497 0.051,498 0.043,499 -0.035,500 0.062,501 -0.032,502 -0.009,503 0.001,504 -0.022,505 -0.08,506 -0.005,507 -0.014,508 0.033,509 0.025,510 0.045,511 -0.041,512 0.044,513 0.074,514 -0.061,515 0.053,516 -0.043,517 0.024,518 -0.005,519 0.002,520 0.035,521 -0.077,522 0.001,523 0.019,524 -0.049,525 0.011,526 -0.023,527 0.011,528 -0.017,529 0.097,530 -0.004,531 3.351,532 7.236,533 0.308,534 79.963,535 1.006,536 1.136,537 4.64,538 21.526,539 0.608,540 4.025,541 4.407,542 4.736,543 5.106,544 5.429,545 5.771,546 6.052,547 6.31,548 6.521,549 6.676,550 8.265,551 0.575,552 733.99,553 4.025,554 5.609,555 6.494,556 7.435,557 8.372,558 9.342,559 10.306,560 11.292,561 12.273,562 13.268,563 0.9,564 1,569 111,570 7,572 55,573 114,574 39,578 3,579 4,580 10,581 9,582 5,583 14,584 9,585 30,586 4,587 7,588 4,589 1,590 1,591 8,592 59,593 13,594 1,595 13,596 1,597 0.25,598 12,600 1,602 1,604 3,606 1,610 4,611 1,612 3,613 1,614 3,615 1,616 9,617 52,618 1,619 12,620 7,621 6,622 3,623 10.8,624 1,625 4,626 2,627 5,628 29.917,629 22.317,630 11.715,631 7.646,632 0.881,633 1.095,634 0.867,635 14.466,636 10.196,637 4.143,638 4.605,639 4.963,640 5.389,641 5.753,642 6.163,643 6.515,644 6.844,645 7.115,646 7.341,647 0.909,648 98,649 20.025,650 9.106,651 7.896,652 37.184,653 30.997,654 2.396,655 124.583,656 682.724,657 166.57,658 16.786,659 220.262,660 166.57,661 902.986,662 16.786,663 79.427,664 34.53,665 52.16,666 156.159,667 81.342,668 11.771,669 670.953,670 682.724,671 183.355,672 220.262,673 541.471,674 296.832,675 64.683,677 130.742,678 43.137,679 9.476,680 682.724,681 237.048,682 166.57,683 682.724,684 77.667,685 88.903,686 237.048,687 682.724,688 237.048,689 166.57,690 0.579,691 0.337,692 0.184,693 0.107,694 35,695 20,696 0.184,697 21,698 3,699 1.375,700 5.037,701 629.866,702 0.375,703 16,704 294.423,705 42.289,706 17.788,707 8.61,708 237.048,711 42.683,712 1086.34,713 62,714 53.113,715 1.618,716 4.697,717 -0.823,718 111.654,719 126.052,720 0.209,721 0.449,722 0.732,723 0.872,724 0.909,725 0.911,726 5.476,727 2.189,728 6.561,729 6.777,730 5.094,731 5.293,732 3.926,733 7.557,734 4.993,735 6.686,736 2.106,737 8.247,738 6.524,739 5.056,740 5.323,741 3.382,742 9.131,743 4.921,744 8.041,745 2.057,746 10.068,747 6.12,748 6.907,749 7.277,750 5.195,751 12.358,752 6.708,753 9.435,754 1.817,755 11.977,756 5.666,757 7.719,758 8.093,759 5.432,760 14.82,761 7.479,762 10.871,763 1.698,764 13.948,765 5.331,766 9.165,767 9.623,768 6.728,769 17.746,770 8.869,771 12.337,772 1.671,773 15.963,774 4.941,775 10.322,776 10.759,777 7.299,778 20.493,779 9.978,780 13.828,781 1.568,782 18.012,783 4.097,784 11.677,785 12.168,786 8.385,787 23.368,788 11.281,789 4.034,790 1.405,791 20.087,792 3.504,793 12.964,794 13.439,795 9.116,796 26.204,797 12.516,798 3.587,799 18.108,800 22.182,801 3.06,802 14.312,803 14.817,804 10.104,805 29.078,806 13.812,807 3.043,808 14.437,809 24.292,810 4.136,811 15.648,812 16.149,813 10.915,814 31.945,815 15.095,816 2.842,817 11.177,818 26.414,819 3.829,820 17.005,821 17.526,822 11.855,823 34.825,824 16.399,825 2.678,826 10.688,827 28.546,828 3.41,829 18.363,830 18.888,831 12.707,832 37.706,833 17.704,834 2.457,835 8.528,836 30.686,837 3.273,838 19.729,839 20.271,840 13.623,841 40.592,842 19.017,843 2.356,844 7.754,845 32.832,846 3.148,847 21.098,848 21.65,849 14.495,850 43.479,851 20.332,852 39119,853 62024,854 34.096,855 67.54,856 83.324,857 86.703,858 90.738,859 82.446,860 82.393,861 90.865,862 31.692,863 257.659,864 78.299,865 6.055,866 6.299,867 8.771,868 6.13,869 6.034,870 6.739,871 4.181,872 27.901,873 5.825,874 37.564,875 1.515,876 1.576,877 1.65,878 1.499,879 1.498,880 1.652,881 0.576,882 4.685,883 1.424,884 4.113,885 4.127,886 4.06,887 3.991,888 7.439,889 4.003,890 3.87,891 3.888,892 3.816,893 3.699,894 7.431,895 3.723,896 3.781,897 3.84,898 3.66,899 3.656,900 7.43,901 3.64,902 3.737,903 3.766,904 3.63,905 3.61,906 7.43,907 3.61,908 3.703,909 3.743,910 3.601,911 3.528,912 6.446,913 3.534,914 3.615,915 3.661,916 3.513,917 3.449,918 4.958,919 3.448,920 3.611,921 3.646,922 3.472,923 3.41,924 4.694,925 3.414,926 3.565,927 3.62,928 3.423,929 3.4,930 4.579,931 3.397,932 0.092,933 0.079,934 0.16,935 0.091,936 0.073,937 5.055,938 0.075,939 4.338,940 0.044,941 8.818,942 0.329,943 4.984,944 0.07,945 4.034,946 4.136,947 2.443,948 18.108,949 3.825,950 1.799,951 1.769,952 2.041,953 1.974,954 1.383,955 1.987,956 1.78,957 1.748,958 1.958,959 1.947,960 1.349,961 1.956,962 1.765,963 1.727,964 1.922,965 1.902,966 1.271,967 1.899,968 1.715,969 1.684,970 1.914,971 1.884,972 1.168,973 1.887,974 1.65,975 1.595,976 1.878,977 1.849,978 1.13,979 1.857,980 1.608,981 1.558,982 1.856,983 1.823,984 1.083,985 1.84,986 1.596,987 1.553,988 1.856,989 1.791,990 1.066,991 1.809,992 1.547,993 1.495,994 1.772,995 1.733,996 0.98,997 1.747,998 4.71,1000 6.075,1001 3.434,1002 7.637,1003 6.075,1004 9.312,1005 8.4,1006 11.065,1007 15.448,1008 13.236,1009 6.199,1010 43.223,1011 -6.894,1012 -5.234,1013 63.876,1014 157.954,1015 338.57,1016 552.235,1017 657.876,1018 685.386,1019 687.386,1020 252.032,1021 9.315,1022 165.48,1023 165.48,1024 22,1025 13.733,1026 3,1027 3,1028 110.054,1029 246,1030 386,1031 0.219,1032 389.556,1033 731.82,1034 942.276,1035 141107,1036 38.432,1037 0.739,1038 0.623,1039 38.432,1040 32.412,1041 24.609,1042 0.447,1043 0.345,1044 18.65,1045 23.353,1046 17.974,1047 14.922,1048 24.609,1049 18.954,1050 22.756,1051 0.281,1052 0.182,1053 22.756,1054 14.744,1055 18.603,1056 0.165,1057 0.096,1058 18.603,1059 10.898,1060 15.825,1061 0.096,1062 0.049,1063 15.825,1064 8.113,1065 12.755,1066 0.056,1067 0.026,1068 12.755,1069 5.879,1070 0.331,1071 156.66,1072 0.171,1073 42.772,1074 0.646,1075 272,1076 882.886,1077 315.793,1078 793.594,1079 1055.12,1080 742,1081 330,1082 752.768,1083 373.802,1084 732.085,1085 1104.78,1086 690,1087 7.102} {0 CHEMBL2332554,1 1.387,2 13.333,3 5.52,4 30.472,5 160.305,6 6.805,8 4.603,9 4.705,10 4.072,11 4.06,12 5.632,13 4.039,14 5.226,15 5.397,16 4.5,17 4.462,18 6.293,19 4.427,20 5.543,21 5.718,22 4.692,23 4.676,24 6.577,25 4.646,26 5.701,27 5.875,28 4.835,29 4.813,30 6.756,31 4.787,32 5.843,33 6.017,34 4.951,35 4.907,36 6.987,37 4.885,38 5.888,39 6.068,40 5.004,41 4.971,42 7.044,43 4.939,44 5.958,45 6.141,46 4.968,47 4.997,48 7.225,49 4.944,50 5.979,51 6.201,52 4.879,53 4.977,54 7.143,55 4.9,56 0.077,57 1.192,58 21.503,59 9.965,60 18.098,61 12.628,62 0.855,63 1.923,64 43.166,65 16.153,66 100.047,67 21.62,68 1.383,69 2.453,70 61.222,71 20.313,72 143.513,73 27.049,74 1.49,75 2.84,76 71.822,77 23.427,78 175.309,79 31.161,80 2.522,81 3.143,82 84.725,83 25.807,84 258.467,85 34.311,86 2.138,87 3.376,88 87.228,89 27.949,90 235.769,91 37.618,92 2.872,93 3.522,94 94.871,95 29.238,96 367.754,97 39.591,98 2.359,99 3.536,100 96.802,101 29.704,102 315.368,103 41.451,104 224,105 73,106 0.208,107 0.435,108 0.701,109 0.85,110 0.885,111 0.888,112 3.833,113 1.015,114 -5.6,115 -5.47,116 -5.1,117 36.6,118 8,119 9,120 1,124 1,125 3,128 5,129 14,130 5,131 16,133 13,134 4,135 20,139 8,140 3,141 25,145 13,146 9,147 21,151 16,152 8,153 22,157 22,158 12,159 24,163 18,164 6,165 25,168 22,169 6,170 24,173 19,174 4632,175 29.257,176 29.257,177 29.257,178 29.257,179 29.257,180 27.744,181 32.537,182 16.991,183 29.779,184 23.49,185 23.49,186 23.49,187 23.49,188 23.49,189 21.248,190 39.944,191 7.837,192 24.361,193 5.152,194 3.634,195 1.851,196 0.855,197 0.624,198 0.603,199 4.507,200 1242,201 6.403,202 54.328,203 177.168,204 108.129,205 117.862,208 350.882,209 192.929,211 1.733,212 91.563,213 0.25,214 0.5,215 0.5,216 0.8,217 0.33,218 0.5,219 0.55,220 101,221 600,222 5.215,223 4.65,224 9.025,225 5.136,226 4.192,227 4.284,228 2.523,229 19.324,230 3.95,231 4.677,232 3.993,233 7.735,234 4.56,235 3.596,236 3.873,237 2.443,238 14.449,239 3.463,240 4.187,241 3.756,242 6.867,243 3.994,244 3.043,245 3.409,246 11.105,247 2.887,248 4.039,249 3.706,250 6.722,251 3.673,252 2.682,253 3.274,254 2.443,255 9.957,256 2.645,257 3.769,258 3.68,259 6.104,260 3.561,261 2.605,262 2.91,263 1.739,264 8.479,265 2.476,266 3.703,267 3.565,268 5.838,269 3.415,270 2.458,271 2.866,272 1.111,273 7.747,274 2.337,275 3.53,276 3.401,277 5.504,278 3.265,279 2.274,280 2.651,281 0.91,282 6.603,283 2.232,284 3.423,285 3.22,286 5.302,287 3.115,288 2.15,289 2.552,290 0.88,291 6.222,292 2.051,293 3.316,294 2.875,295 5.173,296 3.056,297 2.058,298 2.35,299 0.286,300 5.63,301 2.021,302 2.913,303 2.444,304 4.94,305 2.802,306 1.815,307 1.894,308 0.286,309 5.041,310 1.789,311 2.879,312 2.262,313 4.849,314 2.684,315 1.699,316 1.868,317 0.286,318 4.94,319 1.662,320 2.787,321 2.147,322 4.541,323 2.58,324 1.64,325 1.779,326 0.14,327 4.094,328 1.512,329 2.777,330 1.878,331 4,332 2.367,333 1.408,334 1.724,336 3.503,337 1.332,338 2.321,339 1.828,340 3.995,341 2.229,342 1.23,343 1.276,345 2.977,346 1.225,347 2.276,348 1.382,349 3.914,350 2.14,351 1.16,352 1.258,353 2.321,354 1.122,355 20.667,356 0.459,357 1.558,358 0.035,359 38.25,360 0.85,361 10,362 0.222,363 28.25,364 0.628,365 74.617,366 1.658,367 54.333,368 0.584,369 39.855,370 0.886,371 6.579,372 0.146,373 14.62,374 0.325,375 0.274,376 0.073,377 0.315,378 0.713,379 1.446,380 0.841,381 1.413,382 0.582,383 1.194,384 0.674,385 1.162,386 0.748,387 1.139,388 0.47,389 0.986,390 1.176,391 1.055,392 0.973,393 1.031,394 0.877,395 0.963,396 1.27,397 1.106,398 1.009,399 1.076,400 1.086,401 0.993,402 1.356,403 0.946,404 1.051,405 0.927,406 1.23,407 0.916,408 1.144,409 1.115,410 0.983,411 1.091,412 1.071,413 1.011,414 1.205,415 1.078,416 1.128,417 1.075,418 1.285,419 1.082,420 1.113,421 0.969,422 0.993,423 0.961,424 1.101,425 0.95,426 12.5,427 0.475,428 7.556,429 6,430 4.345,431 3.832,432 2.909,433 1.97,434 1.343,435 0.804,436 26408,437 68465,438 1.928,439 51.6,440 27,441 5,444 7,445 6,446 3,447 1.841,448 1.725,449 3.516,450 -0.751,451 129.036,452 1.387,453 2.905,454 4.689,455 5.684,456 5.915,457 5.937,458 3.072,459 5.314,460 5.448,461 3.753,462 3715.77,463 9.748,464 64250.3,465 608.142,466 1.826,467 5.358,468 0.26,469 0.008,470 0.108,471 0.072,472 0.046,473 0.036,474 0.026,475 0.019,476 0.014,477 0.011,478 0.601,479 0.17,480 0.5,481 2.269,482 254.253,483 -0.012,484 -0.118,485 0.058,486 -0.099,487 -0.035,488 -0.017,489 0.212,490 -0.025,491 0.208,492 -0.009,493 0.163,494 0.084,495 -0.022,496 0.017,497 0.043,498 0.024,499 -0.044,500 0.046,501 -0.08,502 -0.04,503 0.014,504 -0.028,505 -0.098,506 0.009,507 -0.008,508 0.083,509 0.007,510 0.079,511 -0.074,512 0.051,513 0.043,514 -0.064,515 0.041,516 -0.057,517 0.006,518 -0.015,519 0.054,520 -0.052,521 -0.089,522 -0.067,523 0.049,524 -0.106,525 -0.013,526 0.011,527 0.019,528 0.015,529 0.052,530 0.024,531 2.694,532 6.358,533 0.311,534 59.837,535 1.009,536 1.132,537 4.37,538 19.097,539 0.616,540 3.892,541 4.304,542 4.635,543 5.004,544 5.333,545 5.663,546 5.922,547 6.161,548 6.332,549 6.431,550 7.502,551 0.586,552 632.82,553 3.892,554 5.493,555 6.395,556 7.358,557 8.317,558 9.309,559 10.297,560 11.306,561 12.311,562 13.33,569 93,570 7,572 48,573 96,574 34,578 3,579 4,580 10,581 8,582 5,583 13,584 9,585 25,586 4,587 7,588 5,589 1,591 8,592 48,593 11,595 11,597 0.25,598 11,601 1,603 1,604 2,605 1,608 1,610 5,611 1,612 3,614 1,615 1,616 8,617 45,619 9,620 6,621 5,622 3,623 11.8,625 5,626 1,627 5,628 26.083,629 19.083,630 10.007,631 6.444,632 0.677,633 1.076,634 0.883,635 10.857,636 9.54,637 4.025,638 4.511,639 4.868,640 5.273,641 5.649,642 6.054,643 6.373,644 6.668,645 6.893,646 7.071,647 1,648 83,649 17.27,650 7.926,651 7.972,652 32.02,653 27.162,654 2.472,655 111.25,656 565.013,657 148.402,659 191.724,660 148.402,661 756.737,663 70.602,664 22.811,665 9.476,666 172.681,667 64.556,669 565.013,670 565.013,671 148.402,672 191.724,673 459.073,674 286.664,675 11,677 93.412,678 45.513,679 9.476,680 565.013,681 191.724,682 148.402,683 565.013,684 68.324,685 80.078,686 191.724,687 565.013,688 191.724,689 148.402,690 0.587,691 0.341,692 0.184,693 0.106,694 34,695 19,696 0.177,697 17,698 3,699 1.429,700 4.649,701 516.76,702 0.429,703 14,704 245.133,705 35.477,706 13.772,707 6.584,708 191.724,712 905.139,713 55,714 65.301,715 1.616,717 -1.492,718 93.807,719 105.268,720 0.212,721 0.444,722 0.717,723 0.869,724 0.905,725 0.908,726 5.375,727 2.15,728 6.482,729 6.603,730 4.99,731 5.198,732 3.982,733 7.515,734 4.909,735 6.611,736 2.058,737 8.193,738 6.222,739 5.056,740 5.323,741 3.546,742 9.218,743 4.928,744 7.993,745 1.815,746 10.039,747 5.63,748 6.878,749 7.236,750 5.373,751 12.462,752 6.695,753 9.415,754 1.699,755 11.975,756 5.041,757 7.779,758 8.135,759 5.674,760 15.045,761 7.538,762 10.881,763 1.64,764 13.974,765 4.94,766 9.237,767 9.656,768 6.987,769 18.022,770 8.939,771 12.38,772 1.408,773 16.018,774 4.094,775 10.464,776 10.861,777 7.598,778 20.867,779 10.103,780 13.905,781 1.23,782 18.097,783 3.503,784 11.853,785 12.285,786 8.698,787 23.809,788 11.433,789 4.192,790 1.16,791 20.202,792 2.977,793 13.195,794 13.614,795 9.456,796 26.729,797 12.713,798 3.596,799 19.324,800 22.327,801 2.321,802 14.586,803 15.022,804 10.457,805 29.674,806 14.042,807 3.043,808 14.449,809 24.468,810 4.284,811 15.971,812 16.404,813 11.288,814 32.617,815 15.365,816 2.682,817 11.105,818 26.62,819 3.873,820 17.373,821 17.816,822 12.24,823 35.569,824 16.705,825 2.605,826 9.957,827 28.782,828 3.409,829 18.777,830 19.224,831 13.108,832 38.521,833 18.047,834 2.458,835 8.479,836 30.951,837 3.274,838 20.187,839 20.645,840 14.036,841 41.477,842 19.396,843 2.274,844 7.747,845 33.125,846 2.91,847 21.601,848 22.067,849 14.922,850 44.434,851 20.748,852 26780,853 43418,854 29.531,855 57.273,856 73.606,857 77.207,858 81.065,859 72.66,860 72.537,861 80.723,862 30.978,863 233.836,864 69.818,865 6.215,866 6.607,867 8.978,868 6.279,869 6.192,870 6.886,871 4.324,872 28.985,873 5.95,874 33.019,875 1.533,876 1.608,877 1.689,878 1.514,879 1.511,880 1.682,881 0.645,882 4.872,883 1.455,884 4.136,885 4.141,886 4.093,887 4.01,888 7.441,889 4.026,890 3.873,891 3.881,892 3.822,893 3.71,894 7.431,895 3.734,896 3.775,897 3.831,898 3.647,899 3.652,900 7.43,901 3.635,902 3.725,903 3.756,904 3.625,905 3.606,906 7.43,907 3.606,908 3.696,909 3.735,910 3.593,911 3.52,912 7.43,913 3.523,914 3.615,915 3.65,916 3.508,917 3.438,918 4.877,919 3.443,920 3.567,921 3.621,922 3.427,923 3.409,924 4.647,925 3.4,926 3.421,927 3.466,928 3.286,929 3.206,930 4.464,931 3.219,932 0.109,933 0.097,934 0.188,935 0.107,936 0.087,937 5.215,938 0.089,939 4.65,940 0.053,941 9.025,942 0.403,943 5.136,944 0.082,945 4.192,946 4.284,947 2.523,948 19.324,949 3.95,950 1.796,951 1.763,952 2.041,953 1.966,954 1.382,955 1.986,956 1.776,957 1.728,958 1.951,959 1.938,960 1.341,961 1.944,962 1.738,963 1.712,964 1.922,965 1.892,966 1.229,967 1.892,968 1.695,969 1.662,970 1.914,971 1.87,972 1.166,973 1.882,974 1.644,975 1.593,976 1.857,977 1.8,978 1.13,979 1.817,980 1.583,981 1.53,982 1.843,983 1.781,984 1.051,985 1.802,986 1.498,987 1.456,988 1.72,989 1.681,990 0.978,991 1.691,992 1.414,993 1.383,994 1.676,995 1.659,996 0.83,997 1.657,998 4.575,999 1.946,1000 5.964,1001 4.511,1002 7.561,1003 6.874,1004 9.283,1005 9.106,1006 11.093,1007 13.54,1009 5.39,1010 36.368,1011 -5.197,1012 -4.276,1013 54.506,1014 129.036,1015 270.205,1016 436.045,1017 528.593,1018 550.103,1019 552.103,1020 199.631,1021 8.863,1022 144.03,1023 144.03,1024 20,1025 13.781,1026 3,1027 3,1028 87.206,1029 190,1030 316,1031 0.221,1032 330.803,1033 625.53,1034 798.92,1035 80963,1036 33.319,1037 0.74,1038 0.618,1039 33.319,1040 27.819,1041 21.2,1042 0.442,1043 0.338,1044 15.999,1045 20.164,1046 15.396,1047 12.794,1048 21.2,1049 16.244,1050 20.093,1051 0.275,1052 0.179,1053 20.093,1054 13.085,1055 16.274,1056 0.16,1057 0.095,1058 16.274,1059 9.678,1060 13.804,1061 0.093,1062 0.049,1063 13.804,1064 7.205,1065 11.12,1066 0.054,1067 0.025,1068 11.12,1069 5.214,1070 0.334,1071 134.819,1072 0.184,1073 38.11,1074 0.656,1075 242,1076 799.091,1077 280.86,1078 719.562,1079 956.69,1080 670,1081 299,1082 689.182,1083 338.532,1084 669.969,1085 1015.14,1086 631,1087 7.886} {0 CHEMBL96926,1 1.396,2 13.37,3 4.754,4 22.597,5 163.815,6 6.78,8 4.628,9 4.731,10 4.076,11 4.066,12 5.695,13 4.046,14 5.25,15 5.418,16 4.531,17 4.481,18 6.353,19 4.45,20 5.598,21 5.766,22 4.774,23 4.717,24 6.777,25 4.697,26 5.797,27 5.971,28 4.897,29 4.863,30 6.942,31 4.84,32 5.907,33 6.086,34 4.994,35 4.95,36 7.096,37 4.928,38 5.955,39 6.132,40 5.077,41 5.019,42 7.202,43 4.993,44 6.057,45 6.243,46 5.025,47 5.05,48 7.362,49 4.997,50 6.051,51 6.276,52 4.94,53 5.023,54 7.285,55 4.949,56 0.139,57 1.214,58 22.343,59 10.119,60 30.947,61 12.877,62 0.895,63 1.96,64 44.343,65 16.423,66 115.404,67 22.111,68 1.656,69 2.548,70 65.076,71 21.017,72 220.518,73 28.254,74 2.035,75 2.998,76 80.233,77 24.613,78 265.103,79 33.248,80 2.736,81 3.28,82 90.727,83 26.929,84 324.049,85 36.492,86 2.517,87 3.529,88 93.867,89 29.126,90 331.417,91 39.712,92 3.515,93 3.721,94 105.972,95 30.813,96 468.527,97 42.511,98 2.732,99 3.684,100 104.584,101 30.913,102 420.607,103 43.896,104 280,105 72,106 0.208,107 0.45,108 0.711,109 0.857,110 0.891,111 0.894,112 3.854,113 1.018,114 -4.88,115 -4.79,116 -4.5,117 35.4,118 8,119 9,120 1,124 1,125 3,128 5,129 14,130 5,131 15,132 1,133 13,134 1,135 18,136 4,137 1,138 3,139 8,140 3,141 23,142 2,144 4,145 13,146 7,147 18,148 2,150 5,151 16,152 6,153 21,154 4,156 4,157 22,158 11,159 22,160 3,162 3,163 18,164 4,165 23,166 3,167 4,168 22,169 6,170 21,171 2,172 5,173 19,174 4832,175 29.412,176 29.412,177 29.412,178 29.412,179 29.412,180 27.899,181 31.866,182 17.083,183 29.907,184 23.451,185 23.451,186 23.451,187 23.451,188 23.451,189 21.207,190 37.651,191 7.864,192 24.28,193 5.189,194 3.562,195 1.814,196 0.829,197 0.605,198 0.584,199 4.521,200 1243,201 6.403,203 191.447,205 128.607,208 380.237,211 1.733,212 107.617,213 0.5,214 0.5,215 0.5,216 0.8,217 0.33,219 0.52,220 104,221 615,222 5.036,223 4.447,224 8.752,225 4.958,226 4.001,227 4.141,228 2.515,229 17.674,230 3.821,231 4.651,232 3.988,233 7.73,234 4.541,235 3.576,236 3.82,237 2.443,238 14.401,239 3.443,240 4.187,241 3.756,242 6.856,243 3.994,244 3.043,245 3.409,246 11.086,247 2.887,248 4.038,249 3.709,250 6.719,251 3.674,252 2.69,253 3.273,254 2.443,255 9.941,256 2.646,257 3.814,258 3.68,259 6.1,260 3.63,261 2.669,262 2.94,263 1.739,264 8.477,265 2.536,266 3.702,267 3.572,268 5.837,269 3.414,270 2.456,271 2.866,272 1.066,273 7.742,274 2.337,275 3.567,276 3.367,277 5.501,278 3.288,279 2.302,280 2.693,281 0.91,282 6.611,283 2.248,284 3.424,285 3.221,286 5.278,287 3.102,288 2.136,289 2.554,290 0.38,291 6.188,292 2.043,293 3.295,294 2.848,295 5.148,296 3.057,297 2.059,298 2.327,299 0.286,300 5.607,301 2.021,302 2.902,303 2.458,304 4.935,305 2.804,306 1.817,307 1.89,308 0.286,309 4.994,310 1.79,311 2.881,312 2.27,313 4.843,314 2.681,315 1.692,316 1.853,317 0.286,318 4.769,319 1.662,320 2.787,321 2.147,322 4.541,323 2.529,324 1.593,325 1.781,327 4.057,328 1.464,329 2.752,330 1.91,331 3.995,332 2.367,333 1.41,334 1.698,336 3.503,337 1.332,338 2.339,339 1.828,340 3.914,341 2.229,342 1.23,343 1.299,345 2.991,346 1.224,347 2.276,348 1.539,349 3.771,350 2.162,351 1.182,352 1.258,353 2.324,354 1.142,355 21,356 0.457,357 1.68,358 0.037,359 38.25,360 0.832,361 10,362 0.217,363 28.25,364 0.614,365 79.008,366 1.718,367 56.4,368 0.587,369 43.634,370 0.949,371 6.688,372 0.145,373 14.804,374 0.322,375 0.302,376 0.071,377 0.31,378 0.766,379 1.436,380 0.875,381 1.407,382 0.684,383 1.202,384 0.669,385 1.201,386 0.743,387 1.175,388 0.528,389 1.005,390 1.127,391 1.105,392 0.958,393 1.078,394 0.909,395 0.989,396 1.308,397 1.083,398 1.052,399 1.058,400 1.132,401 0.998,402 1.311,403 0.961,404 1.038,405 0.941,406 1.172,407 0.922,408 1.117,409 1.145,410 0.98,411 1.121,412 1.117,413 1.03,414 1.236,415 1.044,416 1.148,417 1.043,418 1.258,419 1.069,420 1.085,421 0.969,422 0.977,423 0.96,424 1.049,425 0.943,426 13,427 0.485,428 8,429 6.528,430 4.71,431 4.012,432 3.083,433 2.004,434 1.372,435 0.83,436 26503,437 72474,438 1.872,439 52.1,440 27,441 5,443 2,444 7,445 6,446 3,447 1.846,448 1.668,449 3.506,450 0.127,451 133.97,452 1.396,453 3.023,454 4.771,455 5.756,456 5.98,457 6.001,458 3.071,459 5.263,460 5.48,461 3.75,462 3881.52,463 9.814,464 67729.6,465 632.156,466 1.826,467 5.379,468 0.271,469 0.008,470 0.111,471 0.073,472 0.048,473 0.037,474 0.026,475 0.019,476 0.014,477 0.01,478 0.617,479 0.17,480 0.63,481 2.254,482 261.017,483 -0.042,484 -0.076,485 0.031,486 -0.062,487 -0.069,488 -0.006,489 0.195,490 -0.034,491 0.208,492 -0.015,493 0.131,494 0.084,495 0.026,496 -0.011,497 0.061,498 -0.003,499 0.023,500 0.032,501 -0.077,502 -0.025,503 -0.015,504 -0.018,505 -0.089,506 -0.003,507 -0.024,508 0.072,509 0.013,510 0.072,511 -0.063,512 0.055,513 0.06,514 -0.082,515 0.045,516 -0.074,517 0.013,518 -0.026,519 0.034,520 -0.03,521 -0.1,522 -0.047,523 0.019,524 -0.1,525 -0.007,526 0.01,527 0.033,528 0.015,529 0.073,530 0.032,531 3.824,532 6.375,533 0.283,534 60.395,535 1.011,536 1.134,537 3.653,538 13.345,539 0.609,540 3.892,541 4.29,542 4.605,543 4.934,544 5.242,545 5.565,546 5.799,547 6.014,548 6.155,549 6.219,550 7.506,551 0.581,552 650.84,553 3.892,554 5.485,555 6.368,556 7.31,557 8.243,558 9.209,559 10.167,560 11.147,561 12.119,562 13.106,569 96,570 7,572 48,573 98,574 34,578 3,579 3,580 6,581 8,582 5,583 13,584 9,585 25,586 4,587 7,588 5,589 1,591 8,592 50,593 12,594 2,595 12,597 0.333,598 12,600 2,604 2,610 5,611 1,612 3,613 2,615 1,616 8,617 46,618 2,619 9,620 5,621 5,622 3,623 12.5,624 2,625 5,627 5,628 27.583,629 19.317,630 10.257,631 6.461,632 0.667,633 1.078,634 0.844,635 12.576,636 9.246,637 4.025,638 4.5,639 4.844,640 5.215,641 5.572,642 5.964,643 6.265,644 6.54,645 6.745,646 6.888,647 1,648 89,649 17.902,650 8.463,651 8.103,652 32.302,653 26.936,654 2.603,655 119.75,656 565.013,657 148.402,659 266.091,660 148.402,661 831.104,663 70.602,664 22.811,665 94.843,666 161.681,667 64.556,669 565.013,670 565.013,671 148.402,672 266.091,673 459.073,674 286.664,675 85.367,677 93.412,678 45.513,679 9.476,680 565.013,681 266.091,682 148.402,683 565.013,684 68.324,685 80.078,686 266.091,687 565.013,688 266.091,689 148.402,690 0.589,691 0.346,692 0.181,693 0.104,694 31,695 19,696 0.173,697 17,698 2,699 1.308,700 4.578,701 525.14,702 0.308,703 13,704 252.084,705 38.036,706 15.209,707 7.523,708 266.091,711 85.367,712 979.506,713 55,714 65.067,715 1.558,717 -3.189,718 97.018,719 108.893,720 0.212,721 0.459,722 0.725,723 0.874,724 0.908,725 0.911,726 5.366,727 2.136,728 6.457,729 6.611,730 4.977,731 5.187,732 3.954,733 7.463,734 4.899,735 6.594,736 2.059,737 8.159,738 6.188,739 5.017,740 5.293,741 3.546,742 9.061,743 4.899,744 7.961,745 1.817,746 9.992,747 5.607,748 6.817,749 7.194,750 5.36,751 12.268,752 6.652,753 9.363,754 1.692,755 11.91,756 4.994,757 7.669,758 8.059,759 5.674,760 14.716,761 7.459,762 10.805,763 1.593,764 13.886,765 4.769,766 9.094,767 9.563,768 6.978,769 17.624,770 8.839,771 12.276,772 1.41,773 15.903,774 4.057,775 10.263,776 10.728,777 7.594,778 20.346,779 9.961,780 13.77,781 1.23,782 17.951,783 3.503,784 11.609,785 12.126,786 8.689,787 23.199,788 11.262,789 4.001,790 1.182,791 20.022,792 2.991,793 12.895,794 13.414,795 9.449,796 26.009,797 12.501,798 3.576,799 17.674,800 22.112,801 2.324,802 14.236,803 14.79,804 10.446,805 28.858,806 13.796,807 3.043,808 14.401,809 24.217,810 4.141,811 15.566,812 16.132,813 11.277,814 31.698,815 15.081,816 2.69,817 11.086,818 26.333,819 3.82,820 16.916,821 17.509,822 12.227,823 34.553,824 16.384,825 2.669,826 9.941,827 28.458,828 3.409,829 18.267,830 18.878,831 13.094,832 37.407,833 17.688,834 2.456,835 8.477,836 30.591,837 3.273,838 19.625,839 20.262,840 14.021,841 40.266,842 19.001,843 2.302,844 7.742,845 32.729,846 2.94,847 20.986,848 21.646,849 14.906,850 43.127,851 20.315,852 27422,853 45659,854 28.838,855 58.489,856 73.605,857 77.205,858 80.294,859 72.66,860 72.57,861 80.768,862 29.592,863 230.701,864 69.899,865 6.036,866 6.401,867 8.705,868 6.042,869 6.001,870 6.743,871 4.309,872 27.307,873 5.821,874 35.642,875 1.533,876 1.608,877 1.673,878 1.514,879 1.512,880 1.683,881 0.616,882 4.806,883 1.456,884 4.094,885 4.105,886 4.041,887 3.979,888 7.441,889 3.99,890 3.817,891 3.848,892 3.759,893 3.662,894 7.431,895 3.669,896 3.772,897 3.809,898 3.642,899 3.636,900 7.431,901 3.632,902 3.721,903 3.753,904 3.623,905 3.597,906 7.43,907 3.6,908 3.69,909 3.724,910 3.592,911 3.512,912 7.43,913 3.517,914 3.615,915 3.65,916 3.507,917 3.437,918 6.486,919 3.443,920 3.566,921 3.62,922 3.426,923 3.409,924 6.397,925 3.4,926 3.427,927 3.47,928 3.294,929 3.209,930 4.721,931 3.223,932 0.105,933 0.093,934 0.182,935 0.103,936 0.083,937 5.036,938 0.086,939 4.447,940 0.052,941 8.752,942 0.368,943 4.958,944 0.08,945 4.001,946 4.141,947 2.515,948 17.674,949 3.821,950 1.799,951 1.771,952 2.041,953 1.976,954 1.382,955 1.987,956 1.781,957 1.748,958 1.958,959 1.949,960 1.345,961 1.958,962 1.765,963 1.727,964 1.922,965 1.899,966 1.257,967 1.898,968 1.715,969 1.685,970 1.914,971 1.885,972 1.167,973 1.887,974 1.65,975 1.595,976 1.878,977 1.833,978 1.13,979 1.853,980 1.597,981 1.558,982 1.856,983 1.792,984 1.056,985 1.809,986 1.55,987 1.5,988 1.77,989 1.747,990 0.978,991 1.753,992 1.41,993 1.376,994 1.676,995 1.655,996 0.834,997 1.656,998 4.575,1000 5.953,1001 3.045,1002 7.526,1003 5.733,1004 9.205,1005 8.089,1006 10.955,1007 12.4,1008 23.85,1009 4.467,1010 29.305,1011 -6.894,1012 -6.813,1013 55.748,1014 133.97,1015 290.22,1016 458.059,1017 552.608,1018 574.117,1019 576.117,1020 266.249,1021 8.58,1022 171.96,1023 171.96,1024 17,1025 13.576,1026 3,1027 3,1028 108.303,1029 195,1030 326,1031 0.269,1032 342.193,1033 646.68,1034 826.711,1035 57066,1036 34.612,1037 0.752,1038 0.615,1039 34.612,1040 28.305,1041 21.492,1042 0.448,1043 0.339,1044 16.036,1045 20.445,1046 15.424,1047 12.849,1048 21.492,1049 16.283,1050 20.462,1051 0.284,1052 0.181,1053 20.462,1054 13.054,1055 16.614,1056 0.168,1057 0.096,1058 16.614,1059 9.514,1060 13.408,1061 0.097,1062 0.05,1063 13.408,1064 6.9,1065 10.641,1066 0.057,1067 0.026,1068 10.641,1069 4.93,1070 0.405,1071 136.869,1072 0.186,1073 38.702,1074 0.801,1075 240,1076 817.655,1077 278.86,1078 739.895,1079 966.57,1080 684,1081 291,1082 679.97,1083 329.868,1084 663.785,1085 995.86,1086 623,1087 9.699}