@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3204 @attribute molecule_id {CHEMBL1160804,CHEMBL1160805,CHEMBL1160807,CHEMBL1160808,CHEMBL1160809,CHEMBL1160813,CHEMBL122170,CHEMBL122435,CHEMBL122920,CHEMBL123342,CHEMBL125988,CHEMBL171647,CHEMBL172769,CHEMBL173010,CHEMBL173093,CHEMBL174017,CHEMBL174424,CHEMBL174750,CHEMBL20604,CHEMBL20766,CHEMBL20918,CHEMBL20934,CHEMBL21052,CHEMBL21140,CHEMBL265315,CHEMBL27008,CHEMBL277949,CHEMBL27852,CHEMBL279486,CHEMBL281175,CHEMBL282830,CHEMBL284436,CHEMBL287614,CHEMBL28968,CHEMBL294121,CHEMBL295221,CHEMBL306448,CHEMBL317917,CHEMBL331909,CHEMBL332537,CHEMBL393591,CHEMBL393979,CHEMBL424946,CHEMBL433135,CHEMBL436851,CHEMBL538226,CHEMBL544222,CHEMBL69394,CHEMBL70155,CHEMBL70350,CHEMBL71037,CHEMBL72279,CHEMBL82032,CHEMBL85136,CHEMBL85154,CHEMBL85164,CHEMBL92530} @attribute Eta_sh_y numeric @attribute P_VSA_p_2 numeric @attribute P_VSA_LogP_2 numeric @attribute TPSA.NO. numeric @attribute Hy numeric @attribute SAdon numeric @attribute MATS3v numeric @attribute Eig03_EA.bo. numeric @attribute N.073 numeric @attribute SM13_AEA.ri. numeric @attribute TPSA.Tot. numeric @attribute CATS2D_02_DD numeric @attribute CATS2D_02_DP numeric @attribute GATS1e numeric @attribute nArCONHR numeric @attribute nArX numeric @attribute PDI numeric @attribute RBF numeric @attribute Eta_betaS_A numeric @attribute GATS1m numeric @attribute GATS2v numeric @attribute NaasN numeric @attribute PW3 numeric @attribute SaasN numeric @attribute SpMin1_Bh.m. numeric @attribute CATS2D_04_DD numeric @attribute MATS4i numeric @attribute SpMin1_Bh.p. numeric @attribute CATS2D_03_DA numeric @attribute C.002 numeric @attribute F.084 numeric @attribute nCb. numeric @attribute piPC06 numeric @attribute piPC07 numeric @attribute piPC08 numeric @attribute piPC09 numeric @attribute P_VSA_v_2 numeric @attribute SAacc numeric @attribute MATS2e numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute MLOGP numeric @attribute MLOGP2 numeric @attribute piID numeric @attribute H.050 numeric @attribute nHDon numeric @attribute CATS2D_04_DP numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DP numeric @attribute GATS4i numeric @attribute O.056 numeric @attribute P_VSA_MR_3 numeric @attribute SsOH numeric @attribute CATS2D_08_DA numeric @attribute SpMax1_Bh.i. numeric @attribute D.Dtr07 numeric @attribute nR07 numeric @attribute SpDiam_AEA.bo. numeric @attribute P_VSA_MR_2 numeric @attribute PW4 numeric @attribute SpMAD_EA.bo. numeric @attribute SpMax1_Bh.v. numeric @attribute MATS2v numeric @attribute SpMin3_Bh.p. numeric @attribute P_VSA_e_3 numeric @attribute H. numeric @attribute Mv numeric @attribute SpMAD_AEA.bo. numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_04_PL numeric @attribute NsNH2 numeric @attribute SsNH2 numeric @attribute GATS1s numeric @attribute C. numeric @attribute PCD numeric @attribute PCR numeric @attribute Mp numeric @attribute X1Kup numeric @attribute X1MulPer numeric @attribute Eig02_EA.bo. numeric @attribute SM12_AEA.ri. numeric @attribute P_VSA_MR_5 numeric @attribute SM04_EA.bo. numeric @attribute MWC10 numeric @attribute TWC numeric @attribute ATS5i numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.ri. numeric @attribute Eig04_AEA.ed. numeric @attribute GATS8s numeric @attribute SM11_AEA.bo. numeric @attribute Yindex numeric @attribute SpMax1_Bh.e. numeric @attribute X4A numeric @attribute nPyrazoles numeric @attribute piPC04 numeric @attribute piPC05 numeric @attribute piPC10 numeric @attribute C.026 numeric @attribute ATSC5m numeric @attribute ATSC4v numeric @attribute ATSC5v numeric @attribute SM06_EA.bo. numeric @attribute SM07_EA.bo. numeric @attribute SM08_EA.bo. numeric @attribute MWC09 numeric @attribute ATSC4p numeric @attribute nCs numeric @attribute SM09_EA.bo. numeric @attribute SM10_EA.bo. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_EA.ed. numeric @attribute MPC03 numeric @attribute MPC04 numeric @attribute MWC05 numeric @attribute MWC06 numeric @attribute SM12_AEA.dm. numeric @attribute Eig05_AEA.ed. numeric @attribute MWC07 numeric @attribute MWC08 numeric @attribute GATS6s numeric @attribute piPC03 numeric @attribute GATS2m numeric @attribute MPC09 numeric @attribute MATS7p numeric @attribute nCrs numeric @attribute S3K numeric @attribute GATS6e numeric @attribute GATS6i numeric @attribute CATS2D_03_AA numeric @attribute ATS3e numeric @attribute SpMAD_AEA.ri. numeric @attribute GATS5m numeric @attribute SpMAD_EA.ri. numeric @attribute Vindex numeric @attribute Xindex numeric @attribute SpMax3_Bh.e. numeric @attribute SpMax3_Bh.i. numeric @attribute SpMin3_Bh.v. numeric @attribute ATS5e numeric @attribute MPC08 numeric @attribute MPC10 numeric @attribute ATSC3m numeric @attribute ATS4e numeric @attribute Eig05_EA.ri. numeric @attribute SpMin5_Bh.e. numeric @attribute SpMin5_Bh.p. numeric @attribute SpMin8_Bh.m. numeric @attribute C.036 numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_09_LL numeric @attribute Eig01_EA.bo. numeric @attribute MCD numeric @attribute nRCHO numeric @attribute SM11_AEA.ri. numeric @attribute SpMax1_Bh.m. numeric @attribute SpMax_EA.bo. numeric @attribute CATS2D_05_PL numeric @attribute nC..N.N2 numeric @attribute SM05_EA.bo. numeric @attribute ARR numeric @attribute ATSC3v numeric @attribute ATSC6v numeric @attribute ATSC2v numeric @attribute Eta_beta_A numeric @attribute Eta_betaP_A numeric @attribute MATS8e numeric @attribute ATS2e numeric @attribute ATS3i numeric @attribute ATS3p numeric @attribute ATSC3i numeric @attribute ATSC3p numeric @attribute SpMin5_Bh.v. numeric @attribute SsssCH numeric @attribute BLI numeric @attribute X1Av numeric @attribute ATS5s numeric @attribute ATSC4m numeric @attribute ATSC5s numeric @attribute Chi1_EA.dm. numeric @attribute Eta_L numeric @attribute C.011 numeric @attribute D.Dtr06 numeric @attribute ATSC6m numeric @attribute SpMin8_Bh.e. numeric @attribute SpMin8_Bh.p. numeric @attribute SpMin8_Bh.v. numeric @attribute SdNH numeric @attribute Eig03_AEA.bo. numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3m numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4i numeric @attribute ATS4m numeric @attribute ATS4p numeric @attribute ATS4s numeric @attribute ATS4v numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6s numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7m numeric @attribute ATS7p numeric @attribute ATS7s numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8m numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1e numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1s numeric @attribute ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2s numeric @attribute ATSC3e numeric @attribute ATSC3s numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4s numeric @attribute ATSC5e numeric @attribute ATSC5i numeric @attribute ATSC5p numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6p numeric @attribute ATSC6s numeric @attribute ATSC7e numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7s numeric @attribute ATSC7v numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC2 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute Br.094 numeric @attribute C.001 numeric @attribute C.003 numeric @attribute C.004 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.009 numeric @attribute C.012 numeric @attribute C.013 numeric @attribute C.015 numeric @attribute C.016 numeric @attribute C.017 numeric @attribute C.019 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.027 numeric @attribute C.028 numeric @attribute C.029 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.035 numeric @attribute C.038 numeric @attribute C.039 numeric @attribute C.040 numeric @attribute C.041 numeric @attribute C.043 numeric @attribute C.044 numeric @attribute CATS2D_01_AA numeric @attribute CATS2D_01_AN numeric @attribute CATS2D_01_DN numeric @attribute CATS2D_01_NL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AN numeric @attribute CATS2D_02_AP numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_02_PP numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AP numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_NL numeric @attribute CATS2D_03_PL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AN numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AN numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DN numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_05_NL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_AN numeric @attribute CATS2D_06_AP numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DP numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AN numeric @attribute CATS2D_07_AP numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_DN numeric @attribute CATS2D_07_DP numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_AN numeric @attribute CATS2D_08_AP numeric @attribute CATS2D_08_DD numeric @attribute CATS2D_08_DN numeric @attribute CATS2D_08_DP numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_08_PN numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_AN numeric @attribute CATS2D_09_AP numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DD numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_DN numeric @attribute CATS2D_09_DP numeric @attribute CATS2D_09_NL numeric @attribute CATS2D_09_PL numeric @attribute CENT numeric @attribute Chi0_AEA.bo. numeric @attribute Chi0_AEA.dm. numeric @attribute Chi0_AEA.ed. numeric @attribute Chi0_AEA.ri. numeric @attribute Chi0_EA numeric @attribute Chi0_EA.bo. numeric @attribute Chi0_EA.dm. numeric @attribute Chi0_EA.ed. numeric @attribute Chi0_EA.ri. numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.bo. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CIC0 numeric @attribute CIC1 numeric @attribute CIC2 numeric @attribute CIC3 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute CID numeric @attribute Cl.086 numeric @attribute Cl.089 numeric @attribute CMC.50 numeric @attribute CMC.80 numeric @attribute cRo5 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr04 numeric @attribute D.Dtr05 numeric @attribute D.Dtr08 numeric @attribute D.Dtr09 numeric @attribute D.Dtr10 numeric @attribute DECC numeric @attribute DELS numeric @attribute Depressant.50 numeric @attribute Depressant.80 numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_05 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute DLS_cons numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.dm. numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_EA.dm. numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA numeric @attribute Eig04_EA.bo. numeric @attribute Eig04_EA.dm. numeric @attribute Eig04_EA.ed. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.dm. numeric @attribute Eig05_EA.ed. numeric @attribute Eig06_AEA.bo. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA numeric @attribute Eig06_EA.bo. numeric @attribute Eig06_EA.dm. numeric @attribute Eig06_EA.ed. numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_AEA.bo. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.dm. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.bo. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig08_EA.bo. numeric @attribute Eig08_EA.dm. numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.dm. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_AEA.ri. numeric @attribute Eig09_EA numeric @attribute Eig09_EA.bo. numeric @attribute Eig09_EA.dm. numeric @attribute Eig09_EA.ed. numeric @attribute Eig09_EA.ri. numeric @attribute Eig10_AEA.bo. numeric @attribute Eig10_AEA.dm. numeric @attribute Eig10_AEA.ed. numeric @attribute Eig10_AEA.ri. numeric @attribute Eig10_EA numeric @attribute Eig10_EA.bo. numeric @attribute Eig10_EA.dm. numeric @attribute Eig10_EA.ed. numeric @attribute Eig10_EA.ri. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig11_AEA.ed. numeric @attribute Eig11_AEA.ri. numeric @attribute Eig11_EA numeric @attribute Eig11_EA.bo. numeric @attribute Eig11_EA.dm. numeric @attribute Eig11_EA.ed. numeric @attribute Eig11_EA.ri. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig12_AEA.dm. numeric @attribute Eig12_AEA.ed. numeric @attribute Eig12_AEA.ri. numeric @attribute Eig12_EA numeric @attribute Eig12_EA.bo. numeric @attribute Eig12_EA.dm. numeric @attribute Eig12_EA.ed. numeric @attribute Eig12_EA.ri. numeric @attribute Eig13_AEA.bo. numeric @attribute Eig13_AEA.dm. numeric @attribute Eig13_AEA.ed. numeric @attribute Eig13_AEA.ri. numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ed. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.ed. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ed. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_B numeric @attribute Eta_B_A numeric @attribute Eta_beta numeric @attribute Eta_betaP numeric @attribute Eta_betaS numeric @attribute Eta_C numeric @attribute Eta_C_A numeric @attribute Eta_epsi numeric @attribute Eta_epsi_A numeric @attribute Eta_F numeric @attribute Eta_F_A numeric @attribute Eta_FL numeric @attribute Eta_FL_A numeric @attribute Eta_L_A numeric @attribute Eta_sh_p numeric @attribute Eta_sh_x numeric @attribute F.083 numeric @attribute GATS1i numeric @attribute GATS1p numeric @attribute GATS1v numeric @attribute GATS2e numeric @attribute GATS2i numeric @attribute GATS2p numeric @attribute GATS2s numeric @attribute GATS3e numeric @attribute GATS3i numeric @attribute GATS3m numeric @attribute GATS3p numeric @attribute GATS3s numeric @attribute GATS3v numeric @attribute GATS4e numeric @attribute GATS4m numeric @attribute GATS4p numeric @attribute GATS4s numeric @attribute GATS4v numeric @attribute GATS5e numeric @attribute GATS5i numeric @attribute GATS5p numeric @attribute GATS5s numeric @attribute GATS5v numeric @attribute GATS6m numeric @attribute GATS6p numeric @attribute GATS6v numeric @attribute GATS7e numeric @attribute GATS7i numeric @attribute GATS7m numeric @attribute GATS7p numeric @attribute GATS7s numeric @attribute GATS7v numeric @attribute GATS8e numeric @attribute GATS8i numeric @attribute GATS8m numeric @attribute GATS8p numeric @attribute GATS8v numeric @attribute GGI1 numeric @attribute GGI10 numeric @attribute GGI2 numeric @attribute GGI3 numeric @attribute GGI4 numeric @attribute GGI5 numeric @attribute GGI6 numeric @attribute GGI7 numeric @attribute GGI8 numeric @attribute GGI9 numeric @attribute GMTI numeric @attribute GMTIV numeric @attribute GNar numeric @attribute H.046 numeric @attribute H.047 numeric @attribute H.048 numeric @attribute H.049 numeric @attribute H.051 numeric @attribute H.052 numeric @attribute H.053 numeric @attribute HDcpx numeric @attribute HNar numeric @attribute HVcpx numeric @attribute Hypertens.50 numeric @attribute Hypertens.80 numeric @attribute Hypnotic.80 numeric @attribute IAC numeric @attribute IC0 numeric @attribute IC1 numeric @attribute IC2 numeric @attribute IC3 numeric @attribute IC4 numeric @attribute IC5 numeric @attribute ICR numeric @attribute IDDE numeric @attribute IDDM numeric @attribute IDE numeric @attribute IDET numeric @attribute IDM numeric @attribute IDMT numeric @attribute Infective.50 numeric @attribute Infective.80 numeric @attribute Inflammat.80 numeric @attribute ISIZ numeric @attribute IVDE numeric @attribute IVDM numeric @attribute JGI1 numeric @attribute JGI10 numeric @attribute JGI2 numeric @attribute JGI3 numeric @attribute JGI4 numeric @attribute JGI5 numeric @attribute JGI6 numeric @attribute JGI7 numeric @attribute JGI8 numeric @attribute JGI9 numeric @attribute JGT numeric @attribute LLS_01 numeric @attribute LLS_02 numeric @attribute LOC numeric @attribute LPRS numeric @attribute MATS1e numeric @attribute MATS1i numeric @attribute MATS1m numeric @attribute MATS1p numeric @attribute MATS1s numeric @attribute MATS1v numeric @attribute MATS2i numeric @attribute MATS2m numeric @attribute MATS2p numeric @attribute MATS2s numeric @attribute MATS3e numeric @attribute MATS3i numeric @attribute MATS3m numeric @attribute MATS3p numeric @attribute MATS3s numeric @attribute MATS4e numeric @attribute MATS4m numeric @attribute MATS4p numeric @attribute MATS4s numeric @attribute MATS4v numeric @attribute MATS5e numeric @attribute MATS5i numeric @attribute MATS5m numeric @attribute MATS5p numeric @attribute MATS5s numeric @attribute MATS5v numeric @attribute MATS6e numeric @attribute MATS6i numeric @attribute MATS6m numeric @attribute MATS6p numeric @attribute MATS6s numeric @attribute MATS6v numeric @attribute MATS7e numeric @attribute MATS7i numeric @attribute MATS7m numeric @attribute MATS7s numeric @attribute MATS7v numeric @attribute MATS8i numeric @attribute MATS8m numeric @attribute MATS8p numeric @attribute MATS8s numeric @attribute MATS8v numeric @attribute MAXDN numeric @attribute MAXDP numeric @attribute MDDD numeric @attribute Me numeric @attribute Mi numeric @attribute MPC01 numeric @attribute MPC02 numeric @attribute MPC05 numeric @attribute MPC06 numeric @attribute MPC07 numeric @attribute MSD numeric @attribute MW numeric @attribute MWC01 numeric @attribute MWC02 numeric @attribute MWC03 numeric @attribute MWC04 numeric @attribute N. numeric @attribute N.066 numeric @attribute N.067 numeric @attribute N.068 numeric @attribute N.069 numeric @attribute N.070 numeric @attribute N.072 numeric @attribute N.074 numeric @attribute N.075 numeric @attribute NaaaC numeric @attribute NaaCH numeric @attribute NaaN numeric @attribute NaaNH numeric @attribute NaaO numeric @attribute NaaS numeric @attribute NaasC numeric @attribute nAB numeric @attribute nArCO numeric @attribute nArCONR2 numeric @attribute nArCOOH numeric @attribute nArCOOR numeric @attribute nArNHR numeric @attribute nArOH numeric @attribute nArOR numeric @attribute nAT numeric @attribute nBeta.Lactams numeric @attribute nBM numeric @attribute nBnz numeric @attribute nBO numeric @attribute nBR numeric @attribute nBT numeric @attribute nC numeric @attribute nCar numeric @attribute nCbH numeric @attribute nCconj numeric @attribute nCH2RX numeric @attribute nCIC numeric @attribute nCIR numeric @attribute nCL numeric @attribute nCONN numeric @attribute nCp numeric @attribute nCq numeric @attribute nCrt numeric @attribute nCRX3 numeric @attribute nCsp2 numeric @attribute nCsp3 numeric @attribute nCt numeric @attribute nDB numeric @attribute NdCH2 numeric @attribute NddssS numeric @attribute NdNH numeric @attribute NdO numeric @attribute NdsCH numeric @attribute NdsN numeric @attribute NdssC numeric @attribute NdsssP numeric @attribute Neoplastic.50 numeric @attribute Neoplastic.80 numeric @attribute nF numeric @attribute nH numeric @attribute nHAcc numeric @attribute nHet numeric @attribute nHM numeric @attribute nImidazoles numeric @attribute nN numeric @attribute nN.C.N. numeric @attribute nN.CO.2 numeric @attribute nN.N numeric @attribute NNRS numeric @attribute nO numeric @attribute nOxazoles numeric @attribute nP numeric @attribute nP..O.O2R numeric @attribute nPyridines numeric @attribute nPyrroles numeric @attribute nPyrrolidines numeric @attribute nR04 numeric @attribute nR05 numeric @attribute nR06 numeric @attribute nR08 numeric @attribute nR09 numeric @attribute nR10 numeric @attribute nRCO numeric @attribute nRCONHR numeric @attribute nRCONR2 numeric @attribute nRCOOH numeric @attribute nRCOOR numeric @attribute nR.Cp numeric @attribute nR.Cs numeric @attribute nR.Ct numeric @attribute nRNH2 numeric @attribute nRNHR numeric @attribute nRNR2 numeric @attribute nROCON numeric @attribute nROH numeric @attribute nROR numeric @attribute NRS numeric @attribute nRSR numeric @attribute nS numeric @attribute NsBr numeric @attribute NsCH3 numeric @attribute NsCl numeric @attribute NsF numeric @attribute nSK numeric @attribute nS..O.2 numeric @attribute nSO2N numeric @attribute NsOH numeric @attribute NssCH2 numeric @attribute NssNH numeric @attribute NssO numeric @attribute NssS numeric @attribute NsssCH numeric @attribute NsssN numeric @attribute NssssC numeric @attribute nThiazoles numeric @attribute nThiophenes numeric @attribute nX numeric @attribute O. numeric @attribute O.057 numeric @attribute O.058 numeric @attribute O.059 numeric @attribute O.060 numeric @attribute ON0 numeric @attribute ON0V numeric @attribute ON1 numeric @attribute ON1V numeric @attribute P.120 numeric @attribute PHI numeric @attribute piPC01 numeric @attribute piPC02 numeric @attribute PJI2 numeric @attribute Pol numeric @attribute Psi_e_0 numeric @attribute Psi_e_1 numeric @attribute Psi_e_A numeric @attribute Psi_i_0 numeric @attribute Psi_i_1 numeric @attribute Psi_i_A numeric @attribute Psi_i_s numeric @attribute Psychotic.80 numeric @attribute P_VSA_e_1 numeric @attribute P_VSA_e_2 numeric @attribute P_VSA_e_4 numeric @attribute P_VSA_e_5 numeric @attribute P_VSA_e_6 numeric @attribute P_VSA_i_1 numeric @attribute P_VSA_i_2 numeric @attribute P_VSA_i_3 numeric @attribute P_VSA_i_4 numeric @attribute P_VSA_LogP_1 numeric @attribute P_VSA_LogP_3 numeric @attribute P_VSA_LogP_4 numeric @attribute P_VSA_LogP_5 numeric @attribute pXC50 numeric @data {1 0.283,2 251.316,3 108.519,4 178.74,5 3.661,6 136.612,7 -0.199,8 3.507,10 3.507,11 178.74,12 3,13 2,14 0.688,17 0.92,18 0.148,19 0.641,20 0.784,21 1.033,23 0.316,25 2.062,27 -0.031,28 2.053,29 3,30 2,32 3,33 5.608,34 5.843,35 6.077,36 6.237,37 296.196,38 296.196,39 0.291,40 -2.45,41 -2.48,42 -2.42,43 1.216,44 1.478,45 9.071,46 7,47 7,51 0.839,53 11,55 4,56 4.041,59 5.452,60 192.544,61 0.156,62 1.785,63 3.905,64 -0.003,65 1.996,66 139.736,67 46.5,68 0.609,69 1.532,70 1,71 1,72 1,73 2,74 1,75 5.301,76 0.629,77 36,78 1.478,79 1.195,80 0.626,81 14.344,82 13.989,83 3.569,84 3.569,85 174.426,86 7.248,87 12.289,88 12.833,89 5.766,90 3.837,91 2.858,92 2.79,93 6.021,94 1.206,95 2.858,96 0.583,97 4.002,98 0.123,100 5.244,101 5.659,102 6.313,103 1,104 62.109,105 26.684,106 23.071,107 9.502,108 10.362,109 11.879,110 11.412,111 17.375,112 5,113 12.884,114 14.319,115 6.115,116 8.961,117 4.369,118 4.543,119 7.971,120 8.846,121 8.961,122 5.689,123 9.689,124 10.564,125 1.017,126 4.89,127 0.785,128 5.004,129 -0.152,131 11.59,132 0.997,133 0.979,134 1,135 5.406,136 1.504,137 1.019,138 1.436,139 0.211,140 0.331,141 3.865,142 3.91,143 2,144 5.545,145 4.89,146 5.004,147 49.836,148 5.582,149 2.597,150 1.646,151 1.867,152 1.502,154 15,155 13,156 8,157 5,158 20,159 3.674,160 0.391,162 3.674,163 3.935,164 3.674,165 2,166 1,167 7.823,168 0.25,169 22.96,170 24.449,171 17.183,172 1.076,173 0.435,174 -0.086,175 5.103,176 5.609,177 4.566,178 2.531,179 15.908,180 1.839,181 -4.525,182 0.914,183 0.305,184 6.965,185 64.947,186 340.048,187 35.127,188 11.364,190 612.886,191 59.999,192 1.247,193 1.551,194 1.52,195 7.302,196 4.065,197 1.746,198 15.174,199 3.32,200 11.024,201 165.217,202 7.532,203 4.534,204 4.668,205 4.067,206 3.971,207 5.703,208 3.974,209 5.283,210 4.491,211 4.366,212 6.536,213 4.345,214 4.546,215 6.704,216 4.505,217 5.838,218 4.57,219 4.585,220 6.74,221 4.524,222 4.669,223 4.566,224 4.551,225 5.548,226 5.757,227 4.739,228 4.648,229 6.943,230 4.63,231 5.661,232 5.866,233 4.783,234 4.749,235 6.963,236 4.715,237 5.791,238 6.036,239 4.74,240 4.781,241 7.071,242 4.721,243 0.246,244 1.439,245 17.605,246 7.402,247 43.385,248 9.851,249 1.301,250 2.52,251 35.931,252 12.692,253 196.238,254 1.5,255 236.11,256 1.644,257 2.719,258 235.68,259 2.13,260 2.811,261 16.314,262 1.845,263 3.014,264 17.64,265 301.808,266 1.775,267 3.498,268 67.003,269 21.207,270 265.883,271 28.179,272 2.616,273 3.567,274 81.841,275 22.79,276 411.552,277 31.553,278 158,279 68,280 0.263,281 0.584,282 0.74,283 0.8,284 0.829,285 0.829,286 3.853,288 3,290 1,292 4,293 3,296 1,301 9,302 2,309 1,311 2,312 2,319 1,323 4,324 5,325 17,329 3,331 2,332 9,333 9,337 9,341 13,342 1,344 5,345 12,347 4,349 2,352 10,355 2,356 1,358 6,360 1,362 13,366 1,367 10,370 10,372 1,373 4,374 9,380 17,385 9,388 2,389 2,390 2,392 1,395 5444,396 29.219,397 29.219,398 29.219,399 29.219,400 29.219,401 27.055,402 33.522,403 17.162,404 29.943,405 23.679,406 23.679,407 23.679,408 23.679,409 23.679,410 20.257,411 8.209,412 24.834,413 4.68,414 2.554,415 1.521,416 1.126,417 0.931,418 0.931,419 4.524,425 1434,426 6.633,432 1.987,433 94.963,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 105,445 698,446 4.452,447 4.609,448 7.241,449 4.368,450 3.377,451 3.975,452 12.187,453 3.346,454 4.417,455 3.896,456 7.185,457 4.244,458 3.353,459 1.989,460 11.864,461 3.042,462 3.73,463 1.931,464 4.034,465 3.617,466 3.707,467 2.763,468 3.456,469 1.792,470 8.558,471 2.623,472 3.915,473 3.275,474 3.675,475 2.701,476 3.084,477 1.697,478 7.851,479 3.804,480 3.045,481 5.468,482 3.442,483 2.476,484 3.047,485 1.119,486 7.26,487 2.414,488 3.654,489 2.925,490 5.38,491 3.351,492 2.381,493 2.902,494 0.86,495 6.832,496 2.264,497 3.479,498 2.731,499 5.271,500 3.201,501 2.208,502 2.584,503 0.57,504 6.512,505 2.189,506 3.322,507 2.679,508 5.091,509 2.996,510 2.048,511 2.47,512 0.355,513 6.035,514 1.885,515 3.142,516 2.557,517 4.396,518 2.745,519 1.803,520 2.22,521 0.196,522 4.492,523 1.686,524 2.942,525 2.227,526 4.385,527 2.717,528 1.776,529 2.064,530 0.135,531 4.306,532 1.65,533 2.916,534 2.023,535 4.144,536 2.494,537 1.491,538 1.936,539 0.052,540 3.498,541 1.488,542 2.5,543 1.934,544 3.796,545 2.173,546 1.237,547 1.5,548 3.003,549 1.146,550 2.5,551 1.875,552 3.679,553 2.007,554 1.063,555 1.5,556 2.639,557 1,558 2.453,559 1.572,560 3.505,561 2,562 1,563 1.376,564 2.275,565 1,566 20.824,567 0.453,568 1.632,569 0.035,570 49.5,571 20,572 29.5,573 55.341,574 1.203,575 54.176,576 0.63,577 56.378,578 1.226,579 10.176,580 0.221,581 0.247,582 0.216,583 0.048,584 3,585 1.234,586 1.217,587 1.054,588 0.538,589 0.908,590 1.087,591 0.436,592 0.671,593 0.956,594 1.025,595 1.186,596 0.648,597 1.21,598 0.853,599 0.867,600 0.933,601 0.892,602 0.905,603 1.159,604 0.979,605 0.901,606 1.233,607 0.906,608 0.936,609 0.971,610 0.938,611 1.176,612 1.179,613 1.072,614 1.207,615 1.241,616 1.137,617 1.168,618 0.959,619 1.077,620 0.909,621 0.953,622 13,623 0.715,624 5.556,625 3.5,626 2.964,627 2.285,628 1.875,629 1.203,630 1.184,631 0.866,632 33358,633 109367,634 1.912,635 9,636 20,640 4,642 1.841,643 1.736,644 3.784,648 150.186,649 1.746,650 3.872,651 4.905,652 5.301,653 5.496,654 5.496,655 3.255,656 4.806,657 5.493,658 4.008,659 4147.84,660 9.798,661 79403.8,665 552.659,666 1.731,667 5.407,668 0.271,669 0.009,670 0.082,671 0.051,672 0.042,673 0.029,674 0.022,675 0.014,676 0.014,677 0.01,678 0.543,679 0.17,680 0.5,681 1.079,682 268.792,683 -0.078,684 -0.091,685 0.006,686 -0.017,687 -0.086,688 0.021,689 0.201,690 0.106,691 0.017,692 0.28,693 0.088,694 -0.046,695 -0.128,696 -0.152,697 0.076,698 -0.027,699 0.101,700 0.017,701 -0.039,702 0.086,703 -0.047,704 -0.015,705 -0.013,706 0.055,707 -0.03,708 0.041,709 -0.014,710 -0.031,711 0.025,712 0.03,713 0.041,714 0.042,715 -0.115,716 -0.109,717 -0.101,718 -0.111,719 -0.131,720 0.03,721 -0.062,722 0.065,723 -0.089,724 0.023,725 6.507,726 6.666,727 58.348,728 1.021,729 1.151,730 3.892,731 4.234,732 4.71,733 4.727,734 4.828,735 8.864,736 647.78,737 3.892,738 5.451,739 6.263,740 7.138,741 8.1,742 1,746 1,747 4,748 1,751 9,756 3,757 12,762 1,765 86,767 17,768 2,769 48,771 88,772 31,773 12,774 9,777 3,778 3,780 1,781 4,782 1,784 1,785 17,786 14,788 5,791 1,792 4,795 5,799 3,800 40,801 15,802 15,805 7,809 1,810 5,819 3,823 1,824 2,831 1,836 1,837 3,841 3,843 3,844 46,848 6,849 4,850 1,852 3,853 1,854 2,857 3,858 5.8,860 4,861 1,863 26.5,864 15.545,865 9.944,866 4.795,868 13.012,869 4.094,870 4.575,871 1,872 69,873 18.913,874 9.665,875 8.312,876 31.259,877 25.197,878 2.812,879 129.333,881 388.446,882 167.832,884 111.58,885 44.88,887 167.832,888 500.026,889 184.617,890 26.476,891 85.286,892 144.133,893 85.68,894 6.252} {0 CHEMBL1160805,1 0.321,2 248.192,3 104.671,4 175.5,5 3.422,6 136.612,7 -0.222,8 3.572,10 3.572,11 175.5,12 3,13 2,14 0.645,17 0.95,18 0.132,19 0.634,20 0.782,21 1.047,23 0.33,25 2.226,27 -0.024,28 2.171,29 3,30 7,32 5,33 6.469,34 6.832,35 7.169,36 7.418,37 293.072,38 293.072,39 0.362,40 -4.61,41 -4.53,42 -4.26,43 3.378,44 11.414,45 11.065,46 7,47 7,51 0.804,55 3,56 4.149,59 5.476,60 250.629,61 0.175,62 1.825,63 4.058,64 -0.005,65 2.037,66 136.612,67 46.5,68 0.618,69 1.562,70 1,71 1,72 1,73 2,74 1,75 5.353,76 0.604,77 39.6,78 2.31,79 1.264,80 0.642,81 18.025,82 17.567,83 3.674,84 3.674,85 170.578,86 7.627,87 12.839,88 13.356,89 5.926,90 4.245,91 3.353,92 3.07,93 6.496,94 1.317,95 3.353,96 0.372,97 4.119,98 0.112,100 5.766,101 6.266,102 7.404,103 1,104 73.342,105 37.713,106 27.307,107 10.013,108 11.022,109 12.579,110 11.92,111 25.71,112 10,113 13.77,114 15.26,115 7.185,116 11.865,117 4.71,118 5.011,119 8.328,120 9.245,121 11.865,122 6.126,123 10.121,124 11.039,125 1.216,126 5.265,127 0.752,128 5.62,129 -0.011,130 6,131 9.582,132 1.251,133 0.969,135 5.675,136 1.531,137 1.093,138 1.48,139 0.135,140 0.211,141 3.955,142 3.989,143 2.04,144 5.711,145 5.638,146 5.717,147 64.532,148 5.838,149 2.744,150 1.661,151 1.873,152 1.562,154 28,155 16,156 13,157 9,158 36,159 4.345,160 0.481,162 4.345,163 4.061,164 4.345,165 2,166 1,167 8.305,168 0.288,169 32.753,170 27.273,171 23.205,172 1.079,173 0.444,174 -0.117,175 5.303,176 5.874,177 4.897,178 3.432,179 23.934,180 1.844,181 -3.256,182 0.929,183 0.31,184 7.087,185 84.071,186 353.032,187 36.881,188 14.666,189 1,190 1395.46,191 68.077,192 1.333,193 1.627,194 1.594,195 7.376,196 4.436,197 1.65,198 16.093,199 6.804,200 46.297,201 196.607,202 7.415,203 4.703,204 4.828,205 4.241,206 4.217,207 5.811,208 4.201,209 5.468,210 4.717,211 4.68,212 6.647,213 4.638,214 4.773,215 6.847,216 4.81,217 6.107,218 4.77,219 4.857,220 6.888,221 4.767,222 4.808,223 4.739,224 4.719,225 5.662,226 5.863,227 4.856,228 4.767,229 7.039,230 4.753,231 5.719,232 5.913,233 4.961,234 4.891,235 7.034,236 4.876,237 5.869,238 6.06,239 4.999,240 5.025,241 7.197,242 4.98,243 0.17,244 1.678,245 20.915,246 9.706,247 41.788,248 12.383,249 1.195,250 3.114,251 42.445,252 17.796,253 208.686,254 1.389,255 255.02,256 1.522,257 3.616,258 230.431,259 2.108,260 3.374,261 20.502,262 1.846,263 3.373,264 20.868,265 330.987,266 1.479,267 3.998,268 70.062,269 23.451,270 238.855,271 29.779,272 1.949,273 4.464,274 81.124,275 27.24,276 341.84,277 34.749,278 158,279 89,280 0.239,281 0.559,282 0.726,283 0.802,284 0.813,285 0.818,286 4.01,288 3,289 3,290 1,293 3,296 1,301 11,302 4,309 1,311 2,312 2,319 1,320 3,323 4,324 5,325 38,329 6,331 2,332 10,333 25,337 16,341 17,342 9,344 4,345 16,347 3,349 4,352 13,355 2,356 1,358 11,360 1,362 17,366 1,367 15,370 26,372 1,373 3,374 13,380 31,385 13,388 2,389 2,390 6,392 1,395 8392,396 34.664,397 34.664,398 34.664,399 34.664,400 34.664,401 31.985,402 31.341,403 19.72,404 35.235,405 29.171,406 29.171,407 29.171,408 29.171,409 29.171,410 24.94,411 9.462,412 30.138,413 5.008,414 2.802,415 1.647,416 1.125,417 1.05,418 1.011,419 4.707,425 1884,426 7,429 795.238,431 314.368,432 2.228,433 102.461,436 0.25,437 0.17,438 0.33,439 0.7,440 1,441 0.17,443 0.37,444 120.5,445 869,446 4.476,447 4.609,448 7.289,449 4.424,450 3.461,451 3.975,452 13.11,453 3.35,454 4.461,455 3.932,456 7.238,457 4.362,458 3.371,459 2.19,460 12.182,461 3.323,462 3.83,463 2.093,464 4.394,465 3.723,466 4.041,467 3.052,468 3.523,469 1.94,470 10.153,471 2.992,472 4.078,473 3.369,474 3.771,475 2.783,476 3.462,477 1.796,478 8.982,479 4.054,480 3.285,481 5.712,482 3.674,483 2.699,484 3.354,485 1.119,486 7.937,487 2.623,488 3.667,489 3.045,490 5.671,491 3.558,492 2.582,493 2.91,494 0.721,495 7.9,496 2.508,497 3.659,498 2.952,499 5.473,500 3.383,501 2.448,502 2.755,503 0.393,504 7.272,505 2.273,506 3.487,507 2.925,508 5.419,509 3.262,510 2.268,511 2.706,512 0.161,513 6.799,514 2.242,515 3.461,516 2.682,517 5.136,518 3.108,519 2.158,520 2.582,521 0.135,522 6.269,523 2.038,524 3.37,525 2.593,526 5.061,527 3.035,528 2.041,529 2.461,530 0.086,531 6.076,532 2,533 3.286,534 2.582,535 5.061,536 3,537 2,538 2.427,540 6.076,541 2,542 3.118,543 2.223,544 4.977,545 3,546 2,547 2.424,548 5.73,549 1.993,550 3.106,551 2,552 4.938,553 2.851,554 1.872,555 2.186,556 5.349,557 1.798,558 3,559 2,560 4.419,561 2.718,562 1.756,563 2.055,564 4.488,565 1.661,566 24.924,567 0.462,568 2.06,569 0.038,570 58.25,571 24,572 34.25,573 73.212,574 1.356,575 61.476,576 0.609,577 65.188,578 1.207,579 10.704,580 0.198,581 0.272,582 0.18,583 0.06,584 3,585 1.076,586 1.087,587 0.984,588 0.385,589 0.896,590 1.103,591 0.367,592 0.647,593 0.959,594 1.044,595 1.22,596 0.558,597 1.239,598 0.77,599 0.791,600 0.909,601 0.708,602 0.864,603 1.391,604 0.961,605 0.888,606 1.343,607 0.9,608 0.966,609 0.894,610 0.868,611 1.306,612 1.13,613 1,614 1.03,615 1.338,616 0.954,617 1.273,618 1.15,619 1.202,620 1.138,621 1.148,622 17.5,623 0.929,624 6.222,625 5.125,626 3.551,627 2.493,628 2.419,629 1.559,630 1.584,631 1.278,632 56055,633 151500,634 2.009,635 18,636 14,640 8,642 1.877,643 1.825,644 3.862,648 166.662,649 1.65,650 3.856,651 5.011,652 5.534,653 5.608,654 5.648,655 3.302,656 5.055,657 5.725,658 4.128,659 5906.68,660 10.262,661 125071,665 672.479,666 1.758,667 5.645,668 0.297,669 0.009,670 0.07,671 0.058,672 0.04,673 0.028,674 0.025,675 0.014,676 0.014,677 0.011,678 0.566,680 0.38,681 0.997,682 328.942,683 -0.059,684 0.024,685 0.018,686 0.064,687 -0.069,688 0.068,689 0.192,690 0.118,691 0.008,692 0.308,693 0.087,694 -0.076,695 -0.144,696 -0.185,697 0.091,698 0.034,699 0.191,700 0.036,701 0.03,702 0.133,703 -0.093,704 -0.006,705 -0.05,706 0.04,707 -0.046,708 0.019,709 -0.038,710 -0.039,711 0.046,712 0.071,713 0.01,714 0.076,715 -0.112,716 -0.018,717 -0.005,718 -0.086,719 0.014,720 -0.082,721 -0.219,722 -0.126,723 -0.095,724 -0.183,725 6.534,726 7.181,727 74.919,728 1.012,729 1.14,730 4.094,731 4.5,732 5.247,733 5.375,734 5.537,735 9.653,736 748.93,737 4.094,738 5.694,739 6.544,740 7.46,741 5.9,742 1,746 1,747 3,748 1,750 2,751 11,756 3,757 17,762 1,765 101,767 22,768 3,769 59,771 106,772 40,773 16,774 11,777 6,778 11,781 4,782 1,783 4,784 1,785 21,786 19,787 4,788 5,791 1,792 4,795 5,799 3,800 47,801 14,802 14,805 6,809 0.5,810 5,819 7,820 3,822 1,823 1,824 2,831 1,834 1,837 3,841 3,843 3,844 54,848 7,849 4,850 1,852 6,854 3,857 3,858 5,860 4,862 1,863 29.583,864 18.262,865 11.222,866 6.024,868 11.39,869 4.297,870 4.852,871 0.909,872 89,873 22.157,874 11.579,875 8.119,876 37.824,877 32.858,878 2.619,879 141.417,881 470.844,882 193.694,884 111.58,885 44.88,887 193.694,888 582.424,889 181.492,890 26.476,891 104.239,892 133.133,893 101.826,894 6.301} {0 CHEMBL1160807,1 0.295,2 248.192,3 112.275,4 175.5,5 3.399,6 136.612,7 -0.157,8 3.485,10 3.485,11 175.5,12 3,13 2,14 0.645,17 0.96,18 0.159,19 0.632,20 0.778,21 1.15,23 0.321,25 2.226,27 -0.051,28 2.171,29 3,30 10,32 4,33 5.983,34 6.198,35 6.438,36 6.549,37 293.072,38 293.072,39 0.358,40 -4.71,41 -4.62,42 -4.35,43 3.477,44 12.089,45 10.001,46 7,47 7,51 0.85,55 3,56 4.127,59 5.466,60 297.713,61 0.17,62 1.788,63 3.985,64 -0.118,65 2.024,66 136.612,67 46.1,68 0.622,69 1.526,70 1,71 1,72 1,73 2,74 1,75 5.349,76 0.593,77 40.2,78 1.419,79 1.165,80 0.646,81 18.477,82 18.19,83 3.569,84 3.569,85 151.706,86 7.484,87 12.69,88 13.216,89 5.904,90 3.91,91 2.929,92 2.86,93 5.965,94 1.465,95 2.929,96 0.356,97 4.087,98 0.117,100 5.588,101 6.016,102 6.685,103 1,104 71.173,105 35.031,106 27.628,107 9.717,108 10.5,109 12.077,110 11.784,111 24.547,112 13,113 13.023,114 14.503,115 6.185,116 9.178,117 4.663,118 4.942,119 8.258,120 9.154,121 9.178,122 5.68,123 10.015,124 10.917,125 1.051,126 5.175,127 0.83,128 5.451,129 -0.013,130 6,131 11.109,132 1.066,133 1.028,135 5.675,136 1.496,137 1.036,138 1.446,139 0.13,140 0.205,141 3.926,142 3.96,143 2.036,144 5.684,145 5.501,146 5.557,147 65.966,148 5.767,149 2.622,150 1.687,151 1.889,152 1.562,154 29,155 19,156 15,157 10,158 35,159 3.674,160 0.509,162 3.674,163 3.992,164 3.674,165 2,166 1,167 7.958,168 0.3,169 32.553,170 27.928,171 23.066,172 1.105,173 0.473,174 -0.144,175 5.304,176 5.891,177 4.859,178 3.341,179 23.62,180 1.873,181 -3.029,182 0.936,183 0.312,184 7.019,185 77.469,186 336.523,187 37.461,188 14.702,189 1,190 1546.96,191 67.371,192 1.331,193 1.66,194 1.618,195 7.37,196 4.099,197 1.647,198 16.4,199 7.112,200 50.586,201 200.737,202 7.46,203 4.712,204 4.836,205 4.255,206 4.232,207 5.822,208 4.216,209 5.464,210 4.697,211 4.676,212 6.651,213 4.628,214 4.722,215 6.822,216 4.766,217 6.023,218 4.698,219 4.804,220 6.813,221 4.712,222 4.778,223 4.726,224 4.696,225 5.664,226 5.875,227 4.872,228 4.766,229 7.034,230 4.75,231 5.746,232 5.949,233 4.922,234 4.843,235 7.063,236 4.831,237 5.821,238 6.025,239 4.949,240 4.928,241 7.143,242 4.9,243 0.169,244 1.687,245 20.847,246 9.767,247 42.708,248 12.375,249 1.172,250 3.109,251 41.832,252 17.788,253 203.476,254 1.473,255 262.059,256 1.439,257 3.442,258 229.348,259 1.972,260 3.355,261 20.713,262 1.621,263 3.439,264 20.813,265 294.241,266 1.719,267 3.917,268 73.848,269 23.044,270 281.935,271 29.041,272 2.154,273 4.15,274 80.165,275 25.209,276 371.845,277 31.589,278 90,279 86,280 0.238,281 0.536,282 0.676,283 0.78,284 0.816,285 0.827,286 4.028,289 3,293 3,296 1,301 14,302 3,309 1,311 2,312 2,319 1,320 3,323 4,324 5,325 38,329 6,331 2,332 7,333 25,337 13,341 15,342 7,344 4,345 12,347 3,349 3,352 17,355 2,356 1,358 7,360 1,362 19,366 1,367 14,370 15,372 1,373 3,374 15,380 25,385 16,388 2,389 2,390 7,392 1,395 8754,396 36.175,397 36.175,398 36.175,399 36.175,400 36.175,401 33.236,402 35.031,403 21.258,404 36.755,405 29.704,406 29.704,407 29.704,408 29.704,409 29.704,410 25.219,411 10.272,412 30.681,413 5.025,414 2.966,415 1.992,416 1.273,417 1.027,418 0.949,419 4.728,425 1957,426 6.745,429 826.01,432 2.4,433 101.559,436 0.25,437 0.17,438 0.33,439 0.7,440 1,441 0.17,443 0.37,444 122.5,445 902,446 4.466,447 4.609,448 7.287,449 4.42,450 3.458,451 3.975,452 13.109,453 3.329,454 4.451,455 3.87,456 7.185,457 4.244,458 3.353,459 2.189,460 11.864,461 3.044,462 3.791,463 1.986,464 4.059,465 3.645,466 3.719,467 2.741,468 3.472,469 1.927,470 8.452,471 2.681,472 3.944,473 3.369,474 3.67,475 2.691,476 3.447,477 1.792,478 7.924,479 3.87,480 3.273,481 5.667,482 3.547,483 2.566,484 3.194,485 1.119,486 7.818,487 2.508,488 3.781,489 2.925,490 5.464,491 3.486,492 2.487,493 2.991,494 0.425,495 7.252,496 2.48,497 3.653,498 2.736,499 5.334,500 3.438,501 2.476,502 2.899,503 0.314,504 6.945,505 2.395,506 3.616,507 2.718,508 5.282,509 3.322,510 2.349,511 2.713,512 0.149,513 6.721,514 2.247,515 3.377,516 2.679,517 5.095,518 3.065,519 2.111,520 2.476,521 0.135,522 6.109,523 2.001,524 3.327,525 2.594,526 5.061,527 3,528 2.028,529 2.425,530 0.019,531 6.076,532 2,533 3.147,534 2.228,535 5.061,536 3,537 2,538 2.228,540 6.076,541 2,542 3,543 2.138,544 4.958,545 2.993,546 2,547 2.105,548 5.685,549 1.888,550 3,551 2,552 4.396,553 2.742,554 1.796,555 2.064,556 4.491,557 1.686,558 2.943,559 2,560 4.291,561 2.564,562 1.563,563 2,564 3.904,565 1.558,566 25.424,567 0.462,568 1.699,569 0.031,570 60.75,571 26,572 34.75,573 69.57,574 1.265,575 62.176,576 0.61,577 66.489,578 1.209,579 11.529,580 0.21,581 0.267,582 0.118,583 0.039,584 3,585 1.064,586 1.072,587 0.973,588 0.394,589 0.955,590 1.199,591 0.378,592 0.661,593 0.885,594 1.02,595 1.131,596 0.562,597 1.164,598 0.839,599 0.877,600 0.979,601 0.811,602 0.949,603 1.284,604 0.993,605 0.898,606 1.227,607 0.898,608 0.885,609 0.964,610 0.889,611 1.476,612 1.09,613 1.074,614 0.99,615 1.519,616 0.94,617 1.467,618 1.067,619 1.155,620 0.949,621 0.963,622 15.5,623 0.719,624 4.889,625 4.188,626 2.978,627 2.243,628 1.931,629 1.144,630 1.312,631 0.959,632 60346,633 165014,634 2.045,635 11,636 17,640 12,642 1.882,643 1.897,644 3.908,648 167.988,649 1.647,650 3.707,651 4.681,652 5.4,653 5.645,654 5.723,655 3.377,656 5.086,657 5.753,658 4.157,659 6172.4,660 10.322,661 135449,665 680.587,666 1.599,667 5.696,668 0.258,669 0.006,670 0.057,671 0.05,672 0.037,673 0.025,674 0.02,675 0.011,676 0.012,677 0.008,678 0.485,680 0.38,681 0.88,682 338.125,683 -0.059,684 0.026,685 0.017,686 0.064,687 -0.058,688 0.067,689 0.131,690 0.036,691 -0.097,692 0.299,693 0.091,694 -0.033,695 -0.1,696 -0.125,697 0.098,698 0.01,699 0.106,700 -0.02,701 -0.01,702 0.049,703 -0.048,704 -0.037,705 -0.001,706 0.041,707 -0.013,708 0.037,709 0.034,710 -0.088,711 0.113,712 -0.007,713 0.08,714 0.06,715 -0.159,716 -0.021,717 -0.044,718 -0.139,719 -0.001,720 0.023,721 -0.124,722 0.033,723 -0.118,724 -0.021,725 6.518,726 7.109,727 77.985,728 1.012,729 1.139,730 4.111,731 4.466,732 5.176,733 5.278,734 5.394,735 9.966,736 760.94,737 4.111,738 5.68,739 6.515,740 7.405,741 5.9,742 1,746 1,747 3,748 1,751 14,756 4,757 18,762 1,765 102,767 23,768 3,769 60,771 107,772 41,773 18,774 14,777 6,778 10,781 1,783 4,784 1,785 23,786 18,787 4,788 5,791 1,792 4,795 5,799 3,800 47,801 14,802 14,805 6,809 0.667,810 5,819 7,820 3,823 1,824 2,831 1,834 1,837 4,843 3,844 55,848 10,849 4,850 1,852 6,854 2,857 3,858 4.9,860 4,862 1,863 29,864 17.262,865 11.75,866 6.156,868 12.89,869 4.317,870 4.816,871 0.909,872 84,873 22.431,874 11.512,875 8.1,876 38.605,877 33.166,878 2.6,879 143,881 470.844,882 201.29,884 111.58,885 44.88,887 201.29,888 582.424,889 181.492,891 132.667,892 133.133,893 99.866,894 7.398} {0 CHEMBL1160808,1 0.299,2 248.192,3 91.999,4 175.5,5 3.497,6 136.612,7 -0.165,8 3.571,10 3.571,11 175.5,12 3,13 2,14 0.666,17 0.948,18 0.161,19 0.623,20 0.752,21 1.028,23 0.31,25 2.163,27 -0.05,28 2.138,29 3,30 2,32 6,33 6.43,34 6.805,35 7.17,36 7.454,37 293.072,38 293.072,39 0.387,40 -4.28,41 -4.22,42 -3.99,43 3.054,44 9.33,45 11.008,46 7,47 7,51 0.884,55 3,56 4.128,59 5.439,60 309.484,61 0.16,62 1.903,63 4.054,64 -0.034,65 2.021,66 136.612,67 43.3,68 0.637,69 1.535,70 1,71 1,72 1,73 2,74 1,75 5.33,76 0.637,77 41.1,78 2.897,79 1.357,80 0.654,81 15.674,82 15.267,83 3.674,84 3.674,85 157.906,86 7.624,87 12.453,88 12.993,89 5.741,90 4.055,91 3.073,92 2.929,93 6.141,94 1.312,95 3.073,96 0.505,97 4.104,98 0.121,100 5.749,101 6.279,102 7.428,103 1,104 58.807,105 27.016,106 22.109,107 10.015,108 10.955,109 12.574,110 11.57,111 19.65,112 5,113 13.72,114 15.248,115 6.447,116 10.153,117 4.5,118 4.727,119 8.106,120 8.989,121 10.153,122 6.042,123 9.834,124 10.717,125 0.981,126 5.248,127 0.73,128 5.407,129 -0.049,131 11.84,132 0.969,133 1.041,135 5.422,136 1.505,137 1.073,138 1.45,139 0.181,140 0.281,141 3.925,142 3.958,143 2.032,144 5.541,145 5.298,146 5.455,147 48.182,148 5.551,149 2.694,150 1.677,151 1.883,152 1.506,154 23,155 17,156 13,157 8,158 36,159 4.345,160 0.431,162 4.345,163 4.055,164 4.345,165 2,166 1,167 8.214,168 0.426,169 22.649,170 24.178,171 17.556,172 1.211,173 0.588,174 -0.112,175 5.116,176 5.607,177 4.649,178 2.736,179 17.526,180 1.859,181 -4.928,182 0.885,183 0.295,184 6.984,185 60.089,186 322.065,187 38.034,188 11.259,189 1,190 797.319,191 56.276,192 1.335,193 1.66,194 1.622,195 7.348,196 4.178,197 1.706,198 14.961,199 6.032,200 36.381,201 186.02,202 7.831,203 4.582,204 4.704,205 4.155,206 4.091,207 5.79,208 4.088,209 5.272,210 4.587,211 4.475,212 6.604,213 4.454,214 4.617,215 6.746,216 4.595,217 5.786,218 4.654,219 4.655,220 6.748,221 4.602,222 4.741,223 4.634,224 4.629,225 5.542,226 5.734,227 4.838,228 4.701,229 6.98,230 4.698,231 5.655,232 5.845,233 4.904,234 4.783,235 7.04,236 4.785,237 5.728,238 5.928,239 4.935,240 4.851,241 7.135,242 4.842,243 0.221,244 1.495,245 16.786,246 8.141,247 40.298,248 9.885,249 1.206,250 2.673,251 33.026,252 14.009,253 191.387,254 1.478,255 232.702,256 1.338,257 2.997,258 199.076,259 1.954,260 3.083,261 17.69,262 1.573,263 3.197,264 19.054,265 268.733,266 1.725,267 3.707,268 64.271,269 21.514,270 245.559,271 25.722,272 2.158,273 3.881,274 70.953,275 23.017,276 348.509,277 27.839,278 165,279 77,280 0.252,281 0.56,282 0.701,283 0.807,284 0.85,285 0.856,286 3.954,288 3,293 3,296 1,301 16,302 5,309 1,311 2,312 2,319 1,320 3,323 4,324 5,325 31,329 3,331 2,332 8,333 21,337 11,341 17,342 7,344 4,345 11,347 3,349 4,352 16,355 2,356 1,358 9,360 1,362 20,366 1,367 14,370 15,372 1,373 3,374 14,380 27,385 12,388 2,389 2,390 5,392 1,395 7351,396 32.659,397 32.659,398 32.659,399 32.659,400 32.659,401 29.228,402 33.558,403 19.124,404 33.257,405 26.687,406 26.687,407 26.687,408 26.687,409 26.687,410 21.415,411 9.178,412 27.682,413 4.786,414 2.695,415 1.742,416 1.022,417 0.734,418 0.689,419 4.636,425 1587,426 6.782,431 301.002,432 2.12,433 97.417,436 0.25,437 0.33,438 0.33,439 0.7,440 0.5,441 0.17,443 0.33,444 114.5,445 763,446 4.461,447 4.609,448 7.185,449 4.246,450 3.354,451 3.975,452 11.865,453 3.079,454 4.432,455 3.886,456 6.51,457 4.079,458 3.137,459 2.19,460 10.211,461 2.999,462 3.781,463 2.093,464 4.116,465 3.634,466 3.844,467 2.853,468 3.481,469 1.94,470 9.05,471 2.822,472 4.06,473 3.284,474 3.725,475 2.744,476 3.401,477 1.796,478 8.709,479 3.979,480 3.167,481 5.71,482 3.67,483 2.69,484 3.221,485 1.119,486 7.893,487 2.622,488 3.768,489 2.958,490 5.471,491 3.404,492 2.447,493 3.017,494 0.721,495 7.269,496 2.39,497 3.664,498 2.925,499 5.293,500 3.369,501 2.392,502 2.91,503 0.393,504 6.772,505 2.263,506 3.463,507 2.733,508 5.136,509 3.109,510 2.159,511 2.698,512 0.161,513 6.27,514 2.038,515 3.421,516 2.682,517 4.961,518 3.045,519 2.059,520 2.543,521 0.135,522 5.652,523 1.996,524 3.288,525 2.584,526 4.885,527 2.854,528 1.874,529 2.462,530 0.086,531 5.362,532 1.801,533 3.118,534 2.223,535 4.42,536 2.721,537 1.761,538 2.427,540 4.488,541 1.663,542 3.11,543 2.005,544 4.396,545 2.618,546 1.618,547 2.194,548 4.356,549 1.618,550 2.927,551 1.889,552 4.164,553 2.513,554 1.513,555 2.083,556 3.641,557 1.509,558 2.889,559 1.618,560 3.841,561 2.404,562 1.403,563 2.055,564 3.044,565 1.402,566 23.424,567 0.459,568 1.779,569 0.035,570 61.75,571 30,572 31.75,573 56.865,574 1.115,575 56.976,576 0.633,577 71.101,578 1.394,579 12.72,580 0.249,581 0.221,582 0.192,583 0.043,584 3,585 1.052,586 1.048,587 0.941,588 0.42,589 0.891,590 1.089,591 0.414,592 0.784,593 0.873,594 1.064,595 1.076,596 0.681,597 1.14,598 0.822,599 0.842,600 0.981,601 0.859,602 0.932,603 1.267,604 0.996,605 0.899,606 1.281,607 0.912,608 0.856,609 1.013,610 0.923,611 1.354,612 1.109,613 1.031,614 1.041,615 1.351,616 0.964,617 1.304,618 1.012,619 1.032,620 0.888,621 0.878,622 14.5,623 0.879,624 5.556,625 3.625,626 3.169,627 2.368,628 1.852,629 1.592,630 1.249,631 1.066,632 43800,633 139616,634 1.951,636 19,640 13,642 1.867,643 1.779,644 3.763,648 153.512,649 1.706,650 3.797,651 4.75,652 5.469,653 5.758,654 5.803,655 3.223,656 5.079,657 5.641,658 4.016,659 5120.36,660 10.111,661 104977,665 584.267,666 1.704,667 5.564,668 0.269,669 0.008,670 0.072,671 0.047,672 0.04,673 0.028,674 0.019,675 0.016,676 0.012,677 0.01,678 0.519,680 0.5,681 1.306,682 305.36,683 -0.071,684 0.004,685 0.002,686 0.045,687 -0.102,688 0.053,689 0.188,690 0.125,691 -0.024,692 0.309,693 0.049,694 0.005,695 -0.161,696 -0.081,697 0.051,698 0.007,699 0.131,700 -0.009,701 -0.017,702 0.073,703 -0.081,704 -0.007,705 -0.064,706 0.044,707 -0.053,708 0.013,709 0.043,710 -0.096,711 0.105,712 -0.033,713 0.076,714 0.038,715 -0.144,716 -0.047,717 -0.033,718 -0.12,719 -0.016,720 0.01,721 -0.024,722 0.091,723 -0.081,724 0.072,725 6.548,726 7.009,727 69.35,728 1.019,729 1.139,730 4.007,731 4.357,732 4.927,733 5.004,734 5.159,735 9.144,736 704.82,737 4.007,738 5.572,739 6.389,740 7.27,741 6.7,742 1,746 1,747 3,748 1,750 2,751 16,756 4,757 23,762 1,765 90,767 28,768 4,769 54,771 93,772 37,773 22,774 16,777 4,778 5,781 4,784 1,785 27,786 10,787 1,788 5,791 1,792 4,795 5,799 3,800 39,801 14,802 14,805 6,809 0.75,810 5,819 4,822 1,823 1,824 2,831 1,834 1,837 3,841 3,843 3,844 51,848 2,849 4,850 1,852 3,854 2,857 3,858 5.6,860 4,862 1,863 28.667,864 16.429,865 10.931,866 4.968,868 12.86,869 4.27,870 4.824,871 0.9,872 77,873 20.954,874 10.77,875 8.252,876 34.56,877 27.964,878 2.752,879 140.333,881 376.675,882 231.588,884 111.58,885 44.88,887 231.588,888 488.255,889 181.492,890 26.476,891 151.62,892 133.133,893 105.012,894 7.222} {0 CHEMBL1160809,1 0.327,2 248.192,3 107.206,4 175.5,5 3.524,6 136.612,7 -0.169,8 3.486,10 3.486,11 175.5,12 3,13 2,14 0.652,17 0.939,18 0.152,19 0.635,20 0.791,21 1.129,23 0.324,25 2.226,27 -0.042,28 2.171,29 3,30 8,32 3,33 5.837,34 6.057,35 6.283,36 6.349,37 293.072,38 293.072,39 0.362,40 -4.06,41 -4.01,42 -3.8,43 2.833,44 8.028,45 9.573,46 7,47 7,51 0.827,55 3,56 4.123,59 5.466,60 285.942,61 0.171,62 1.756,63 3.981,64 -0.07,65 2.016,66 136.612,67 47.4,68 0.61,69 1.538,70 1,71 1,72 1,73 2,74 1,75 5.322,76 0.601,77 37.9,78 1.211,79 1.145,80 0.633,81 16.793,82 16.446,83 3.569,84 3.569,85 164.288,86 7.334,87 12.645,88 13.167,89 5.846,90 3.968,91 2.985,92 2.922,93 6.075,94 1.376,95 2.985,96 0.394,97 4.083,98 0.115,100 5.414,101 5.82,102 6.447,103 1,104 68.233,105 32.886,106 25.094,107 9.561,108 10.415,109 11.922,110 11.732,111 22.131,112 11,113 12.927,114 14.354,115 6.379,116 9.629,117 4.575,118 4.86,119 8.182,120 9.087,121 9.629,122 5.683,123 9.953,124 10.861,125 1.114,126 5.011,127 0.788,128 5.313,129 -0.031,130 6,131 10.016,132 1.147,133 0.991,135 5.615,136 1.508,137 1.08,138 1.453,139 0.145,140 0.229,141 3.918,142 3.952,143 2.026,144 5.628,145 5.398,146 5.384,147 62.79,148 5.731,149 2.623,150 1.641,151 1.864,152 1.562,154 23,155 16,156 11,157 8,158 26,159 3.674,160 0.44,162 3.674,163 3.987,164 3.674,165 2,166 1,167 7.892,168 0.222,169 30.389,170 25.634,171 21.809,172 1.035,173 0.4,174 -0.137,175 5.243,176 5.83,177 4.777,178 3.068,179 21.531,180 1.836,181 -3.335,182 0.947,183 0.316,184 7.008,185 75.682,186 345.247,187 34.824,188 14.045,189 1,190 1182.94,191 64.36,192 1.314,193 1.607,194 1.572,195 7.33,196 4.127,197 1.674,198 16.14,199 5.943,200 35.323,201 180.513,202 7.357,203 4.638,204 4.767,205 4.163,206 4.128,207 5.745,208 4.114,209 5.412,210 4.624,211 4.579,212 6.6,213 4.535,214 4.661,215 6.779,216 4.688,217 5.995,218 4.654,219 4.729,220 6.794,221 4.645,222 4.713,223 4.633,224 4.615,225 5.596,226 5.806,227 4.766,228 4.669,229 6.978,230 4.652,231 5.657,232 5.862,233 4.815,234 4.759,235 6.963,236 4.737,237 5.768,238 5.98,239 4.82,240 4.855,241 7.07,242 4.807,243 0.185,244 1.587,245 20.031,246 9.02,247 43.437,248 11.698,249 1.203,250 2.909,251 40.755,252 16.469,253 207.704,254 1.491,255 263.408,256 1.537,257 3.149,258 233.882,259 2.078,260 3.036,261 18.266,262 1.783,263 3.102,264 18.84,265 312.168,266 1.629,267 3.59,268 67.975,269 21.273,270 265.726,271 27.633,272 2.151,273 3.86,274 76.933,275 23.608,276 368.869,277 30.923,278 135,279 79,280 0.247,281 0.554,282 0.72,283 0.796,284 0.822,285 0.822,286 3.935,288 2,289 4,293 3,296 1,301 9,302 2,309 1,311 2,312 2,319 1,320 3,323 4,324 5,325 30,329 6,331 2,332 8,333 18,337 14,341 15,342 4,344 4,345 13,347 3,349 2,352 13,355 2,356 1,358 8,360 1,362 14,366 1,367 12,370 18,372 1,373 3,374 9,380 24,385 12,388 2,389 2,390 5,392 1,395 6824,396 32.245,397 32.245,398 32.245,399 32.245,400 32.245,401 30.056,402 31.393,403 18.652,404 32.82,405 26.695,406 26.695,407 26.695,408 26.695,409 26.695,410 23.257,411 8.966,412 27.669,413 4.896,414 2.813,415 1.688,416 1.169,417 0.993,418 0.993,419 4.625,425 1733,426 6.782,429 749.374,432 2.334,433 98.081,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 112.5,445 807,446 4.466,447 4.609,448 7.287,449 4.42,450 3.458,451 3.975,452 13.109,453 3.329,454 4.451,455 3.878,456 7.185,457 4.244,458 3.353,459 2.189,460 11.864,461 3.045,462 3.793,463 1.986,464 4.061,465 3.657,466 3.772,467 2.792,468 3.472,469 1.927,470 8.787,471 2.733,472 3.968,473 3.369,474 3.673,475 2.697,476 3.239,477 1.792,478 7.929,479 3.79,480 3.273,481 5.669,482 3.548,483 2.569,484 3.018,485 1.119,486 7.833,487 2.502,488 3.653,489 2.925,490 5.464,491 3.439,492 2.476,493 2.9,494 0.425,495 7.254,496 2.402,497 3.625,498 2.735,499 5.284,500 3.328,501 2.356,502 2.72,503 0.314,504 6.731,505 2.249,506 3.377,507 2.679,508 5.097,509 3.066,510 2.111,511 2.477,512 0.149,513 6.116,514 2.002,515 3.33,516 2.595,517 5.061,518 3.016,519 2.055,520 2.425,521 0.135,522 6.076,523 2,524 3.157,525 2.429,526 5.061,527 3,528 2,529 2.237,530 0.019,531 6.076,532 2,533 3.016,534 2.227,535 4.96,536 3,537 2,538 2.064,540 5.715,541 1.917,542 3,543 2.014,544 4.683,545 2.812,546 1.823,547 2.019,548 4.653,549 1.795,550 3,551 2,552 4.396,553 2.731,554 1.762,555 2,556 4.485,557 1.677,558 2.914,559 2,560 4.097,561 2.491,562 1.489,563 2,564 3.38,565 1.487,566 22.924,567 0.458,568 1.758,569 0.035,570 51.75,571 20,572 31.75,573 65.77,574 1.315,575 58.076,576 0.611,577 56.029,578 1.121,579 9.541,580 0.191,581 0.281,582 0.174,583 0.044,584 3,585 1.119,586 1.138,587 1.02,588 0.388,589 0.949,590 1.194,591 0.37,592 0.656,593 0.91,594 1.011,595 1.167,596 0.557,597 1.188,598 0.824,599 0.833,600 0.945,601 0.777,602 0.903,603 1.348,604 0.986,605 0.897,606 1.29,607 0.905,608 0.943,609 0.932,610 0.891,611 1.353,612 1.13,613 1.062,614 1.047,615 1.417,616 0.992,617 1.344,618 1.094,619 1.196,620 1.014,621 1.052,622 15.5,623 0.674,624 4.889,625 4.5,626 2.987,627 2.097,628 2.012,629 1.097,630 1.293,631 0.969,632 46638,633 129553,634 1.994,635 15,636 12,640 11,642 1.858,643 1.818,644 3.887,648 159.011,649 1.674,650 3.757,651 4.882,652 5.401,653 5.577,654 5.577,655 3.323,656 4.886,657 5.615,658 4.144,659 5076.75,660 10.028,661 103909,665 624.136,666 1.709,667 5.539,668 0.287,669 0.008,670 0.062,671 0.058,672 0.039,673 0.026,674 0.023,675 0.012,676 0.014,677 0.01,678 0.538,679 0.17,680 0.38,681 1.023,682 300.343,683 -0.062,684 0.008,685 0.014,686 0.053,687 -0.062,688 0.061,689 0.154,690 0.087,691 -0.06,692 0.307,693 0.088,694 -0.047,695 -0.099,696 -0.141,697 0.097,698 0.01,699 0.142,700 0.003,701 0.002,702 0.089,703 -0.086,704 -0.03,705 -0.041,706 0.035,707 -0.036,708 0.019,709 -0.013,710 -0.058,711 0.061,712 0.034,713 0.041,714 0.062,715 -0.138,716 -0.035,717 -0.051,718 -0.125,719 -0.021,720 0.003,721 -0.182,722 -0.012,723 -0.123,724 -0.087,725 6.504,726 6.729,727 67.738,728 1.014,729 1.145,730 4.007,731 4.382,732 5.081,733 5.193,734 5.313,735 9.642,736 698.87,737 4.007,738 5.587,739 6.425,740 7.326,741 6.3,742 1,746 1,747 3,748 1,751 9,756 3,757 12,762 1,765 95,767 17,768 2,769 54,771 99,772 36,773 12,774 9,777 5,778 9,781 3,783 4,784 1,785 17,786 19,787 5,788 5,791 1,792 4,795 5,799 3,800 45,801 14,802 14,805 6,809 0.6,810 5,819 6,820 3,823 1,824 2,831 1,834 1,837 3,841 2,843 3,844 50,848 8,849 4,850 1,852 7,854 2,857 3,858 5.3,860 4,862 1,863 27.5,864 16.679,865 10.611,866 5.781,868 11.846,869 4.19,870 4.682,871 0.909,872 78,873 20.493,874 10.61,875 8.173,876 34.942,877 30.039,878 2.673,879 133.667,881 447.302,882 163.305,884 111.58,885 44.88,887 163.305,888 558.881,889 181.492,890 17.65,891 85.286,892 133.133,893 96.68,894 7.097} {0 CHEMBL1160813,1 0.299,2 248.192,3 107.206,4 175.5,5 3.497,6 136.612,7 -0.241,8 3.519,10 3.519,11 175.5,12 3,13 2,14 0.65,17 0.932,18 0.147,19 0.632,20 0.802,21 1.089,23 0.322,25 2.226,27 -0.029,28 2.171,29 3,30 8,32 3,33 5.846,34 6.073,35 6.296,36 6.37,37 293.072,38 293.072,39 0.364,40 -4.24,41 -4.18,42 -3.95,43 3.008,44 9.045,45 9.587,46 7,47 7,51 0.795,55 3,56 4.125,59 5.473,60 274.171,61 0.168,62 1.761,63 3.982,64 -0.024,65 2.018,66 136.612,67 48,68 0.607,69 1.55,70 1,71 1,72 1,73 2,74 1,75 5.329,76 0.605,77 37.8,78 1.2,79 1.143,80 0.631,81 17.093,82 16.655,83 3.569,84 3.569,85 173.113,86 7.381,87 12.7,88 13.22,89 5.892,90 4.243,91 3.352,92 3.042,93 6.115,94 1.375,95 3.352,96 0.402,97 4.085,98 0.114,100 5.432,101 5.832,102 6.473,103 1,104 71.574,105 35.923,106 26.241,107 9.626,108 10.512,109 12.001,110 11.783,111 23.743,112 11,113 13.028,114 14.443,115 7.185,116 11.864,117 4.595,118 4.883,119 8.22,120 9.131,121 11.864,122 5.689,123 9.997,124 10.911,125 1.177,126 5.024,127 0.766,128 5.361,129 -0.035,130 6,131 10.26,132 1.234,133 0.964,135 5.647,136 1.518,137 1.09,138 1.464,139 0.147,140 0.233,141 3.919,142 3.953,143 2.027,144 5.673,145 5.425,146 5.434,147 64.373,148 5.809,149 2.623,150 1.646,151 1.867,152 1.562,154 24,155 16,156 11,157 8,158 32,159 3.674,160 0.431,162 3.674,163 3.988,164 3.674,165 2,166 1,167 7.985,168 0.218,169 31.826,170 26.77,171 22.739,172 1.025,173 0.392,174 -0.146,175 5.272,176 5.855,177 4.827,178 3.212,179 22.587,180 1.839,181 -3,182 0.946,183 0.315,184 7.052,185 82.502,186 352.692,187 34.824,188 14.349,189 1,190 1209.47,191 68.113,192 1.323,193 1.623,194 1.581,195 7.341,196 4.403,197 1.659,198 16.137,199 6.217,200 38.651,201 184.912,202 7.274,203 4.666,204 4.796,205 4.181,206 4.156,207 5.766,208 4.139,209 5.444,210 4.653,211 4.614,212 6.615,213 4.569,214 4.692,215 6.809,216 4.734,217 6.085,218 4.692,219 4.784,220 6.843,221 4.69,222 4.752,223 4.674,224 4.655,225 5.644,226 5.853,227 4.797,228 4.712,229 7.017,230 4.694,231 5.697,232 5.899,233 4.869,234 4.821,235 6.993,236 4.797,237 5.841,238 6.052,239 4.88,240 4.944,241 7.126,242 4.889,243 0.173,244 1.625,245 20.956,246 9.361,247 42.011,248 12.236,249 1.203,250 2.984,251 42.517,252 17.077,253 209.897,254 1.423,255 257.275,256 1.584,257 3.325,258 240.985,259 2.102,260 3.146,261 18.925,262 1.88,263 3.208,264 19.69,265 329.542,266 1.559,267 3.761,268 70.482,269 22.51,270 260.288,271 29.436,272 2.2,273 4.143,274 82.601,275 25.657,276 379.857,277 33.88,278 158,279 82,280 0.243,281 0.552,282 0.711,283 0.78,284 0.805,285 0.805,286 3.954,288 3,289 3,290 1,293 3,296 1,301 9,302 2,309 1,311 2,312 2,319 1,320 3,323 4,324 5,325 32,329 6,331 2,332 9,333 18,337 15,341 16,342 4,344 4,345 15,347 3,349 2,352 13,355 2,356 1,358 9,360 1,362 15,366 1,367 13,370 22,372 1,373 3,374 9,380 29,385 12,388 2,389 2,390 5,392 1,395 7099,396 32.51,397 32.51,398 32.51,399 32.51,400 32.51,401 30.321,402 31.393,403 18.664,404 33.084,405 27.206,406 27.206,407 27.206,408 27.206,409 27.206,410 23.771,411 8.996,412 28.176,413 4.956,414 2.851,415 1.764,416 1.294,417 1.123,418 1.123,419 4.643,425 1764,426 7,429 765.759,432 2.29,433 99.537,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 114.5,445 823,446 4.473,447 4.609,448 7.289,449 4.424,450 3.461,451 3.975,452 13.11,453 3.349,454 4.452,455 3.915,456 7.238,457 4.36,458 3.369,459 2.189,460 12.179,461 3.323,462 3.8,463 1.986,464 4.065,465 3.696,466 3.837,467 2.858,468 3.473,469 1.927,470 8.961,471 2.79,472 4.033,473 3.369,474 3.675,475 2.701,476 3.438,477 1.792,478 7.937,479 3.804,480 3.275,481 5.671,482 3.558,483 2.582,484 3.072,485 1.119,486 7.852,487 2.508,488 3.661,489 3.041,490 5.47,491 3.442,492 2.476,493 2.902,494 0.425,495 7.261,496 2.415,497 3.653,498 2.925,499 5.408,500 3.355,501 2.384,502 2.755,503 0.314,504 6.885,505 2.272,506 3.487,507 2.731,508 5.275,509 3.245,510 2.256,511 2.582,512 0.149,513 6.62,514 2.219,515 3.377,516 2.679,517 5.093,518 3.065,519 2.11,520 2.471,521 0.135,522 6.092,523 2,524 3.317,525 2.592,526 5.061,527 3,528 2,529 2.425,530 0.019,531 6.076,532 2,533 3.141,534 2.227,535 5.061,536 3,537 2,538 2.218,540 6.076,541 2,542 3,543 2.022,544 4.956,545 2.969,546 1.991,547 2.064,548 5.64,549 1.877,550 3,551 2,552 4.396,553 2.739,554 1.792,555 2,556 4.49,557 1.682,558 2.916,559 2,560 4.199,561 2.494,562 1.491,563 2,564 3.533,565 1.488,566 23.424,567 0.459,568 1.957,569 0.038,570 52.25,571 20,572 32.25,573 70.151,574 1.376,575 59.376,576 0.606,577 57.262,578 1.123,579 9.538,580 0.187,581 0.281,582 0.192,583 0.064,584 3,585 1.126,586 1.147,587 1.031,588 0.385,589 0.931,590 1.156,591 0.366,592 0.653,593 0.972,594 1.059,595 1.25,596 0.56,597 1.267,598 0.784,599 0.788,600 0.897,601 0.731,602 0.853,603 1.384,604 0.982,605 0.898,606 1.331,607 0.905,608 0.975,609 0.899,610 0.876,611 1.323,612 1.142,613 1.043,614 1.064,615 1.386,616 0.999,617 1.341,618 1.082,619 1.222,620 1.031,621 1.08,622 17,623 0.769,624 5.333,625 4.875,626 3.227,627 2.208,628 2.257,629 1.285,630 1.502,631 1.086,632 48235,633 132360,634 1.978,635 18,636 12,640 10,642 1.863,643 1.795,644 3.874,648 162.552,649 1.659,650 3.763,651 4.851,652 5.32,653 5.491,654 5.491,655 3.305,656 4.837,657 5.643,658 4.136,659 5273.44,660 10.088,661 108612,665 648.242,666 1.767,667 5.558,668 0.309,669 0.008,670 0.065,671 0.061,672 0.04,673 0.026,674 0.025,675 0.013,676 0.015,677 0.011,678 0.574,680 0.38,681 1.026,682 307.291,683 -0.06,684 0.008,685 0.015,686 0.051,687 -0.066,688 0.059,689 0.175,690 0.117,691 -0.017,692 0.312,693 0.084,694 -0.085,695 -0.153,696 -0.206,697 0.088,698 0.028,699 0.189,700 0.037,701 0.02,702 0.135,703 -0.092,704 -0.025,705 -0.045,706 0.029,707 -0.041,708 0.015,709 -0.041,710 -0.036,711 0.04,712 0.064,713 0.02,714 0.071,715 -0.123,716 -0.038,717 -0.037,718 -0.109,719 -0.019,720 0.011,721 -0.213,722 -0.021,723 -0.131,724 -0.111,725 6.509,726 6.934,727 68.811,728 1.012,729 1.145,730 4.025,731 4.419,732 5.1,733 5.209,734 5.342,735 9.611,736 712.9,737 4.025,738 5.617,739 6.454,740 7.363,741 6.1,742 1,746 1,747 3,748 1,751 9,756 3,757 12,762 1,765 98,767 17,768 2,769 55,771 102,772 37,773 12,774 9,777 5,778 9,781 4,782 1,783 4,784 1,785 17,786 20,787 4,788 5,791 1,792 4,795 5,799 3,800 47,801 14,802 14,805 6,809 0.6,810 5,819 6,820 3,823 1,824 2,831 1,834 1,837 3,841 3,843 3,844 51,848 8,849 4,850 1,852 6,854 3,857 3,858 5.1,860 4,862 1,863 28.417,864 17.595,865 10.667,866 5.836,868 11.777,869 4.205,870 4.71,871 0.909,872 80,873 20.908,874 10.838,875 8.158,876 35.678,877 30.736,878 2.658,879 135.583,881 470.844,882 172.13,884 111.58,885 44.88,887 172.13,888 582.424,889 181.492,890 26.476,891 85.286,892 133.133,893 96.68,894 6.921} {0 CHEMBL122170,1 0.246,2 278.664,3 98.79,4 195.22,5 2.856,6 141.668,7 0.043,8 3.282,10 3.282,11 203.6,12 1,13 1,14 0.718,17 0.91,18 0.19,19 0.625,20 0.936,21 1.194,23 0.318,25 2.064,26 2,27 -0.114,28 2.047,29 4,30 13,32 2,33 5.531,34 5.66,35 5.779,36 5.8,37 278.664,38 278.664,39 0.225,40 -3.92,41 -3.87,42 -3.67,43 2.688,44 7.226,45 9.603,46 6,47 6,48 1,49 2,50 1,51 1.135,52 1,53 42.683,54 10.504,55 5,56 4.078,57 195.675,58 1,59 5.722,60 248.459,61 0.168,62 1.673,63 3.963,64 -0.105,65 1.969,66 105.234,67 53.1,68 0.576,69 1.445,70 1,71 1,72 1,73 1,74 1,75 5.526,76 0.685,77 32.7,78 1.409,79 1.172,80 0.616,81 16.556,82 16.122,83 3.902,84 3.902,85 158.817,86 7.24,87 12.231,88 12.776,89 5.928,90 3.948,91 2.967,92 2.834,93 6.322,94 1.003,95 2.967,96 0.44,97 4.077,98 0.126,100 5.141,101 5.49,102 6.073,104 81.73,105 31.154,106 29.444,107 9.746,108 10.974,109 12.49,110 11.357,111 21.461,112 15,113 13.86,114 15.348,115 6.43,116 9.858,117 4.357,118 4.564,119 7.922,120 8.789,121 9.858,122 5.609,123 9.634,124 10.505,125 1.296,126 4.76,127 1.027,128 4.875,129 -0.012,130 7,131 12.631,132 1.199,133 0.879,134 1,135 5.61,136 1.441,137 1.112,138 1.389,139 0.171,140 0.28,141 3.866,142 3.906,143 2.005,144 5.691,145 4.812,146 4.942,147 68.651,148 5.689,149 2.358,150 1.678,151 1.891,152 1.576,154 17,155 5,156 3,157 3,158 11,159 4.502,160 0.413,162 4.502,163 4.725,164 4.502,165 1,166 1,167 8.116,168 0.125,169 30.305,170 28.243,171 22.669,172 0.951,173 0.326,174 0.089,175 5.252,176 5.859,177 4.714,178 2.74,179 20.79,180 1.898,181 -2.872,182 1.143,183 0.381,184 6.965,185 78.691,186 319.722,187 35.57,188 14.434,190 356.438,191 74.331,192 1.449,193 1.666,194 1.697,195 7.611,196 4.134,197 1.599,198 20.261,199 4.448,200 19.785,201 175.354,202 6.785,203 4.644,204 4.776,205 4.193,206 4.105,207 5.639,208 4.055,209 5.446,210 4.471,211 4.51,212 6.357,213 4.42,214 4.615,215 6.582,216 4.6,217 5.931,218 4.693,219 4.725,220 6.777,221 4.617,222 4.696,223 4.67,224 4.571,225 5.614,226 5.856,227 4.564,228 4.623,229 6.824,230 4.52,231 5.545,232 5.78,233 4.482,234 4.618,235 6.622,236 4.506,237 5.57,238 5.807,239 4.55,240 4.645,241 6.741,242 4.539,243 0.147,244 1.411,245 26.841,246 9.334,247 30.672,248 13.025,249 0.811,250 2.194,251 47.812,252 16.011,253 105.165,254 1.001,255 132.738,256 1.09,257 2.794,258 189.374,259 1.888,260 2.657,261 20.637,262 1.711,263 2.501,264 19.824,265 256.07,266 1.056,267 2.441,268 65.993,269 19.258,270 192.881,271 27.847,272 1.305,273 2.521,274 66.898,275 20.001,276 224.685,277 28.721,278 96,279 64,280 0.236,281 0.508,282 0.705,283 0.823,284 0.883,285 0.904,286 3.853,288 1,292 5,293 2,294 1,301 4,302 2,311 3,312 1,319 3,320 5,322 1,323 6,324 2,325 14,329 11,331 1,332 4,333 9,337 15,341 6,342 6,344 6,345 13,347 2,349 8,351 5,352 11,355 4,356 1,358 11,362 7,364 1,365 2,370 14,373 3,374 12,376 1,380 15,384 4,385 11,388 1,389 1,390 5,395 5674,396 30.424,397 30.424,398 30.424,399 30.424,400 30.424,401 28.799,402 31.736,403 18.655,404 30.99,405 23.666,406 23.666,407 23.666,408 23.666,409 23.666,410 20.952,411 8.856,412 24.56,413 5.016,414 3.177,415 1.843,416 1.041,417 0.64,418 0.497,419 4.532,425 1916,426 5.745,432 3.469,433 83.283,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 102,445 932,446 4.722,447 4.513,448 6.825,449 4.221,450 3.282,451 2.011,452 11.366,453 3.077,454 4.295,455 3.852,456 6.559,457 3.991,458 3.062,459 1.929,460 10.179,461 2.923,462 3.675,463 1.674,464 4.084,465 3.593,466 3.826,467 2.858,468 3.206,469 1.416,470 9.467,471 2.735,472 3.683,473 3.392,474 3.415,475 2.451,476 2.839,477 1.246,478 7.317,479 3.43,480 2.641,481 5.287,482 3.117,483 2.161,484 2.664,485 0.677,486 6.469,487 2.052,488 3.349,489 2.622,490 5.035,491 3.04,492 2.068,493 2.409,494 0.626,495 5.696,496 1.995,497 2.963,498 2.351,499 4.793,500 2.904,501 1.904,502 2.046,503 0.164,504 5.11,505 1.903,506 2.921,507 2.124,508 4.12,509 2.793,510 1.826,511 1.951,512 0.083,513 3.835,514 1.751,515 2.877,516 2.02,517 4.03,518 2.666,519 1.669,520 1.923,521 0.069,522 3.459,523 1.661,524 2.715,525 1.841,526 3.915,527 2.597,528 1.59,529 1.731,531 3.415,532 1.598,533 2.688,534 1.782,535 3.883,536 2.431,537 1.432,538 1.665,540 3.278,541 1.43,542 2.566,543 1.58,544 3.741,545 2.382,546 1.414,547 1.555,548 3.168,549 1.364,550 2.487,551 1.556,552 3.667,553 2.326,554 1.35,555 1.419,556 3.014,557 1.312,558 2.414,559 1.522,560 3.567,561 2.183,562 1.26,563 1.414,564 2.806,565 1.157,566 21.567,567 0.469,568 1.153,569 0.025,570 43.75,571 15,572 28.75,573 59.488,574 1.293,575 55.833,576 0.57,577 43.358,578 0.943,579 7.585,580 0.165,581 0.314,582 0.153,583 0.039,585 1.577,586 1.403,587 1.184,588 0.603,589 1.276,590 1.264,591 0.497,592 0.911,593 0.982,594 0.904,595 0.96,596 0.868,597 0.965,598 1.188,599 1.04,600 1.105,601 1.158,602 1.01,603 1.331,604 0.957,605 0.992,606 1.376,607 0.933,608 1.139,609 0.979,610 0.913,611 1.224,612 1.045,613 1.032,614 1.035,615 1.299,616 1.028,617 0.99,618 0.994,619 0.967,620 1.007,621 0.99,622 9,623 0.389,624 4.889,625 4.063,626 2.691,627 1.646,628 1.11,629 0.75,630 0.576,631 0.526,632 40099,633 97906,634 1.953,635 19,636 16,637 1,640 10,642 1.831,643 1.81,644 4.199,648 156.657,649 1.599,650 3.438,651 4.772,652 5.573,653 5.974,654 6.117,655 3.74,656 5.35,657 5.483,658 4.435,659 4589.83,660 9.724,661 94904.8,665 648.242,666 1.552,667 5.436,668 0.188,669 0.007,670 0.076,671 0.057,672 0.038,673 0.024,674 0.017,675 0.012,676 0.009,677 0.008,678 0.435,679 0.17,680 0.63,681 1.978,682 277.074,683 -0.01,684 -0.137,685 0.135,686 -0.046,687 -0.079,688 0.015,689 -0.046,690 -0.023,691 -0.11,692 0.173,693 0.002,694 0.071,695 0.063,696 0.045,697 -0.028,698 -0.069,699 0.044,700 -0.061,701 -0.041,702 -0.018,703 0.047,704 0.027,705 0.04,706 0.025,707 0.061,708 0.018,709 0.072,710 0.115,711 -0.013,712 0.048,713 0.035,714 0.053,715 -0.11,716 -0.035,717 -0.035,718 -0.095,719 -0.021,720 0.026,721 0.024,722 0.008,723 0.092,724 0.015,725 4.971,726 6.386,727 84.858,728 1.003,729 1.142,730 3.892,731 4.174,732 4.71,733 4.727,734 4.754,735 11.144,736 664.97,737 3.892,738 5.416,739 6.229,740 7.088,741 6.1,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,761 1,765 98,767 12,768 1,769 48,771 100,772 32,773 6,774 4,775 1,777 3,778 3,781 1,785 10,786 22,788 6,790 1,791 1,792 5,795 4,800 52,801 13,802 14,803 1,805 6,809 1,810 7,819 2,824 1,825 1,831 1,833 1,835 1,837 3,839 1,841 1,844 46,846 1,847 1,848 18,849 2,850 1,852 3,853 2,858 7.1,860 5,862 1,863 25.417,864 16.683,865 10.444,866 6.492,868 16.082,869 4.06,870 4.494,871 0.929,872 71,873 17.759,874 7.979,875 7.987,876 32.982,877 27.284,878 2.487,879 114.417,881 541.471,882 122.167,884 173.431,886 5.807,887 116.359,888 714.902,889 105.234,890 8.825,891 102.801,892 136.348,893 52.167,894 5.602} {0 CHEMBL122435,1 0.32,2 310.348,3 73.922,4 206.22,5 4.015,6 184.352,7 -0.004,8 3.282,10 3.282,11 214.6,12 1,13 1,14 0.765,17 0.908,18 0.129,19 0.653,20 0.863,21 1.13,23 0.335,25 2.025,26 2,27 -0.172,28 2.045,29 4,30 5,32 2,33 5.421,34 5.498,35 5.579,36 5.569,37 310.348,38 310.348,39 0.217,40 -1,41 -1.1,42 -1.2,43 -0.228,44 0.052,45 8.908,46 7,47 7,48 1,49 2,50 1,51 1.195,52 1,53 42.683,54 19.7,55 5,56 4.07,57 147.92,58 1,59 5.722,60 256.6,61 0.179,62 1.783,63 3.958,64 -0.084,65 1.916,66 105.234,67 47.1,68 0.605,69 1.498,70 1,71 1,72 1,73 1,74 1,75 5.471,76 0.741,77 32.4,78 1.256,79 1.164,80 0.629,81 11.598,82 11.3,83 3.892,84 3.892,85 125.123,86 7.19,87 12.146,88 12.685,89 5.619,90 3.937,91 2.955,92 2.833,93 6.303,94 0.792,95 2.955,96 0.537,97 4.072,98 0.122,100 5.055,101 5.409,102 5.867,104 63.164,105 21.291,106 19.865,107 9.727,108 10.967,109 12.481,110 11.264,111 15.327,112 7,113 13.854,114 15.341,115 6.405,116 9.744,117 4.205,118 4.431,119 7.785,120 8.669,121 9.744,122 5.609,123 9.524,124 10.406,125 1.174,126 4.652,127 0.973,128 4.673,129 0.008,130 7,131 7.559,132 1.141,133 0.804,134 1,135 5.271,136 1.489,137 1.153,138 1.432,139 0.2,140 0.319,141 3.86,142 3.903,143 1.927,144 5.4,145 4.615,146 4.727,147 47.412,148 5.387,149 2.358,150 1.532,151 1.707,152 1.397,154 9,155 6,156 3,157 3,158 5,159 4.501,160 0.528,162 4.501,163 4.725,164 4.501,165 1,166 1,167 8.11,168 0.158,169 19.7,170 18.168,171 14.224,172 1.069,173 0.417,174 0.126,175 4.895,176 5.485,177 4.418,178 2.04,179 14.171,180 1.738,181 -2.912,182 1.051,183 0.35,184 6.837,185 58.271,186 358.251,187 33.96,188 9.555,190 265.635,191 57.17,192 1.12,193 1.429,194 1.365,195 7.538,196 4.134,197 1.775,198 13.389,199 0.131,200 0.017,201 129.106,202 7.716,203 4.319,204 4.437,205 3.993,206 3.77,207 5.447,208 3.753,209 5.061,210 4.301,211 4.184,212 6.211,213 4.138,214 4.455,215 6.403,216 4.348,217 5.603,218 4.535,219 4.436,220 6.622,221 4.363,222 4.517,223 4.345,224 4.281,225 5.28,226 5.51,227 4.317,228 4.232,229 6.694,230 4.172,231 5.135,232 5.347,233 4.161,234 4.182,235 6.37,236 4.12,237 5.141,238 5.361,239 4.245,240 4.225,241 6.465,242 4.16,243 0.263,244 1.031,245 17.405,246 5.95,247 50.518,248 7.836,249 0.833,250 1.602,251 31.204,252 10.534,253 118.035,254 1.17,255 166.247,256 1.337,257 2.097,258 231.851,259 2.065,260 1.937,261 14.589,262 1.854,263 1.715,264 13.136,265 315.967,266 1.234,267 1.589,268 42.364,269 11.384,270 231.517,271 16.269,272 1.262,273 1.66,274 41.508,275 12.338,276 215.706,277 17.645,278 86,279 54,280 0.282,281 0.633,282 0.814,283 0.891,284 0.914,285 0.914,286 3.615,292 4,293 2,294 1,301 4,302 2,311 3,312 1,316 1,317 1,318 1,319 2,320 3,322 1,323 7,324 3,325 7,326 2,329 8,331 1,332 6,333 3,334 2,337 11,341 8,343 1,344 6,345 10,346 2,347 2,348 1,349 1,351 3,352 9,355 5,356 2,358 3,362 5,364 1,365 2,370 6,371 1,373 3,374 7,375 2,376 1,380 8,381 1,384 2,385 6,388 3,389 1,390 5,393 1,395 2498,396 23.19,397 23.19,398 23.19,399 23.19,400 23.19,401 21.513,402 29.671,403 13.521,404 23.646,405 18.707,406 18.707,407 18.707,408 18.707,409 18.707,410 15.977,411 6.353,412 19.461,413 4.313,414 2.097,415 0.959,416 0.471,417 0.324,418 0.324,419 4.289,425 999,426 4.796,432 2.278,433 79.373,436 0.25,437 0.5,438 0.33,439 0.7,440 1,441 0.33,442 0.5,443 0.52,444 82,445 482,446 4.722,447 4.513,448 6.824,449 4.22,450 3.281,451 2.011,452 11.359,453 3.074,454 4.278,455 3.852,456 6.558,457 3.99,458 3.062,459 1.929,460 10.179,461 2.915,462 3.6,463 1.437,464 4.083,465 3.591,466 3.815,467 2.841,468 3.206,469 1.416,470 9.389,471 2.731,472 3.683,473 3.392,474 3.414,475 2.45,476 2.839,477 1.246,478 7.317,479 3.354,480 2.626,481 5.284,482 3.113,483 2.156,484 2.578,485 0.677,486 6.458,487 2.05,488 3.342,489 2.615,490 4.879,491 2.923,492 1.92,493 2.409,494 0.626,495 5.217,496 1.908,497 2.963,498 2.35,499 4.782,500 2.79,501 1.821,502 2.045,503 0.164,504 5.04,505 1.749,506 2.876,507 2.124,508 4.119,509 2.597,510 1.59,511 1.95,512 0.083,513 3.416,514 1.598,515 2.688,516 1.782,517 3.919,518 2.431,519 1.432,520 1.665,521 0.069,522 3.279,523 1.43,524 2.532,525 1.58,526 3.766,527 2.382,528 1.414,529 1.476,531 3.151,532 1.364,533 2.487,534 1.556,535 3.741,536 2.183,537 1.26,538 1.419,540 3.014,541 1.157,542 2.414,543 1.408,544 3.486,545 2.005,546 1,547 1.414,548 2.304,549 0.994,550 1.951,551 1.311,552 3.465,553 1.596,554 0.574,555 0.699,556 1.467,557 0.575,558 1.38,559 0.853,560 3.141,561 1.312,562 0.353,563 0.358,564 0.859,565 0.336,566 16.567,567 0.46,568 1.191,569 0.033,570 38.5,571 15,572 23.5,573 38.871,574 1.08,575 42.833,576 0.63,577 38.126,578 1.059,579 7.425,580 0.206,581 0.265,582 0.189,583 0.05,585 1.549,586 1.32,587 1.047,588 0.534,589 1.239,590 1.223,591 0.477,592 0.917,593 0.99,594 0.944,595 0.969,596 0.876,597 1.006,598 1.105,599 1.075,600 1.178,601 1.058,602 1.076,603 1.243,604 0.95,605 1.012,606 1.291,607 0.953,608 1.198,609 0.959,610 0.854,611 1.264,612 0.982,613 0.975,614 0.916,615 1.306,616 1.022,617 0.785,618 0.964,619 0.811,620 0.936,621 0.986,622 9,623 0.302,624 4.667,625 3.938,626 2.611,627 1.562,628 0.927,629 0.613,630 0.469,631 0.421,632 18609,633 61196,634 1.941,635 2,636 14,637 1,640 8,642 1.775,643 1.763,644 3.675,648 120.679,649 1.775,650 3.99,651 5.128,652 5.617,653 5.764,654 5.764,655 3.116,656 4.448,657 5.143,658 3.922,659 2470.88,660 9.041,661 40096.3,665 413.947,666 1.693,667 5.06,668 0.237,669 0.008,670 0.086,671 0.066,672 0.044,673 0.028,674 0.018,675 0.014,676 0.009,677 0.009,678 0.52,679 0.17,680 0.63,681 0.875,682 197.582,683 -0.077,684 -0.137,685 0.131,686 -0.008,687 -0.115,688 0.052,689 0.014,690 -0.029,691 -0.082,692 0.19,693 -0.066,694 0.094,695 -0.015,696 0.038,697 -0.072,698 -0.12,699 -0.013,700 -0.119,701 -0.077,702 -0.08,703 -0.019,705 -0.005,706 0.006,707 -0.019,708 -0.009,709 0.025,710 0.141,711 -0.05,712 0.059,713 0.038,714 0.098,715 -0.198,716 -0.016,717 -0.094,718 -0.167,719 -0.047,720 0.03,721 0.048,722 0.005,723 0.113,724 0.014,725 4.984,726 6.107,727 41.522,728 1.022,729 1.144,730 3.664,731 4.007,732 4.575,733 4.575,734 4.564,735 8.165,736 524.67,737 3.664,738 5.22,739 6.052,740 6.936,741 8.8,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,760 1,765 68,767 12,768 1,769 38,771 70,772 22,773 6,774 4,775 1,777 3,778 3,785 10,786 12,788 6,790 1,791 1,792 5,795 4,800 32,801 13,802 14,803 1,805 6,809 1,810 7,819 2,824 1,825 1,831 1,833 1,835 2,837 3,839 1,844 36,846 1,847 2,848 9,849 2,852 3,853 2,858 10.3,859 1,860 5,863 20.417,864 11.217,865 7.861,866 3.917,868 9.578,869 3.871,870 4.376,871 0.889,872 60,873 13.944,874 6.581,875 8.317,876 24.8,877 20.839,878 2.817,879 101.417,881 294.278,882 82.191,884 205.114,886 5.807,887 76.384,888 499.392,889 105.234,891 102.801,892 172.75,893 41.167,894 5.602} {0 CHEMBL122920,1 0.293,2 278.664,3 81.049,4 195.22,5 3.068,6 141.668,7 0.032,8 3.282,10 3.282,11 203.6,12 1,13 1,14 0.733,17 0.913,18 0.152,19 0.647,20 0.877,21 1.118,23 0.331,25 2.027,26 2,27 -0.124,28 2.047,29 4,30 6,32 2,33 5.495,34 5.621,35 5.728,36 5.727,37 278.664,38 278.664,39 0.206,40 -1.64,41 -1.71,42 -1.74,43 0.406,44 0.165,45 9.17,46 6,47 6,48 1,49 2,50 1,51 1.15,52 1,53 42.683,54 10.442,55 5,56 4.073,57 161.039,58 1,59 5.722,60 248.459,61 0.178,62 1.74,63 3.96,64 -0.067,65 1.919,66 105.234,67 49.4,68 0.594,69 1.473,70 1,71 1,72 1,73 1,74 1,75 5.497,76 0.701,77 32.5,78 1.327,79 1.169,80 0.624,81 13.056,82 12.69,83 3.902,84 3.902,85 141.075,86 7.21,87 12.193,88 12.733,89 5.679,90 3.948,91 2.967,92 2.834,93 6.322,94 0.909,95 2.967,96 0.519,97 4.074,98 0.122,100 5.099,101 5.461,102 5.976,104 66.628,105 23.257,106 21.886,107 9.738,108 10.974,109 12.488,110 11.313,111 16.53,112 8,113 13.86,114 15.348,115 6.43,116 9.858,117 4.263,118 4.489,119 7.837,120 8.718,121 9.858,122 5.609,123 9.573,124 10.454,125 1.333,126 4.698,127 0.987,128 4.771,129 -0.051,130 7,131 8.8,132 1.192,133 0.864,134 1,135 5.37,136 1.467,137 1.173,138 1.408,139 0.195,140 0.312,141 3.863,142 3.904,143 1.93,144 5.468,145 4.718,146 4.812,147 53.671,148 5.47,149 2.358,150 1.605,151 1.817,152 1.473,154 10,155 5,156 3,157 3,158 5,159 4.502,160 0.487,162 4.502,163 4.725,164 4.502,165 1,166 1,167 8.116,168 0.146,169 22.299,170 21.398,171 16.584,172 1.032,173 0.385,174 0.09,175 5.02,176 5.594,177 4.497,178 2.207,179 15.7,180 1.845,181 -2.865,182 1.082,183 0.361,184 6.877,185 63.93,186 330.022,187 35.57,188 10.934,190 291.108,191 61.487,192 1.268,193 1.542,194 1.543,195 7.571,196 4.134,197 1.713,198 15.256,199 1.255,200 1.574,201 143.147,202 7.361,203 4.428,204 4.551,205 4.061,206 3.878,207 5.499,208 3.851,209 5.198,210 4.357,211 4.28,212 6.238,213 4.223,214 4.515,215 6.457,216 4.421,217 5.687,218 4.598,219 4.515,220 6.672,221 4.443,222 4.602,223 4.459,224 4.396,225 5.396,226 5.616,227 4.444,228 4.413,229 6.722,230 4.339,231 5.318,232 5.535,233 4.338,234 4.41,235 6.474,236 4.315,237 5.36,238 5.589,239 4.392,240 4.428,241 6.609,242 4.334,243 0.213,244 1.14,245 20.316,246 6.917,247 39.47,248 9.407,249 0.87,250 1.758,251 36.922,252 11.994,253 106.842,254 1.126,255 148.16,256 1.31,257 2.262,258 214.757,259 1.972,260 2.149,261 15.962,262 1.803,263 2.026,264 15.5,265 274.406,266 1.133,267 1.981,268 52.759,269 15.129,270 205.65,271 21.424,272 1.368,273 2.041,274 54.74,275 15.878,276 229.005,277 22.579,278 89,279 57,280 0.265,281 0.594,282 0.806,283 0.888,284 0.908,285 0.908,286 3.693,288 1,292 5,293 2,294 1,301 4,302 2,311 3,312 1,319 3,320 5,322 1,323 6,324 2,325 7,329 11,331 1,332 4,333 3,337 14,341 6,342 1,344 6,345 12,347 2,349 4,351 5,352 9,355 4,356 1,358 7,362 5,364 1,365 2,370 9,373 3,374 10,376 1,380 9,384 4,385 9,388 1,389 1,390 5,395 3223,396 25.474,397 25.474,398 25.474,399 25.474,400 25.474,401 23.85,402 31.736,403 15.155,404 26.04,405 20.166,406 20.166,407 20.166,408 20.166,409 20.166,410 17.452,411 7.102,412 21.071,413 4.554,414 2.427,415 1.062,416 0.529,417 0.399,418 0.399,419 4.369,425 1228,426 5.099,432 2.468,433 79.772,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 88,445 595,446 4.722,447 4.513,448 6.825,449 4.221,450 3.282,451 2.011,452 11.366,453 3.077,454 4.295,455 3.852,456 6.559,457 3.991,458 3.062,459 1.929,460 10.179,461 2.923,462 3.675,463 1.674,464 4.084,465 3.593,466 3.826,467 2.858,468 3.206,469 1.416,470 9.467,471 2.735,472 3.683,473 3.392,474 3.415,475 2.451,476 2.839,477 1.246,478 7.317,479 3.429,480 2.64,481 5.287,482 3.117,483 2.16,484 2.664,485 0.677,486 6.469,487 2.052,488 3.349,489 2.622,490 5.035,491 3.027,492 2.054,493 2.409,494 0.626,495 5.693,496 1.984,497 2.963,498 2.351,499 4.793,500 2.793,501 1.827,502 2.046,503 0.164,504 5.11,505 1.75,506 2.877,507 2.124,508 4.12,509 2.597,510 1.59,511 1.95,512 0.083,513 3.417,514 1.598,515 2.688,516 1.923,517 4.005,518 2.433,519 1.457,520 1.676,521 0.069,522 3.37,523 1.431,524 2.646,525 1.782,526 3.908,527 2.415,528 1.43,529 1.665,531 3.278,532 1.389,533 2.487,534 1.58,535 3.741,536 2.382,537 1.414,538 1.419,540 3.014,541 1.364,542 2.414,543 1.556,544 3.624,545 2.183,546 1.26,547 1.414,548 2.93,549 1.157,550 2.365,551 1.408,552 3.485,553 2.004,554 1,555 1.289,556 2.052,557 0.995,558 1.951,559 1.311,560 3.221,561 1.596,562 0.574,563 0.699,564 1.467,565 0.575,566 18.067,567 0.463,568 1.153,569 0.03,570 40.25,571 15,572 25.25,573 44.847,574 1.15,575 46.733,576 0.607,577 40.379,578 1.035,579 7.585,580 0.194,581 0.28,582 0.183,583 0.046,585 1.592,586 1.383,587 1.114,588 0.623,589 1.226,590 1.206,591 0.516,592 0.971,593 0.982,594 0.927,595 0.954,596 0.918,597 0.967,598 1.254,599 1.088,600 1.119,601 1.205,602 1.018,603 1.341,604 0.974,605 1.024,606 1.421,607 0.959,608 1.207,609 0.995,610 0.931,611 1.132,612 1.083,613 1.053,614 1.083,615 1.233,616 1.087,617 0.87,618 1.004,619 0.96,620 1.03,621 1.023,622 9,623 0.319,624 4.889,625 4.063,626 2.691,627 1.59,628 1.069,629 0.719,630 0.539,631 0.441,632 23278,633 69213,634 1.945,635 5,636 16,637 1,640 10,642 1.794,643 1.779,644 3.839,648 131.864,649 1.713,650 3.84,651 5.205,652 5.738,653 5.867,654 5.867,655 3.352,656 5.132,657 5.256,658 4.054,659 3004.03,660 9.271,661 52000.9,665 482.543,666 1.654,667 5.183,668 0.22,669 0.007,670 0.086,671 0.063,672 0.042,673 0.026,674 0.018,675 0.014,676 0.01,677 0.008,678 0.494,679 0.17,680 0.63,681 1.25,682 220.02,683 -0.039,684 -0.17,685 0.143,686 -0.055,687 -0.099,688 0.021,689 0.002,690 -0.011,691 -0.073,692 0.163,693 -0.052,694 0.091,695 0.026,696 0.05,697 -0.065,698 -0.143,699 -0.002,700 -0.066,701 -0.092,702 -0.035,703 -0.018,704 0.022,705 -0.017,706 0.012,707 0.005,708 -0.014,709 0.016,710 0.135,711 -0.08,712 0.047,713 -0.018,714 0.032,715 -0.13,716 -0.067,717 -0.084,718 -0.116,719 -0.074,720 -0.001,721 0.005,722 -0.024,723 0.088,724 -0.018,725 4.949,726 6.245,727 49.972,728 1.014,729 1.143,730 3.738,731 4.06,732 4.644,733 4.654,734 4.673,735 8.801,736 566.76,737 3.738,738 5.283,739 6.111,740 6.989,741 7.8,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,761 1,765 77,767 12,768 1,769 41,771 79,772 25,773 6,774 4,775 1,777 3,778 3,781 1,785 10,786 15,788 6,790 1,791 1,792 5,795 4,800 38,801 13,802 14,803 1,805 6,809 1,810 7,819 2,824 1,825 1,831 1,833 1,835 1,837 3,839 1,841 1,844 39,846 1,847 1,848 11,849 2,850 1,852 3,853 2,858 9.1,860 5,862 1,863 21.917,864 13.183,865 8.694,866 4.742,868 11.422,869 3.932,870 4.413,871 1,872 64,873 15.078,874 6.946,875 8.165,876 27.266,877 22.617,878 2.665,879 103.917,881 376.675,882 104.425,884 173.431,886 5.807,887 98.617,888 550.106,889 105.234,890 8.825,891 102.801,892 136.348,893 52.167,894 5.602} {0 CHEMBL123342,1 0.289,2 278.664,3 91.187,4 195.22,5 2.94,6 141.668,7 -0.011,8 3.282,10 3.282,11 203.6,12 1,13 1,14 0.717,17 0.925,18 0.133,19 0.645,20 0.888,21 1.163,23 0.333,25 2.11,26 2,27 -0.119,28 2.054,29 4,30 10,32 2,33 5.554,34 5.697,35 5.834,36 5.9,37 278.664,38 278.664,39 0.208,40 -2.44,41 -2.47,42 -2.41,43 1.205,44 1.453,45 9.697,46 6,47 6,48 1,49 2,50 1,51 1.107,52 1,53 42.683,54 10.489,55 5,56 4.079,57 177.089,58 1,59 5.722,60 236.688,61 0.178,62 1.721,63 3.964,64 -0.094,65 2.018,66 105.234,67 50.6,68 0.59,69 1.485,70 1,71 1,72 1,73 1,74 1,75 5.519,76 0.679,77 33.3,78 1.427,79 1.173,80 0.624,81 15.074,82 14.711,83 3.902,84 3.902,85 142.388,86 7.254,87 12.284,88 12.826,89 5.81,90 3.95,91 2.968,92 2.834,93 6.323,94 0.97,95 2.968,96 0.409,97 4.078,98 0.123,100 5.164,101 5.523,102 6.175,104 74.731,105 28.544,106 25.121,107 9.757,108 10.982,109 12.495,110 11.407,111 19.946,112 12,113 13.863,114 15.35,115 6.43,116 9.859,117 4.382,118 4.605,119 7.948,120 8.824,121 9.859,122 5.609,123 9.676,124 10.552,125 1.468,126 4.777,127 1.006,128 4.963,129 -0.015,130 12,131 9.547,132 1.334,133 0.848,134 1,135 5.538,136 1.478,137 1.123,138 1.425,139 0.155,140 0.251,141 3.89,142 3.933,143 2.033,144 5.584,145 4.875,146 5.024,147 63.229,148 5.634,149 2.489,150 1.678,151 1.891,152 1.513,154 15,155 5,156 3,157 3,158 9,159 4.502,160 0.581,162 4.502,163 4.725,164 4.502,165 1,166 1,167 8.134,168 0.13,169 27.846,170 23.325,171 20.108,172 0.994,173 0.349,174 0.074,175 5.161,176 5.772,177 4.666,178 2.622,179 19.43,180 1.896,181 -2.54,182 1.096,183 0.365,184 6.927,185 75.125,186 326.872,187 35.57,188 12.961,190 474.323,191 65.722,192 1.339,193 1.586,194 1.589,195 7.602,196 4.134,197 1.658,198 16.814,199 2.571,200 6.61,201 159.62,202 7.136,203 4.548,204 4.672,205 4.151,206 4.018,207 5.567,208 3.982,209 5.341,210 4.459,211 4.448,212 6.308,213 4.376,214 4.603,215 6.545,216 4.566,217 5.871,218 4.661,219 4.649,220 6.751,221 4.553,222 4.665,223 4.554,224 4.482,225 5.473,226 5.691,227 4.537,228 4.508,229 6.785,230 4.439,231 5.407,232 5.614,233 4.464,234 4.538,235 6.569,236 4.452,237 5.475,238 5.692,239 4.543,240 4.611,241 6.687,242 4.511,243 0.182,244 1.293,245 23.266,246 8.164,247 35.091,248 11.165,249 0.837,250 2.06,251 42.461,252 14.5,253 106.799,254 1.057,255 141.305,256 1.29,257 2.625,258 210.496,259 2.003,260 2.393,261 18.084,262 1.783,263 2.234,264 16.979,265 266.986,266 1.097,267 2.241,268 57.149,269 16.984,270 202.679,271 23.728,272 1.296,273 2.426,274 59.861,275 18.843,276 225.263,277 26.326,278 66,279 64,280 0.25,281 0.551,282 0.746,283 0.854,284 0.892,285 0.892,286 3.787,289 1,292 5,293 2,294 1,301 4,302 2,311 3,312 1,319 3,320 5,322 1,323 6,324 2,325 13,329 12,331 1,332 4,333 6,337 16,341 6,342 1,344 6,345 14,347 2,349 5,351 5,352 11,355 4,356 1,358 11,362 6,364 1,365 2,370 16,373 3,374 10,376 1,380 16,384 4,385 11,388 1,389 1,390 6,395 4283,396 28.327,397 28.327,398 28.327,399 28.327,400 28.327,401 26.703,402 31.736,403 16.787,404 28.875,405 22.684,406 22.684,407 22.684,408 22.684,409 22.684,410 19.969,411 7.955,412 23.556,413 4.785,414 2.793,415 1.499,416 0.782,417 0.529,418 0.529,419 4.475,425 1529,426 5.05,432 2.702,433 82.923,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 96,445 723,446 4.722,447 4.513,448 6.825,449 4.221,450 3.282,451 2.011,452 11.366,453 3.077,454 4.296,455 3.852,456 6.559,457 3.991,458 3.062,459 1.929,460 10.179,461 2.924,462 3.677,463 1.674,464 4.084,465 3.593,466 3.828,467 2.86,468 3.206,469 1.416,470 9.468,471 2.735,472 3.683,473 3.392,474 3.506,475 2.516,476 2.839,477 1.246,478 7.318,479 3.552,480 2.66,481 5.353,482 3.414,483 2.45,484 2.692,485 0.677,486 6.99,487 2.358,488 3.371,489 2.623,490 5.285,491 3.115,492 2.158,493 2.469,494 0.626,495 6.466,496 2.051,497 3.348,498 2.538,499 5.015,500 2.995,501 2.009,502 2.409,503 0.164,504 5.637,505 1.963,506 2.963,507 2.35,508 4.792,509 2.792,510 1.826,511 2.046,512 0.083,513 5.108,514 1.75,515 2.877,516 2.124,517 4.12,518 2.597,519 1.59,520 1.95,521 0.069,522 3.417,523 1.598,524 2.688,525 1.782,526 3.986,527 2.491,528 1.501,529 1.665,531 3.355,532 1.484,533 2.61,534 1.712,535 3.906,536 2.431,537 1.432,538 1.623,540 3.278,541 1.43,542 2.487,543 1.58,544 3.741,545 2.382,546 1.414,547 1.437,548 3.103,549 1.364,550 2.465,551 1.556,552 3.646,553 2.183,554 1.26,555 1.419,556 3.014,557 1.157,558 2.414,559 1.408,560 3.556,561 2.09,562 1.114,563 1.414,564 2.679,565 1.077,566 20.067,567 0.467,568 1.221,569 0.028,570 42.75,571 15,572 27.75,573 53.1,574 1.235,575 51.333,576 0.59,577 42.319,578 0.984,579 7.575,580 0.176,581 0.301,582 0.14,583 0.042,585 1.536,586 1.353,587 1.116,588 0.6,589 1.239,590 1.232,591 0.492,592 0.895,593 1.02,594 0.925,595 1.008,596 0.848,597 1.02,598 1.214,599 1.04,600 1.084,601 1.128,602 0.995,603 1.408,604 0.911,605 0.948,606 1.411,607 0.882,608 1.209,609 0.962,610 0.893,611 1.278,612 1.063,613 1.085,614 1.059,615 1.424,616 1.064,617 0.91,618 1.031,619 0.983,620 1.049,621 1.065,622 9.5,623 0.364,624 5.111,625 4,626 2.762,627 1.736,628 1.192,629 0.71,630 0.596,631 0.529,632 32915,633 85706,634 2.001,635 12,636 16,637 1,640 9,642 1.817,643 1.849,644 3.98,648 144.278,649 1.658,650 3.65,651 4.944,652 5.661,653 5.914,654 5.914,655 3.474,656 5.194,657 5.396,658 4.204,659 3796.31,660 9.548,661 71561.2,665 560.536,666 1.586,667 5.338,668 0.207,669 0.007,670 0.08,671 0.057,672 0.041,673 0.026,674 0.018,675 0.012,676 0.009,677 0.009,678 0.464,679 0.17,680 0.63,681 0.704,682 250.811,683 -0.024,684 -0.125,685 0.142,686 -0.031,687 -0.08,688 0.034,689 -0.01,690 -0.032,691 -0.09,692 0.167,693 -0.014,694 0.04,695 0.021,696 -0.001,697 -0.037,698 -0.096,699 0.036,700 -0.061,701 -0.056,702 -0.017,703 0.005,704 0.056,705 0.043,706 0.06,707 0.033,708 0.052,709 0.011,710 0.16,711 -0.06,712 0.075,713 -0.017,714 0.062,715 -0.162,716 -0.021,717 -0.097,718 -0.144,719 -0.052,720 0.017,721 -0.021,722 -0.014,723 0.071,724 -0.046,725 4.964,726 6.362,727 61.866,728 1.009,729 1.141,730 3.85,731 4.174,732 4.771,733 4.762,734 4.804,735 9.69,736 620.86,737 3.85,738 5.398,739 6.229,740 7.102,741 6.9,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,761 1,765 87,767 12,768 1,769 46,771 90,772 29,773 6,774 4,775 1,777 4,778 4,783 1,785 10,786 19,787 1,788 6,790 1,791 1,792 5,795 4,800 44,801 13,802 14,803 1,805 6,809 1,810 7,819 3,824 1,825 1,831 1,833 1,835 1,837 4,839 1,844 43,846 1,847 1,848 15,849 2,850 1,852 4,853 2,858 8,860 5,862 1,863 23.25,864 14.517,865 9.444,866 5.492,868 12.12,869 4.025,870 4.494,871 1,872 70,873 16.642,874 7.712,875 8.041,876 30.691,877 26.161,878 2.541,879 109.25,881 447.302,882 105.738,884 173.431,886 5.807,887 99.93,888 620.733,889 105.234,891 102.801,892 136.348,893 52.167,894 5.754} {0 CHEMBL125988,1 0.311,2 278.664,3 73.922,4 195.22,5 3.14,6 141.668,7 -0.003,8 3.282,10 3.282,11 203.6,12 1,13 1,14 0.741,17 0.915,18 0.137,19 0.655,20 0.858,21 1.075,23 0.339,25 2.026,26 2,27 -0.151,28 2.046,29 4,30 5,32 2,33 5.457,34 5.568,35 5.641,36 5.609,37 278.664,38 278.664,39 0.186,40 -1.22,41 -1.31,42 -1.38,43 -0.013,45 9.003,46 6,47 6,48 1,49 2,50 1,51 1.179,52 1,53 42.683,54 10.415,55 5,56 4.071,57 152.138,58 1,59 5.722,60 224.916,61 0.18,62 1.762,63 3.959,64 -0.038,65 1.917,66 105.234,67 47.9,68 0.601,69 1.484,70 1,71 1,72 1,73 1,74 1,75 5.485,76 0.703,77 32.4,78 1.284,79 1.166,80 0.627,81 11.96,82 11.608,83 3.901,84 3.901,85 125.123,86 7.201,87 12.17,88 12.71,89 5.642,90 3.947,91 2.965,92 2.834,93 6.321,94 0.996,95 2.965,96 0.533,97 4.073,98 0.121,100 5.074,101 5.435,102 5.905,104 64.213,105 21.907,106 20.793,107 9.735,108 10.974,109 12.487,110 11.289,111 15.754,112 7,113 13.859,114 15.347,115 6.428,116 9.845,117 4.234,118 4.454,119 7.808,120 8.691,121 9.845,122 5.609,123 9.548,124 10.43,125 1.227,126 4.68,127 0.983,128 4.7,129 -0.033,130 7,131 7.802,132 1.109,133 0.857,134 1,135 5.286,136 1.475,137 1.156,138 1.416,139 0.199,140 0.317,141 3.862,142 3.904,143 1.928,144 5.427,145 4.644,146 4.762,147 48.187,148 5.417,149 2.358,150 1.533,151 1.71,152 1.473,154 9,155 5,156 3,157 2,158 5,159 4.502,160 0.514,162 4.502,163 4.725,164 4.502,165 1,166 1,167 8.116,168 0.154,169 20.219,170 19.869,171 14.807,172 1.061,173 0.405,174 0.054,175 4.942,176 5.498,177 4.443,178 2.086,179 14.486,180 1.739,181 -2.863,182 1.054,183 0.351,184 6.837,185 60.183,186 331.874,187 34.408,188 9.867,190 273.873,191 58.929,192 1.268,193 1.541,194 1.543,195 7.554,196 4.134,197 1.753,198 13.973,199 0.382,200 0.146,201 133.875,202 7.587,203 4.357,204 4.476,205 4.02,206 3.802,207 5.459,208 3.784,209 5.114,210 4.318,211 4.208,212 6.198,213 4.162,214 4.482,215 6.41,216 4.374,217 5.631,218 4.561,219 4.47,220 6.639,221 4.398,222 4.553,223 4.4,224 4.334,225 5.337,226 5.564,227 4.374,228 4.321,229 6.672,230 4.246,231 5.229,232 5.452,233 4.231,234 4.269,235 6.424,236 4.188,237 5.217,238 5.439,239 4.273,240 4.268,241 6.532,242 4.203,243 0.235,244 1.063,245 18.346,246 6.251,247 41.771,248 8.353,249 0.903,250 1.639,251 33.674,252 10.887,253 107.452,254 1.106,255 147.984,256 1.345,257 2.163,258 225.05,259 2.013,260 2.035,261 15.232,262 1.817,263 1.863,264 14.374,265 272.855,266 1.225,267 1.738,268 49.654,269 13.172,270 215.859,271 18.741,272 1.41,273 1.744,274 45.585,275 12.817,276 232.408,277 18.449,278 87,279 55,280 0.276,281 0.616,282 0.812,283 0.886,284 0.908,285 0.908,286 3.642,291 1,292 4,293 2,294 1,301 4,302 2,311 3,312 1,319 3,320 4,322 1,323 6,324 2,325 7,329 10,331 1,332 4,333 3,337 13,341 6,344 6,345 11,347 2,349 1,351 5,352 9,355 4,356 1,358 3,362 5,364 1,365 2,370 6,373 3,374 8,376 1,380 8,384 4,385 7,388 1,389 1,390 4,395 2696,396 24.06,397 24.06,398 24.06,399 24.06,400 24.06,401 22.436,402 30.658,403 14.025,404 24.667,405 19.128,406 19.128,407 19.128,408 19.128,409 19.128,410 16.391,411 6.512,412 19.986,413 4.397,414 2.231,415 0.986,416 0.518,417 0.377,418 0.377,419 4.317,425 1070,426 4.899,432 2.354,433 77.24,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.33,442 0.5,443 0.49,444 84,445 517,446 4.722,447 4.513,448 6.825,449 4.221,450 3.282,451 2.011,452 11.365,453 3.076,454 4.293,455 3.852,456 6.559,457 3.991,458 3.062,459 1.929,460 10.179,461 2.922,462 3.667,463 1.674,464 4.084,465 3.593,466 3.825,467 2.855,468 3.206,469 1.416,470 9.461,471 2.734,472 3.683,473 3.392,474 3.415,475 2.451,476 2.839,477 1.246,478 7.317,479 3.411,480 2.635,481 5.287,482 3.115,483 2.158,484 2.648,485 0.677,486 6.466,487 2.051,488 3.349,489 2.622,490 5.013,491 2.995,492 2.01,493 2.409,494 0.626,495 5.562,496 1.962,497 2.963,498 2.351,499 4.792,500 2.792,501 1.825,502 2.046,503 0.164,504 5.104,505 1.75,506 2.877,507 2.124,508 4.119,509 2.597,510 1.59,511 1.95,512 0.083,513 3.416,514 1.598,515 2.688,516 1.782,517 3.946,518 2.431,519 1.432,520 1.665,521 0.069,522 3.279,523 1.43,524 2.578,525 1.58,526 3.891,527 2.382,528 1.414,529 1.571,531 3.22,532 1.364,533 2.487,534 1.556,535 3.741,536 2.183,537 1.26,538 1.419,540 3.014,541 1.157,542 2.414,543 1.461,544 3.585,545 2.097,546 1.127,547 1.414,548 2.6,549 1.083,550 1.951,551 1.408,552 3.485,553 1.596,554 0.575,555 0.699,556 1.468,557 0.575,558 1.488,559 1.31,560 3.142,561 1.314,562 0.357,563 0.364,564 0.863,565 0.339,566 17.067,567 0.461,568 1.153,569 0.031,570 39.25,571 15,572 24.25,573 40.53,574 1.095,575 44.133,576 0.622,577 39.304,578 1.062,579 7.652,580 0.207,581 0.267,582 0.193,583 0.049,585 1.598,586 1.376,587 1.088,588 0.643,589 1.179,590 1.156,591 0.525,592 0.925,593 1.011,594 0.941,595 0.986,596 0.92,597 1.007,598 1.181,599 1.096,600 1.158,601 1.181,602 1.064,603 1.249,604 0.965,605 1.025,606 1.305,607 0.965,608 1.185,609 0.997,610 0.923,611 1.166,612 1.029,613 1.053,614 1.037,615 1.249,616 1.018,617 0.961,618 0.91,619 0.876,620 0.881,621 0.962,622 9,623 0.302,624 4.889,625 3.938,626 2.611,627 1.59,628 1.048,629 0.613,630 0.469,631 0.441,632 20008,633 63595,634 1.942,635 2,636 17,637 1,640 8,642 1.781,643 1.769,644 3.731,648 124.455,649 1.753,650 3.919,651 5.164,652 5.632,653 5.773,654 5.773,655 3.162,656 4.649,657 5.182,658 3.959,659 2636.58,660 9.12,661 43677.5,665 436.632,666 1.68,667 5.102,668 0.231,669 0.007,670 0.089,671 0.064,672 0.043,673 0.027,674 0.02,675 0.013,676 0.009,677 0.009,678 0.512,679 0.17,680 0.75,681 1.005,682 204.89,683 -0.051,684 -0.183,685 0.144,686 -0.059,687 -0.102,688 0.024,689 0.048,690 -0.017,691 -0.03,692 0.158,693 -0.058,694 0.088,695 -0.006,696 0.03,697 -0.071,698 -0.142,699 -0.027,700 -0.1,701 -0.1,702 -0.073,703 -0.013,704 0.009,705 -0.013,706 0.005,707 0.007,708 -0.017,709 0.033,710 0.113,711 -0.059,712 0.033,713 -0.003,714 0.039,715 -0.141,716 -0.059,717 -0.068,718 -0.111,719 -0.021,720 0.068,721 0.002,722 0.037,723 0.065,724 0.014,725 4.937,726 6.173,727 43.746,728 1.019,729 1.143,730 3.689,731 4.025,732 4.605,733 4.605,734 4.615,735 8.343,736 538.7,737 3.689,738 5.242,739 6.075,740 6.957,741 8.5,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,761 1,765 71,767 12,768 1,769 39,771 73,772 23,773 6,774 4,775 1,777 3,778 3,785 10,786 13,788 6,790 1,791 1,792 5,795 4,800 34,801 13,802 14,803 1,805 6,809 1,810 7,819 2,824 1,825 1,831 1,833 1,835 1,837 3,839 1,841 1,844 37,846 1,847 1,848 9,849 2,850 1,852 3,853 2,858 9.9,860 5,862 1,863 20.917,864 12.183,865 8.194,866 4.075,868 10.181,869 3.892,870 4.388,871 1,872 62,873 14.29,874 6.631,875 8.227,876 25.633,877 21.314,878 2.727,879 100.917,881 329.591,882 99.356,884 173.431,886 5.807,887 93.548,888 503.022,889 105.234,890 10.883,891 102.801,892 136.348,893 52.167,894 5.602} {0 CHEMBL171647,1 0.253,2 198.509,3 106.3,4 139.62,5 2.188,6 86.929,7 -0.08,8 3.222,10 3.222,11 139.62,14 0.743,17 0.907,18 0.215,19 0.599,20 0.919,21 1.175,23 0.3,25 2.057,27 -0.032,28 2.035,29 3,30 5,32 2,33 5.126,34 5.276,35 5.512,36 5.66,37 198.509,38 198.509,39 0.189,40 -2.93,41 -2.94,42 -2.84,43 1.702,44 2.896,45 8.474,46 5,47 5,51 0.994,55 3,56 4.008,59 5.084,60 205.748,61 0.157,62 1.726,63 3.879,64 -0.115,65 1.983,66 86.929,67 51.3,68 0.592,69 1.449,70 1,71 1,72 1,73 1,74 1,75 5.52,76 0.601,77 37.2,78 1.455,79 1.207,80 0.628,81 12.933,82 12.598,83 3.447,84 3.447,85 123.951,86 6.877,87 11.718,88 12.291,89 5.541,90 3.526,91 2.544,92 2.499,93 5.321,94 1.091,95 2.544,96 0.688,97 3.97,98 0.133,100 4.985,101 5.404,102 5.611,104 49.633,105 22.279,106 20.258,107 9.024,108 9.59,109 11.3,110 10.885,111 14.646,112 8,113 12.052,114 13.643,115 5.361,116 7.022,117 4.043,118 4.205,119 7.586,120 8.414,121 7.022,122 5.271,123 9.231,124 10.062,125 1.642,126 4.63,127 0.99,128 4.407,129 0.043,131 12.371,132 1.598,133 0.999,135 5.272,136 1.417,137 0.956,138 1.395,139 0.252,140 0.399,141 3.848,142 3.895,143 1.994,144 5.318,145 4.407,146 4.369,147 45.675,148 5.368,149 2.345,150 1.58,151 1.802,152 1.471,153 1,154 18,155 10,156 8,157 5,158 21,159 3.475,160 0.316,161 1,162 3.475,163 3.894,164 3.475,167 7.102,168 0.308,169 22.433,170 21.154,171 17.098,172 1.072,173 0.474,174 0.083,175 4.951,176 5.514,177 4.4,178 2.05,179 15.139,180 1.794,181 -2.421,182 1.007,183 0.336,184 6.652,185 51.752,186 211.521,187 18.78,188 10.168,190 337.685,191 51.87,192 1.231,193 1.49,194 1.48,196 3.906,197 1.499,198 14.368,199 3.705,200 13.725,201 145.675,202 6.727,203 4.401,204 4.536,205 3.841,206 3.884,207 5.493,208 3.846,209 5.141,210 4.135,211 4.254,212 6.009,213 4.171,214 4.206,215 6.268,216 4.287,217 5.627,218 4.249,219 4.368,220 6.408,221 4.283,222 4.399,223 4.359,224 4.316,225 5.368,226 5.589,227 4.39,228 4.427,229 6.571,230 4.377,231 5.434,232 5.655,233 4.398,234 4.494,235 6.624,236 4.433,237 5.46,238 5.683,239 4.415,240 4.568,241 6.684,242 4.472,243 0.05,244 1.08,245 17.707,246 7.214,247 17.201,248 10.079,249 0.472,250 1.659,251 32.182,252 11.835,253 62.911,254 0.589,255 95.316,256 0.676,257 2.069,258 124.027,259 1.147,260 2.033,261 13.346,262 0.881,263 2.164,264 14.275,265 152.878,266 0.916,267 2.251,268 55.486,269 15.843,270 178.152,271 22.98,272 1.078,273 2.37,274 56.054,275 17.996,276 206.737,277 26.002,278 71,279 49,280 0.231,281 0.526,282 0.73,283 0.822,284 0.857,285 0.869,286 3.668,288 2,289 1,292 2,293 3,301 10,302 2,311 2,312 1,319 1,320 1,323 4,324 4,325 18,327 1,329 5,331 2,332 6,333 8,335 1,337 10,341 9,342 1,344 4,345 12,347 3,349 2,352 13,355 2,356 2,357 1,358 5,362 12,364 1,365 1,367 7,370 12,373 3,374 11,376 1,380 16,385 10,388 1,389 1,390 6,392 1,394 1,395 3412,396 25.413,397 25.413,398 25.413,399 25.413,400 25.413,401 23.419,402 21.742,403 15.875,404 25.637,405 19.198,406 19.198,407 19.198,408 19.198,409 19.198,410 16.136,411 7.521,412 19.507,413 4.787,414 2.877,415 1.561,416 0.962,417 0.737,418 0.66,419 4.336,424 1,425 1104,426 5.831,432 1.986,433 53.055,436 0.75,437 0.5,438 0.67,439 0.9,440 1,441 0.67,442 0.5,443 0.71,444 83,445 546,446 4.107,447 3.833,448 6.19,449 3.927,450 2.943,451 2.206,452 9.202,453 2.888,454 3.956,455 3.704,456 5.976,457 3.747,458 2.76,459 1.985,460 8.513,461 2.72,462 3.571,463 1.924,464 3.78,465 3.149,466 3.426,467 2.436,468 3.021,469 1.38,470 6.873,471 2.411,472 3.553,473 2.764,474 3.364,475 2.374,476 2.718,477 0.815,478 6.685,479 3.44,480 2.729,481 4.961,482 3.14,483 2.163,484 2.486,485 0.358,486 5.805,487 2.079,488 3.121,489 2.352,490 4.626,491 3.029,492 2.021,493 2.13,494 0.193,495 4.961,496 2.027,497 2.931,498 2.1,499 4.168,500 2.603,501 1.618,502 2.088,503 0.031,504 3.731,505 1.593,506 2.912,507 2.014,508 3.725,509 2.521,510 1.523,511 2.076,513 3.132,514 1.515,515 2.646,516 1.792,517 3.628,518 2.478,519 1.483,520 1.635,522 3.115,523 1.473,524 2.507,525 1.744,526 3.573,527 2.234,528 1.25,529 1.5,531 2.923,532 1.219,533 2.5,534 1.661,535 3.493,536 2,537 1,538 1.5,540 2.266,541 1,542 2.5,543 1.491,544 3.247,545 2,546 1,547 1.453,548 2.136,549 1,550 2.238,551 1.258,552 3.247,553 1.91,554 0.904,555 1.064,556 2.136,557 0.896,558 2.108,559 1,560 3.038,561 1.791,562 0.773,563 0.872,564 1.258,565 0.778,566 17.767,567 0.468,568 0.77,569 0.02,570 40.75,571 18,572 22.75,573 41.32,574 1.087,575 44.033,576 0.565,577 38.268,578 1.007,579 8.148,580 0.214,581 0.268,582 0.154,585 1.352,586 1.216,587 1.102,588 0.603,589 1.259,590 1.214,591 0.565,592 0.817,593 1.09,594 0.992,595 1.11,596 0.845,597 1.083,598 1.324,599 0.954,600 0.895,601 1.276,602 0.86,603 1.268,604 1.059,605 0.918,606 1.189,607 0.881,608 1.121,609 0.941,610 0.941,611 1.722,612 0.96,613 1.157,614 0.913,615 1.776,616 0.934,617 1.103,618 1.045,619 1.07,620 1.063,621 1.065,622 7.5,623 0.31,624 2.889,625 1.875,626 2.142,627 1.097,628 0.96,629 0.833,630 0.506,631 0.426,632 20643,633 53829,634 1.938,635 9,636 17,638 1,640 8,642 1.795,643 1.81,644 3.757,648 116.893,649 1.499,650 3.408,651 4.725,652 5.324,653 5.548,654 5.625,655 3.218,656 4.86,657 5.214,658 3.93,659 2762.48,660 9.236,661 47869.7,665 490.261,666 1.398,667 5.173,668 0.192,669 0.006,670 0.059,671 0.038,672 0.041,673 0.018,674 0.016,675 0.014,676 0.008,677 0.007,678 0.399,679 0.17,680 0.75,681 2.205,682 212.243,683 -0.058,684 -0.025,685 0.008,686 -0.003,687 -0.038,688 0.016,689 -0.087,690 -0.041,691 -0.103,692 0.064,693 0.06,694 -0.044,695 -0.021,696 -0.099,697 -0.029,698 -0.119,699 0.073,700 0.036,701 -0.102,702 0.084,703 0.174,704 -0.035,705 0.107,706 0.017,707 0.219,708 0.049,709 -0.15,710 0.046,711 -0.058,712 -0.002,713 -0.131,714 -0.011,715 -0.237,716 0.047,717 -0.095,718 -0.178,719 0.006,720 -0.028,721 -0.059,722 -0.054,723 0.113,724 -0.077,725 2.407,726 6.375,727 49.357,728 0.999,729 1.135,730 3.689,731 3.912,732 4.369,733 4.277,734 4.344,735 8.363,736 524.73,737 3.689,738 5.176,739 5.958,740 6.781,741 5.1,742 1,747 3,751 10,756 2,757 12,765 78,767 16,768 2,769 39,771 79,772 29,773 12,774 10,777 2,778 2,781 3,785 16,786 13,787 1,788 4,792 4,793 1,795 3,800 40,801 9,802 9,805 4,809 1,810 5,819 2,824 2,831 1,834 1,837 2,841 2,844 38,848 7,849 3,850 1,852 4,858 6.4,860 4,862 1,863 21,864 13.667,865 8.889,866 4.743,868 14.317,869 3.912,870 4.304,871 0.9,872 50,873 14.249,874 5.917,875 7.952,876 26.689,877 20.98,878 2.452,879 93.167,881 411.989,882 165.751,884 111.58,887 165.751,888 523.568,889 86.929,890 17.65,891 94.762,892 133.184,893 17.371,894 5.051} {0 CHEMBL172769,1 0.253,2 198.509,3 106.3,4 139.62,5 2.188,6 86.929,7 -0.08,8 3.217,10 3.217,11 139.62,14 0.743,17 0.907,18 0.215,19 0.599,20 0.919,21 1.175,23 0.3,25 2.059,27 -0.032,28 2.037,29 3,30 5,32 2,33 5.126,34 5.281,35 5.53,36 5.683,37 198.509,38 198.509,39 0.189,40 -2.93,41 -2.94,42 -2.84,43 1.702,44 2.896,45 8.474,46 5,47 5,51 0.994,55 3,56 4.009,59 5.086,60 205.748,61 0.157,62 1.726,63 3.879,64 -0.115,65 1.953,66 86.929,67 51.3,68 0.592,69 1.449,70 1,71 1,72 1,73 1,74 1,75 5.53,76 0.601,77 37.2,78 1.455,79 1.207,80 0.628,81 12.933,82 12.598,83 3.448,84 3.448,85 123.951,86 6.877,87 11.718,88 12.291,89 5.541,90 3.521,91 2.537,92 2.497,93 5.359,94 1.09,95 2.537,96 0.686,97 3.971,98 0.133,100 4.985,101 5.404,102 5.631,104 49.633,105 22.279,106 20.258,107 9.024,108 9.59,109 11.3,110 10.885,111 14.646,112 8,113 12.052,114 13.643,115 5.375,116 7.058,117 4.043,118 4.205,119 7.586,120 8.414,121 7.058,122 5.205,123 9.231,124 10.062,125 1.649,126 4.63,127 0.99,128 4.431,129 0.091,131 12.371,132 1.633,133 0.989,135 5.272,136 1.417,137 0.956,138 1.395,139 0.252,140 0.398,141 3.82,142 3.866,143 1.97,144 5.318,145 4.431,146 4.394,147 45.675,148 5.368,149 2.271,150 1.585,151 1.805,152 1.464,153 1,154 18,155 10,156 8,157 7,158 22,159 3.475,160 0.316,161 1,162 3.475,163 3.894,164 3.475,167 7.102,168 0.308,169 22.433,170 21.06,171 17.098,172 1.072,173 0.474,174 0.105,175 4.951,176 5.514,177 4.4,178 2.05,179 15.139,180 1.805,181 -2.445,182 1.007,183 0.336,184 6.651,185 51.752,186 211.994,187 18.78,188 10.168,190 339.311,191 52.029,192 1.212,193 1.471,194 1.462,196 3.894,197 1.499,198 14.368,199 3.705,200 13.725,201 145.675,202 6.727,203 4.401,204 4.536,205 3.841,206 3.884,207 5.493,208 3.846,209 5.141,210 4.135,211 4.254,212 6.009,213 4.171,214 4.206,215 6.268,216 4.287,217 5.627,218 4.249,219 4.368,220 6.408,221 4.283,222 4.399,223 4.359,224 4.316,225 5.369,226 5.59,227 4.39,228 4.424,229 6.576,230 4.376,231 5.428,232 5.646,233 4.39,234 4.493,235 6.619,236 4.433,237 5.433,238 5.647,239 4.436,240 4.578,241 6.675,242 4.486,243 0.05,244 1.08,245 17.707,246 7.214,247 17.201,248 10.079,249 0.472,250 1.659,251 32.182,252 11.835,253 62.911,254 0.589,255 95.316,256 0.676,257 2.069,258 124.027,259 1.147,260 2.033,261 13.346,262 0.9,263 2.159,264 14.226,265 153.297,266 0.979,267 2.233,268 55.311,269 15.732,270 179.819,271 22.676,272 0.993,273 2.373,274 54.109,275 17.892,276 197.45,277 25.765,278 68,279 49,280 0.231,281 0.526,282 0.73,283 0.822,284 0.857,285 0.869,286 3.668,288 2,289 1,292 2,293 3,301 10,302 2,311 2,312 1,319 1,320 1,323 4,324 4,325 18,327 1,329 5,331 2,332 6,333 8,335 1,337 10,341 9,342 1,344 4,345 12,347 3,349 2,352 13,355 2,356 2,357 1,358 5,362 10,364 1,365 1,367 7,370 12,373 3,374 10,376 1,380 18,385 10,388 1,389 1,390 5,392 1,394 1,395 3380,396 25.413,397 25.413,398 25.413,399 25.413,400 25.413,401 23.419,402 21.742,403 15.875,404 25.637,405 19.198,406 19.198,407 19.198,408 19.198,409 19.198,410 16.136,411 7.521,412 19.507,413 4.787,414 2.877,415 1.561,416 0.962,417 0.737,418 0.66,419 4.336,424 1,425 1104,426 5.831,432 1.986,433 53.091,436 0.75,437 0.5,438 0.67,439 0.9,440 1,441 0.67,442 0.5,443 0.71,444 83,445 546,446 4.109,447 3.833,448 6.191,449 3.928,450 2.944,451 2.206,452 9.207,453 2.89,454 3.951,455 3.705,456 5.973,457 3.739,458 2.753,459 1.985,460 8.494,461 2.71,462 3.569,463 1.924,464 3.804,465 3.15,466 3.485,467 2.495,468 3.028,469 1.38,470 7.014,471 2.469,472 3.554,473 2.761,474 3.284,475 2.293,476 2.722,477 0.815,478 6.463,479 3.414,480 2.731,481 4.961,482 3.163,483 2.19,484 2.469,485 0.358,486 5.821,487 2.105,488 3.148,489 2.348,490 4.663,491 3.044,492 2.035,493 2.157,494 0.193,495 5.059,496 2.034,497 2.92,498 2.122,499 4.12,500 2.611,501 1.624,502 2.079,503 0.031,504 3.612,505 1.6,506 2.914,507 1.99,508 3.766,509 2.492,510 1.497,511 2.074,513 3.173,514 1.49,515 2.647,516 1.803,517 3.612,518 2.482,519 1.481,520 1.636,522 3.058,523 1.477,524 2.5,525 1.739,526 3.594,527 2.244,528 1.264,529 1.5,531 2.999,532 1.227,533 2.5,534 1.661,535 3.481,536 2,537 1,538 1.5,540 2.289,541 1,542 2.497,543 1.491,544 3.247,545 2,546 1,547 1.437,548 2.136,549 1,550 2.24,551 1.258,552 3.247,553 1.912,554 0.907,555 1.08,556 2.136,557 0.899,558 2.115,559 1,560 3.011,561 1.791,562 0.774,563 0.873,564 1.247,565 0.778,566 17.767,567 0.468,568 0.77,569 0.02,570 40.75,571 18,572 22.75,573 41.297,574 1.087,575 44.033,576 0.565,577 38.311,578 1.008,579 8.148,580 0.214,581 0.268,582 0.154,585 1.352,586 1.216,587 1.102,588 0.603,589 1.259,590 1.214,591 0.565,592 0.817,593 1.09,594 0.992,595 1.11,596 0.845,597 1.083,598 1.324,599 0.954,600 0.895,601 1.276,602 0.86,603 1.268,604 1.059,605 0.918,606 1.191,607 0.881,608 1.128,609 0.93,610 0.934,611 1.811,612 0.914,613 1.181,614 0.864,615 1.816,616 0.909,617 1.024,618 1.119,619 1.061,620 1.116,621 1.103,622 7.5,623 0.343,624 2.889,625 1.875,626 2.142,627 1.097,628 0.96,629 0.833,630 0.478,631 0.472,632 20707,633 54081,634 1.938,635 9,636 17,638 1,640 8,642 1.795,643 1.81,644 3.74,648 116.893,649 1.499,650 3.408,651 4.725,652 5.324,653 5.548,654 5.625,655 3.218,656 4.682,657 5.214,658 3.933,659 2765.2,660 9.235,661 47892.2,665 490.261,666 1.398,667 5.173,668 0.192,669 0.006,670 0.059,671 0.038,672 0.041,673 0.018,674 0.016,675 0.014,676 0.008,677 0.008,678 0.4,679 0.17,680 0.75,681 1.791,682 212.264,683 -0.058,684 -0.025,685 0.008,686 -0.003,687 -0.038,688 0.016,689 -0.087,690 -0.041,691 -0.103,692 0.064,693 0.06,694 -0.044,695 -0.021,696 -0.099,697 -0.029,698 -0.119,699 0.073,700 0.036,701 -0.102,702 0.084,703 0.174,704 -0.035,705 0.107,706 0.017,707 0.217,708 0.049,709 -0.159,710 0.053,711 -0.061,712 0.006,713 -0.135,714 -0.007,715 -0.271,716 0.089,717 -0.112,718 -0.199,719 0.028,720 -0.078,721 -0.06,722 -0.084,723 0.126,724 -0.1,725 2.389,726 6.315,727 48.942,728 0.999,729 1.135,730 3.689,731 3.912,732 4.369,733 4.277,734 4.344,735 8.375,736 524.73,737 3.689,738 5.176,739 5.958,740 6.781,741 5.1,742 1,747 3,751 10,756 2,757 12,765 78,767 16,768 2,769 39,771 79,772 29,773 12,774 10,777 2,778 2,781 3,785 16,786 13,787 1,788 4,792 4,793 1,795 3,800 40,801 9,802 9,805 4,809 1,810 5,819 2,824 2,831 1,834 1,837 2,841 2,844 38,848 7,849 3,850 1,852 4,858 6.4,860 4,862 1,863 21,864 13.667,865 8.889,866 4.743,868 14.317,869 3.912,870 4.304,871 0.9,872 50,873 14.25,874 5.918,875 7.952,876 26.689,877 20.98,878 2.452,879 93.167,881 411.989,882 165.751,884 111.58,887 165.751,888 523.568,889 86.929,890 17.65,891 94.762,892 133.184,893 17.371,894 4.328} {0 CHEMBL173010,1 0.302,2 248.192,3 134.128,4 178,5 3.932,6 119.827,7 -0.119,8 3.066,10 3.066,11 178,12 1,13 2,14 0.805,17 0.882,18 0.211,19 0.611,20 0.952,21 1.152,23 0.297,25 2.034,27 -0.022,28 2.016,29 3,30 3,32 1,33 4.696,34 4.788,35 4.958,36 4.95,37 248.192,38 248.192,39 0.24,40 -2.05,41 -2.09,42 -2.08,43 0.816,44 0.665,45 7.743,46 7,47 7,51 0.97,55 5,56 3.979,59 5.103,60 193.977,61 0.149,62 1.689,63 3.846,64 -0.063,65 1.944,66 136.612,67 52.6,68 0.574,69 1.466,70 2,71 2,72 2,73 2,74 2,75 10.568,76 0.671,77 32.9,78 1.02,79 1.152,80 0.609,81 11.934,82 11.528,83 3.281,84 3.281,85 186.215,86 6.708,87 11.613,88 12.188,89 5.546,90 3.521,91 2.538,92 2.497,93 5.351,94 0.915,95 2.538,96 0.895,97 3.939,98 0.136,100 4.679,101 4.997,102 4.82,104 50.497,105 21.066,106 19.268,107 8.8,108 9.471,109 11.022,110 10.781,111 12.866,112 6,113 11.855,114 13.315,115 5.362,116 7.016,117 3.932,118 4.06,119 7.499,120 8.327,121 7.016,122 4.964,123 9.136,124 9.965,125 1.648,126 4.404,127 0.917,128 3.951,129 -0.013,131 13.314,132 1.543,133 1.001,135 5.227,136 1.431,137 1.061,138 1.396,139 0.337,140 0.54,141 3.779,142 3.836,143 1.957,144 5.318,145 4.111,146 3.932,147 44.169,148 5.37,149 2.105,150 1.459,151 1.755,152 1.459,153 1,154 12,155 8,156 6,157 5,158 10,159 3.448,160 0.167,161 1,162 3.448,163 3.86,164 3.448,165 2,166 1,167 7.067,168 0.167,169 20.287,170 20.461,171 16.022,172 0.986,173 0.375,174 0.157,175 4.922,176 5.469,177 4.317,178 1.846,179 12.956,180 1.732,181 -2.737,182 1.01,183 0.337,184 6.674,185 52.274,186 238.587,187 22.626,188 9.946,190 165.127,191 50.885,192 1.199,193 1.501,194 1.486,196 3.884,197 1.562,198 15.083,199 2.339,200 5.47,201 135.873,202 6.641,203 4.373,204 4.521,205 3.787,206 3.789,207 5.492,208 3.76,209 5.128,210 4.094,211 4.153,212 6.021,213 4.078,214 4.168,215 6.263,216 4.217,217 5.638,218 4.227,219 4.314,220 6.432,221 4.238,222 4.327,223 4.296,224 4.252,225 5.339,226 5.567,227 4.271,228 4.356,229 6.519,230 4.291,231 5.403,232 5.64,233 4.272,234 4.425,235 6.527,236 4.339,237 5.459,238 5.717,239 4.313,240 4.465,241 6.68,242 4.352,243 0.087,244 1.052,245 17.761,246 6.46,247 21.636,248 9.529,249 0.585,250 1.541,251 32.004,252 10.716,253 76.346,254 0.682,255 106.17,256 0.84,257 1.864,258 140.033,259 1.382,260 1.819,261 12.107,262 1.06,263 1.904,264 13.205,265 180.264,266 1.002,267 2.023,268 53.852,269 14.806,270 164.079,271 22.652,272 1.221,273 2.099,274 56.708,275 16.277,276 224.408,277 25.255,278 135,279 46,280 0.244,281 0.542,282 0.738,283 0.809,284 0.848,285 0.848,286 3.615,288 4,289 2,292 2,293 3,301 5,302 1,311 2,312 2,319 1,320 2,322 2,323 6,324 3,325 10,328 1,329 6,331 2,332 6,333 3,337 11,341 8,344 4,345 10,347 4,349 2,351 1,352 8,355 2,356 1,358 7,361 1,362 8,366 2,367 3,369 2,370 9,373 3,374 10,376 2,380 11,385 5,387 2,388 3,390 3,395 2910,396 23.181,397 23.181,398 23.181,399 23.181,400 23.181,401 21.548,402 23.246,403 14.18,404 23.528,405 17.689,406 17.689,407 17.689,408 17.689,409 17.689,410 15.182,411 6.689,412 18.184,413 4.685,414 2.782,415 1.532,416 1.076,417 0.829,418 0.829,419 4.266,425 1070,426 6.205,432 2.324,433 54.833,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 80,445 543,446 4.127,447 3.841,448 6.387,449 3.979,450 2.995,451 2.206,452 9.656,453 2.941,454 3.938,455 3.711,456 6.032,457 3.754,458 2.77,459 1.985,460 8.629,461 2.723,462 3.57,463 1.924,464 3.662,465 3.152,466 3.414,467 2.434,468 2.903,469 1.38,470 6.901,471 2.384,472 3.556,473 2.814,474 3.165,475 2.222,476 2.721,477 1.2,478 5.837,479 3.469,480 2.761,481 4.665,482 3.128,483 2.195,484 2.512,485 0.815,486 5.18,487 2.045,488 3.148,489 2.456,490 4.657,491 3.055,492 2.05,493 2.157,494 0.358,495 5.066,496 2.013,497 2.969,498 2.321,499 4.559,500 2.758,501 1.738,502 2.079,503 0.193,504 4.353,505 1.761,506 2.914,507 2.087,508 3.949,509 2.486,510 1.495,511 1.964,512 0.129,513 3.264,514 1.478,515 2.5,516 1.807,517 3.618,518 2.346,519 1.364,520 1.5,521 0.031,522 3.032,523 1.334,524 2.469,525 1.739,526 3.487,527 2.169,528 1.197,529 1.421,531 2.781,532 1.151,533 2.363,534 1.503,535 3.247,536 2,537 1,538 1.303,540 2.136,541 1,542 2.04,543 1.261,544 3.238,545 1.618,546 0.613,547 0.723,548 1.461,549 0.594,550 1.793,551 1.258,552 2.978,553 1.525,554 0.521,555 0.636,556 1.141,557 0.518,558 1.757,559 1,560 2.666,561 1.444,562 0.484,563 0.55,564 0.899,565 0.46,566 16.567,567 0.46,568 0.973,569 0.027,570 35.5,571 13.5,572 22,573 41.894,574 1.164,575 43.433,576 0.571,577 33.752,578 0.938,579 7.081,580 0.197,581 0.276,582 0.249,585 1.532,586 1.332,587 1.174,588 0.564,589 1.222,590 1.22,591 0.511,592 0.887,593 1.161,594 1.044,595 1.181,596 0.892,597 1.142,598 1.299,599 0.95,600 0.887,601 1.223,602 0.847,603 1.379,604 0.976,605 0.92,606 1.36,607 0.925,608 1.168,609 0.979,610 1.005,611 1.425,612 0.986,613 1.147,614 1.014,615 1.391,616 1.033,617 0.866,618 0.996,619 0.942,620 1.044,621 1.017,622 8.5,623 0.368,624 3.333,625 2.188,626 2.071,627 1.201,628 0.899,629 0.946,630 0.399,631 0.37,632 17902,633 51160,634 1.846,635 13,636 12,638 1,640 7,642 1.778,643 1.688,644 3.819,648 118.75,649 1.562,650 3.466,651 4.716,652 5.172,653 5.419,654 5.419,655 3.315,656 4.725,657 5.134,658 4.031,659 2539.58,660 9.051,661 42981.1,665 474.842,666 1.547,667 5.065,668 0.236,669 0.009,670 0.072,671 0.047,672 0.041,673 0.022,674 0.017,675 0.018,676 0.008,677 0.009,678 0.479,679 0.17,680 0.63,681 3.251,682 199.835,683 -0.088,684 -0.09,685 -0.005,686 -0.034,687 -0.069,688 -0.001,689 -0.008,690 0.041,691 -0.066,692 0.126,693 0.01,694 -0.064,695 -0.069,696 -0.135,697 -0.061,698 -0.141,699 0.071,700 0.042,701 -0.098,702 0.099,703 0.074,704 0.031,705 0.01,706 0.024,707 0.126,708 0.012,709 -0.18,710 0.022,711 -0.118,712 0.004,713 -0.181,714 -0.04,715 -0.183,716 0.022,717 -0.121,718 -0.138,719 -0.051,720 -0.02,721 0.046,722 -0.038,723 0.178,724 -0.019,725 2.396,726 6.068,727 49.194,728 1.004,729 1.146,730 3.611,731 3.85,732 4.159,733 4.06,734 4.078,735 8.699,736 504.71,737 3.611,738 5.106,739 5.878,740 6.703,741 7.9,742 2,747 3,748 1,751 5,756 1,757 6,765 76,767 11,768 1,769 36,771 76,772 25,773 6,774 5,777 1,778 1,781 4,785 11,786 14,787 2,788 5,792 4,793 1,794 1,795 4,800 40,801 11,802 11,805 6,809 1,810 5,819 1,824 2,831 2,834 1,837 1,841 4,844 36,848 5,849 3,850 1,852 5,858 6.6,860 4,862 1,863 21.333,864 13.867,865 8.333,866 4.518,868 14.764,869 3.807,870 4.182,871 1,872 47,873 13.466,874 5.525,875 8.069,876 24.878,877 19.138,878 2.569,879 92.5,881 388.446,882 129.664,884 111.58,887 129.664,888 500.026,889 136.612,890 35.301,891 47.381,892 133.184,893 30.971,894 4.991} {0 CHEMBL173093,1 0.329,2 230.665,3 117.184,4 159.49,5 3.323,6 104.94,7 -0.111,8 2.711,10 2.711,11 159.49,12 1,13 1,14 0.734,17 0.854,18 0.212,19 0.6,20 0.994,21 1.21,23 0.274,25 2.027,27 -0.016,28 2.015,29 3,30 4,33 4.025,34 4.007,35 4.127,36 3.784,37 230.665,38 230.665,39 0.207,40 -1.12,41 -1.22,42 -1.3,43 -0.108,44 0.012,45 6.431,46 6,47 6,49 1,51 0.981,55 2,56 3.959,59 5.057,60 219.893,61 0.143,62 1.592,63 3.744,64 -0.078,65 1.904,66 104.94,67 55.2,68 0.554,69 1.464,70 1,71 1,72 1,73 1,74 1,75 4.984,76 0.6,77 29.9,78 0.287,79 1.047,80 0.589,81 10.166,82 9.753,83 3.036,84 3.036,85 161.31,86 6.225,87 11.348,88 11.926,89 5.451,90 3.393,91 2.409,92 2.367,93 4.696,94 0.729,95 2.409,96 1.836,97 3.907,98 0.135,100 4.043,101 4.263,102 3.466,104 45.334,105 19.191,106 18.014,107 8.171,108 9.029,109 10.262,110 10.517,111 11.448,112 7,113 11.269,114 12.439,115 5.301,116 6.793,117 3.638,118 3.784,119 7.248,120 8.077,121 6.793,122 4.659,123 8.877,124 9.707,125 1.477,126 3.871,127 0.893,128 3.497,129 -0.046,131 13.946,132 1.48,133 0.892,135 5.138,136 1.425,137 1.049,138 1.413,139 0.674,140 1.064,141 3.723,142 3.787,143 1.927,144 5.216,145 3.714,146 3.219,147 40.95,148 5.256,149 2.136,150 1.469,151 1.755,152 1.417,153 1,154 7,155 8,156 3,157 5,158 8,159 3.246,161 1,162 3.246,163 3.816,164 3.246,165 1,167 6.77,169 17.934,170 19.219,171 14.159,172 0.85,173 0.25,174 0.136,175 4.804,176 5.391,177 4.163,178 1.517,179 11.143,180 1.737,181 -2.058,182 1.068,183 0.356,184 6.556,185 45.917,186 212.83,187 17.481,188 9.154,191 49.097,192 1.131,193 1.43,194 1.436,196 3.555,197 1.553,198 11.933,199 0.509,200 0.259,201 112.013,202 6.382,203 4.232,204 4.388,205 3.593,206 3.614,207 5.328,208 3.577,209 5.029,210 3.904,211 3.982,212 5.887,213 3.894,214 3.963,215 6.18,216 4.049,217 5.538,218 4.064,219 4.201,220 6.27,221 4.104,222 4.196,223 4.208,224 4.149,225 5.296,226 5.542,227 4.093,228 4.256,229 6.469,230 4.17,231 5.285,232 5.528,233 4.08,234 4.294,235 6.408,236 4.184,237 5.339,238 5.61,239 4.08,240 4.297,241 6.561,242 4.16,243 0.08,244 0.888,245 16.05,246 5.639,247 18.809,248 8.537,249 0.454,250 1.278,251 28.874,252 9.038,253 72.696,254 0.779,255 121.714,256 0.742,257 1.573,258 140.258,259 1.089,260 1.604,261 10.874,262 1.161,263 1.649,264 11.859,265 192.01,266 0.901,267 1.679,268 47.549,269 13.256,270 172.684,271 20.716,272 1.063,273 1.694,274 49.939,275 13.576,276 217.352,277 21.924,278 182,279 37,280 0.252,281 0.477,282 0.705,283 0.767,284 0.788,285 0.802,286 3.44,288 5,289 2,292 1,293 3,311 3,312 1,320 1,322 1,323 5,324 5,325 6,329 3,331 2,332 6,337 7,341 7,342 1,344 3,345 9,347 2,349 3,352 6,355 3,356 1,358 6,362 4,365 2,366 1,367 3,369 1,370 9,373 3,374 7,376 1,377 1,380 8,384 1,385 3,387 1,388 2,390 2,395 1828,396 18.698,397 18.698,398 18.698,399 18.698,400 18.698,401 17.946,402 19.231,403 11.447,404 18.816,405 14.249,406 14.249,407 14.249,408 14.249,409 14.249,410 12.925,411 5.4,412 14.394,413 4.514,414 3.132,415 1.732,416 1.351,417 1.221,418 1.131,419 4.066,423 1,424 1,425 672,426 6.083,432 1.876,433 50.693,436 0.75,437 0.5,438 0.67,439 0.9,440 1,441 0.5,443 0.62,444 67.5,445 358,446 4.083,447 3.823,448 6.183,449 3.919,450 2.934,451 1.992,452 9.166,453 2.881,454 3.888,455 3.675,456 5.96,457 3.722,458 2.731,459 1.939,460 8.425,461 2.698,462 3.474,463 1.888,464 3.493,465 3.466,466 3.204,467 2.222,468 2.626,469 1.629,470 5.181,471 2.162,472 3.423,473 3.148,474 3.129,475 2.115,476 2.481,477 1.38,478 5.095,479 3.147,480 2.387,481 4.624,482 3.076,483 2.068,484 2.156,485 0.363,486 5.051,487 2.077,488 3.12,489 2.306,490 4.618,491 3.001,492 1.98,493 2.128,494 0.198,495 4.94,496 2.011,497 2.513,498 2.102,499 3.993,500 2.393,501 1.403,502 1.474,503 0.142,504 3.326,505 1.382,506 2.456,507 1.826,508 3.56,509 2.236,510 1.237,511 1.385,512 0.031,513 2.772,514 1.223,515 2.195,516 1.771,517 3.415,518 1.889,519 0.864,520 1.017,522 2.141,523 0.874,524 2.027,525 1.659,526 2.667,527 1.573,528 0.515,529 0.657,531 0.901,532 0.534,533 1.402,534 0.831,535 2.62,536 1.164,537 0.136,538 0.168,540 0.232,541 0.139,542 0.9,543 0.607,544 2.487,545 0.728,546 -0.254,547 -0.264,548 -0.661,549 -0.248,550 0.893,551 0.451,552 2.382,553 0.701,554 -0.3,555 -0.324,556 -0.78,557 -0.297,558 0.738,559 0.288,560 1.974,561 0.46,562 -0.544,563 -0.593,564 -1.299,565 -0.536,566 13.667,567 0.456,568 0.959,569 0.032,570 25.5,571 7.5,572 18,573 36.856,574 1.229,575 37.933,576 0.566,577 23.841,578 0.795,579 4.801,580 0.16,581 0.305,582 0.334,585 1.71,586 1.476,587 1.292,588 0.489,589 1.397,590 1.327,591 0.472,592 0.96,593 1.1,594 1.094,595 1.134,596 0.951,597 1.138,598 1.044,599 0.852,600 0.872,601 1.007,602 0.821,603 1.137,604 1.142,605 1.066,606 1.065,607 1.032,608 1.227,609 0.921,610 1.008,611 1.2,612 1.085,613 1.107,614 1.116,615 1.29,616 1.11,617 0.765,618 1.073,619 0.96,620 1.131,621 1.09,622 8.5,623 0.182,624 2.667,625 2,626 2,627 0.944,628 0.816,629 0.719,630 0.42,631 0.26,632 9445,633 29300,634 1.752,635 14,636 5,638 1,639 3,640 8,642 1.734,643 1.579,644 3.505,648 104.02,649 1.553,650 2.934,651 4.334,652 4.715,653 4.846,654 4.935,655 2.927,656 4.148,657 4.873,658 3.734,659 1624.41,660 8.537,661 23809.3,665 406.428,666 1.58,667 4.775,668 0.293,669 0.008,670 0.072,671 0.054,672 0.047,673 0.02,674 0.019,675 0.017,676 0.01,677 0.008,678 0.549,679 0.17,680 0.75,681 2.651,682 156.058,683 -0.081,684 -0.151,685 -0.021,686 -0.063,687 -0.043,688 -0.029,689 -0.13,690 0.06,691 -0.123,692 0.132,693 -0.033,695 -0.107,696 -0.083,697 -0.085,698 -0.083,699 0.13,700 0.095,701 -0.069,702 0.156,703 0.052,704 -0.051,705 -0.005,706 -0.054,707 0.105,708 -0.037,709 -0.209,710 0.14,711 -0.175,712 0.051,713 -0.192,714 -0.043,715 -0.115,716 -0.042,717 -0.106,718 -0.13,719 -0.077,720 -0.068,721 0.006,722 -0.105,723 0.171,724 -0.078,725 2.323,726 5.73,727 34.062,728 1.004,729 1.152,730 3.401,731 3.638,732 3.871,733 3.761,734 3.761,735 7.315,736 427.62,737 3.401,738 4.89,739 5.638,740 6.466,741 7.5,747 5,765 67,767 5,769 29,771 66,772 20,780 1,781 5,785 5,786 15,787 2,788 5,792 5,793 1,795 4,800 37,801 10,802 10,805 5,810 5,824 3,841 5,844 30,848 5,849 4,852 5,858 7.5,860 5,863 19,864 12.667,865 6.972,866 4.125,868 14.141,869 3.555,870 3.85,871 0.875,872 37,873 11.244,874 4.564,875 8.228,876 20.673,877 15.765,878 2.728,879 81.833,881 364.904,882 86.184,884 125.725,887 86.184,888 490.629,889 104.94,890 44.126,892 163.034,894 4.712} {0 CHEMBL174017,1 0.269,2 248.192,3 136.663,4 178,5 3.772,6 119.827,7 -0.113,8 3.217,10 3.217,11 178,12 1,13 2,14 0.795,17 0.911,18 0.21,19 0.613,20 0.905,21 1.157,23 0.296,25 2.058,27 -0.045,28 2.037,29 3,30 4,32 2,33 5.161,34 5.335,35 5.588,36 5.73,37 248.192,38 248.192,39 0.23,40 -2.62,41 -2.64,42 -2.57,43 1.393,44 1.94,45 8.583,46 7,47 7,51 0.998,55 5,56 4.009,59 5.085,60 205.748,61 0.152,62 1.754,63 3.879,64 -0.103,65 1.953,66 136.612,67 50,68 0.596,69 1.458,70 2,71 2,72 2,73 2,74 2,75 10.648,76 0.659,77 36.3,78 1.48,79 1.208,80 0.628,81 13.118,82 12.78,83 3.448,84 3.448,85 171.099,86 6.967,87 11.75,88 12.325,89 5.575,90 3.521,91 2.538,92 2.497,93 5.359,94 0.976,95 2.538,96 0.665,97 3.971,98 0.133,100 5.019,101 5.427,102 5.666,104 51.054,105 22.21,106 20.611,107 9.108,108 9.679,109 11.369,110 10.919,111 14.403,112 7,113 12.123,114 13.697,115 5.375,116 7.058,117 4.078,118 4.234,119 7.632,120 8.459,121 7.058,122 5.205,123 9.27,124 10.099,125 1.602,126 4.677,127 0.948,128 4.477,129 0.083,131 13.482,132 1.56,133 0.975,135 5.273,136 1.426,137 0.96,138 1.395,139 0.246,140 0.391,141 3.82,142 3.866,143 1.97,144 5.35,145 4.477,146 4.443,147 45.579,148 5.383,149 2.272,150 1.574,151 1.809,152 1.464,153 1,154 17,155 12,156 8,157 7,158 20,159 3.475,160 0.3,161 1,162 3.475,163 3.894,164 3.475,165 2,166 1,167 7.211,168 0.293,169 21.563,170 21.378,171 16.822,172 1.1,173 0.488,174 0.121,175 4.966,176 5.508,177 4.406,178 2.064,179 14.288,180 1.796,181 -2.645,182 0.973,183 0.324,184 6.688,185 52.624,186 222.131,187 23.779,188 10.103,190 360.669,191 53.414,192 1.214,193 1.501,194 1.49,196 3.894,197 1.561,198 15.1,199 3.052,200 9.313,201 151.496,202 6.909,203 4.434,204 4.574,205 3.894,206 3.896,207 5.57,208 3.87,209 5.156,210 4.195,211 4.26,212 6.09,213 4.19,214 4.246,215 6.311,216 4.308,217 5.637,218 4.287,219 4.388,220 6.442,221 4.31,222 4.434,223 4.385,224 4.345,225 5.399,226 5.623,227 4.422,228 4.447,229 6.612,230 4.401,231 5.445,232 5.665,233 4.448,234 4.518,235 6.636,236 4.463,237 5.472,238 5.691,239 4.502,240 4.607,241 6.745,242 4.523,243 0.086,244 1.139,245 17.866,246 6.898,247 21.957,248 9.842,249 0.566,250 1.707,251 32.262,252 11.651,253 73.869,254 0.685,255 106.106,256 0.786,257 2.08,258 139.818,259 1.256,260 2.075,261 13.439,262 1.037,263 2.185,264 14.196,265 172.155,266 1.067,267 2.278,268 55.91,269 15.951,270 183.119,271 23.083,272 1.133,273 2.472,274 56.014,275 17.7,276 208.832,277 26.06,278 84,279 52,280 0.239,281 0.549,282 0.737,283 0.814,284 0.847,285 0.859,286 3.717,288 2,289 1,292 2,293 3,301 10,302 2,311 2,312 2,319 1,320 2,322 2,323 6,324 3,325 17,328 1,329 6,331 2,332 5,333 8,337 10,341 9,342 1,344 4,345 11,347 4,349 2,351 1,352 12,355 2,356 1,358 5,361 1,362 10,366 2,367 6,369 2,370 11,373 3,374 11,376 2,380 17,385 10,387 2,388 3,390 4,395 4056,396 26.405,397 26.405,398 26.405,399 26.405,400 26.405,401 24.021,402 25.463,403 16.34,404 26.755,405 20.215,406 20.215,407 20.215,408 20.215,409 20.215,410 16.67,411 7.796,412 20.712,413 4.761,414 2.741,415 1.516,416 1.013,417 0.794,418 0.719,419 4.385,425 1219,426 6.083,432 2.125,433 57.359,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 88,445 604,446 4.109,447 3.833,448 6.191,449 3.928,450 2.944,451 2.206,452 9.207,453 2.89,454 3.951,455 3.705,456 5.973,457 3.739,458 2.753,459 1.985,460 8.494,461 2.71,462 3.569,463 1.924,464 3.805,465 3.15,466 3.486,467 2.496,468 3.028,469 1.38,470 7.014,471 2.469,472 3.66,473 2.814,474 3.288,475 2.302,476 2.902,477 1.2,478 6.464,479 3.553,480 2.761,481 4.961,482 3.164,483 2.217,484 2.721,485 0.815,486 5.821,487 2.105,488 3.409,489 2.731,490 4.665,491 3.125,492 2.187,493 2.464,494 0.358,495 5.179,496 2.039,497 3.148,498 2.348,499 4.655,500 3.041,501 2.033,502 2.157,503 0.193,504 5.057,505 2.004,506 2.919,507 2.116,508 4.119,509 2.512,510 1.515,511 2.079,512 0.129,513 3.597,514 1.507,515 2.914,516 1.988,517 3.763,518 2.484,519 1.49,520 2.073,521 0.031,522 3.169,523 1.477,524 2.501,525 1.803,526 3.612,527 2.362,528 1.383,529 1.5,531 3.039,532 1.349,533 2.5,534 1.739,535 3.528,536 2.232,537 1.247,538 1.5,540 2.792,541 1.216,542 2.5,543 1.503,544 3.426,545 2,546 1,547 1.467,548 2.267,549 1,550 2.467,551 1.491,552 3.247,553 2,554 1,555 1.4,556 2.136,557 1,558 2.236,559 1.258,560 3.247,561 1.909,562 0.899,563 1.08,564 2.136,565 0.895,566 18.567,567 0.464,568 0.914,569 0.023,570 44,571 19.5,572 24.5,573 42.91,574 1.073,575 46.233,576 0.578,577 42.657,578 1.066,579 9.069,580 0.227,581 0.253,582 0.169,585 1.38,586 1.2,587 1.075,588 0.575,589 1.189,590 1.204,591 0.528,592 0.899,593 1.083,594 1.054,595 1.126,596 0.905,597 1.114,598 1.318,599 0.979,600 0.924,601 1.283,602 0.891,603 1.226,604 1.031,605 0.935,606 1.17,607 0.9,608 1.109,609 0.926,610 0.931,611 1.641,612 0.92,613 1.114,614 0.895,615 1.674,616 0.916,617 0.951,618 1.08,619 1.044,620 1.121,621 1.104,622 8.5,623 0.343,624 3.111,625 2,626 2.222,627 1.097,628 1.042,629 0.896,630 0.527,631 0.512,632 24185,633 68030,634 1.927,635 7,636 17,638 1,640 8,642 1.807,643 1.791,644 3.809,648 124.876,649 1.561,650 3.581,651 4.806,652 5.309,653 5.528,654 5.603,655 3.285,656 4.734,657 5.287,658 4.026,659 3140.02,660 9.379,661 56911.3,665 505.754,666 1.439,667 5.241,668 0.207,669 0.006,670 0.06,671 0.038,672 0.041,673 0.018,674 0.017,675 0.014,676 0.008,677 0.008,678 0.417,679 0.17,680 0.63,681 1.892,682 227.627,683 -0.087,684 -0.033,685 0.002,686 0.004,687 -0.065,688 0.023,689 -0.008,690 -0.012,691 -0.089,692 0.108,693 0.004,694 -0.019,695 -0.085,696 -0.11,697 -0.068,698 -0.142,699 0.042,700 0.022,701 -0.122,702 0.065,703 0.147,704 -0.026,705 0.087,706 0.011,707 0.19,708 0.038,709 -0.163,710 0.041,711 -0.061,712 0.022,713 -0.142,714 0.005,715 -0.221,716 0.07,717 -0.069,718 -0.176,719 0.039,720 -0.031,721 -0.057,722 -0.09,723 0.153,724 -0.102,725 2.407,726 6.354,727 55.77,728 1.003,729 1.139,730 3.738,731 3.97,732 4.394,733 4.304,734 4.394,735 8.862,736 552.75,737 3.738,738 5.231,739 6.009,740 6.832,741 7.5,742 2,747 3,748 1,751 10,756 2,757 12,765 80,767 17,768 2,769 41,771 81,772 29,773 12,774 10,777 2,778 2,781 2,785 17,786 12,787 1,788 5,792 4,793 1,794 1,795 4,800 40,801 11,802 11,805 6,809 1,810 5,819 2,824 2,831 2,834 1,837 2,841 2,844 40,848 6,849 3,850 1,852 4,858 6.3,860 4,862 1,863 22.333,864 13.95,865 9.222,866 4.643,868 14.783,869 3.97,870 4.382,871 1,872 52,873 14.954,874 6.208,875 8.008,876 27.724,877 21.598,878 2.508,879 100.333,881 388.446,882 165.115,884 111.58,887 165.115,888 500.026,889 136.612,890 17.65,891 94.762,892 133.184,893 34.157,894 4.097} {0 CHEMBL174424,1 0.285,2 198.509,3 103.766,4 139.62,5 2.307,6 86.929,7 -0.088,8 3.066,10 3.066,11 139.62,14 0.752,17 0.878,18 0.216,19 0.596,20 0.972,21 1.173,23 0.302,25 2.034,27 -0.006,28 2.017,29 3,30 4,32 1,33 4.64,34 4.692,35 4.847,36 4.846,37 198.509,38 198.509,39 0.2,40 -2.36,41 -2.39,42 -2.35,43 1.13,44 1.276,45 7.572,46 5,47 5,51 0.961,55 3,56 3.978,59 5.104,60 193.977,61 0.155,62 1.655,63 3.846,64 -0.077,65 1.947,66 86.929,67 54.1,68 0.569,69 1.456,70 1,71 1,72 1,73 1,74 1,75 5.484,76 0.613,77 33.8,78 0.951,79 1.144,80 0.608,81 11.749,82 11.346,83 3.281,84 3.281,85 139.066,86 6.589,87 11.576,88 12.149,89 5.511,90 3.521,91 2.537,92 2.497,93 5.351,94 1.021,95 2.537,96 0.932,97 3.938,98 0.136,100 4.631,101 4.962,102 4.727,104 48.939,105 21.014,106 18.889,107 8.684,108 9.359,109 10.922,110 10.742,111 13.033,112 7,113 11.761,114 13.234,115 5.362,116 7.016,117 3.892,118 4.025,119 7.447,120 8.277,121 7.016,122 4.964,123 9.09,124 9.922,125 1.699,126 4.341,127 0.962,128 3.871,129 -0.006,131 12.141,132 1.615,133 1.012,135 5.226,136 1.421,137 1.064,138 1.397,139 0.347,140 0.553,141 3.78,142 3.836,143 1.965,144 5.284,145 4.043,146 3.85,147 43.994,148 5.355,149 2.105,150 1.479,151 1.733,152 1.438,153 1,154 13,155 6,156 6,157 5,158 10,159 3.448,160 0.176,161 1,162 3.448,163 3.859,164 3.448,167 6.94,168 0.176,169 20.965,170 20.117,171 16.249,172 0.949,173 0.353,174 0.14,175 4.906,176 5.475,177 4.31,178 1.84,179 13.678,180 1.737,181 -2.497,182 1.051,183 0.35,184 6.637,185 51.121,186 227.526,187 17.626,188 10.01,190 154.235,191 49.37,192 1.155,193 1.435,194 1.438,196 3.884,197 1.499,198 14.265,199 2.992,200 8.951,201 130.052,202 6.442,203 4.337,204 4.481,205 3.728,206 3.775,207 5.408,208 3.733,209 5.113,210 4.027,211 4.147,212 5.934,213 4.058,214 4.124,215 6.218,216 4.195,217 5.627,218 4.187,219 4.292,220 6.398,221 4.208,222 4.288,223 4.267,224 4.221,225 5.307,226 5.532,227 4.234,228 4.33,229 6.48,230 4.263,231 5.385,232 5.621,233 4.202,234 4.398,235 6.508,236 4.305,237 5.419,238 5.674,239 4.233,240 4.432,241 6.606,242 4.308,243 0.05,244 1.004,245 17.537,246 6.771,247 16.823,248 9.736,249 0.488,250 1.507,251 31.72,252 10.895,253 64.428,254 0.583,255 94.783,256 0.722,257 1.862,258 124.085,259 1.268,260 1.79,261 11.993,262 0.921,263 1.882,264 13.212,265 158.941,266 0.915,267 1.99,268 52.972,269 14.58,270 161.186,271 22.206,272 1.069,273 2.035,274 54.097,275 16.39,276 209.795,277 24.784,278 115,279 43,280 0.236,281 0.517,282 0.73,283 0.818,284 0.858,285 0.858,286 3.56,288 4,289 2,292 2,293 3,301 5,302 1,311 2,312 1,319 1,320 1,323 4,324 4,325 11,327 1,329 5,331 2,332 7,333 3,335 1,337 11,341 8,344 4,345 11,347 3,349 2,352 9,355 2,356 2,357 1,358 7,362 8,364 1,365 1,367 4,370 10,373 3,374 9,376 1,380 13,385 4,388 1,389 1,390 4,392 1,394 1,395 2472,396 22.19,397 22.19,398 22.19,399 22.19,400 22.19,401 20.946,402 19.525,403 13.714,404 22.41,405 16.671,406 16.671,407 16.671,408 16.671,409 16.671,410 14.648,411 6.415,412 16.979,413 4.711,414 2.934,415 1.58,416 1.024,417 0.771,418 0.771,419 4.21,424 1,425 955,426 5.958,432 2.135,433 50.688,436 1,437 0.5,438 0.83,439 1,440 1,441 0.83,442 0.5,443 0.81,444 75,445 485,446 4.127,447 3.841,448 6.387,449 3.979,450 2.995,451 2.206,452 9.656,453 2.941,454 3.938,455 3.711,456 6.032,457 3.754,458 2.77,459 1.985,460 8.629,461 2.723,462 3.57,463 1.924,464 3.558,465 3.152,466 3.412,467 2.43,468 2.722,469 1.38,470 6.901,471 2.384,472 3.474,473 2.761,474 3.165,475 2.196,476 2.516,477 0.815,478 5.837,479 3.148,480 2.456,481 4.663,482 3.056,483 2.051,484 2.157,485 0.358,486 5.067,487 2.044,488 2.971,489 2.321,490 4.562,491 2.776,492 1.761,493 2.079,494 0.193,495 4.359,496 1.778,497 2.914,498 2.096,499 3.949,500 2.571,501 1.573,502 1.967,503 0.031,504 3.267,505 1.566,506 2.643,507 1.807,508 3.621,509 2.486,510 1.495,511 1.626,513 3.068,514 1.478,515 2.5,516 1.739,517 3.597,518 2.171,519 1.201,520 1.5,522 2.994,523 1.153,524 2.363,525 1.661,526 3.251,527 2,528 1,529 1.304,531 2.136,532 1,533 2.141,534 1.262,535 3.247,536 1.791,537 0.781,538 0.876,540 1.487,541 0.78,542 1.806,543 1.258,544 2.981,545 1.593,546 0.613,547 0.692,548 1.247,549 0.587,550 1.764,551 1,552 2.775,553 1.452,554 0.499,555 0.587,556 1.117,557 0.471,558 1.615,559 0.904,560 2.614,561 1.302,562 0.232,563 0.31,564 0.337,565 0.245,566 15.767,567 0.464,568 0.829,569 0.024,570 32.25,571 12,572 20.25,573 40.299,574 1.185,575 41.233,576 0.557,577 29.635,578 0.872,579 6.161,580 0.181,581 0.294,582 0.237,585 1.502,586 1.35,587 1.207,588 0.592,589 1.294,590 1.232,591 0.547,592 0.803,593 1.165,594 0.982,595 1.162,596 0.831,597 1.11,598 1.305,599 0.928,600 0.857,601 1.216,602 0.817,603 1.432,604 0.997,605 0.901,606 1.392,607 0.906,608 1.194,609 0.984,610 1.01,611 1.58,612 0.978,613 1.221,614 0.98,615 1.52,616 1.027,617 0.932,618 1.027,619 0.957,620 1.036,621 1.014,622 7.5,623 0.302,624 3.111,625 2.063,626 1.991,627 1.201,628 0.817,629 0.884,630 0.35,631 0.35,632 14920,633 39139,634 1.853,635 15,636 12,638 1,640 7,642 1.764,643 1.7,644 3.737,648 110.916,649 1.499,650 3.275,651 4.63,652 5.185,653 5.439,654 5.439,655 3.238,656 4.514,657 5.053,658 3.925,659 2202.17,660 8.892,661 35326,665 459.5,666 1.527,667 4.988,668 0.221,669 0.008,670 0.072,671 0.046,672 0.041,673 0.023,674 0.016,675 0.018,676 0.007,677 0.009,678 0.462,679 0.17,680 0.75,681 3.206,682 184.64,683 -0.059,684 -0.074,686 -0.038,687 -0.043,688 -0.008,689 -0.086,690 0.009,691 -0.081,692 0.08,693 0.066,694 -0.091,695 -0.006,696 -0.125,697 -0.022,698 -0.117,699 0.1,700 0.054,701 -0.078,702 0.115,703 0.1,704 0.026,705 0.03,706 0.03,707 0.154,708 0.023,709 -0.179,710 0.032,711 -0.12,712 -0.012,713 -0.176,714 -0.052,715 -0.234,716 0.038,717 -0.168,718 -0.163,719 -0.064,720 -0.056,721 0.038,722 -0.03,723 0.151,724 -0.019,725 2.379,726 6.029,727 42.436,728 0.999,729 1.142,730 3.555,731 3.784,732 4.127,733 4.025,734 4.007,735 8.135,736 476.69,737 3.555,738 5.043,739 5.82,740 6.645,741 5.4,742 1,747 3,751 5,756 1,757 6,765 74,767 10,768 1,769 34,771 74,772 25,773 6,774 5,777 1,778 1,781 5,785 10,786 15,787 2,788 4,792 4,793 1,795 3,800 40,801 9,802 9,805 4,809 1,810 5,819 1,824 2,831 1,834 1,837 1,841 4,844 34,848 6,849 3,850 1,852 5,858 6.8,860 4,862 1,863 20,864 13.583,865 8,866 4.618,868 14.328,869 3.738,870 4.086,871 0.9,872 45,873 12.762,874 5.236,875 8.01,876 23.842,877 18.52,878 2.51,879 85.333,881 411.989,882 130.3,884 111.58,887 130.3,888 523.568,889 86.929,890 35.301,891 47.381,892 133.184,893 14.185,894 4.733} {0 CHEMBL174750,1 0.284,2 178.701,3 36.022,4 131.25,5 1.548,6 67.313,7 -0.092,8 3.862,10 3.862,11 139.63,14 0.594,15 2,16 1,17 1.021,18 0.105,19 0.614,20 0.541,21 0.941,23 0.335,25 2.078,26 1,27 -0.079,28 2.084,32 6,33 6.395,34 6.773,35 7.067,36 7.456,37 178.701,38 178.701,39 0.275,40 -4.25,41 -4.19,42 -3.96,43 3.021,44 9.128,45 12.788,46 4,47 4,51 1.105,56 4.1,59 5.727,60 94.603,61 0.177,62 2.085,63 4.034,64 -0.102,65 1.928,66 130.053,67 35.2,68 0.711,69 1.517,70 1,71 1,72 1,73 3,74 1,75 5.322,76 0.681,77 46.3,78 4.772,79 1.595,80 0.739,81 10.348,82 9.964,83 3.969,84 3.969,85 45.069,86 7.616,87 12.185,88 12.721,89 5.076,90 3.825,91 2.827,92 2.809,93 5.992,94 0.825,95 2.827,96 0.429,97 4.106,98 0.118,100 5.717,101 6.254,102 7.68,103 3,104 28.461,105 10.997,106 11.461,107 10.222,108 11.382,109 13.013,110 11.302,111 11.006,113 14.355,114 15.915,115 6.168,116 9.001,117 4.234,118 4.466,119 7.803,120 8.686,121 9.001,122 5.472,123 9.551,124 10.433,125 1.201,126 5.165,127 0.655,128 4.956,129 -0.002,131 5.952,132 1.133,133 0.917,135 4.834,136 1.505,137 0.481,138 1.446,139 0.162,140 0.261,141 3.865,142 3.887,143 1.93,144 4.907,145 4.844,146 4.956,147 29.057,148 4.87,149 2.392,150 1.446,151 1.63,152 1.181,154 16,155 6,156 5,157 4,158 10,159 4.72,160 0.686,162 4.72,163 6.88,164 4.72,165 3,167 8.407,168 0.632,169 11.206,170 11.992,171 8.327,172 1.5,173 0.886,174 0.029,175 4.569,176 4.98,177 4.258,178 1.481,179 11.014,180 1.671,182 0.996,183 0.332,184 6.279,185 25.517,186 98.914,187 24.36,188 6.5,190 497.803,191 29.743,192 0.898,193 1.062,194 1.107,196 4.228,197 1.814,198 14.086,199 3.883,200 15.077,201 136.825,202 10.212,203 4.102,204 4.188,205 4.041,206 3.767,207 5.319,208 3.733,209 4.669,210 4.369,211 4.135,212 6.054,213 4.09,214 4.453,215 6.123,216 4.196,217 5.025,218 4.373,219 4.21,220 6.256,221 4.159,222 4.321,223 4.185,224 4.141,225 4.858,226 5.034,227 4.207,228 4.146,229 6.244,230 4.079,231 4.748,232 4.938,233 4.203,234 4.056,235 5.993,236 3.984,237 4.655,238 4.851,239 4.147,240 3.951,241 5.886,242 3.874,243 0.154,244 0.773,245 7.149,246 4.708,247 24.632,248 4.537,249 0.433,250 1.175,251 12.012,252 7.829,253 69.782,254 0.476,255 68.612,256 0.594,257 1.567,258 68.806,259 0.68,260 1.571,261 11.649,262 0.745,263 1.473,264 11.488,265 125.266,266 0.504,267 1.335,268 23.263,269 9.973,270 74.083,271 11.14,272 0.448,273 1.236,274 21.505,275 9.224,276 58.41,277 10.506,278 38,279 54,280 0.293,281 0.523,282 0.67,283 0.823,284 0.888,285 0.894,286 3.588,287 1,301 14,302 4,303 1,305 1,311 2,319 1,320 3,322 2,323 5,324 5,325 18,329 9,332 8,333 14,335 2,336 1,337 14,340 1,341 8,342 11,345 12,349 15,351 1,352 9,355 2,358 16,360 2,362 7,367 5,370 13,372 1,373 1,374 6,380 9,384 2,385 5,387 1,388 3,389 1,390 3,392 1,395 2305,396 23.109,397 23.109,398 23.109,399 23.109,400 23.109,401 19.685,402 19.595,403 13.524,404 23.544,405 18.748,406 18.748,407 18.748,408 18.748,409 18.748,410 13.569,411 6.414,412 19.519,413 3.941,414 2.517,415 1.608,416 0.658,417 0.259,418 0.222,419 4.279,424 1,425 1054,426 4.243,432 2.379,433 49.8,436 0.75,437 0.83,438 0.83,439 0.3,441 0.83,442 1,443 0.65,444 75.75,445 493,446 4.857,447 4.683,448 7.283,449 4.327,450 3.4,451 1.058,452 12.424,453 3.141,454 4.37,455 3.631,456 6.472,457 4.02,458 3.029,459 1.058,460 10.04,461 2.997,462 3.538,464 4.024,465 2.908,466 3.62,467 2.639,468 3.613,470 8.451,471 2.597,472 3.975,473 2.789,474 3.515,475 2.57,476 3.474,478 7.302,479 3.528,480 2.628,481 5.058,482 3.093,483 2.173,484 2.839,486 5.981,487 2.004,488 3.407,489 2.37,490 4.867,491 2.914,492 1.933,493 2.766,495 5.401,496 1.887,497 3.242,498 2.114,499 4.803,500 2.779,501 1.817,502 2.48,504 5.126,505 1.615,506 2.976,507 1.73,508 4.17,509 2.523,510 1.53,511 2.153,513 3.655,514 1.514,515 2.794,516 1.538,517 3.906,518 2.305,519 1.297,520 1.894,522 3.031,523 1.304,524 2.675,525 1.312,526 3.756,527 2.156,528 1.161,529 1.723,531 2.831,532 1.151,533 2.545,534 1.295,535 3.586,536 2.037,537 1.033,538 1.505,540 2.582,541 1.025,542 2.518,543 1.108,544 3.565,545 2.009,546 1,547 1.5,548 2.554,549 1.006,550 2.5,551 1,552 3.414,553 2,554 1,555 1.5,556 2.275,557 1,558 2.5,559 1,560 3.414,561 1.958,562 1,563 1.485,564 2.275,565 0.955,566 17.6,567 0.503,568 1.039,569 0.03,570 52.5,571 31,572 21.5,573 26.42,574 0.755,575 35.2,576 0.652,577 43.91,578 1.255,579 10.219,580 0.292,581 0.186,582 0.174,583 0.047,585 1.061,586 0.902,587 0.747,588 0.484,589 1.046,590 0.932,591 0.497,592 1.016,593 1.143,594 0.945,595 1.028,596 0.954,597 1.025,598 1.118,599 0.659,600 0.994,601 1.081,602 1.038,603 1.356,604 1,605 0.886,606 1.365,607 0.932,608 0.645,609 0.867,610 0.988,611 0.918,612 1.008,613 0.547,614 0.839,615 0.934,616 0.989,617 0.831,618 1.053,619 0.584,620 0.886,621 0.975,622 8,623 0.207,624 4.667,625 2.75,626 2.067,627 1.562,628 0.71,629 0.54,630 0.492,631 0.278,632 19030,633 67966,634 2.034,636 14,638 1,642 1.765,643 1.883,644 3.73,648 97.957,649 1.814,650 3.238,651 4.147,652 5.097,653 5.496,654 5.533,655 3.198,656 4.629,657 5.101,658 3.971,659 2362.46,660 8.944,661 38010.2,665 310.764,666 1.592,667 5.043,668 0.211,669 0.006,670 0.086,671 0.049,672 0.038,673 0.03,674 0.015,675 0.013,676 0.013,677 0.008,678 0.469,680 0.88,681 0.729,682 191.562,683 -0.002,684 0.033,685 0.034,686 0.001,687 -0.161,688 0.071,689 -0.011,690 -0.019,691 -0.067,692 0.234,693 -0.124,694 -0.155,695 -0.068,696 -0.1,697 -0.084,698 -0.084,699 -0.06,700 -0.109,701 -0.045,702 -0.129,703 -0.21,704 -0.013,705 -0.007,706 -0.004,707 -0.145,708 0.012,709 -0.06,710 0.033,711 -0.041,712 0.014,713 -0.058,714 -0.017,715 -0.05,716 -0.062,717 0.061,718 -0.077,719 -0.001,720 -0.09,721 0.081,722 -0.005,723 -0.011,724 0.033,725 4.827,726 5.882,727 40.996,728 1.02,729 1.11,730 3.664,731 4.007,732 4.682,733 4.663,734 4.762,735 8.348,736 551.45,737 3.664,738 5.22,739 6.061,740 6.944,741 7.4,745 1,747 2,749 1,751 15,752 1,756 8,757 24,765 54,767 28,768 3,769 38,770 1,771 57,772 25,773 23,774 12,775 2,777 4,778 4,785 25,788 4,790 1,792 4,795 2,800 19,801 8,802 10,803 2,805 4,809 1,810 4,814 1,819 4,837 4,839 1,840 1,844 35,846 1,849 2,857 1,858 7.4,860 4,863 18.583,864 9.51,865 7.556,866 2.868,868 7.316,869 4.007,870 4.644,871 1,872 56,873 13.208,874 5.993,875 8.081,876 23.854,877 19.513,878 2.581,879 90.333,881 176.567,882 179.364,884 94.603,886 5.807,887 219.511,888 271.169,889 84.098,891 169.766,892 132.569,893 29.152,894 5} {0 CHEMBL20604,1 0.331,2 150.221,3 18.011,4 115.2,5 -0.342,6 18.011,7 -0.046,8 4.261,9 1,10 4.261,11 131.96,14 0.441,15 1,16 1,17 1.029,18 0.088,19 0.619,20 0.802,21 0.888,22 1,23 0.343,24 1.238,25 2.145,27 -0.043,28 2.153,29 1,31 1,32 9,33 7.082,34 7.558,35 7.958,36 8.366,37 165.181,38 163.405,39 0.136,40 -5.12,41 -5.01,42 -4.69,43 3.886,44 15.103,45 14.91,46 1,47 1,51 1.084,55 2,56 4.198,59 5.739,60 113.771,61 0.187,62 2.183,63 4.122,64 0.033,65 1.919,66 36.45,67 37.5,68 0.69,69 1.567,76 0.613,77 45.3,78 6.098,79 1.692,80 0.717,81 12.217,82 11.482,83 4.721,84 4.721,85 31.369,86 7.999,87 12.661,88 13.172,89 5.346,90 4.026,91 3.083,92 2.904,93 6.235,94 1.224,95 3.083,96 0.423,97 4.192,98 0.106,99 1,100 6.093,101 6.699,102 8.59,103 5,104 38.779,105 15.01,106 16.907,107 10.742,108 12.037,109 13.647,110 11.741,111 14.647,113 15.076,114 16.634,115 6.657,116 10.6,117 4.477,118 4.787,119 8.09,120 9.012,121 10.6,122 6.162,123 9.913,124 10.835,125 1.261,126 5.452,127 0.976,128 5.525,129 -0.068,131 5.542,132 1.263,133 1.144,134 1,135 5.054,136 1.561,137 0.965,138 1.481,139 0.155,140 0.245,141 3.927,142 3.954,143 1.933,144 5.191,145 5.425,146 5.545,147 30.192,148 5.121,149 2.68,150 1.599,151 1.733,152 1.441,154 16,155 3,156 3,157 3,158 10,159 4.782,160 0.675,162 4.782,163 4.746,164 4.782,167 8.983,168 0.636,169 13.203,170 15.961,171 11.785,172 1.469,173 0.85,174 -0.173,175 4.798,176 5.192,177 4.456,178 2.049,179 13.266,180 1.752,182 1.078,183 0.359,184 6.618,185 33.74,186 140.848,187 21.192,188 7.491,190 489.215,191 42.632,192 1.245,193 1.426,194 1.437,196 4.481,197 1.792,198 13.55,199 5.1,200 26.005,201 151.456,202 9.027,203 4.273,204 4.348,205 4.19,206 3.949,207 5.427,208 3.894,209 4.907,210 4.467,211 4.319,212 6.252,213 4.281,214 4.564,215 6.392,216 4.409,217 5.268,218 4.636,219 4.497,220 6.465,221 4.446,222 4.67,223 4.528,224 4.473,225 5.223,226 5.386,227 4.631,228 4.475,229 6.591,230 4.436,231 5.193,232 5.38,233 4.466,234 4.36,235 6.746,236 4.311,237 5.037,238 5.243,239 4.169,240 4.217,241 6.312,242 4.131,243 0.183,244 0.98,245 13.219,246 6.816,247 30.325,248 6.545,249 0.497,250 1.582,251 25.218,252 11.42,253 91.7,254 0.816,255 117.799,256 0.78,257 2.21,258 94.812,259 0.911,260 2.294,261 16.411,262 1.004,263 2.428,264 16.29,265 149.698,266 1.428,267 2.396,268 43.248,269 15.892,270 247.622,271 16.96,272 0.979,273 1.964,274 35.118,275 13.566,276 152.439,277 14.599,278 86,279 67,280 0.278,281 0.555,282 0.69,283 0.819,284 0.858,285 0.882,286 3.718,288 1,291 2,301 14,302 4,304 1,307 1,311 1,315 1,319 2,320 4,323 1,324 1,325 20,329 11,332 3,333 16,336 3,337 15,340 1,341 1,342 9,344 2,345 19,349 8,352 17,358 7,361 2,362 11,365 2,367 4,370 7,374 5,380 10,385 7,390 1,395 3090,396 25.822,397 25.822,398 25.822,399 25.822,400 25.822,401 21.812,402 20.913,403 14.66,404 26.473,405 21.743,406 21.743,407 21.743,408 21.743,409 21.743,410 15.494,411 6.982,412 22.89,413 4.208,414 2.424,415 1.556,416 0.723,417 0.473,418 0.317,419 4.412,424 1,425 1172,426 4.69,428 110.732,431 186.809,432 2.073,433 73.516,436 0.75,437 0.83,438 0.83,439 0.5,441 0.83,442 1,443 0.68,444 88,445 542,446 4.888,447 5.191,448 7.31,449 4.348,450 3.443,451 2.95,452 12.609,453 3.158,454 4.858,455 5.189,456 7.283,457 4.294,458 3.402,459 2.95,460 12.427,461 3.073,462 3.632,463 1.058,464 4.33,465 3.194,466 3.846,467 2.895,468 4.11,470 9.267,471 2.708,472 4.284,473 3.106,474 3.799,475 2.817,476 3.967,478 9.116,479 3.95,480 2.897,481 5.969,482 3.518,483 2.558,484 3.47,486 8.374,487 2.421,488 3.65,489 2.788,490 5.674,491 3.218,492 2.236,493 3.052,495 7.313,496 2.176,497 3.513,498 2.54,499 5.048,500 3.098,501 2.124,502 2.821,504 5.937,505 2.058,506 3.278,507 2.275,508 4.83,509 2.8,510 1.812,511 2.596,513 5.132,514 1.786,515 3.155,516 2.183,517 4.672,518 2.639,519 1.646,520 2.469,522 4.801,523 1.631,524 2.947,525 1.877,526 4.486,527 2.47,528 1.498,529 2.148,531 4.13,532 1.459,533 2.843,534 1.66,535 4.21,536 2.389,537 1.421,538 1.975,540 3.63,541 1.357,542 2.74,543 1.635,544 3.913,545 2.242,546 1.257,547 1.821,548 2.975,549 1.231,550 2.699,551 1.46,552 3.822,553 2.181,554 1.195,555 1.762,556 2.887,557 1.173,558 2.597,559 1.35,560 3.623,561 2.101,562 1.108,563 1.636,564 2.792,565 1.097,566 19.319,567 0.483,568 1.519,569 0.038,570 58.75,571 34,572 24.75,573 34.291,574 0.857,575 41.881,576 0.654,577 55.741,578 1.394,579 11.334,580 0.283,581 0.187,582 0.179,583 0.086,585 0.995,586 1.125,587 0.861,588 0.606,589 1.096,590 1.099,591 0.54,592 1.112,593 0.952,594 0.961,595 0.886,596 1.107,597 0.941,598 0.995,599 0.973,600 1.01,601 0.955,602 0.997,603 0.989,604 1.09,605 1.021,606 0.938,607 0.982,608 1.023,609 1.057,610 1.021,611 1.077,612 1.161,613 0.986,614 0.985,615 1.008,616 1.022,617 1.271,618 0.995,619 0.968,620 0.819,621 1.022,622 11,623 0.305,624 5.778,625 3.785,626 3.655,627 2.424,628 1.688,629 0.944,630 0.482,631 0.519,632 25251,633 83024,634 2.021,636 20,639 3,642 1.801,643 1.832,644 3.658,648 114.715,649 1.792,650 3.576,651 4.444,652 5.277,653 5.527,654 5.683,655 3.094,656 4.834,657 5.297,658 3.916,659 3054.24,660 9.351,661 51853.7,665 384,666 1.756,667 5.212,668 0.25,669 0.007,670 0.086,671 0.054,672 0.05,673 0.032,674 0.024,675 0.015,676 0.011,677 0.012,678 0.541,679 0.17,680 0.75,681 0.833,682 224.297,683 0.098,684 0.018,685 0.209,686 -0.02,687 -0.122,688 0.047,689 -0.122,690 -0.027,691 -0.079,692 0.19,693 -0.138,694 0.056,695 -0.107,696 0.029,697 -0.147,698 -0.056,699 -0.058,700 -0.061,701 -0.061,702 -0.08,703 -0.008,704 -0.091,705 -0.009,706 -0.05,707 0.036,708 -0.034,709 -0.149,710 -0.118,711 -0.074,712 -0.113,713 -0.155,714 -0.089,715 0.134,716 -0.026,717 -0.059,718 0.163,719 -0.062,720 0.056,721 -0.101,722 0.058,723 -0.163,724 -0.041,725 4.629,726 7.198,727 45.375,728 1.021,729 1.114,730 3.807,731 4.22,732 5.063,733 5.165,734 5.328,735 8.233,736 577.7,737 3.807,738 5.407,739 6.275,740 7.198,741 4.7,747 1,749 1,750 2,751 14,752 1,756 9,757 28,765 64,767 33,768 4,769 44,771 68,772 29,773 25,774 13,775 1,777 5,778 6,781 1,785 26,786 3,788 5,790 2,792 5,795 1,799 1,800 24,801 8,802 11,803 2,805 3,809 0.8,810 5,818 1,819 4,822 1,837 4,839 2,841 3,843 1,844 40,845 2,849 1,857 1,858 7.8,860 5,863 21.833,864 12.626,865 8.306,866 3.49,868 7.033,869 4.159,870 4.888,871 0.889,872 70,873 15.419,874 7.408,875 8.158,876 27.565,877 23.487,878 2.658,879 106.333,881 270.735,882 207.437,884 113.771,885 14.96,886 12.092,887 195.345,888 384.506,889 51.41,890 23.206,891 144.759,892 135.138,893 33.786,894 5} {0 CHEMBL20766,1 0.354,2 109.033,3 20.116,4 84.3,5 -0.392,6 18.011,7 -0.129,8 4.126,9 1,10 4.126,11 92.68,14 0.509,15 1,16 1,17 1.016,18 0.096,19 0.625,20 0.785,21 0.809,22 1,23 0.337,24 1.303,25 2.145,27 0.016,28 2.153,29 1,31 1,32 9,33 7.043,34 7.515,35 7.932,36 8.322,37 123.993,38 122.216,39 0.076,40 -5.56,41 -5.44,42 -5.07,43 4.335,44 18.79,45 14.717,46 1,47 1,51 0.989,55 1,56 4.196,59 5.74,60 69.458,61 0.189,62 2.098,63 4.119,64 0.13,65 1.917,66 39.575,67 42,68 0.662,69 1.55,76 0.589,77 44.9,78 5.906,79 1.67,80 0.694,81 12.656,82 12.011,83 4.261,84 4.261,85 36.599,86 7.852,87 12.597,88 13.111,89 5.391,90 4.008,91 3.045,92 2.9,93 6.167,94 1.353,95 3.045,96 0.416,97 4.188,98 0.107,99 1,100 6.052,101 6.658,102 8.565,103 4,104 39.953,105 20.155,106 19.145,107 10.518,108 11.735,109 13.356,110 11.681,111 16.181,113 14.734,114 16.288,115 6.524,116 10.282,117 4.454,118 4.771,119 8.051,120 8.965,121 10.282,122 6.048,123 9.863,124 10.778,125 1.247,126 5.408,127 0.884,128 5.509,129 -0.117,131 5.819,132 1.237,133 1.149,134 1,135 5.086,136 1.537,137 0.919,138 1.474,139 0.153,140 0.242,141 3.906,142 3.945,143 1.912,144 5.217,145 5.425,146 5.553,147 33.055,148 5.233,149 2.619,150 1.595,151 1.765,152 1.441,154 18,155 3,156 4,157 3,158 11,159 4.782,160 0.675,162 4.782,163 4.739,164 4.782,167 8.719,168 0.636,169 16.325,170 20.041,171 13.296,172 1.4,173 0.775,174 -0.141,175 4.855,176 5.245,177 4.487,178 2.162,179 13.64,180 1.777,182 0.991,183 0.33,184 6.53,185 43.087,186 105.102,187 28.401,188 7.849,190 490.583,191 47.245,192 1.245,193 1.426,194 1.437,196 4.419,197 1.656,198 14.15,199 5.647,200 31.89,201 156.244,202 8.068,203 4.329,204 4.433,205 4.069,206 3.948,207 5.455,208 3.905,209 5.009,210 4.384,211 4.328,212 6.113,213 4.288,214 4.484,215 6.302,216 4.426,217 5.44,218 4.552,219 4.528,220 6.4,221 4.458,222 4.625,223 4.564,224 4.501,225 5.301,226 5.489,227 4.605,228 4.565,229 6.555,230 4.503,231 5.305,232 5.515,233 4.436,234 4.48,235 6.658,236 4.396,237 5.179,238 5.413,239 4.189,240 4.321,241 6.351,242 4.218,243 0.106,244 1.066,245 14.826,246 6.828,247 17.957,248 7.838,249 0.348,250 1.724,251 27.374,252 11.071,253 56.458,254 0.492,255 70.335,256 0.619,257 2.421,258 81.36,259 0.585,260 2.402,261 16.098,262 0.635,263 2.612,264 17.131,265 99.898,266 1.044,267 2.646,268 50.04,269 17.777,270 176.371,271 21.082,272 0.669,273 2.175,274 42.317,275 15.498,276 118.114,277 19.06,278 70,279 65,280 0.255,281 0.562,282 0.721,283 0.836,284 0.858,285 0.867,286 3.718,288 1,291 3,292 1,301 14,302 5,304 1,307 1,311 1,315 1,319 1,320 5,323 1,324 1,325 23,329 9,332 3,333 19,336 3,337 12,340 1,341 1,342 10,344 2,345 16,349 8,352 16,358 7,361 2,362 11,365 2,367 4,370 7,374 6,380 10,385 8,390 1,395 3154,396 26.212,397 26.212,398 26.212,399 26.212,400 26.212,401 22.503,402 24.826,403 15.146,404 26.737,405 21.758,406 21.758,407 21.758,408 21.758,409 21.758,410 16.029,411 7.234,412 22.65,413 4.452,414 2.462,415 1.425,416 0.681,417 0.537,418 0.479,419 4.415,425 1225,426 4.472,428 110.918,431 187.134,432 2.1,433 53.627,436 0.5,437 0.83,438 0.83,439 0.5,440 0.5,441 0.83,442 1,443 0.71,444 86.5,445 566,446 4.888,447 5.191,448 7.31,449 4.348,450 3.443,451 2.95,452 12.609,453 3.158,454 4.484,455 3.632,456 6.657,457 4.067,458 3.096,459 1.058,460 10.601,461 3.04,462 3.222,463 0.916,464 4.319,465 3.131,466 3.804,467 2.826,468 4.088,469 0.172,470 9.135,471 2.688,472 4.105,473 3.024,474 3.704,475 2.743,476 3.683,478 8.683,479 3.663,480 2.79,481 5.68,482 3.271,483 2.297,484 3.056,486 7.35,487 2.231,488 3.533,489 2.543,490 5.267,491 3.155,492 2.198,493 2.854,495 6.477,496 2.098,497 3.405,498 2.535,499 5.037,500 3.084,501 2.116,502 2.673,504 5.888,505 2.038,506 3.155,507 2.183,508 4.675,509 2.833,510 1.867,511 2.47,513 4.809,514 1.792,515 3.136,516 2.025,517 4.554,518 2.639,519 1.646,520 2.256,522 4.738,523 1.631,524 2.947,525 1.876,526 4.479,527 2.47,528 1.498,529 2.148,531 4.14,532 1.459,533 2.843,534 1.635,535 4.209,536 2.389,537 1.421,538 1.975,540 3.637,541 1.369,542 2.773,543 1.491,544 3.912,545 2.375,546 1.386,547 1.852,548 3.157,549 1.356,550 2.731,551 1.46,552 3.822,553 2.236,554 1.251,555 1.795,556 2.973,557 1.224,558 2.605,559 1.35,560 3.623,561 2.123,562 1.127,563 1.651,564 2.81,565 1.121,566 19.219,567 0.48,568 1.337,569 0.033,570 56,571 31,572 25,573 35.656,574 0.891,575 41.981,576 0.608,577 52.558,578 1.314,579 11.158,580 0.279,581 0.196,582 0.171,583 0.043,585 1.089,586 1.091,587 0.914,588 0.703,589 0.996,590 0.935,591 0.532,592 0.997,593 1.069,594 0.982,595 1.037,596 1.028,597 1.056,598 0.907,599 0.84,600 0.9,601 0.893,602 0.874,603 0.948,604 1.125,605 1.036,606 0.91,607 0.99,608 1.072,609 1.116,610 1.032,611 1.229,612 1.138,613 1.165,614 1.107,615 1.251,616 1.079,617 1.31,618 0.982,619 0.95,620 0.875,621 0.979,622 10,623 0.288,624 5.111,625 3.285,626 3.397,627 2.299,628 1.685,629 0.919,630 0.523,631 0.459,632 25579,633 69922,634 2.042,636 25,639 3,642 1.801,643 1.868,644 3.726,648 114.272,649 1.656,650 3.646,651 4.684,652 5.427,653 5.572,654 5.63,655 3.173,656 4.903,657 5.295,658 3.95,659 3081.14,660 9.35,661 52518,665 421.488,666 1.652,667 5.226,668 0.227,669 0.007,670 0.079,671 0.048,672 0.048,673 0.031,674 0.023,675 0.015,676 0.011,677 0.01,678 0.499,679 0.17,680 0.63,681 0.947,682 224.76,683 0.074,684 -0.043,685 0.159,686 -0.023,687 -0.101,688 0.023,689 0.02,690 0.059,691 0.066,692 0.157,693 -0.041,694 -0.039,695 -0.107,696 -0.086,697 -0.086,698 0.046,699 0.12,700 0.065,701 0.006,702 0.094,703 0.07,704 -0.099,705 0.048,706 -0.047,707 0.105,708 -0.042,709 -0.084,710 -0.115,711 -0.052,712 -0.124,713 -0.078,714 -0.088,715 0.078,716 -0.027,717 -0.129,718 0.083,719 -0.117,720 -0.015,721 -0.021,722 0.045,723 -0.126,724 0.003,725 4.587,726 7.303,727 47.135,728 1.007,729 1.12,730 3.807,731 4.19,732 5.05,733 5.165,734 5.318,735 8.351,736 556.71,737 3.807,738 5.389,739 6.252,740 7.163,741 5.8,744 1,747 1,749 1,750 2,751 14,752 1,756 9,757 28,765 69,767 31,768 4,769 44,771 73,772 31,773 25,774 13,775 1,777 5,778 6,781 1,785 26,786 5,788 3,790 1,792 3,795 1,799 1,800 29,801 7,802 9,803 1,805 4,809 0.8,810 3,818 1,819 4,822 1,833 1,837 4,839 1,841 4,843 1,844 40,845 1,848 1,849 1,853 1,857 1,858 4.3,860 3,863 21.417,864 13.826,865 8.472,866 3.851,868 7.501,869 4.127,870 4.818,871 1,872 68,873 15.153,874 6.884,875 7.923,876 27.996,877 23.36,878 2.423,879 96.917,881 329.591,882 214.733,884 69.458,885 14.96,886 6.046,887 208.688,888 399.049,889 54.535,890 32.808,891 138.713,892 90.826,893 38.546,894 5} {0 CHEMBL20918,1 0.411,2 96.392,3 18.011,4 74.01,5 0.208,6 49.683,7 -0.178,8 3.962,9 1,10 3.962,11 74.01,14 0.624,15 1,16 2,17 1.008,18 0.089,19 0.641,20 0.606,21 0.751,22 1,23 0.35,24 1.534,25 2.138,27 0.024,28 2.132,29 1,31 1,32 7,33 6.668,34 7.098,35 7.572,36 7.98,37 111.352,38 109.575,39 0.032,40 -5.42,41 -5.3,42 -4.95,43 4.194,44 17.589,45 12.482,46 2,47 2,51 0.999,55 1,56 4.156,59 5.411,60 25.145,61 0.18,62 2.063,63 4.063,64 0.152,65 1.815,66 71.247,67 39.6,68 0.675,69 1.552,76 0.618,77 45.3,78 4.48,79 1.56,80 0.701,81 9.755,82 9.382,83 4.126,84 4.126,85 66.166,86 7.514,87 12.245,88 12.771,89 5.032,90 3.883,91 2.9,92 2.84,93 6.004,94 0.845,95 2.9,96 0.483,97 4.127,98 0.111,99 1,100 5.776,101 6.345,102 8.21,103 4,104 27.076,105 12.725,106 12.971,107 10.063,108 11.148,109 12.77,110 11.35,111 10.239,113 14.04,114 15.569,115 6.199,116 9.265,117 4.22,118 4.477,119 7.786,120 8.679,121 9.265,122 5.601,123 9.566,124 10.46,125 1.399,126 5.175,127 0.61,128 5.165,129 0.141,131 4.55,132 1.303,133 0.992,134 1,135 4.787,136 1.532,137 0.83,138 1.456,139 0.178,140 0.282,141 3.882,142 3.922,143 1.799,144 4.832,145 5.081,146 5.198,147 23.294,148 4.918,149 2.235,150 1.501,151 1.718,152 1.271,154 10,155 3,156 2,157 2,158 10,159 4.419,160 0.656,162 4.419,163 4.131,164 4.419,167 8.233,168 0.629,169 11.001,170 11.897,171 9.067,172 1.375,173 0.734,174 0.052,175 4.563,176 4.951,177 4.178,178 1.666,179 9.071,180 1.714,182 0.878,183 0.293,184 6.2,185 30.054,186 96.144,187 24.78,188 6.219,190 279.954,191 28.53,192 1.01,193 1.239,194 1.287,195 7.976,196 4.321,197 1.692,198 12.906,199 5.187,200 26.901,201 124.444,202 8.49,203 4.076,204 4.193,205 3.75,206 3.657,207 5.284,208 3.644,209 4.725,210 4.151,211 4.036,212 5.766,213 4.018,214 4.24,215 6.06,216 4.138,217 5.135,218 4.189,219 4.157,220 6.158,221 4.107,222 4.163,223 4.104,224 4.047,225 4.816,226 5.026,227 4.035,228 4.03,229 6.052,230 3.974,231 4.746,232 4.975,233 3.969,234 3.948,235 5.977,236 3.904,237 4.582,238 4.769,239 3.937,240 3.902,241 5.889,242 3.844,243 0.089,244 0.856,245 8.453,246 4.399,247 10.149,248 5.341,249 0.245,250 1.342,251 16.929,252 7.212,253 21.626,254 0.422,255 39.972,256 0.56,257 1.785,258 79.322,259 0.577,260 1.643,261 10.246,262 0.589,263 1.599,264 9.837,265 72.824,266 0.603,267 1.621,268 26.382,269 9.168,270 83.521,271 11.001,272 0.358,273 1.271,274 19.287,275 7.688,276 47.168,277 9.612,278 52,279 51,280 0.277,281 0.626,282 0.748,283 0.857,284 0.869,285 0.869,286 3.502,288 1,291 2,301 10,302 3,304 1,307 1,311 2,315 1,320 6,323 2,324 2,325 15,329 8,332 5,333 11,336 1,337 6,340 1,341 2,342 6,345 10,349 8,352 8,355 1,356 1,358 6,362 6,367 2,370 8,373 1,374 4,380 10,384 1,385 1,388 1,390 1,395 1842,396 20.963,397 20.963,398 20.963,399 20.963,400 20.963,401 18.153,402 23.288,403 11.952,404 21.416,405 17.222,406 17.222,407 17.222,408 17.222,409 17.222,410 12.81,411 5.667,412 18.014,413 4.036,414 1.905,415 1.16,416 0.496,417 0.42,418 0.42,419 4.191,421 1,423 1,424 1,425 885,426 3.873,428 93.423,431 144.35,432 1.975,433 38.231,436 0.75,437 1,438 1,439 0.6,441 1,442 1,443 0.76,444 69.333,445 413,446 4.56,447 3.632,448 6.707,449 4.147,450 3.181,451 1.058,452 10.9,453 3.073,454 4.378,455 3.258,456 6.331,457 3.956,458 2.991,459 0.954,460 9.455,461 2.892,462 3.121,463 0.2,464 3.966,465 3.03,466 3.612,467 2.672,468 3.309,470 8.437,471 2.509,472 3.712,473 2.936,474 3.292,475 2.331,476 3.153,478 7.198,479 3.524,480 2.612,481 5.024,482 3.121,483 2.152,484 2.796,486 5.952,487 2.076,488 3.403,489 2.307,490 4.936,491 2.932,492 2.025,493 2.73,495 5.704,496 1.745,497 3.118,498 2.044,499 4.848,500 2.777,501 1.826,502 2.427,504 5.065,505 1.72,506 3.089,507 1.877,508 4.438,509 2.618,510 1.618,511 2.218,513 4.387,514 1.618,515 2.844,516 1.618,517 4.346,518 2.402,519 1.459,520 1.976,522 3.9,523 1.36,524 2.677,525 1.604,526 4.114,527 2.19,528 1.202,529 1.712,531 3.33,532 1.178,533 2.31,534 1.213,535 3.732,536 1.829,537 0.848,538 1.193,540 2.342,541 0.828,542 2.184,543 0.965,544 3.275,545 1.682,546 0.704,547 1.026,548 1.693,549 0.678,550 2.171,551 0.772,552 3.264,553 1.631,554 0.672,555 0.929,556 1.59,557 0.641,558 1.478,559 0.667,560 2.815,561 1.044,562 0.098,563 0.126,564 0.232,565 0.09,566 15.333,567 0.479,568 1.035,569 0.032,570 44,571 23.5,572 20.5,573 25.674,574 0.802,575 33.267,576 0.628,577 37.488,578 1.171,579 9.004,580 0.281,581 0.194,582 0.211,585 1.081,586 0.913,587 0.85,588 0.697,589 1.021,590 0.801,591 0.537,592 0.978,593 1.137,594 1.015,595 1.094,596 0.931,597 1.073,598 1.169,599 0.917,600 0.893,601 1.234,602 0.92,603 0.866,604 1.055,605 1.049,606 0.873,607 1.011,608 1,609 0.963,610 0.979,611 1.485,612 1.11,613 0.814,614 0.829,615 1.572,616 0.845,617 0.881,618 1.082,619 0.844,620 1.079,621 1.079,622 8,623 0.235,624 4.444,625 2.41,626 2.66,627 1.142,628 0.885,629 0.695,630 0.352,631 0.37,632 14090,633 43215,634 2.026,636 16,639 3,642 1.745,643 1.846,644 3.632,648 89.692,649 1.692,650 3.823,651 4.568,652 5.232,653 5.308,654 5.308,655 3.118,656 4.688,657 4.969,658 3.804,659 1886.73,660 8.692,661 27476.5,665 303.58,666 1.538,667 4.903,668 0.229,669 0.008,670 0.087,671 0.045,672 0.054,673 0.024,674 0.021,675 0.017,676 0.01,677 0.012,678 0.507,679 0.17,680 1,681 0.948,682 168.479,683 -0.013,684 -0.047,685 0.02,686 -0.005,687 -0.091,688 0.015,689 -0.013,690 0.132,691 0.118,692 0.063,693 -0.034,694 -0.082,695 -0.153,696 -0.161,697 -0.042,698 -0.122,699 -0.041,700 0.035,701 -0.114,702 0.014,703 0.172,704 -0.055,705 0.051,706 -0.077,707 0.233,708 -0.043,709 -0.102,710 0.008,711 -0.086,712 -0.005,713 -0.131,714 -0.028,715 -0.117,716 0.145,717 0.021,718 -0.141,719 0.113,720 -0.097,721 -0.029,722 -0.131,723 0.112,724 -0.136,725 2.284,726 6.623,727 34.445,728 1.012,729 1.127,730 3.584,731 3.951,732 4.718,733 4.779,734 4.92,735 7.415,736 449.95,737 3.584,738 5.153,739 6.014,740 6.907,741 9.4,744 1,747 1,748 1,749 1,750 2,751 10,752 1,756 7,757 22,765 53,767 24,768 3,769 35,771 56,772 24,773 19,774 9,775 2,777 4,778 5,779 1,781 1,785 21,786 3,788 2,791 1,792 1,795 2,799 1,800 21,801 6,802 8,803 1,805 5,806 1,809 0.75,810 1,818 1,819 3,822 1,833 1,837 3,841 3,842 1,843 1,844 32,849 1,853 1,857 2,858 1.9,860 1,863 17.333,864 10.636,865 6.861,866 2.941,868 6.006,869 3.892,870 4.557,871 0.889,872 53,873 11.848,874 5.133,875 7.936,876 22.009,877 17.889,878 2.436,879 77.944,880 1,881 223.651,882 159.393,883 39.149,884 25.145,885 14.96,887 159.393,888 287.945,889 86.207,890 25.618,891 94.762,892 48.841,893 65.796,894 5} {0 CHEMBL20934,1 0.388,2 94.492,3 53.014,4 72.94,5 0.763,6 50.908,7 -0.031,8 4.087,9 1,10 4.087,11 72.94,14 0.585,15 1,16 2,17 1.046,18 0.082,19 0.621,20 0.685,21 0.914,22 1,23 0.356,24 1.246,25 2.143,27 -0.061,28 2.139,29 1,31 2,32 9,33 6.857,34 7.295,35 7.762,36 8.166,37 124.413,38 122.636,39 0.032,40 -5.94,41 -5.8,42 -5.39,43 4.712,44 22.2,45 14.022,46 3,47 3,51 1.085,56 4.163,59 5.46,60 25.145,61 0.201,62 2.081,63 4.064,64 -0.006,65 1.903,66 69.348,67 38.6,68 0.681,69 1.526,70 1,71 1,72 1,73 3,74 1,75 5.806,76 0.582,77 49.1,78 5.55,79 1.655,80 0.701,81 10.959,82 10.709,83 4.125,84 4.125,85 66.372,86 7.649,87 12.408,88 12.929,89 5.168,90 3.895,91 2.905,92 2.871,93 6.048,94 1.133,95 2.905,96 0.416,97 4.133,98 0.111,99 1,100 5.963,101 6.542,102 8.372,103 4,104 29.068,105 13.549,106 14.277,107 10.211,108 11.284,109 12.931,110 11.506,111 11.424,113 14.197,114 15.74,115 6.248,116 9.386,117 4.357,118 4.654,119 7.912,120 8.812,121 9.386,122 5.829,123 9.707,124 10.608,125 1.445,126 5.328,127 0.721,128 5.347,129 0.126,131 4.409,132 1.402,133 1.124,134 1,135 4.899,136 1.514,137 0.909,138 1.474,139 0.154,140 0.244,141 3.902,142 3.942,143 1.898,144 4.974,145 5.247,146 5.352,147 25.059,148 4.971,149 2.34,150 1.533,151 1.722,152 1.277,154 18,155 6,156 5,157 3,158 11,159 4.466,160 0.771,162 4.466,163 4.103,164 4.466,165 3,167 8.335,168 0.718,169 12.89,170 12.827,171 9.998,172 1.421,173 0.8,174 -0.104,175 4.637,176 5.076,177 4.278,178 1.99,179 10.643,180 1.724,182 0.853,183 0.284,184 6.345,185 28.179,186 90.61,187 24.358,188 6.735,190 425.123,191 31.2,192 1.067,193 1.247,194 1.247,196 4.345,197 1.575,198 13.229,199 5.359,200 28.718,201 132.636,202 8.22,203 4.154,204 4.267,205 3.801,206 3.765,207 5.375,208 3.755,209 4.778,210 4.185,211 4.15,212 5.862,213 4.13,214 4.299,215 6.145,216 4.245,217 5.16,218 4.297,219 4.269,220 6.264,221 4.238,222 4.296,223 4.234,224 4.207,225 4.972,226 5.18,227 4.216,228 4.146,229 6.37,230 4.122,231 4.882,232 5.11,233 4.068,234 4.055,235 6.197,236 4.02,237 4.693,238 4.89,239 3.938,240 3.969,241 5.958,242 3.924,243 0.092,244 0.948,245 9.272,246 4.928,247 12.928,248 5.757,249 0.164,250 1.514,251 16.702,252 8.256,253 25.119,254 0.49,255 50.079,256 0.513,257 2.112,258 70.9,259 0.483,260 2.094,261 11.952,262 0.818,263 2.135,264 11.166,265 125.992,266 0.726,267 2.03,268 30.061,269 10.704,270 117.801,271 12.275,272 0.347,273 1.557,274 21.958,275 9.014,276 52.221,277 10.594,278 27,279 56,280 0.252,281 0.56,282 0.709,283 0.858,284 0.892,285 0.903,286 3.589,288 1,292 1,301 14,302 5,304 1,307 1,311 1,315 1,320 4,323 1,324 2,325 23,327 1,329 5,332 5,333 19,335 2,336 1,337 5,340 1,341 4,342 10,345 9,349 8,352 9,358 7,360 1,362 7,367 4,370 7,374 6,377 1,379 1,380 10,385 6,390 1,395 2222,396 23.748,397 23.748,398 23.748,399 23.748,400 23.748,401 20.288,402 21.401,403 13.786,404 23.995,405 19.191,406 19.191,407 19.191,408 19.191,409 19.191,410 13.927,411 6.456,412 19.64,413 4.258,414 2.333,415 1.405,416 0.469,417 0.259,418 0.189,419 4.293,424 1,425 1019,426 3.317,428 98.761,431 158.781,432 2.02,433 46.565,436 0.75,437 0.67,438 1,439 0.6,441 1,442 1,443 0.72,444 76,445 463,446 4.611,447 3.641,448 6.804,449 4.194,450 3.231,451 1.058,452 11.231,453 3.11,454 4.424,455 3.298,456 6.516,457 4.048,458 3.057,459 0.522,460 10.236,461 3.031,462 3.185,464 4.101,465 2.987,466 3.696,467 2.732,468 3.681,470 8.678,471 2.621,472 3.808,473 2.792,474 3.387,475 2.413,476 3.287,478 7.799,479 3.55,480 2.602,481 5.199,482 3.158,483 2.176,484 2.856,486 6.232,487 2.127,488 3.368,489 2.204,490 5.077,491 2.989,492 2.002,493 2.663,495 5.856,496 1.97,497 3.236,498 2.159,499 4.799,500 2.773,501 1.804,502 2.561,504 5.185,505 1.741,506 2.948,507 1.876,508 4.49,509 2.492,510 1.512,511 2.148,513 4.234,514 1.488,515 2.917,516 1.635,517 4.234,518 2.478,519 1.493,520 2.086,522 3.711,523 1.463,524 2.86,525 1.597,526 3.997,527 2.398,528 1.423,529 1.998,531 3.321,532 1.373,533 2.791,534 1.433,535 3.814,536 2.322,537 1.349,538 1.895,540 2.994,541 1.299,542 2.614,543 1.302,544 3.618,545 2.138,546 1.144,547 1.667,548 2.818,549 1.136,550 2.383,551 1.168,552 3.598,553 1.893,554 0.905,555 1.283,556 2.479,557 0.886,558 2.176,559 0.757,560 3.531,561 1.676,562 0.685,563 1.013,564 1.881,565 0.677,566 16.505,567 0.472,568 0.904,569 0.026,570 49.75,571 28,572 21.75,573 27.532,574 0.787,575 35.695,576 0.626,577 42.757,578 1.222,579 10.205,580 0.292,581 0.192,582 0.109,585 0.861,586 0.852,587 0.802,588 0.614,589 1.044,590 0.999,591 0.577,592 0.846,593 0.962,594 0.901,595 0.974,596 0.869,597 0.957,598 1.074,599 1,600 1.05,601 1.057,602 1.015,603 1.067,604 1.243,605 1.121,606 1.051,607 1.014,608 1.098,609 0.964,610 0.958,611 1.593,612 1.098,613 1.139,614 0.867,615 1.562,616 0.881,617 1.177,618 1.082,619 1.076,620 1.081,621 1.058,622 7,623 0.222,624 4.444,625 2.66,626 2.717,627 1.549,628 0.967,629 0.711,630 0.384,631 0.319,632 18844,633 52211,634 2.106,636 16,639 3,642 1.767,643 1.963,644 3.668,648 89.761,649 1.575,650 3.5,651 4.428,652 5.364,653 5.574,654 5.644,655 3.111,656 5.015,657 5.102,658 3.861,659 2297.21,660 8.955,661 35649.8,665 332.475,666 1.438,667 5.057,668 0.179,669 0.007,670 0.079,671 0.044,672 0.047,673 0.027,674 0.019,675 0.016,676 0.01,677 0.009,678 0.437,679 0.17,680 0.63,681 0.694,682 189.284,683 -0.018,684 0.066,685 0.023,686 0.075,687 -0.077,688 0.064,689 -0.124,690 0.064,691 -0.054,692 0.015,693 0.061,694 0.032,695 -0.004,696 -0.022,697 -0.018,698 -0.021,699 -0.051,700 -0.096,701 -0.026,702 -0.085,703 0.038,704 -0.22,705 0.072,706 -0.143,707 0.089,708 -0.055,709 -0.018,710 -0.019,711 -0.048,712 -0.004,713 -0.026,714 -0.028,715 -0.132,716 0.14,717 -0.049,718 -0.115,719 0.08,720 -0.066,721 -0.103,722 -0.105,723 -0.057,724 -0.101,725 2.271,726 6.986,727 38.242,728 1.01,729 1.123,730 3.689,731 4.043,732 4.905,733 4.963,734 5.094,735 7.778,736 468.54,737 3.689,738 5.252,739 6.125,740 7.022,741 7,742 1,747 1,749 1,750 2,751 14,752 1,756 9,757 28,765 57,767 29,768 4,769 39,771 61,772 28,773 25,774 13,775 1,777 5,778 6,781 2,785 26,786 2,788 1,792 1,795 1,799 2,800 22,801 6,802 7,805 4,809 0.8,810 1,818 1,819 4,822 1,831 1,837 4,841 1,843 2,844 35,848 1,849 1,857 2,858 1.8,860 1,863 17.833,864 10.602,865 7.639,866 3.289,868 6.063,869 4.007,870 4.68,871 0.889,872 60,873 13.052,874 5.802,875 7.957,876 24.22,877 20.128,878 2.457,879 86,881 223.651,882 192.275,884 25.145,885 29.92,887 192.275,888 248.796,889 99.268,890 8.825,891 132.667,892 46.513,893 42.992,894 5} {0 CHEMBL21052,1 0.409,2 81.505,3 22.222,4 62.52,5 -0.352,6 18.011,7 -0.088,8 3.987,9 1,10 3.987,11 62.52,14 0.576,15 1,16 2,17 1.036,18 0.069,19 0.659,20 0.656,21 0.822,22 1,23 0.357,24 1.251,25 2.143,27 -0.025,28 2.139,29 1,31 2,32 7,33 6.744,34 7.168,35 7.627,36 8.02,37 111.425,38 109.649,39 0.006,40 -5.53,41 -5.4,42 -5.04,43 4.296,44 18.453,45 13.019,46 1,47 1,51 1.051,56 4.161,59 5.481,60 25.145,61 0.198,62 2.047,63 4.061,64 0.086,65 1.788,66 56.36,67 38.9,68 0.673,69 1.55,76 0.52,77 46.3,78 4.717,79 1.568,80 0.689,81 10.359,82 10.097,83 4.112,84 4.112,85 55.491,86 7.553,87 12.381,88 12.902,89 5.057,90 3.89,91 2.904,92 2.858,93 6.041,94 0.865,95 2.904,96 0.431,97 4.131,98 0.11,99 1,100 5.852,101 6.403,102 8.206,103 4,104 26.127,105 12.066,106 12.355,107 10.11,108 11.204,109 12.83,110 11.478,111 10.062,113 14.109,114 15.641,115 6.247,116 9.384,117 4.317,118 4.615,119 7.877,120 8.779,121 9.384,122 5.827,123 9.676,124 10.579,125 1.419,126 5.233,127 0.703,128 5.288,129 0.156,131 4.007,132 1.284,133 1.074,134 1,135 4.848,136 1.532,137 0.889,138 1.471,139 0.158,140 0.25,141 3.891,142 3.936,143 1.771,144 4.865,145 5.198,146 5.288,147 23.922,148 4.915,149 2.33,150 1.497,151 1.723,152 1.278,154 11,155 2,156 2,157 2,158 9,159 4.466,160 0.788,162 4.466,163 4.101,164 4.466,167 8.269,168 0.595,169 11.444,170 11.689,171 9.294,172 1.371,173 0.712,174 -0.016,175 4.631,176 5.031,177 4.174,178 1.928,179 9.448,180 1.726,182 0.854,183 0.285,184 6.269,185 27.826,186 89.329,187 26.217,188 6.622,190 280.684,191 28.068,192 1.062,193 1.245,194 1.25,196 4.336,197 1.645,198 12.424,199 4.752,200 22.583,201 122.783,202 8.25,203 4.113,204 4.228,205 3.768,206 3.678,207 5.304,208 3.68,209 4.795,210 4.165,211 4.065,212 5.83,213 4.063,214 4.236,215 6.103,216 4.153,217 5.119,218 4.223,219 4.147,220 6.2,221 4.13,222 4.22,223 4.105,224 4.09,225 4.869,226 5.074,227 4.142,228 4.036,229 6.269,230 4.019,231 4.795,232 5.02,233 3.971,234 3.954,235 6.087,236 3.93,237 4.597,238 4.785,239 3.894,240 3.894,241 5.871,242 3.854,243 0.099,244 0.966,245 8.811,246 4.668,247 9.542,248 5.494,249 0.289,250 1.56,251 17.707,252 7.549,253 25.603,254 0.563,255 49.145,256 0.636,257 2,258 73.42,259 0.64,260 1.941,261 10.295,262 0.841,263 1.913,264 10.036,265 115.33,266 0.786,267 1.836,268 27.829,269 9.454,270 113.438,271 10.411,272 0.371,273 1.402,274 18.863,275 7.694,276 37.113,277 9.372,278 26,279 54,280 0.267,281 0.612,282 0.765,283 0.865,284 0.877,285 0.889,286 3.532,288 1,291 1,292 2,301 10,302 3,304 1,307 1,311 2,315 1,319 1,320 6,323 1,324 1,325 13,329 9,332 3,333 9,336 1,337 7,340 1,341 1,342 3,345 9,349 4,352 9,355 2,358 6,362 6,367 2,370 7,373 2,374 3,380 9,384 2,385 3,390 1,395 1921,396 22.17,397 22.17,398 22.17,399 22.17,400 22.17,401 19.202,402 23.352,403 12.765,404 22.576,405 18.253,406 18.253,407 18.253,408 18.253,409 18.253,410 13.684,411 6.057,412 18.95,413 4.11,414 1.994,415 1.051,416 0.435,417 0.361,418 0.287,419 4.235,423 1,424 1,425 909,426 3.162,428 191.855,431 147.713,432 1.917,433 45.074,436 0.75,437 1,438 1,439 0.6,440 0.5,441 1,442 1,443 0.84,444 72.5,445 410,446 4.611,447 3.642,448 6.804,449 4.193,450 3.231,451 1.058,452 11.231,453 3.109,454 4.391,455 3.364,456 6.478,457 4.008,458 3.052,459 1.032,460 10.051,461 2.923,462 3.288,463 0.521,464 4.045,465 3.07,466 3.669,467 2.725,468 3.426,470 8.64,471 2.561,472 3.804,473 2.793,474 3.383,475 2.412,476 3.28,478 7.792,479 3.53,480 2.602,481 5.126,482 3.143,483 2.166,484 2.804,486 6.078,487 2.105,488 3.241,489 2.159,490 5.019,491 2.909,492 1.946,493 2.563,495 5.641,496 1.867,497 3.208,498 2.136,499 4.799,500 2.772,501 1.803,502 2.387,504 5.183,505 1.74,506 2.947,507 1.876,508 4.488,509 2.478,510 1.508,511 2.146,513 4.218,514 1.463,515 2.86,516 1.635,517 4.214,518 2.398,519 1.423,520 1.997,522 3.688,523 1.372,524 2.788,525 1.615,526 3.821,527 2.321,528 1.348,529 1.888,531 2.994,532 1.298,533 2.464,534 1.433,535 3.795,536 2.058,537 1.144,538 1.36,540 2.765,541 1.044,542 2.383,543 1.302,544 3.618,545 1.94,546 0.97,547 1.277,548 2.507,549 0.935,550 2.176,551 1.138,552 3.531,553 1.81,554 0.836,555 1.025,556 2.153,557 0.81,558 2.029,559 0.752,560 3.399,561 1.673,562 0.682,563 0.978,564 1.876,565 0.674,566 15.405,567 0.467,568 0.942,569 0.029,570 45.25,571 23.5,572 21.75,573 26.507,574 0.803,575 34.395,576 0.637,577 38.302,578 1.161,579 9.28,580 0.281,581 0.201,582 0.124,585 1.043,586 0.994,587 0.88,588 0.689,589 1.021,590 0.907,591 0.547,592 0.913,593 1.02,594 0.962,595 1.02,596 0.903,597 1.003,598 1.141,599 0.999,600 0.97,601 1.09,602 0.942,603 1.026,604 1.179,605 1.115,606 1.083,607 1.008,608 1.031,609 0.976,610 0.955,611 1.796,612 1.138,613 1.253,614 0.846,615 1.843,616 0.884,617 0.891,618 1.032,619 1.02,620 1.116,621 1.103,622 7,623 0.206,624 4.444,625 2.535,626 2.625,627 1.417,628 0.886,629 0.649,630 0.369,631 0.295,632 16119,633 44742,634 2.112,636 17,639 3,642 1.753,643 1.96,644 3.58,648 88.819,649 1.645,650 3.761,651 4.704,652 5.32,653 5.394,654 5.468,655 3.063,656 4.863,657 5.016,658 3.781,659 1996.43,660 8.787,661 29461.7,663 1,665 310.764,666 1.459,667 4.969,668 0.189,669 0.007,670 0.082,671 0.046,672 0.05,673 0.027,674 0.019,675 0.016,676 0.01,677 0.009,678 0.455,679 0.17,680 0.75,681 0.565,682 174.733,683 -0.003,684 -0.083,685 0.048,686 -0.034,687 -0.043,688 0.005,689 -0.079,690 0.113,691 0.033,692 0.034,693 0.014,694 -0.007,695 -0.067,696 -0.071,697 -0.03,698 -0.066,699 -0.029,700 -0.022,701 -0.031,702 -0.012,703 0.109,704 -0.128,705 0.085,706 -0.124,707 0.126,708 -0.052,709 0.035,710 -0.001,711 0.002,712 -0.001,713 0.01,714 -0.012,715 -0.273,716 0.151,717 -0.167,718 -0.25,719 0.065,720 -0.108,721 -0.112,722 -0.152,723 0.015,724 -0.155,725 2.259,726 6.905,727 33.954,728 1.015,729 1.132,730 3.638,731 4.007,732 4.828,733 4.913,734 5.043,735 7.368,736 445.51,737 3.638,738 5.209,739 6.084,740 6.986,741 9.3,744 1,747 1,748 1,749 1,750 2,751 10,752 1,756 7,757 22,765 54,767 24,768 3,769 37,771 58,772 25,773 19,774 9,775 2,777 5,778 6,781 1,785 21,786 4,788 2,792 1,794 1,795 2,799 2,800 21,801 7,802 8,805 5,806 1,809 0.8,810 1,818 2,819 3,822 1,833 1,837 4,841 2,843 2,844 33,848 2,849 1,853 1,857 2,858 1.9,860 1,863 16.833,864 10.586,865 7.056,866 3.185,868 5.432,869 3.932,870 4.598,871 1,872 55,873 12.327,874 5.501,875 7.949,876 22.925,877 19.102,878 2.449,879 80.833,880 1,881 235.422,882 160.829,884 25.145,885 29.92,887 160.829,888 260.567,889 86.28,890 17.222,891 94.762,892 48.841,893 56.53,894 5} {0 CHEMBL21140,1 0.423,2 96.392,3 18.011,4 74.01,5 0.208,6 49.683,7 -0.152,8 3.962,9 1,10 3.962,11 74.01,14 0.598,15 1,16 2,17 1.01,18 0.089,19 0.641,20 0.682,21 0.783,22 1,23 0.354,24 1.223,25 2.143,27 -0.011,28 2.139,29 1,31 2,32 7,33 6.693,34 7.104,35 7.556,36 7.955,37 126.312,38 124.535,39 0.02,40 -5.32,41 -5.21,42 -4.87,43 4.091,44 16.739,45 12.501,46 2,47 2,51 1.02,55 1,56 4.16,59 5.462,60 25.145,61 0.185,62 2.063,63 4.06,64 0.142,65 1.817,66 71.247,67 39.6,68 0.667,69 1.551,76 0.585,77 45.3,78 4.52,79 1.566,80 0.683,81 9.706,82 9.39,83 4.111,84 4.111,85 66.166,86 7.519,87 12.288,88 12.81,89 5.047,90 3.878,91 2.893,92 2.839,93 6.011,94 0.796,95 2.893,96 0.504,97 4.13,98 0.11,99 1,100 5.79,101 6.36,102 8.145,103 4,104 26.473,105 12.287,106 12.273,107 10.081,108 11.181,109 12.804,110 11.387,111 9.972,113 14.087,114 15.619,115 6.242,116 9.334,117 4.234,118 4.5,119 7.8,120 8.698,121 9.334,122 5.823,123 9.591,124 10.491,125 1.36,126 5.184,127 0.66,128 5.153,129 0.15,131 4.283,132 1.319,133 1.049,134 1,135 4.794,136 1.528,137 0.866,138 1.469,139 0.184,140 0.289,141 3.88,142 3.922,143 1.8,144 4.848,145 5.075,146 5.147,147 22.041,148 4.93,149 2.319,150 1.501,151 1.718,152 1.28,154 11,155 2,156 2,157 2,158 9,159 4.466,160 0.656,162 4.466,163 4.1,164 4.466,167 8.251,168 0.629,169 10.786,170 11.221,171 8.996,172 1.375,173 0.734,174 -0.003,175 4.567,176 4.963,177 4.138,178 1.868,179 8.963,180 1.721,182 0.846,183 0.282,184 6.301,185 29.395,186 104.775,187 23.372,188 6.09,190 278.466,191 27.655,192 1.013,193 1.239,194 1.284,195 7.956,196 4.313,197 1.655,198 12.313,199 4.728,200 22.351,201 119.856,202 8.179,203 4.079,204 4.199,205 3.717,206 3.633,207 5.317,208 3.633,209 4.732,210 4.107,211 4.003,212 5.806,213 4.002,214 4.221,215 6.122,216 4.123,217 5.147,218 4.195,219 4.121,220 6.257,221 4.102,222 4.188,223 4.064,224 4.05,225 4.839,226 5.045,227 4.099,228 3.998,229 6.268,230 3.981,231 4.768,232 4.992,233 3.946,234 3.934,235 6.075,236 3.909,237 4.585,238 4.776,239 3.872,240 3.871,241 5.912,242 3.83,243 0.107,244 0.941,245 8.847,246 4.537,247 11.324,248 5.385,249 0.278,250 1.476,251 17.025,252 7.241,253 24.519,254 0.515,255 44.013,256 0.685,257 1.99,258 96.261,259 0.652,260 1.894,261 10.068,262 0.862,263 1.836,264 9.602,265 117.617,266 0.76,267 1.765,268 26.989,269 9.088,270 115.82,271 10.156,272 0.368,273 1.381,274 19.024,275 7.687,276 47.368,277 9.499,278 52,279 51,280 0.271,281 0.613,282 0.735,283 0.838,284 0.85,285 0.863,286 3.502,288 1,291 2,301 10,302 3,304 1,307 1,311 2,315 1,320 5,323 2,324 2,325 13,329 7,332 5,333 9,336 1,337 6,340 1,341 2,342 3,345 9,349 4,352 9,355 1,356 1,358 6,362 6,367 2,370 7,373 1,374 3,380 9,384 1,385 2,388 1,390 2,395 1802,396 21.016,397 21.016,398 21.016,399 21.016,400 21.016,401 18.177,402 21.643,403 12.032,404 21.381,405 17.223,406 17.223,407 17.223,408 17.223,409 17.223,410 12.795,411 5.691,412 17.85,413 4.073,414 1.981,415 1.236,416 0.609,417 0.533,418 0.458,419 4.191,423 1,424 1,425 846,426 3.873,428 91.435,431 144.35,432 1.852,433 47.365,436 1,437 1,438 1,439 0.6,441 1,442 1,443 0.8,444 70.5,445 394,446 4.61,447 3.641,448 6.804,449 4.193,450 3.231,451 1.058,452 11.231,453 3.109,454 4.37,455 3.303,456 6.334,457 3.962,458 2.998,459 0.954,460 9.49,461 2.899,462 3.239,463 0.2,464 3.969,465 3.024,466 3.613,467 2.669,468 3.329,470 8.461,471 2.514,472 3.799,473 2.792,474 3.377,475 2.407,476 3.259,478 7.766,479 3.52,480 2.602,481 5.106,482 3.129,483 2.151,484 2.792,486 6.008,487 2.092,488 3.237,489 2.159,490 4.848,491 2.794,492 1.842,493 2.562,495 5.199,496 1.75,497 3.091,498 2.043,499 4.798,500 2.759,501 1.792,502 2.224,504 5.051,505 1.722,506 2.945,507 1.876,508 4.485,509 2.476,510 1.506,511 2.143,513 4.193,514 1.461,515 2.859,516 1.635,517 4.2,518 2.397,519 1.423,520 1.997,522 3.671,523 1.371,524 2.787,525 1.433,526 3.815,527 2.321,528 1.347,529 1.885,531 2.994,532 1.298,533 2.39,534 1.302,535 3.618,536 1.917,537 0.94,538 1.298,540 2.542,541 0.91,542 2.185,543 1.213,544 3.532,545 1.688,546 0.718,547 1.021,548 1.889,549 0.693,550 2.167,551 0.752,552 3.264,553 1.629,554 0.662,555 0.927,556 1.589,557 0.638,558 1.478,559 0.665,560 2.814,561 1.044,562 0.098,563 0.126,564 0.232,565 0.09,566 14.905,567 0.466,568 1.018,569 0.032,570 44,571 23.5,572 20.5,573 25.146,574 0.786,575 33.695,576 0.636,577 38.708,578 1.21,579 9.15,580 0.286,581 0.19,582 0.188,585 1.023,586 0.985,587 0.883,588 0.677,589 1.001,590 0.877,591 0.552,592 0.914,593 1.105,594 0.963,595 1.101,596 0.929,597 1.059,598 1.141,599 1,600 0.931,601 1.18,602 0.915,603 1.022,604 1.178,605 1.1,606 1.022,607 0.985,608 1.057,609 0.953,610 0.948,611 1.729,612 1.112,613 1.237,614 0.846,615 1.692,616 0.887,617 0.865,618 1.039,619 0.995,620 1.126,621 1.102,622 7.5,623 0.239,624 4.444,625 2.535,626 2.695,627 1.445,628 0.846,629 0.671,630 0.376,631 0.295,632 13722,633 40655,634 2.026,636 16,639 3,642 1.746,643 1.846,644 3.569,648 87.692,649 1.655,650 3.747,651 4.492,652 5.119,653 5.195,654 5.27,655 3.058,656 4.789,657 4.97,658 3.746,659 1858.12,660 8.701,661 26771.6,663 1,665 303.58,666 1.538,667 4.903,668 0.214,669 0.009,670 0.087,671 0.047,672 0.053,673 0.029,674 0.019,675 0.017,676 0.01,677 0.009,678 0.494,679 0.17,680 1,681 0.948,682 167.644,683 -0.016,684 -0.049,685 0.033,686 -0.009,687 -0.076,688 0.016,689 -0.05,690 0.16,691 0.083,692 0.042,693 0.02,694 -0.061,695 -0.094,696 -0.142,697 -0.04,698 -0.075,699 -0.015,700 0.008,701 -0.085,702 0.018,703 0.114,704 -0.131,705 0.117,706 -0.108,707 0.147,708 -0.023,709 0.014,710 0.033,711 -0.027,712 0.02,713 -0.002,714 -0.012,715 -0.264,716 0.153,717 -0.171,718 -0.238,719 0.058,720 -0.119,721 -0.087,722 -0.153,723 0.058,724 -0.144,725 2.345,726 6.858,727 32.539,728 1.015,729 1.134,730 3.584,731 3.951,732 4.745,733 4.82,734 4.934,735 7.186,736 433.5,737 3.584,738 5.153,739 6.019,740 6.915,741 9.4,744 1,747 1,748 1,749 1,750 2,751 10,752 1,756 7,757 22,765 53,767 24,768 3,769 35,771 56,772 24,773 19,774 9,775 2,777 4,778 5,781 1,785 21,786 3,788 2,791 1,792 1,795 2,799 2,800 21,801 7,802 8,805 5,806 1,809 0.75,810 1,818 1,819 3,822 1,833 1,837 3,841 3,843 2,844 32,849 1,853 1,857 2,858 1.9,860 1,863 17.333,864 10.636,865 6.889,866 2.948,868 5.771,869 3.892,870 4.557,871 1,872 54,873 11.931,874 5.261,875 8.057,876 21.869,877 17.786,878 2.557,879 81.833,880 1,881 223.651,882 165.014,884 25.145,885 29.92,887 165.014,888 248.796,889 101.167,890 25.618,891 94.762,892 48.841,893 71.417,894 5} {0 CHEMBL265315,1 0.283,2 186.902,3 139.56,4 139.83,5 4.227,6 116.702,7 -0.049,8 2.958,10 2.958,11 139.83,12 1,13 2,14 0.85,17 0.926,18 0.148,19 0.629,20 0.791,21 1.177,23 0.318,25 2.056,27 -0.087,28 2.021,29 3,30 5,32 1,33 4.73,34 4.842,35 5.048,36 5.103,37 186.902,38 186.902,39 0.123,40 -2.34,41 -2.37,42 -2.33,43 1.11,44 1.232,45 7.903,46 7,47 7,51 1.061,56 4.019,59 5.242,60 168.001,61 0.162,62 1.693,63 3.873,64 -0.117,65 1.853,66 136.612,67 51.7,68 0.587,69 1.455,70 3,71 3,72 3,73 4,74 3,75 16.76,76 0.774,77 33.3,78 1.1,79 1.162,80 0.628,81 9.859,82 9.629,83 3.37,84 3.37,85 156.346,86 6.578,87 11.664,88 12.217,89 5.324,90 3.465,91 2.493,92 2.427,93 5.275,94 0.974,95 2.493,96 0.657,97 3.974,98 0.127,100 4.631,101 4.923,102 5.05,104 43.158,105 17.171,106 16.794,107 8.725,108 9.429,109 11.004,110 10.804,111 11.243,112 8,113 11.879,114 13.352,115 5.427,116 7.139,117 3.871,118 4.043,119 7.409,120 8.258,121 7.139,122 4.808,123 9.099,124 9.954,125 1.03,126 4.327,127 0.962,128 4.111,129 0.071,130 3,131 7.59,132 1.049,133 0.907,134 1,135 5.034,136 1.44,137 1.071,138 1.387,139 0.247,140 0.394,141 3.76,142 3.827,143 1.836,144 5.085,145 4.159,146 4.06,147 38.667,148 5.085,149 2.009,150 1.466,151 1.721,152 1.206,154 9,155 6,156 2,157 5,158 5,159 3.49,160 0.379,162 3.49,163 3.91,164 3.49,165 6,166 1,167 6.95,168 0.2,169 16.837,170 18.357,171 13.277,172 0.991,173 0.362,174 0.024,175 4.714,176 5.288,177 4.154,178 1.526,179 10.724,180 1.725,181 -1.379,182 1.047,183 0.349,184 6.283,185 42.706,186 147.571,187 22.213,188 8.332,190 110.407,191 46.041,192 0.931,193 1.199,194 1.199,196 3.759,197 1.615,198 12.897,199 0.837,200 0.701,201 113.865,202 7.05,203 4.155,204 4.309,205 3.637,206 3.616,207 5.227,208 3.578,209 4.918,210 3.95,211 4.014,212 5.741,213 3.928,214 4.037,215 6.046,216 4.042,217 5.336,218 4.06,219 4.151,220 6.134,221 4.049,222 4.102,223 4.153,224 4.049,225 5.127,226 5.403,227 4.045,228 4.17,229 6.132,230 4.035,231 5.065,232 5.33,233 4.027,234 4.151,235 6.063,236 4.01,237 5.014,238 5.28,239 3.979,240 4.085,241 6.066,242 3.937,243 0.071,244 0.871,245 13.909,246 4.931,247 17.162,248 7.51,249 0.322,250 1.314,251 27.023,252 8.855,253 44.721,254 0.595,255 79.966,256 0.531,257 1.483,258 90.366,259 0.809,260 1.507,261 10.902,262 0.691,263 1.516,264 11.601,265 106.107,266 0.585,267 1.42,268 42.579,269 12.029,270 92.672,271 17.876,272 0.642,273 1.34,274 43.532,275 11.008,276 99.203,277 16.9,278 48,279 39,280 0.266,281 0.59,282 0.791,283 0.867,284 0.875,285 0.875,286 3.407,292 3,293 3,301 5,302 1,311 2,312 1,319 1,320 3,322 2,323 3,324 2,325 8,327 1,328 1,329 4,330 2,332 4,333 6,335 1,337 6,341 5,342 2,344 1,345 7,347 2,349 3,352 8,354 1,355 1,356 1,357 1,358 5,360 1,361 1,362 4,366 2,367 1,369 2,370 6,373 1,374 5,380 5,382 3,385 3,387 2,388 2,390 4,394 2,395 1574,396 19.25,397 19.25,398 19.25,399 19.25,400 19.25,401 17.874,402 22.14,403 11.712,404 19.595,405 14.723,406 14.723,407 14.723,408 14.723,409 14.723,410 12.698,411 5.487,412 15.298,413 4.292,414 2.326,415 1.106,416 0.646,417 0.6,418 0.6,419 4.069,420 1,423 1,424 1,425 758,426 4.848,428 99.436,432 2.107,433 39.315,436 0.75,437 0.83,438 0.67,439 0.9,440 1,441 0.83,442 1,443 0.85,444 63.333,445 374,446 4.263,447 3.933,448 6.715,449 4.109,450 3.143,451 2.011,452 10.794,453 3.033,454 3.941,455 3.646,456 5.946,457 3.69,458 2.697,459 1.929,460 8.207,461 2.674,462 2.818,463 1.2,464 3.659,465 2.772,466 3.283,467 2.299,468 2.902,469 0.626,470 6.584,471 2.241,472 3.382,473 2.671,474 3.124,475 2.216,476 2.396,477 0.164,478 5.182,479 3.022,480 2.497,481 4.656,482 2.792,483 1.806,484 2.123,485 0.129,486 4.915,487 1.767,488 2.858,489 1.92,490 3.965,491 2.476,492 1.471,493 1.91,494 0.069,495 3.256,496 1.475,497 2.5,498 1.709,499 3.603,500 2.322,501 1.366,502 1.5,504 2.874,505 1.293,506 2.387,507 1.463,508 3.485,509 2.167,510 1.184,511 1.38,513 2.726,514 1.159,515 2.351,516 1.431,517 3.378,518 2,519 1,520 1.292,522 2.136,523 1,524 1.893,525 1.277,526 3.247,527 1.762,528 0.79,529 0.827,531 1.949,532 0.755,533 1.81,534 1.115,535 3.21,536 1.53,537 0.514,538 0.599,540 1.223,541 0.507,542 1.53,543 1,544 2.666,545 1.356,546 0.499,547 0.518,548 0.901,549 0.383,550 1.277,551 0.675,552 2.61,553 0.927,554 0.128,555 0.137,556 0.218,557 0.088,558 1.018,559 0.154,560 2.456,561 0.749,562 -0.237,563 -0.277,564 -0.552,565 -0.233,566 13.781,567 0.475,568 0.668,569 0.023,570 28.75,571 10.5,572 18.25,573 30.725,574 1.059,575 34.219,576 0.57,577 23.049,578 0.795,579 5.586,580 0.193,581 0.287,582 0.187,585 1.455,586 1.108,587 1.052,588 0.652,589 1.269,590 1.231,591 0.559,592 0.948,593 0.978,594 0.906,595 1.001,596 0.937,597 1.028,598 1.418,599 1.025,600 1.001,601 1.529,602 0.969,603 1.367,604 1.079,605 1.032,606 1.506,607 1.052,608 0.999,609 0.948,610 0.945,611 1.113,612 0.91,613 0.995,614 0.936,615 1.164,616 0.956,617 1.007,618 0.957,619 1.16,620 1.095,621 1.052,622 5.5,623 0.145,624 2.889,625 1.743,626 1.601,627 0.865,628 0.627,629 0.507,630 0.254,631 0.176,632 10425,633 29547,634 1.938,636 14,640 10,642 1.72,643 1.794,644 3.643,646 1,648 96.885,649 1.615,650 3.581,651 4.801,652 5.261,653 5.307,654 5.307,655 3.125,656 4.651,657 4.822,658 3.819,659 1550.32,660 8.405,661 21971.5,663 1,665 354.413,666 1.475,667 4.773,668 0.183,669 0.007,670 0.074,671 0.045,672 0.04,673 0.022,674 0.017,675 0.014,676 0.008,677 0.007,678 0.417,679 0.17,680 1,681 2.076,682 149.931,683 -0.122,684 -0.033,685 -0.007,686 0.045,687 -0.101,688 0.044,689 -0.039,690 -0.071,691 -0.134,692 0.073,693 0.018,694 0.085,695 -0.032,696 -0.029,697 -0.026,698 -0.173,699 -0.035,700 -0.018,701 -0.16,702 0.004,703 -0.035,704 -0.073,705 -0.073,706 -0.058,707 -0.005,708 -0.092,709 -0.014,710 0.046,711 0.013,712 0.019,713 -0.015,714 0.025,715 -0.043,716 0.04,717 0.032,718 -0.055,719 0.038,720 -0.003,721 -0.018,722 -0.071,723 0.026,724 -0.052,725 2.005,726 5.851,727 34.342,728 1.001,729 1.146,730 3.434,731 3.689,732 4.111,733 4.078,734 4.111,735 7.485,736 423.02,737 3.434,738 4.934,739 5.74,740 6.581,741 10,742 3,747 2,748 1,751 5,756 1,757 6,765 60,767 9,768 1,769 30,771 61,772 20,773 6,774 5,776 1,777 2,778 2,779 1,781 1,785 9,786 11,788 3,792 2,794 1,795 3,798 1,800 31,801 8,802 9,803 1,805 6,809 1,810 2,816 1,818 1,819 1,824 1,825 1,831 3,837 2,842 1,844 29,848 8,849 1,852 3,853 1,857 1,858 3.3,860 2,863 16.167,864 9.793,865 6.694,866 3.514,868 9.877,869 3.611,870 4.016,871 0.889,872 39,873 10.815,874 4.523,875 7.923,876 20.43,877 16.454,878 2.423,879 70.278,881 282.506,882 81.609,883 39.149,884 50.29,887 81.609,888 371.945,889 136.612,891 47.381,892 59.699,893 19.971,894 6.156} {0 CHEMBL27008,1 0.304,2 255.876,3 124.359,4 188.66,5 3.627,6 118.601,7 -0.159,8 3.41,9 1,10 3.41,11 188.66,12 1,13 2,14 0.777,17 0.942,18 0.152,19 0.639,20 0.886,21 1.062,23 0.313,25 2.059,26 1,27 -0.025,28 2.032,29 5,30 6,32 3,33 6.199,34 6.494,35 6.841,36 6.785,37 255.876,38 239.091,39 0.179,40 -2.87,41 -2.88,42 -2.79,43 1.643,44 2.7,45 10.555,46 7,47 7,51 0.958,55 3,56 4.157,59 5.496,60 218.291,61 0.169,62 1.847,63 4.003,64 -0.015,65 1.97,66 155.297,67 49.4,68 0.601,69 1.519,70 2,71 2,72 2,73 2,74 2,75 10.911,76 0.65,77 37.1,78 2.428,79 1.299,80 0.636,81 15.208,82 14.768,83 3.504,84 3.504,85 188.878,86 7.421,87 12.376,88 12.911,89 5.705,90 4.052,91 3.081,92 2.991,93 6.116,94 1.186,95 3.081,96 0.472,97 4.115,98 0.12,100 5.583,101 6.004,102 6.892,104 58.214,105 27.35,106 22.802,107 9.827,108 10.838,109 12.44,110 11.487,111 17.797,112 9,113 13.668,114 15.193,115 6.446,116 10.107,117 4.407,118 4.663,119 7.992,120 8.876,121 10.107,122 6.007,123 9.734,124 10.621,125 1.228,126 5.085,127 0.853,128 5.176,129 -0.062,130 3,131 9.873,132 1.169,133 0.978,134 2,135 5.439,136 1.489,137 1.204,138 1.46,139 0.172,140 0.271,141 3.874,142 3.916,143 1.977,144 5.489,145 5.153,146 5.215,147 53.31,148 5.565,149 2.638,150 1.633,151 1.849,152 1.598,154 16,155 7,156 4,157 5,158 19,159 4.427,160 0.444,162 4.427,163 4.079,164 4.427,165 2,166 1,167 8.042,168 0.333,169 25.336,170 27.808,171 19.587,172 1.117,173 0.478,174 -0.02,175 5.116,176 5.666,177 4.607,178 2.553,179 16.751,180 1.834,181 -2.557,182 0.962,183 0.321,184 6.785,185 62.934,186 245.808,187 23.278,188 11.768,190 334.349,191 60.771,192 1.399,193 1.646,194 1.634,196 4.156,197 1.547,198 13.822,199 3.167,200 10.031,201 170.657,202 6.931,203 4.556,204 4.699,205 4.036,206 4.042,207 5.646,208 4.014,209 5.312,210 4.411,211 4.452,212 6.169,213 4.392,214 4.458,215 6.499,216 4.513,217 5.83,218 4.519,219 4.588,220 6.625,221 4.512,222 4.551,223 4.574,224 4.529,225 5.555,226 5.787,227 4.63,228 4.703,229 6.66,230 4.634,231 5.652,232 5.871,233 4.717,234 4.806,235 6.789,236 4.735,237 5.76,238 6.003,239 4.705,240 4.861,241 6.918,242 4.766,243 0.067,244 1.338,245 19.951,246 7.628,247 18.902,248 11.084,249 0.392,250 2.105,251 36.81,252 13.296,253 57.955,254 0.789,255 114.969,256 0.788,257 2.582,258 139.079,259 1.331,260 2.53,261 14.972,262 0.93,263 2.769,264 18.618,265 152.525,266 0.893,267 3.065,268 66.546,269 21.258,270 152.653,271 30.729,272 1.316,273 3.295,274 75.514,275 22.652,276 248.518,277 34.153,278 99,279 67,280 0.23,281 0.55,282 0.735,283 0.826,284 0.852,285 0.852,286 3.832,288 3,290 1,292 2,293 3,301 9,302 1,304 1,307 1,310 1,311 3,312 1,313 1,319 1,320 5,322 2,323 5,324 4,325 16,328 1,329 8,332 6,333 6,337 13,340 1,341 10,342 2,344 4,345 12,347 2,349 5,351 3,352 13,355 2,356 1,358 12,361 3,362 16,365 2,366 2,367 4,369 2,370 18,373 3,374 9,376 2,380 18,384 1,385 11,387 4,388 6,389 2,390 4,392 2,395 4821,396 29.43,397 29.43,398 29.43,399 29.43,400 29.43,401 26.695,402 25.626,403 17.506,404 29.789,405 23.726,406 23.726,407 23.726,408 23.726,409 23.726,410 19.541,411 8.38,412 24.276,413 4.929,414 2.782,415 1.539,416 0.931,417 0.756,418 0.756,419 4.516,425 1302,426 6.164,428 275.132,430 230.059,432 2.117,433 66.081,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 98,445 622,446 4.511,447 3.954,448 6.735,449 4.153,450 3.174,451 2.018,452 10.892,453 3.139,454 4.284,455 3.776,456 6.483,457 4.116,458 3.126,459 1.94,460 10.157,461 3.061,462 3.655,463 1.893,464 4.04,465 3.567,466 3.764,467 2.777,468 3.338,469 1.38,470 8.907,471 2.732,472 3.926,473 2.988,474 3.654,475 2.661,476 3.204,477 1.2,478 8.497,479 3.742,480 2.904,481 5.389,482 3.398,483 2.395,484 2.951,485 0.629,486 6.915,487 2.396,488 3.659,489 2.814,490 5.189,491 3.155,492 2.233,493 2.902,494 0.204,495 6.252,496 2.144,497 3.461,498 2.763,499 5.026,500 3.138,501 2.148,502 2.582,503 0.129,504 5.726,505 2.034,506 3.224,507 2.537,508 4.714,509 2.946,510 1.964,511 2.393,512 0.12,513 5.178,514 1.911,515 3.032,516 2.174,517 4.657,518 2.739,519 1.743,520 2.298,522 4.812,523 1.723,524 3.027,525 1.989,526 4.414,527 2.495,528 1.532,529 2.142,531 4.312,532 1.475,533 2.884,534 1.774,535 4.044,536 2.476,537 1.471,538 2.003,540 3.288,541 1.474,542 2.818,543 1.532,544 3.759,545 2.446,546 1.453,547 1.872,548 3.098,549 1.44,550 2.5,551 1.503,552 3.604,553 2.255,554 1.286,555 1.5,556 2.902,557 1.243,558 2.477,559 1.491,560 3.571,561 2.168,562 1.179,563 1.434,564 2.774,565 1.161,566 21.033,567 0.467,568 1.35,569 0.03,570 50.25,571 21.5,572 28.75,573 54.192,574 1.204,575 50.967,576 0.573,577 49.01,578 1.089,579 9.639,580 0.214,581 0.262,582 0.173,583 0.024,585 1.408,586 1.162,587 1.046,588 0.559,589 1.224,590 1.15,591 0.504,592 0.981,593 1.123,594 1.113,595 1.155,596 1.005,597 1.152,598 1.276,599 0.86,600 0.876,601 1.332,602 0.813,603 1.734,604 0.982,605 0.897,606 1.715,607 0.954,608 0.952,609 0.947,610 0.922,611 1.293,612 1.041,613 1.048,614 1.083,615 1.388,616 1.043,617 1.207,618 0.975,619 1.049,620 0.959,621 0.98,622 10.5,623 0.454,624 4.667,625 3.535,626 2.428,627 1.722,628 1.327,629 1.224,630 0.877,631 0.678,632 33426,633 84690,634 1.988,635 9,636 16,639 2,640 10,642 1.835,643 1.831,644 3.734,648 137.66,649 1.547,650 3.694,651 4.937,652 5.544,653 5.72,654 5.72,655 3.083,656 4.606,657 5.462,658 3.992,659 3952.19,660 9.729,661 75767.4,665 576.34,666 1.609,667 5.399,668 0.219,669 0.007,670 0.07,671 0.054,672 0.035,673 0.024,674 0.017,675 0.014,676 0.01,677 0.009,678 0.459,679 0.17,680 0.63,681 1.507,682 262.176,683 -0.081,684 -0.076,685 0.02,686 0.015,687 -0.066,688 0.034,689 -0.037,690 0.079,691 -0.05,692 0.096,693 0.026,694 -0.044,695 -0.133,696 -0.14,697 -0.064,698 -0.056,699 0.166,700 0.073,701 -0.064,702 0.147,703 -0.103,704 0.061,705 -0.136,706 0.039,707 -0.005,708 -0.037,709 0.007,710 0.048,711 0.053,712 0.055,713 -0.021,714 0.062,715 -0.064,716 -0.004,717 -0.043,718 -0.077,719 -0.054,720 0.016,721 -0.04,722 0.028,723 0.05,724 -0.004,725 2.253,726 6.992,727 61.07,728 1,729 1.138,730 3.892,731 4.22,732 4.796,733 4.89,734 5.017,735 8.922,736 616.85,737 3.892,738 5.442,739 6.267,740 7.146,741 9,742 2,747 3,748 1,749 1,750 2,751 9,752 1,753 1,756 2,757 16,758 1,765 89,767 21,768 2,769 48,771 92,772 33,773 13,774 9,775 1,777 4,778 5,781 3,782 1,785 18,786 15,788 5,792 4,794 1,795 5,800 44,801 11,802 12,804 1,805 8,809 0.75,810 4,816 1,818 2,819 2,821 1,824 2,825 1,831 2,837 3,841 3,844 45,848 8,849 2,852 3,853 1,854 1,858 4.5,860 4,863 24.583,864 16.183,865 9.819,866 5.328,868 11.764,869 4.127,870 4.652,871 0.889,872 65,873 16.93,874 7.361,875 7.894,876 31.752,877 26.135,878 2.394,879 107.75,881 435.531,882 162.129,884 100.58,887 162.129,888 536.11,889 155.297,890 26.476,891 85.286,892 138.941,893 38.901,894 5.602} {0 CHEMBL277949,1 0.379,2 64.72,3 20.116,4 50.16,5 -0.419,6 18.011,7 -0.168,8 4.095,9 1,10 4.095,11 50.16,14 0.581,15 1,16 2,17 1.021,18 0.09,19 0.628,20 0.627,21 0.785,22 1,23 0.339,24 1.572,25 2.138,27 0.035,28 2.132,29 1,31 1,32 9,33 6.86,34 7.313,35 7.799,36 8.204,37 79.68,38 77.903,39 0.007,40 -6.42,41 -6.25,42 -5.8,43 5.189,44 26.924,45 14.242,46 1,47 1,51 0.956,55 1,56 4.161,59 5.41,60 25.145,61 0.191,62 2.054,63 4.066,64 0.119,65 1.917,66 39.575,67 41.3,68 0.672,69 1.537,76 0.548,77 47.6,78 5.602,79 1.648,80 0.705,81 11.784,82 11.343,83 4.135,84 4.135,85 36.599,86 7.657,87 12.408,88 12.933,89 5.225,90 3.895,91 2.908,92 2.866,93 6.048,94 1.114,95 2.908,96 0.39,97 4.131,98 0.111,99 1,100 5.967,101 6.547,102 8.452,103 4,104 32.154,105 18.543,106 16.591,107 10.201,108 11.258,109 12.904,110 11.511,111 14.269,113 14.157,114 15.699,115 6.201,116 9.279,117 4.369,118 4.673,119 7.938,120 8.835,121 9.279,122 5.606,123 9.723,124 10.619,125 1.45,126 5.331,127 0.669,128 5.403,129 0.026,131 5.386,132 1.328,133 1.121,134 1,135 4.976,136 1.521,137 0.866,138 1.459,139 0.146,140 0.234,141 3.905,142 3.943,143 1.912,144 5.038,145 5.303,146 5.455,147 29.365,148 5.118,149 2.272,150 1.534,151 1.735,152 1.417,154 17,155 4,156 4,157 3,158 12,159 4.419,160 0.73,162 4.419,163 4.133,164 4.419,167 8.328,168 0.683,169 15.018,170 16.871,171 11.622,172 1.385,173 0.757,174 0.04,175 4.745,176 5.144,177 4.399,178 1.928,179 11.9,180 1.739,182 0.897,183 0.299,184 6.285,185 38.113,186 76.789,187 28.236,188 7.357,190 456.917,191 37.224,192 1.07,193 1.248,194 1.308,196 4.362,197 1.574,198 14.595,199 6.786,200 46.043,201 147.294,202 8.144,203 4.239,204 4.352,205 3.887,206 3.853,207 5.386,208 3.826,209 4.907,210 4.276,211 4.244,212 5.873,213 4.206,214 4.358,215 6.131,216 4.332,217 5.343,218 4.349,219 4.401,220 6.217,221 4.325,222 4.362,223 4.384,224 4.317,225 5.102,226 5.313,227 4.267,228 4.348,229 6.261,230 4.272,231 5.06,232 5.299,233 4.18,234 4.261,235 6.196,236 4.176,237 4.916,238 5.144,239 4.104,240 4.155,241 6.074,242 4.069,243 0.045,244 0.945,245 10.806,246 5.483,247 7.948,248 6.9,249 0.182,250 1.535,251 21.307,252 9.034,253 21.045,254 0.346,255 42.568,256 0.422,257 2.124,258 61.526,259 0.348,260 1.988,261 13.112,262 0.487,263 2.145,264 13.545,265 74.826,266 0.558,267 2.173,268 36.336,269 13.536,270 75.463,271 17.351,272 0.303,273 1.766,274 30.962,275 12.03,276 52.46,277 15.477,278 39,279 59,280 0.248,281 0.559,282 0.722,283 0.86,284 0.88,285 0.88,286 3.642,288 1,291 2,292 1,301 14,302 5,304 1,307 1,311 1,315 1,320 6,323 1,324 1,325 25,329 8,332 3,333 21,336 1,337 8,340 1,341 1,342 13,345 13,349 12,352 9,358 7,362 7,367 4,370 8,374 7,380 11,385 5,395 2626,396 24.687,397 24.687,398 24.687,399 24.687,400 24.687,401 21.255,402 24.892,403 14.364,404 25.119,405 20.263,406 20.263,407 20.263,408 20.263,409 20.263,410 15.047,411 6.863,412 21.015,413 4.403,414 2.423,415 1.39,416 0.512,417 0.385,418 0.385,419 4.345,421 1,425 1179,426 3.742,428 107.631,431 170.38,432 2.286,433 34.523,436 0.5,437 0.67,438 0.67,439 0.4,440 0.5,441 0.67,442 1,443 0.63,444 78.833,445 540,446 4.56,447 3.632,448 6.708,449 4.148,450 3.181,451 1.058,452 10.901,453 3.077,454 4.426,455 3.219,456 6.525,457 4.053,458 3.063,459 0.916,460 10.283,461 3.034,462 3.117,463 0.172,464 4.107,465 3.035,466 3.708,467 2.749,468 3.683,470 8.686,471 2.628,472 3.722,473 2.94,474 3.317,475 2.349,476 3.161,478 7.24,479 3.558,480 2.612,481 5.263,482 3.191,483 2.244,484 2.865,486 6.465,487 2.128,488 3.406,489 2.538,490 5.015,491 3.092,492 2.128,493 2.73,495 5.91,496 2.042,497 3.401,498 2.307,499 4.936,500 2.932,501 2.025,502 2.671,504 5.702,505 1.793,506 3.136,507 2.025,508 4.554,509 2.832,510 1.866,511 2.427,513 4.739,514 1.736,515 3.118,516 1.877,517 4.437,518 2.618,519 1.618,520 2.256,522 4.388,523 1.618,524 2.845,525 1.618,526 4.348,527 2.404,528 1.461,529 1.976,531 3.943,532 1.37,533 2.773,534 1.604,535 4.123,536 2.375,537 1.386,538 1.85,540 3.33,541 1.362,542 2.691,543 1.491,544 3.912,545 2.209,546 1.222,547 1.741,548 3.153,549 1.199,550 2.597,551 1.164,552 3.73,553 2.11,554 1.112,555 1.632,556 2.799,557 1.107,558 2.304,559 0.965,560 3.59,561 1.808,562 0.814,563 1.178,564 2.292,565 0.805,566 17.933,567 0.485,568 1.065,569 0.029,570 51.25,571 28,572 23.25,573 31.513,574 0.852,575 37.867,576 0.601,577 44.14,578 1.193,579 10.421,580 0.282,581 0.199,582 0.158,585 1.047,586 0.914,587 0.862,588 0.733,589 0.989,590 0.807,591 0.535,592 0.91,593 1.073,594 1.014,595 1.088,596 0.906,597 1.086,598 0.979,599 0.799,600 0.87,601 0.968,602 0.861,603 0.947,604 1.193,605 1.097,606 0.935,607 1.048,608 1.011,609 1.028,610 1.036,611 1.194,612 1.116,613 0.79,614 0.947,615 1.374,616 0.946,617 1.041,618 1.142,619 0.788,620 1.024,621 0.982,622 8.5,623 0.251,624 4.444,625 2.66,626 2.842,627 1.413,628 1.127,629 0.829,630 0.426,631 0.394,632 22302,633 60281,634 2.084,636 22,639 3,642 1.78,643 1.93,644 3.799,648 99.15,649 1.574,650 3.554,651 4.587,652 5.465,653 5.592,654 5.592,655 3.26,656 4.919,657 5.18,658 3.988,659 2656.1,660 9.109,661 43639.5,665 376.569,666 1.472,667 5.131,668 0.207,669 0.007,670 0.075,671 0.044,672 0.047,673 0.024,674 0.021,675 0.017,676 0.01,677 0.01,678 0.462,679 0.33,680 0.63,681 0.848,682 204.86,683 0.022,684 -0.04,685 0.032,686 -0.009,687 -0.057,688 0.013,689 0.015,690 0.094,691 0.107,692 0.06,693 0.01,694 -0.044,695 -0.142,696 -0.147,697 -0.033,698 0.001,699 0.091,700 0.092,701 0.021,702 0.115,703 0.068,704 -0.18,705 -0.011,706 -0.138,707 0.166,708 -0.101,709 -0.115,710 -0.082,711 -0.115,712 -0.079,713 -0.126,714 -0.094,715 0.048,716 0.055,717 0.054,718 -0.035,719 0.032,720 -0.1,721 0.095,722 -0.044,723 0.071,724 0.007,725 2.17,726 7.184,727 44.782,728 1.003,729 1.119,730 3.738,731 4.094,732 4.927,733 4.984,734 5.13,735 8.401,736 513.05,737 3.738,738 5.303,739 6.163,740 7.059,741 6.3,744 1,747 1,749 1,750 2,751 14,752 1,756 9,757 28,765 63,767 29,768 4,769 41,771 67,772 30,773 25,774 13,775 1,777 5,778 6,779 1,781 1,785 26,786 4,788 1,792 1,795 1,799 1,800 26,801 5,802 7,803 1,805 4,809 0.8,810 1,818 1,819 4,822 1,833 1,837 4,841 3,842 1,843 1,844 37,848 1,849 1,853 1,857 2,858 1.6,860 1,863 19.167,864 12.469,865 7.944,866 3.616,868 7.009,869 4.043,870 4.707,871 0.9,872 61,873 13.719,874 5.926,875 7.773,876 25.981,877 21.4,878 2.273,879 84.111,881 294.278,882 203.447,883 39.149,884 25.145,885 14.96,887 203.447,888 358.571,889 54.535,890 25.618,891 132.667,892 46.513,893 40.495,894 5} {0 CHEMBL27852,1 0.287,2 203.688,3 105.758,4 150.22,5 3.784,6 133.488,7 -0.076,8 3.402,10 3.402,11 178.46,12 3,13 2,14 0.867,17 0.977,18 0.138,19 0.641,20 0.838,21 1.068,23 0.33,25 2.095,27 -0.008,28 2.069,29 3,30 7,32 3,33 6.2,34 6.485,35 6.836,36 6.766,37 203.688,38 203.688,39 0.121,40 -2.81,41 -2.82,42 -2.73,43 1.578,44 2.49,45 10.99,46 7,47 7,49 1,51 0.958,55 3,56 4.109,59 5.511,60 215.085,61 0.177,62 1.843,63 4.013,64 -0.046,65 1.956,66 153.398,67 48.7,68 0.614,69 1.522,70 2,71 2,72 2,73 3,74 2,75 12.319,76 0.752,77 38.2,78 2.566,79 1.305,80 0.658,81 13.614,82 13.284,83 3.547,84 3.547,85 161.639,86 7.319,87 12.434,88 12.956,89 5.651,90 3.961,91 3.002,92 2.868,93 6.1,94 0.989,95 3.002,96 0.415,97 4.079,98 0.113,100 5.541,101 5.996,102 6.911,104 56.701,105 27.077,106 24.829,107 9.75,108 10.774,109 12.392,110 11.528,111 19.063,112 10,113 13.631,114 15.166,115 6.477,116 10.091,117 4.382,118 4.663,119 7.955,120 8.852,121 10.091,122 5.616,123 9.736,124 10.638,125 1.343,126 5.021,127 0.874,128 5.323,129 0.029,130 6,131 6.723,132 1.242,133 1.007,134 2,135 5.345,136 1.499,137 1.044,138 1.444,139 0.152,140 0.239,141 3.88,142 3.917,143 1.966,144 5.402,145 5.293,146 5.403,147 51.489,148 5.454,149 2.41,150 1.621,151 1.827,152 1.444,154 13,155 7,156 5,157 4,158 8,159 4.427,160 0.615,162 4.427,163 4.327,164 4.427,165 5,166 1,167 7.941,168 0.372,169 24.026,170 25.072,171 17.488,172 1.115,173 0.474,174 0.019,175 4.984,176 5.581,177 4.575,178 2.476,179 16.952,180 1.827,181 -0.677,182 1.011,183 0.337,184 6.438,185 59.901,186 128.189,187 29.922,188 10.853,189 1,190 381.215,191 56.451,192 1.28,193 1.519,194 1.518,195 7.382,196 4.124,197 1.573,198 13.436,199 3.364,200 11.319,201 154.306,202 7.208,203 4.414,204 4.553,205 3.974,206 3.966,207 5.462,208 3.916,209 5.164,210 4.388,211 4.409,212 5.983,213 4.324,214 4.437,215 6.307,216 4.451,217 5.72,218 4.395,219 4.581,220 6.351,221 4.442,222 4.392,223 4.543,224 4.423,225 5.415,226 5.655,227 4.454,228 4.57,229 6.473,230 4.454,231 5.441,232 5.69,233 4.442,234 4.59,235 6.431,236 4.468,237 5.407,238 5.649,239 4.464,240 4.61,241 6.434,242 4.477,243 0.08,244 1.183,245 17.511,246 7.017,247 17.075,248 9.622,249 0.272,250 1.956,251 33.29,252 12.603,253 41.17,254 0.665,255 83.465,256 0.588,257 2.567,258 86.06,259 0.695,260 2.462,261 17.785,262 0.792,263 2.506,264 17.877,265 122.534,266 0.796,267 2.562,268 59.29,269 18.605,270 110.256,271 26.026,272 0.575,273 2.548,274 56.379,275 19.089,276 109.159,277 26.275,278 31,279 61,280 0.242,281 0.579,282 0.743,283 0.864,284 0.899,285 0.899,286 3.693,292 2,293 3,301 9,302 1,304 1,307 1,310 1,311 1,312 1,313 1,320 5,323 1,324 4,325 13,327 2,329 7,330 1,332 5,333 12,335 2,337 6,340 1,341 6,342 7,344 1,345 8,349 8,351 2,352 9,354 1,355 2,356 1,357 1,358 9,360 1,361 1,362 5,365 2,366 2,367 4,369 1,370 12,374 6,376 1,380 10,382 1,385 9,387 3,388 5,390 8,394 2,395 3289,396 26.206,397 26.206,398 26.206,399 26.206,400 26.206,401 23.914,402 25.556,403 15.513,404 26.683,405 21.253,406 21.253,407 21.253,408 21.253,409 21.253,410 17.755,411 7.429,412 22.076,413 4.675,414 2.478,415 1.41,416 0.626,417 0.395,418 0.395,419 4.394,425 1137,426 4.95,428 194.891,430 366.24,432 2.088,433 45.902,436 0.5,437 0.33,438 0.5,439 0.8,440 1,441 0.33,443 0.5,444 83.5,445 524,446 4.511,447 3.851,448 7.065,449 4.349,450 3.379,451 1.962,452 12.197,453 3.277,454 4.399,455 3.699,456 6.618,457 4.056,458 3.105,459 1.38,460 10.538,461 2.975,462 3.451,463 1.119,464 3.991,465 2.969,466 3.703,467 2.727,468 3.297,469 0.813,470 8.844,471 2.636,472 3.789,473 2.9,474 3.413,475 2.414,476 3.078,477 0.146,478 7.241,479 3.55,480 2.758,481 5.29,482 3.265,483 2.274,484 2.71,485 0.135,486 6.753,487 2.242,488 3.48,489 2.537,490 5.117,491 3.141,492 2.232,493 2.572,495 5.87,496 2.03,497 3.173,498 2.186,499 4.658,500 2.877,501 1.931,502 2.341,504 5.176,505 1.813,506 3.032,507 1.856,508 4.508,509 2.469,510 1.532,511 2.298,513 4.312,514 1.448,515 2.872,516 1.774,517 4.414,518 2.447,519 1.473,520 2.025,522 4.134,523 1.44,524 2.855,525 1.54,526 3.975,527 2.44,528 1.451,529 1.963,531 3.112,532 1.427,533 2.569,534 1.532,535 3.744,536 2.432,537 1.441,538 1.543,540 3.091,541 1.387,542 2.507,543 1.529,544 3.715,545 2.239,546 1.279,547 1.5,548 2.978,549 1.219,550 2.5,551 1.379,552 3.571,553 2.102,554 1.115,555 1.459,556 2.729,557 1.093,558 2.208,559 1.309,560 3.499,561 2,562 1,563 1.176,564 2.136,565 1,566 18.8,567 0.482,568 1.034,569 0.027,570 43.5,571 18.5,572 25,573 45.217,574 1.159,575 43,576 0.566,577 36.033,578 0.924,579 7.957,580 0.204,581 0.278,582 0.099,583 0.027,585 1.212,586 0.965,587 0.947,588 0.652,589 1.209,590 1.094,591 0.498,592 0.966,593 0.994,594 1.006,595 1.009,596 0.929,597 1.054,598 1.108,599 0.956,600 0.959,601 1.068,602 0.937,603 1.3,604 1.004,605 0.985,606 1.307,607 0.962,608 0.993,609 0.996,610 1.006,611 1.318,612 0.9,613 1.017,614 0.949,615 1.397,616 0.949,617 1.035,618 1.049,619 1.014,620 1.052,621 1.022,622 8.5,623 0.36,624 4.444,625 3.174,626 2.428,627 1.33,628 1.024,629 0.817,630 0.6,631 0.415,632 24645,633 59703,634 2.088,636 16,640 14,642 1.799,643 1.958,644 3.688,648 119.56,649 1.573,650 3.77,651 4.838,652 5.621,653 5.853,654 5.853,655 3.123,656 4.824,657 5.254,658 3.907,659 2894.82,660 9.299,661 49561.1,665 474.842,666 1.496,667 5.213,668 0.198,669 0.007,670 0.073,671 0.053,672 0.042,673 0.023,674 0.017,675 0.013,676 0.01,677 0.007,678 0.442,679 0.17,680 0.63,681 1.193,682 217.974,683 -0.104,684 0.042,685 0.045,686 0.101,687 -0.083,688 0.081,689 -0.053,690 0.057,691 -0.04,692 0.099,693 0.035,694 0.051,695 -0.046,696 -0.032,697 -0.023,698 -0.049,699 0.039,700 0.017,701 -0.045,702 0.045,703 -0.046,704 -0.028,705 -0.029,706 -0.008,707 -0.005,708 0.006,709 0.039,710 -0.021,711 -0.015,712 -0.035,713 -0.014,714 -0.041,715 -0.044,716 0.068,717 -0.01,718 -0.098,719 0.021,720 -0.056,721 0.005,722 -0.028,723 0.075,724 -0.025,725 2.039,726 6.696,727 48.376,728 0.996,729 1.132,730 3.784,731 4.127,732 4.883,733 4.984,734 5.112,735 8.215,736 547.8,737 3.784,738 5.342,739 6.192,740 7.083,741 9.2,742 2,743 1,744 1,747 1,748 1,749 1,750 2,751 9,752 1,755 1,756 2,757 16,758 1,765 76,767 19,768 2,769 43,771 80,772 29,773 13,774 9,775 1,777 5,778 7,783 1,785 16,786 13,787 1,788 3,791 1,792 2,795 3,800 37,801 9,802 10,803 1,805 7,809 0.6,810 2,816 1,818 2,819 3,821 2,824 1,831 2,832 1,833 1,837 3,839 1,844 39,848 9,849 2,852 3,853 1,854 1,855 1,858 2.6,860 2,863 19.917,864 12.817,865 8.458,866 4.632,868 8.725,869 4.007,870 4.541,871 0.889,872 60,873 14.605,874 6.431,875 7.737,876 28.118,877 24.202,878 2.237,879 87.25,881 353.133,882 157.259,884 50.29,886 31.278,887 125.982,888 403.423,889 153.398,891 103.297,892 77.843,893 40.126,894 6.6} {0 CHEMBL279486,1 0.4,2 96.392,3 18.011,4 74.01,5 0.247,6 49.683,7 -0.158,8 3.966,9 1,10 3.966,11 74.01,14 0.576,15 1,16 2,17 1.011,18 0.089,19 0.65,20 0.585,21 0.791,22 1,23 0.349,24 0.55,25 2.143,27 0.005,28 2.139,29 1,31 2,32 7,33 6.8,34 7.189,35 7.636,36 8.069,37 171.192,38 169.416,39 0.233,40 -5.63,41 -5.5,42 -5.13,43 4.397,44 19.331,45 12.532,46 2,47 2,51 0.867,55 1,56 4.162,59 5.513,60 70.025,61 0.172,62 2.038,63 4.061,64 0.103,65 1.817,66 71.247,67 34,68 0.688,69 1.576,76 0.6,77 45.3,78 4.422,79 1.545,80 0.68,81 9.947,82 9.752,83 4.163,84 4.163,85 65.1,86 7.582,87 12.436,88 12.953,89 5.06,90 3.96,91 2.997,92 2.866,93 6.232,94 1.177,95 2.997,96 0.528,97 4.132,98 0.108,99 1,100 5.831,101 6.417,102 8.323,103 4,104 24.01,105 11.022,106 11.331,107 10.148,108 11.264,109 12.873,110 11.525,111 10.069,113 14.161,114 15.686,115 6.334,116 9.483,117 4.317,118 4.564,119 7.909,120 8.817,121 9.483,122 6.01,123 9.714,124 10.623,125 0.969,126 5.233,127 0.584,128 5.357,129 0.145,131 4.891,132 0.93,133 1.019,134 1,135 4.821,136 1.551,137 0.76,138 1.455,139 0.189,140 0.295,141 3.891,142 3.93,143 1.799,144 4.872,145 5.231,146 5.394,147 18.052,148 4.964,149 2.493,150 1.494,151 1.727,152 1.277,154 11,155 1,156 2,157 2,158 7,159 4.472,160 0.6,162 4.472,163 4.106,164 4.472,167 8.349,168 0.579,169 9.751,170 10.138,171 7.637,172 1.321,173 0.671,174 -0.165,175 4.62,176 4.979,177 4.133,178 2.179,179 9.052,180 1.669,182 0.804,183 0.268,184 6.406,185 27.311,186 188.171,187 26.055,188 6.67,190 313.435,191 25.865,192 1.009,193 1.239,194 1.284,195 7.908,196 4.342,197 1.797,198 12.371,199 5.816,200 33.825,201 120.866,202 9.198,203 4.105,204 4.215,205 3.821,206 3.628,207 5.423,208 3.662,209 4.766,210 4.287,211 3.998,212 6.314,213 4.041,214 4.354,215 6.323,216 4.155,217 5.167,218 4.337,219 4.115,220 6.425,221 4.14,222 4.316,223 4.057,224 4.089,225 4.892,226 5.075,227 4.389,228 3.987,229 6.675,230 4.053,231 4.848,232 5.039,233 4.292,234 3.919,235 6.621,236 4.001,237 4.66,238 4.82,239 4.195,240 3.854,241 6.275,242 3.931,243 0.303,244 1.185,245 6.4,246 4.634,247 48.669,248 4.589,249 1.061,250 2.178,251 14.915,252 7.45,253 165.278,254 0.976,255 110.846,256 1.356,257 2.279,258 195.393,259 1.144,260 2.173,261 10.168,262 1.691,263 2.27,264 9.745,265 262.066,266 1.883,267 2.637,268 26.535,269 9.412,270 317.106,271 7.884,272 0.919,273 2.077,274 16.999,275 7.992,276 137.387,277 7.215,278 87,279 57,280 0.294,281 0.639,282 0.735,283 0.838,284 0.85,285 0.863,286 3.589,291 2,296 1,301 10,302 3,304 1,307 1,311 2,315 1,320 4,323 2,324 2,325 12,329 6,332 5,333 9,336 1,337 6,340 1,341 2,342 3,345 8,349 3,352 9,355 1,356 1,358 4,362 6,367 2,370 4,373 1,374 3,380 5,384 1,385 2,388 1,390 2,395 2408,396 22.488,397 22.488,398 22.488,399 22.488,400 22.488,401 19.74,402 23.673,403 12.682,404 23.092,405 18.698,406 18.698,407 18.698,408 18.698,409 18.698,410 14.333,411 5.999,412 19.805,413 3.931,414 1.825,415 1.236,416 0.609,417 0.533,418 0.458,419 4.273,424 1,425 921,426 4.583,428 102.235,431 162.429,432 1.753,433 77.916,436 0.75,437 0.83,438 1,439 0.4,441 1,442 1,443 0.71,444 81,445 433,446 4.66,447 4.463,448 7.151,449 4.29,450 3.389,451 3.825,452 11.945,453 3.137,454 4.438,455 3.633,456 6.75,457 4.043,458 3.125,459 1.058,460 10.913,461 2.915,462 3.299,463 0.954,464 4.167,465 3.239,466 3.811,467 2.848,468 3.46,469 0.2,470 9.292,471 2.638,472 3.964,473 3.022,474 3.6,475 2.658,476 3.323,478 8.46,479 3.771,480 2.742,481 5.815,482 3.362,483 2.391,484 3.149,486 7.726,487 2.305,488 3.318,489 2.526,490 5.014,491 2.893,492 1.948,493 2.592,495 5.602,496 1.82,497 3.157,498 2.043,499 4.84,500 2.761,501 1.803,502 2.383,504 5.06,505 1.722,506 3.064,507 1.919,508 4.649,509 2.646,510 1.681,511 2.194,513 4.856,514 1.604,515 2.909,516 1.873,517 4.418,518 2.416,519 1.423,520 2.104,522 3.889,523 1.409,524 2.821,525 1.534,526 4.199,527 2.366,528 1.418,529 1.944,531 3.661,532 1.329,533 2.641,534 1.433,535 3.818,536 2.196,537 1.265,538 1.687,540 2.992,541 1.155,542 2.343,543 1.274,544 3.618,545 1.859,546 0.901,547 1.232,548 2.487,549 0.853,550 2.18,551 1.213,552 3.533,553 1.679,554 0.705,555 1.013,556 1.877,557 0.682,558 2.166,559 0.741,560 3.264,561 1.627,562 0.662,563 0.926,564 1.586,565 0.637,566 15.762,567 0.45,568 1.307,569 0.037,570 46.25,571 23.5,572 22.75,573 28.799,574 0.823,575 38.238,576 0.721,577 46.06,578 1.316,579 9.781,580 0.279,581 0.191,582 0.201,583 0.032,584 3,585 0.936,586 0.983,587 0.86,588 0.532,589 0.827,590 0.869,591 0.461,592 0.663,593 0.897,594 0.823,595 1.089,596 0.69,597 1.076,598 0.904,599 0.962,600 0.922,601 0.986,602 0.945,603 0.804,604 1.024,605 1.093,606 0.808,607 0.979,608 0.82,609 0.957,610 0.885,611 1.503,612 1.178,613 1.188,614 0.861,615 1.458,616 0.828,617 1.228,618 1.342,619 0.94,620 1.154,621 0.977,622 9.5,623 0.329,624 5.333,625 2.59,626 3.23,627 1.889,628 1.131,629 0.881,630 0.708,631 0.392,632 16539,633 61484,634 1.984,636 16,642 1.772,643 1.787,644 3.547,648 95.263,649 1.797,650 3.903,651 4.492,652 5.119,653 5.195,654 5.27,655 3.021,656 4.822,657 5.098,658 3.75,659 2230.97,660 8.98,661 34069.9,665 303.58,666 1.711,667 5.014,668 0.25,669 0.01,670 0.094,671 0.043,672 0.057,673 0.034,674 0.02,675 0.017,676 0.014,677 0.008,678 0.547,679 0.17,680 0.75,681 1.033,682 187.518,683 -0.034,684 -0.051,685 0.013,686 -0.009,687 -0.09,688 0.017,689 0.133,690 0.175,691 0.095,692 0.264,693 0.065,694 -0.01,695 -0.036,696 -0.139,697 0.015,698 -0.046,699 -0.011,700 0.008,701 -0.116,702 0.019,703 0.037,704 -0.164,705 0.181,706 -0.115,707 0.041,708 0.028,709 0.181,710 -0.012,711 0.185,712 0.012,713 0.158,714 0.057,715 -0.114,716 0.107,717 -0.127,718 -0.068,719 0.074,720 -0.264,721 -0.035,722 -0.168,723 -0.107,724 -0.073,725 6.16,726 6.873,727 37.44,728 1.044,729 1.154,730 3.664,731 4.06,732 4.844,733 4.997,734 5.094,735 7.309,736 487.47,737 3.664,738 5.252,739 6.116,740 7.022,741 9.4,744 1,747 1,748 1,749 1,750 2,751 10,752 1,756 7,757 22,765 53,767 24,768 3,769 38,771 56,772 24,773 19,774 9,775 2,777 4,778 5,781 1,784 1,785 21,786 3,788 2,791 1,792 1,795 2,799 5,800 18,801 10,802 11,805 5,806 1,809 0.75,810 1,818 1,819 3,822 1,833 1,837 3,841 2,843 5,844 35,849 1,853 1,854 1,857 5,858 1.9,860 1,863 19.583,864 10.314,865 7.389,866 2.867,868 6.355,869 3.951,870 4.618,871 1,872 60,873 13.911,874 6.994,875 8.502,876 23.117,877 18.88,878 3.002,879 105.083,881 188.338,882 163.948,884 25.145,885 74.801,887 163.948,888 213.483,889 146.047,890 16.793,891 94.762,892 48.841,893 116.297,894 5} {0 CHEMBL281175,1 0.362,2 145.177,3 32.426,4 110.6,5 -0.311,6 18.011,7 -0.03,8 4.11,9 1,10 4.11,11 118.98,14 0.568,15 1,16 1,17 1.016,18 0.078,19 0.655,20 0.74,21 0.873,22 1,23 0.347,24 1.256,25 2.145,27 -0.004,28 2.153,29 1,31 1,32 7,33 6.908,34 7.37,35 7.779,36 8.164,37 160.137,38 158.361,39 0.027,40 -3.65,41 -3.62,42 -3.44,43 2.417,44 5.843,45 13.435,46 1,47 1,51 1.047,53 11,55 1,56 4.194,59 5.888,60 94.603,61 0.19,62 2.065,63 4.117,64 0.05,65 1.871,66 39.575,67 38.3,68 0.675,69 1.549,76 0.576,77 43.3,78 4.847,79 1.564,80 0.692,81 11.374,82 10.92,83 4.261,84 4.261,85 45.784,86 7.748,87 12.544,88 13.058,89 5.264,90 3.972,91 3.024,92 2.864,93 6.166,94 1.203,95 3.024,96 0.439,97 4.186,98 0.108,99 1,100 5.915,101 6.507,102 8.386,103 5,104 34.589,105 14.229,106 15.379,107 10.418,108 11.661,109 13.267,110 11.629,111 12.73,113 14.661,114 16.211,115 6.471,116 10.032,117 4.407,118 4.71,119 7.995,120 8.909,121 10.032,122 6.036,123 9.809,124 10.724,125 1.258,126 5.29,127 0.9,128 5.438,129 -0.09,131 5.008,132 1.245,133 1.148,134 3,135 5.008,136 1.541,137 0.904,138 1.466,139 0.16,140 0.251,141 3.887,142 3.929,143 1.882,144 5.094,145 5.357,146 5.472,147 29.451,148 5.056,149 2.575,150 1.577,151 1.726,152 1.423,154 9,155 2,156 2,157 2,158 7,159 4.782,160 0.73,162 4.782,163 4.739,164 4.782,167 8.652,168 0.537,169 12.196,170 13.786,171 10.502,172 1.385,173 0.73,174 -0.148,175 4.766,176 5.163,177 4.322,178 1.967,179 11.338,180 1.739,182 0.973,183 0.324,184 6.491,185 31.664,186 136.082,187 32.919,188 7.455,190 447.728,191 37.894,192 1.116,193 1.359,194 1.381,196 4.339,197 1.809,198 13.27,199 3.15,200 9.922,201 135.178,202 8.71,203 4.223,204 4.312,205 4.025,206 3.805,207 5.388,208 3.789,209 4.896,210 4.353,211 4.182,212 6.102,213 4.174,214 4.449,215 6.324,216 4.301,217 5.223,218 4.482,219 4.356,220 6.364,221 4.318,222 4.53,223 4.372,224 4.333,225 5.107,226 5.273,227 4.514,228 4.324,229 6.52,230 4.308,231 5.072,232 5.252,233 4.341,234 4.244,235 6.564,236 4.203,237 4.957,238 5.159,239 4.079,240 4.135,241 6.195,242 4.059,243 0.189,244 0.97,245 11.392,246 5.937,247 22.987,248 6.065,249 0.587,250 1.561,251 23.007,252 9.745,253 67.398,254 0.996,255 101.103,256 0.881,257 2.069,258 85.937,259 0.964,260 2.065,261 13.999,262 1.114,263 2.144,264 13.368,265 150.278,266 1.377,267 2.073,268 38.247,269 13.26,270 181.649,271 14.275,272 0.896,273 1.68,274 30.858,275 11.699,276 121.556,277 13.464,278 51,279 61,280 0.287,281 0.619,282 0.782,283 0.864,284 0.875,285 0.885,286 3.642,288 1,291 1,292 3,301 10,302 2,304 1,307 1,311 2,315 1,319 2,320 6,323 1,324 1,325 12,329 8,332 3,333 9,336 3,337 11,340 1,342 3,344 2,345 16,347 1,349 4,352 15,358 6,361 3,362 9,365 3,367 2,370 6,373 1,374 3,380 9,384 2,385 3,390 1,395 2616,396 24.35,397 24.35,398 24.35,399 24.35,400 24.35,401 21.224,402 27.927,403 13.966,404 24.986,405 20.248,406 20.248,407 20.248,408 20.248,409 20.248,410 15.282,411 6.652,412 21.305,413 4.098,414 2.004,415 0.979,416 0.458,417 0.392,418 0.325,419 4.341,424 1,425 1073,426 4,428 100.687,431 169.896,432 1.953,433 65.189,436 0.75,437 0.67,438 0.83,439 0.5,441 0.83,442 1,443 0.65,444 82.5,445 491,446 4.888,447 5.191,448 7.31,449 4.348,450 3.443,451 2.95,452 12.609,453 3.158,454 4.481,455 3.779,456 6.657,457 4.038,458 3.091,459 2.055,460 10.601,461 2.924,462 3.632,463 1.058,464 4.302,465 3.179,466 3.803,467 2.825,468 3.928,469 0.933,470 9.133,471 2.687,472 3.995,473 3.09,474 3.67,475 2.718,476 3.272,477 0.51,478 8.623,479 3.655,480 2.792,481 5.678,482 3.241,483 2.256,484 3.048,486 7.332,487 2.205,488 3.519,489 2.606,490 5.083,491 3.107,492 2.135,493 2.808,495 5.999,496 2.067,497 3.318,498 2.539,499 5.002,500 2.935,501 1.957,502 2.539,504 5.631,505 1.905,506 3.155,507 2.238,508 4.673,509 2.639,510 1.646,511 2.469,513 4.803,514 1.631,515 2.946,516 2.183,517 4.488,518 2.47,519 1.498,520 2.147,522 4.153,523 1.458,524 2.843,525 1.877,526 4.214,527 2.389,528 1.421,529 1.975,531 3.638,532 1.356,533 2.729,534 1.636,535 3.9,536 2.355,537 1.414,538 1.789,540 3.136,541 1.315,542 2.55,543 1.499,544 3.822,545 2.23,546 1.251,547 1.514,548 2.973,549 1.216,550 2.361,551 1.46,552 3.623,553 2.035,554 1.128,555 1.282,556 2.809,557 1.012,558 2.231,559 1.35,560 3.585,561 1.845,562 0.86,563 1.173,564 2.418,565 0.84,566 17.386,567 0.47,568 1.231,569 0.033,570 51.25,571 27,572 24.25,573 31.806,574 0.86,575 39.614,576 0.66,577 47.265,578 1.277,579 10.158,580 0.275,581 0.201,582 0.151,583 0.048,585 1.134,586 1.14,587 0.904,588 0.78,589 1.133,590 1.033,591 0.567,592 1.043,593 0.951,594 0.979,595 0.879,596 1.042,597 0.932,598 0.914,599 0.949,600 1.02,601 0.993,602 1.019,603 0.943,604 1.057,605 0.999,606 1.001,607 0.953,608 1.106,609 1.088,610 0.981,611 1.103,612 1.119,613 1.231,614 1.093,615 1.157,616 1.077,617 1.078,618 0.886,619 1.002,620 0.89,621 1.066,622 9,623 0.255,624 5.111,625 3.16,626 3.197,627 2.069,628 1.503,629 0.798,630 0.458,631 0.439,632 20718,633 66405,634 2.061,636 19,639 3,642 1.783,643 1.889,644 3.621,648 108.55,649 1.809,650 3.903,651 4.928,652 5.448,653 5.515,654 5.582,655 3.06,656 4.973,657 5.182,658 3.838,659 2556.39,660 9.128,661 40648.1,665 354.413,666 1.648,667 5.116,668 0.22,669 0.006,670 0.084,671 0.049,672 0.05,673 0.031,674 0.023,675 0.015,676 0.011,677 0.011,678 0.5,679 0.33,680 0.75,681 0.736,682 202.18,683 0.029,684 -0.077,685 0.155,686 -0.051,687 -0.083,688 0.012,689 -0.132,690 0.011,691 -0.024,692 0.105,693 -0.079,694 0.084,695 -0.105,696 0.048,697 -0.102,698 -0.017,699 -0.027,700 -0.052,701 -0.057,702 -0.074,703 0.012,704 -0.056,705 0.08,706 0.006,707 0.035,708 0.02,709 -0.114,710 -0.061,711 -0.063,712 -0.075,713 -0.074,714 -0.043,715 0.067,716 0.032,717 -0.189,718 0.064,719 -0.124,720 0.007,721 -0.111,722 0.017,723 -0.173,724 -0.077,725 4.602,726 6.946,727 40.095,728 1.024,729 1.124,730 3.738,731 4.127,732 4.984,733 5.094,734 5.252,735 7.73,736 522.6,737 3.738,738 5.323,739 6.192,740 7.104,741 6.7,747 2,749 1,750 2,751 10,752 1,756 7,757 22,765 60,767 26,768 3,769 41,771 64,772 26,773 19,774 9,775 1,777 5,778 6,781 1,785 21,786 5,788 4,790 1,792 4,795 2,799 1,800 23,801 9,802 11,803 1,805 4,809 0.8,810 5,818 1,819 4,822 1,825 1,836 1,837 4,839 1,841 2,843 1,844 37,845 1,848 3,849 1,850 1,853 1,857 1,858 8.3,860 4,861 1,863 19.583,864 11.576,865 7.806,866 3.384,868 6.587,869 4.043,870 4.721,871 0.889,872 64,873 14.093,874 6.575,875 8.115,876 25.524,877 21.492,878 2.615,879 96.75,881 258.964,882 167.125,884 105.603,885 14.96,886 6.046,887 161.079,888 364.567,889 54.535,890 16.016,891 100.808,892 131.675,893 28.621,894 5} {0 CHEMBL282830,1 0.283,2 206.567,3 104.901,4 153.46,5 3.809,6 133.488,7 -0.062,8 3.402,10 3.402,11 181.7,12 3,13 2,14 0.848,17 0.981,18 0.139,19 0.647,20 0.824,21 1.04,23 0.33,25 2.082,27 0.01,28 2.064,29 3,30 5,32 3,33 6.2,34 6.485,35 6.836,36 6.766,37 206.567,38 206.567,39 0.086,40 -2.69,41 -2.71,42 -2.63,43 1.464,44 2.142,45 10.99,46 7,47 7,49 1,51 0.946,55 3,56 4.103,59 5.511,60 168.001,61 0.177,62 1.843,63 4.012,64 -0.033,65 1.956,66 156.277,67 48,68 0.616,69 1.522,70 2,71 2,72 2,73 3,74 2,75 12.288,76 0.753,77 37.3,78 2.566,79 1.305,80 0.657,81 13.346,82 13.03,83 3.547,84 3.547,85 163.661,86 7.319,87 12.434,88 12.956,89 5.639,90 3.962,91 3.002,92 2.871,93 6.1,94 0.956,95 3.002,96 0.415,97 4.075,98 0.113,100 5.541,101 5.996,102 6.911,104 56.071,105 25.759,106 23.94,107 9.75,108 10.774,109 12.392,110 11.528,111 18.102,112 7,113 13.631,114 15.166,115 6.477,116 10.091,117 4.382,118 4.663,119 7.955,120 8.852,121 10.091,122 5.616,123 9.736,124 10.638,125 1.373,126 5.021,127 0.868,128 5.323,129 0.043,130 3,131 6.707,132 1.256,133 1.063,134 2,135 5.316,136 1.499,137 1.03,138 1.441,139 0.152,140 0.239,141 3.871,142 3.913,143 1.966,144 5.387,145 5.293,146 5.403,147 50.019,148 5.422,149 2.408,150 1.609,151 1.825,152 1.444,154 11,155 5,156 5,157 4,158 6,159 4.427,160 0.615,162 4.427,163 4.327,164 4.427,165 4,166 1,167 7.941,168 0.372,169 22.178,170 23.71,171 16.407,172 1.122,173 0.474,174 0.023,175 4.972,176 5.552,177 4.535,178 2.41,179 15.436,180 1.822,181 -1.109,182 0.994,183 0.331,184 6.422,185 57.999,186 125.145,187 39.084,188 10.562,189 1,190 381.215,191 54.85,192 1.274,193 1.515,194 1.509,195 7.378,196 4.124,197 1.606,198 13.436,199 2.291,200 5.249,201 153.943,202 7.317,203 4.409,204 4.55,205 3.983,206 3.94,207 5.471,208 3.897,209 5.156,210 4.394,211 4.371,212 5.987,213 4.298,214 4.438,215 6.301,216 4.425,217 5.683,218 4.402,219 4.552,220 6.351,221 4.421,222 4.392,223 4.516,224 4.403,225 5.39,226 5.626,227 4.459,228 4.537,229 6.469,230 4.432,231 5.427,232 5.679,233 4.449,234 4.55,235 6.437,236 4.438,237 5.374,238 5.615,239 4.471,240 4.564,241 6.418,242 4.445,243 0.095,244 1.195,245 17.133,246 6.716,247 16.952,248 9.222,249 0.28,250 1.949,251 32.683,252 11.645,253 41.173,254 0.707,255 83.156,256 0.671,257 2.485,258 85.704,259 0.703,260 2.406,261 16.931,262 0.779,263 2.443,264 16.758,265 122.169,266 0.885,267 2.504,268 58.879,269 17.276,270 111.722,271 24.614,272 0.61,273 2.478,274 54.848,275 17.443,276 104.7,277 24.492,278 31,279 61,280 0.247,281 0.584,282 0.75,283 0.87,284 0.898,285 0.898,286 3.693,292 4,293 2,301 9,302 1,304 1,307 1,310 1,311 1,312 1,313 1,315 1,320 5,323 1,324 4,325 12,327 2,329 7,330 1,332 4,333 9,335 1,336 1,337 6,339 1,340 3,341 5,342 6,344 1,345 8,349 5,351 2,352 12,354 1,355 2,356 1,357 1,358 5,360 1,361 2,362 7,365 2,366 2,367 4,369 1,370 7,373 1,374 6,376 1,380 6,382 1,385 8,387 3,388 6,390 7,394 2,395 3289,396 26.206,397 26.206,398 26.206,399 26.206,400 26.206,401 23.914,402 28.994,403 15.513,404 26.716,405 21.253,406 21.253,407 21.253,408 21.253,409 21.253,410 17.755,411 7.429,412 22.119,413 4.623,414 2.44,415 1.362,416 0.581,417 0.4,418 0.4,419 4.394,425 1137,426 4.95,428 194.891,430 366.24,432 2.088,433 45.678,436 0.5,437 0.33,438 0.5,439 0.8,440 1,441 0.33,443 0.5,444 84,445 524,446 4.511,447 3.847,448 7.065,449 4.349,450 3.379,451 1.958,452 12.197,453 3.279,454 4.399,455 3.696,456 6.618,457 4.056,458 3.105,459 1.38,460 10.538,461 2.977,462 3.452,463 1.119,464 3.991,465 2.969,466 3.702,467 2.727,468 3.297,469 0.461,470 8.844,471 2.635,472 3.789,473 2.9,474 3.412,475 2.414,476 3.078,477 0.4,478 7.241,479 3.55,480 2.758,481 5.29,482 3.253,483 2.274,484 2.71,485 0.135,486 6.753,487 2.212,488 3.48,489 2.538,490 5.117,491 3.141,492 2.232,493 2.572,494 0.118,495 5.87,496 2.029,497 3.173,498 2.192,499 4.658,500 2.873,501 1.931,502 2.341,504 5.176,505 1.807,506 3.032,507 1.998,508 4.508,509 2.468,510 1.532,511 2.298,513 4.312,514 1.448,515 2.872,516 1.774,517 4.414,518 2.44,519 1.473,520 2.025,522 4.134,523 1.44,524 2.855,525 1.54,526 3.975,527 2.435,528 1.451,529 1.963,531 3.112,532 1.4,533 2.569,534 1.532,535 3.744,536 2.425,537 1.441,538 1.543,540 3.091,541 1.386,542 2.507,543 1.531,544 3.715,545 2.239,546 1.279,547 1.5,548 2.978,549 1.221,550 2.5,551 1.362,552 3.571,553 2.103,554 1.115,555 1.459,556 2.729,557 1.094,558 2.208,559 1.309,560 3.499,561 2,562 1,563 1.176,564 2.136,565 1,566 18.7,567 0.479,568 1.034,569 0.027,570 43.75,571 18.5,572 25.25,573 44.176,574 1.133,575 43.1,576 0.575,577 37.074,578 0.951,579 8.249,580 0.212,581 0.271,582 0.1,583 0.027,585 1.23,586 0.975,587 0.948,588 0.737,589 1.245,590 1.074,591 0.512,592 1.067,593 0.968,594 1.029,595 0.972,596 0.968,597 1.027,598 1.055,599 0.973,600 0.983,601 1.081,602 0.966,603 1.259,604 0.995,605 0.973,606 1.246,607 0.945,608 1.007,609 1.029,610 1.031,611 1.329,612 0.904,613 1.016,614 0.924,615 1.403,616 0.926,617 1.032,618 1.059,619 1.016,620 1.061,621 1.016,622 8.5,623 0.36,624 4.444,625 3.174,626 2.428,627 1.33,628 1.024,629 0.817,630 0.6,631 0.415,632 24645,633 61349,634 2.088,636 19,640 6,641 4,642 1.799,643 1.958,644 3.688,648 120.438,649 1.606,650 3.789,651 4.867,652 5.647,653 5.829,654 5.829,655 3.123,656 4.824,657 5.254,658 3.907,659 2894.82,660 9.299,661 49561.1,665 467.161,666 1.496,667 5.213,668 0.198,669 0.007,670 0.073,671 0.053,672 0.042,673 0.023,674 0.017,675 0.013,676 0.01,677 0.007,678 0.442,679 0.17,680 0.5,681 1.193,682 217.974,683 -0.064,684 0.041,685 0.049,686 0.088,687 -0.087,688 0.069,689 -0.074,690 0.063,691 -0.032,692 0.089,693 -0.021,694 0.089,695 -0.063,696 -0.005,697 -0.044,698 0.003,699 0.025,701 -0.036,702 0.019,703 -0.053,704 -0.026,705 -0.016,706 0.006,707 0.004,708 0.026,709 0.017,710 -0.073,711 -0.029,712 -0.067,713 -0.024,714 -0.068,715 -0.037,716 0.062,717 -0.001,718 -0.093,719 0.035,720 -0.054,721 0.01,722 -0.039,723 0.083,724 -0.024,725 2.058,726 6.67,727 48.376,728 0.999,729 1.135,730 3.784,731 4.127,732 4.883,733 4.984,734 5.112,735 8.215,736 548.79,737 3.784,738 5.342,739 6.192,740 7.083,741 10.7,742 2,743 1,744 2,747 1,748 1,749 1,750 2,751 9,752 1,755 1,756 2,757 16,758 1,765 75,767 19,768 2,769 43,771 79,772 28,773 13,774 9,775 1,777 5,778 7,783 1,785 16,786 12,787 1,788 3,791 1,792 2,795 3,800 36,801 10,802 11,803 1,805 8,808 1,809 0.6,810 2,818 2,819 3,821 2,824 1,831 2,832 1,837 3,839 1,844 39,848 9,849 2,852 2,853 2,854 1,855 1,858 2.7,860 2,863 19.917,864 12.683,865 8.458,866 4.472,868 8.695,869 4.007,870 4.541,871 0.889,872 60,873 14.588,874 6.404,875 7.754,876 27.959,877 23.83,878 2.254,879 87.917,881 341.362,882 156.402,884 50.29,886 31.278,887 125.124,888 391.652,889 156.277,891 103.297,892 77.843,893 43.005,894 6.382} {0 CHEMBL284436,1 0.23,2 164.636,3 107.75,4 123.5,5 4.169,6 133.488,7 -0.11,8 3.095,10 3.095,11 123.5,12 3,13 2,14 0.896,17 0.939,18 0.136,19 0.642,20 0.811,21 1.149,23 0.316,25 2.082,27 -0.018,28 2.064,29 2,30 5,32 1,33 4.987,34 5.157,35 5.434,36 5.5,37 164.636,38 164.636,39 0.061,40 -3.05,41 -3.05,42 -2.93,43 1.817,44 3.303,45 8.441,46 7,47 7,49 1,51 0.976,55 1,56 4.072,59 5.399,60 142.856,61 0.166,62 1.657,63 3.898,64 -0.086,65 1.917,66 139.491,67 53.1,68 0.579,69 1.473,70 2,71 2,72 2,73 3,74 2,75 12.081,76 0.851,77 32.8,78 1.004,79 1.135,80 0.625,81 10.595,82 10.337,83 3.327,84 3.327,85 163.436,86 6.606,87 12.019,88 12.545,89 5.537,90 3.499,91 2.541,92 2.441,93 5.295,94 0.864,95 2.541,96 0.548,97 4.016,98 0.117,100 4.715,101 5.049,102 5.677,104 50.429,105 23.071,106 21.189,107 8.757,108 9.521,109 11.049,110 11.116,111 14.73,112 7,113 11.968,114 13.413,115 5.672,116 7.572,117 4.007,118 4.263,119 7.584,120 8.473,121 7.572,122 5.244,123 9.341,124 10.238,125 1.092,126 4.341,127 0.971,128 4.804,129 0.083,130 3,131 6.559,132 1.097,133 1.05,134 1,135 5.177,136 1.46,137 0.936,138 1.4,139 0.204,140 0.324,141 3.774,142 3.843,143 1.927,144 5.259,145 4.82,146 4.828,147 44.137,148 5.302,149 2.098,150 1.453,151 1.715,152 1.399,154 8,155 5,156 4,157 6,158 6,159 3.547,160 0.5,162 3.547,163 3.94,164 3.547,165 4,166 1,167 7.059,168 0.188,169 19.594,170 20.545,171 14.62,172 0.942,173 0.3,174 0.009,175 4.817,176 5.436,177 4.319,178 1.833,179 11.887,180 1.718,181 -0.302,182 1.052,183 0.351,184 6.183,185 51.622,186 93.109,187 40.342,188 9.147,189 1,190 190.835,191 49.485,192 1.076,193 1.321,194 1.361,195 7.191,196 3.799,197 1.549,198 12.9,199 0.996,200 0.991,201 120.649,202 6.814,203 4.231,204 4.391,205 3.7,206 3.686,207 5.229,208 3.644,209 5.027,210 4.054,211 4.117,212 5.762,213 4.035,214 4.123,215 6.055,216 4.193,217 5.589,218 4.113,219 4.363,220 6.127,221 4.202,222 4.144,223 4.312,224 4.172,225 5.224,226 5.499,227 4.12,228 4.288,229 6.151,230 4.143,231 5.21,232 5.498,233 4.068,234 4.251,235 6.094,236 4.089,237 5.072,238 5.352,239 4.002,240 4.164,241 5.99,242 4.002,243 0.105,244 0.954,245 15.615,246 5.298,247 14.863,248 8.303,249 0.314,250 1.496,251 30.247,252 9.26,253 39.279,254 0.616,255 59.786,256 0.588,257 1.85,258 65.274,259 0.659,260 1.775,261 13.305,262 0.657,263 1.729,264 12.61,265 84.259,266 0.708,267 1.606,268 49.821,269 12.93,270 81.542,271 20.348,272 0.509,273 1.444,274 44.613,275 11.688,276 69.564,277 18.405,278 37,279 44,280 0.252,281 0.577,282 0.777,283 0.877,284 0.894,285 0.894,286 3.44,292 5,293 2,301 5,302 1,311 1,312 1,315 1,320 3,323 1,324 4,325 9,327 2,329 3,330 1,332 5,333 7,335 1,336 1,337 3,339 1,340 2,341 4,342 5,345 6,349 4,352 9,354 1,355 1,356 1,357 1,358 4,360 1,362 6,365 1,366 2,367 1,369 1,370 2,374 3,380 4,382 2,385 2,387 1,388 3,390 4,394 2,395 1658,396 19.991,397 19.991,398 19.991,399 19.991,400 19.991,401 18.903,402 28.566,403 11.96,404 20.381,405 15.748,406 15.748,407 15.748,408 15.748,409 15.748,410 14.141,411 5.645,412 16.424,413 4.451,414 2.451,415 1.224,416 0.606,417 0.5,418 0.5,419 4.119,420 1,423 1,424 1,425 808,426 4.583,428 75.36,430 135,432 2.04,433 31.855,436 0.75,437 0.83,438 0.67,439 0.9,440 1,441 0.83,442 1,443 0.85,444 64.833,445 387,446 4.399,447 3.807,448 7.065,449 4.349,450 3.379,451 1.956,452 12.197,453 3.279,454 4.102,455 3.458,456 6.611,457 3.987,458 3.015,459 1.119,460 10.515,461 2.925,462 2.979,463 0.465,464 3.581,465 2.76,466 3.389,467 2.397,468 2.712,469 0.4,470 6.779,471 2.359,472 3.543,473 2.642,474 3.161,475 2.234,476 2.609,477 0.135,478 6.427,479 3.251,480 2.536,481 4.657,482 3.09,483 2.137,484 2.268,485 0.132,486 5.177,487 1.992,488 2.871,489 2.005,490 4.492,491 2.44,492 1.473,493 2.024,495 4.115,496 1.44,497 2.568,498 1.721,499 3.922,500 2.429,501 1.441,502 1.543,504 3.099,505 1.401,506 2.5,507 1.532,508 3.718,509 2.3,510 1.348,511 1.5,513 2.981,514 1.271,515 2.428,516 1.457,517 3.5,518 2.109,519 1.123,520 1.402,522 2.67,523 1.099,524 2.181,525 1.362,526 3.453,527 2,528 1,529 1.159,531 2.136,532 1,533 1.668,534 1,535 3.271,536 1.598,537 0.632,538 0.642,540 1.585,541 0.603,542 1.571,543 0.875,544 3.247,545 1.357,546 0.513,547 0.526,548 0.901,549 0.384,550 1.291,551 0.685,552 2.759,553 1,554 0.148,555 0.157,556 0.269,557 0.106,558 1.16,559 0.226,560 2.662,561 0.912,562 -0.024,563 -0.026,564 -0.064,565 -0.023,566 14.348,567 0.478,568 0.773,569 0.026,570 28.25,571 9,572 19.25,573 34.593,574 1.153,575 35.452,576 0.554,577 21.511,578 0.717,579 5.252,580 0.175,581 0.305,582 0.157,583 0.035,585 1.45,586 1.123,587 1.072,588 0.818,589 1.355,590 1.209,591 0.523,592 1.089,593 1.027,594 0.994,595 1.025,596 0.975,597 1.091,598 0.929,599 0.917,600 1.001,601 0.959,602 0.989,603 1.201,604 1.011,605 0.959,606 1.331,607 0.959,608 1.037,609 1.055,610 1.044,611 1.194,612 0.86,613 1.035,614 0.894,615 1.21,616 0.924,617 0.977,618 0.978,619 1.132,620 1.07,621 1.03,622 7,623 0.153,624 3.111,625 2.257,626 1.841,627 0.861,628 0.764,629 0.55,630 0.299,631 0.197,632 11709,633 29780,634 2.004,636 17,640 6,641 4,642 1.729,643 1.865,644 3.632,646 1,648 99.136,649 1.549,650 3.549,651 4.776,652 5.394,653 5.5,654 5.5,655 3.111,656 4.507,657 4.87,658 3.811,659 1657.65,660 8.502,661 23628.4,663 1,665 384,666 1.549,667 4.824,668 0.219,669 0.007,670 0.071,671 0.052,672 0.044,673 0.021,674 0.019,675 0.015,676 0.009,677 0.007,678 0.463,679 0.17,680 1,681 2,682 155.906,683 -0.064,684 -0.01,685 0.013,686 0.04,687 -0.104,688 0.043,689 -0.1,690 -0.059,691 -0.116,692 0.106,693 -0.091,694 0.082,695 -0.123,696 -0.052,697 -0.101,698 0.015,699 0.008,700 -0.014,701 -0.021,702 0.001,703 -0.049,704 -0.049,705 0.018,706 0.012,707 -0.061,708 0.014,709 -0.009,710 -0.058,711 -0.036,712 -0.073,713 -0.026,714 -0.065,715 -0.035,716 0.065,717 0.02,718 -0.057,719 0.047,720 -0.01,722 -0.039,723 0.06,724 -0.022,725 1.71,726 6.031,727 35.72,728 0.996,729 1.148,730 3.497,731 3.807,732 4.466,733 4.543,734 4.654,735 7.437,736 436.07,737 3.497,738 5.03,739 5.855,740 6.732,741 10.9,742 2,743 1,744 2,747 1,748 1,751 5,756 1,757 6,765 64,767 8,768 1,769 32,771 66,772 21,773 6,774 5,776 1,777 3,778 4,779 1,781 1,783 1,785 8,786 13,787 1,788 2,791 1,792 1,795 2,800 34,801 8,802 9,803 1,805 7,808 1,809 0.667,810 1,818 1,819 2,821 1,824 1,831 2,832 1,837 2,842 1,844 30,848 10,849 2,852 2,853 2,854 1,857 1,858 1.6,860 1,863 16.083,864 10.46,865 6.708,866 3.777,868 8.367,869 3.638,870 4.052,871 0.889,872 43,873 11.17,874 4.726,875 7.734,876 21.648,877 18.142,878 2.234,879 67.028,881 317.82,882 81.116,883 39.149,884 25.145,887 81.116,888 382.113,889 139.491,891 65.392,892 29.85,893 40.861,894 6.01} {0 CHEMBL287614,1 0.276,2 199.836,3 68.424,4 150.38,5 2.401,6 98.985,7 -0.084,8 3.396,10 3.396,11 158.76,12 1,13 1,14 0.668,17 0.964,18 0.138,19 0.644,20 0.866,21 1.064,23 0.324,25 2.063,27 -0.195,28 2.056,29 3,30 2,32 1,33 5.427,34 5.606,35 5.814,36 5.836,37 199.836,38 199.836,39 0.254,40 -2.13,41 -2.18,42 -2.16,43 0.9,44 0.81,45 9.168,46 5,47 5,51 1.19,55 2,56 4.063,59 5.724,60 188.772,61 0.163,62 1.846,63 3.946,64 -0.046,65 1.978,66 105.234,67 47.6,68 0.611,69 1.499,70 1,71 1,72 1,73 2,74 1,75 5.502,76 0.677,77 34.9,78 1.779,79 1.241,80 0.645,81 10.731,82 10.329,83 3.694,84 3.694,85 128.45,86 7.182,87 11.965,88 12.511,89 5.455,90 3.72,91 2.786,92 2.621,93 5.577,94 0.982,95 2.786,96 0.492,97 4.065,98 0.124,100 5.047,101 5.446,102 5.963,104 49.806,105 19.472,106 17.806,107 9.699,108 10.891,109 12.432,110 11.092,111 14.068,112 2,113 13.781,114 15.284,115 5.929,116 8.228,117 4.078,118 4.277,119 7.655,120 8.527,121 8.228,122 5.321,123 9.371,124 10.243,125 1.595,126 4.623,127 0.99,128 4.489,129 -0.043,130 2,131 7.239,132 1.597,133 0.908,134 1,135 5.103,136 1.487,137 0.938,138 1.433,139 0.188,140 0.303,141 3.866,142 3.908,143 1.976,144 5.201,145 4.489,146 4.489,147 39.34,148 5.196,149 2.347,150 1.466,151 1.708,152 1.446,154 9,155 7,156 2,157 1,158 5,159 4.504,160 0.545,162 4.504,163 4.725,164 4.504,165 1,166 1,167 8.034,168 0.171,169 17.341,170 13.961,171 13.294,172 1.144,173 0.5,174 0.076,175 4.789,176 5.319,177 4.304,178 1.848,179 12.599,180 1.715,181 0.276,182 1.063,183 0.354,184 6.565,185 48.598,186 219.62,187 28.656,188 8.178,190 386.924,191 38.694,192 1.153,193 1.376,194 1.429,195 7.477,196 3.912,197 1.71,198 14.455,199 0.349,200 0.122,201 129.161,202 7.534,203 4.228,204 4.356,205 3.912,206 3.73,207 5.309,208 3.692,209 4.967,210 4.187,211 4.121,212 6.03,213 4.058,214 4.263,215 6.203,216 4.208,217 5.435,218 4.284,219 4.298,220 6.306,221 4.182,222 4.245,223 4.17,224 4.086,225 4.981,226 5.202,227 4.054,228 4.05,229 6.199,230 3.979,231 4.912,232 5.127,233 4.013,234 4.038,235 6.094,236 3.957,237 4.94,238 5.174,239 4.005,240 4.053,241 6.228,242 3.973,243 0.144,244 0.983,245 16.504,246 5.612,247 27.357,248 7.497,249 0.565,250 1.513,251 28.833,252 9.872,253 75.601,254 0.717,255 95.827,256 0.634,257 1.892,258 113.139,259 1.252,260 1.71,261 12.697,262 0.803,263 1.454,264 10.511,265 130.975,266 0.72,267 1.422,268 36.322,269 10.2,270 115.318,271 13.776,272 0.868,273 1.43,274 34.636,275 10.28,276 146.399,277 14.522,278 51,279 49,280 0.275,281 0.636,282 0.805,283 0.844,284 0.851,285 0.851,286 3.531,288 1,289 1,292 5,298 2,300 2,301 5,302 1,311 2,312 1,319 2,320 4,322 1,323 5,324 2,325 8,329 5,332 4,333 4,337 9,341 6,344 5,345 11,347 2,349 1,352 7,355 1,356 1,358 3,361 1,362 7,366 2,369 1,370 6,373 3,374 6,380 9,385 3,387 1,388 2,390 3,395 2191,396 21.43,397 21.43,398 21.43,399 21.43,400 21.43,401 19.392,402 27.702,403 12.584,404 21.858,405 17.244,406 17.244,407 17.244,408 17.244,409 17.244,410 14.101,411 5.996,412 17.92,413 4.267,414 2.017,415 0.962,416 0.722,417 0.679,418 0.679,419 4.207,423 1,424 1,425 998,426 4.528,432 2.38,433 53.506,436 1,437 0.67,438 0.83,439 1,440 1,441 0.83,442 0.5,443 0.83,444 73,445 477,446 4.724,447 4.508,448 6.811,449 4.212,450 3.274,451 1.961,452 11.306,453 3.07,454 4.333,455 3.793,456 6.555,457 3.988,458 3.035,459 1.416,460 10.232,461 2.865,462 3.536,463 1.226,464 3.838,465 3.177,466 3.434,467 2.453,468 3.048,469 1.216,470 7.198,471 2.413,472 3.692,473 2.715,474 3.387,475 2.401,476 2.877,477 0.528,478 6.84,479 3.538,480 2.547,481 5.257,482 3.237,483 2.249,484 2.714,485 0.473,486 6.62,487 2.203,488 3.38,489 2.467,490 4.962,491 3.077,492 2.088,493 2.412,494 0.218,495 5.79,496 2.052,497 3.089,498 2.132,499 4.526,500 2.614,501 1.626,502 2.124,504 4.352,505 1.596,506 2.88,507 1.757,508 3.796,509 2.43,510 1.431,511 2.038,513 3.059,514 1.429,515 2.546,516 1.54,517 3.699,518 2.209,519 1.284,520 1.5,522 2.991,523 1.185,524 2.5,525 1.479,526 3.454,527 2,528 1,529 1.473,531 2.275,532 1,533 2,534 1.153,535 3.414,536 1.984,537 1,538 1,540 2.136,541 0.983,542 1.974,543 1.077,544 3.248,545 1.646,546 0.688,547 0.755,548 1.688,549 0.654,550 1.692,551 1,552 3.247,553 1.387,554 0.383,555 0.457,556 0.969,557 0.377,558 1.424,559 0.855,560 2.917,561 1.269,562 0.281,563 0.309,564 0.661,565 0.276,566 15.567,567 0.472,568 1.029,569 0.031,570 37.75,571 16.5,572 21.25,573 31.836,574 0.965,575 37.833,576 0.601,577 33.46,578 1.014,579 7.465,580 0.226,581 0.248,582 0.169,583 0.054,585 1.508,586 1.294,587 1.04,588 0.559,589 1.167,590 1.158,591 0.477,592 1.051,593 1,594 0.986,595 0.964,596 0.99,597 1.063,598 1.005,599 1.052,600 1.194,601 0.992,602 1.085,603 1.158,604 0.832,605 0.825,606 1.167,607 0.791,608 1.14,609 0.919,610 0.909,611 1.341,612 0.97,613 1.147,614 1.06,615 1.398,616 1.021,617 1.028,618 0.79,619 0.865,620 0.786,621 0.874,622 8.5,623 0.243,624 4,625 2.563,626 2.378,627 1.167,628 0.829,629 0.583,630 0.424,631 0.259,632 16065,633 46285,634 1.969,636 17,640 8,642 1.75,643 1.808,644 3.773,648 107.745,649 1.71,650 3.96,651 5.015,652 5.255,653 5.299,654 5.299,655 3.237,656 4.537,657 5.012,658 3.983,659 2103.17,660 8.768,661 32897.3,665 376.569,666 1.645,667 4.947,668 0.243,669 0.009,670 0.082,671 0.052,672 0.052,673 0.025,674 0.021,675 0.015,676 0.011,677 0.007,678 0.516,679 0.17,680 0.75,681 0.78,682 178.345,683 -0.004,684 -0.159,685 0.169,686 -0.05,687 -0.111,688 0.029,689 0.027,690 -0.009,691 -0.061,692 0.205,693 -0.093,694 0.062,695 -0.071,696 0.008,697 -0.093,698 -0.066,699 0.012,700 -0.143,701 -0.044,702 -0.083,703 0.125,704 0.072,705 0.124,706 0.11,707 0.15,708 0.143,709 -0.238,710 0.058,711 -0.091,712 0.056,713 -0.194,714 0.033,715 -0.151,716 0.037,717 -0.115,718 -0.168,719 -0.049,720 0.171,721 0.022,722 0.119,723 0.108,724 0.087,725 4.712,726 5.88,727 40.878,728 1.01,729 1.139,730 3.584,731 3.912,732 4.466,733 4.407,734 4.443,735 8.326,736 474.65,737 3.584,738 5.13,739 5.948,740 6.819,741 9.5,742 1,743 1,744 1,747 2,748 1,751 5,756 1,757 6,765 63,767 13,768 1,769 35,771 65,772 22,773 6,774 5,775 5,777 3,778 3,781 1,783 1,785 13,786 9,787 1,788 7,790 1,791 1,792 4,793 2,795 5,800 30,801 10,802 11,803 1,805 6,809 1,810 4,819 3,824 1,825 1,829 4,831 1,833 1,837 3,839 1,841 1,844 33,846 1,848 7,849 2,852 1,853 2,858 6.3,860 4,863 18.25,864 10.983,865 7.194,866 3.561,868 8.433,869 3.829,870 4.35,871 0.9,872 49,873 12.582,874 5.669,875 8.068,876 23.069,877 19.052,878 2.568,879 84.75,881 294.278,882 115.365,884 94.603,886 5.807,887 109.558,888 388.88,889 105.234,890 8.825,891 88.546,892 109.526,893 37.982,894 4.699} {0 CHEMBL28968,1 0.327,2 263.485,3 132.07,4 194.8,5 3.511,6 119.827,7 -0.026,8 3.475,10 3.475,11 194.8,12 1,13 2,14 0.779,17 0.976,18 0.163,19 0.633,20 0.805,21 1.069,23 0.321,25 2.171,27 -0.023,28 2.14,29 3,30 4,32 6,33 6.665,34 7.005,35 7.362,36 7.507,37 263.485,38 263.485,39 0.175,40 -3.65,41 -3.61,42 -3.44,43 2.415,44 5.833,45 11.857,46 7,47 7,51 1.024,55 4,56 4.139,59 5.484,60 204.256,61 0.174,62 1.954,63 4.06,64 -0.084,65 1.988,66 153.398,67 44.3,68 0.638,69 1.498,70 2,71 2,72 2,73 2,74 2,75 10.971,76 0.657,77 42,78 3.574,79 1.432,80 0.665,81 15.823,82 15.497,83 4.427,84 4.427,85 164.845,86 7.71,87 12.436,88 12.975,89 5.712,90 3.89,91 2.902,92 2.86,93 6.096,94 1.124,95 2.902,96 0.437,97 4.118,98 0.118,100 5.934,101 6.46,102 7.453,104 55.434,105 24,106 24.918,107 10.206,108 11.246,109 12.911,110 11.558,111 17.75,112 7,113 14.177,114 15.741,115 6.182,116 9.171,117 4.522,118 4.771,119 8.077,120 8.949,121 9.171,122 5.927,123 9.813,124 10.688,125 1.433,126 5.38,127 0.858,128 5.371,129 0.025,131 9.755,132 1.334,133 1.013,134 2,135 5.381,136 1.476,137 0.971,138 1.46,139 0.156,140 0.243,141 3.938,142 3.971,143 1.989,144 5.502,145 5.303,146 5.407,147 48.027,148 5.452,149 2.607,150 1.662,151 1.871,152 1.632,154 23,155 14,156 14,157 8,158 25,159 4.431,160 0.51,162 4.431,163 4.077,164 4.431,165 2,166 1,167 8.318,168 0.509,169 22.52,170 25.965,171 17.614,172 1.276,173 0.643,174 0.014,175 5.076,176 5.589,177 4.613,178 2.523,179 16.468,180 1.86,181 -3.154,182 0.906,183 0.302,184 6.783,185 52.511,186 209.843,187 20.808,188 10.869,190 702.888,191 60.705,192 1.425,193 1.593,194 1.61,196 4.114,197 1.571,198 13.551,199 3.742,200 14.005,201 183.54,202 7.521,203 4.561,204 4.685,205 4.117,206 4.096,207 5.725,208 4.081,209 5.239,210 4.471,211 4.477,212 6.237,213 4.435,214 4.539,215 6.519,216 4.55,217 5.665,218 4.55,219 4.631,220 6.557,221 4.569,222 4.656,223 4.657,224 4.608,225 5.581,226 5.794,227 4.722,228 4.718,229 6.804,230 4.676,231 5.628,232 5.833,233 4.788,234 4.794,235 6.851,236 4.754,237 5.689,238 5.895,239 4.842,240 4.879,241 6.961,242 4.825,243 0.102,244 1.297,245 17.432,246 7.643,247 22.381,248 9.925,249 0.411,250 2.035,251 31.671,252 13.155,253 59.437,254 0.944,255 134.379,256 0.791,257 2.615,258 130.232,259 1.087,260 2.739,261 18.205,262 1.18,263 2.942,264 19.092,265 188.05,266 1.161,267 3.104,268 62.97,269 20.55,270 180.46,271 27.234,272 1.174,273 3.326,274 66.107,275 22.587,276 223.528,277 30.538,278 61,279 72,280 0.232,281 0.543,282 0.692,283 0.813,284 0.883,285 0.897,286 3.915,288 1,292 1,293 3,301 16,302 4,304 1,307 1,310 1,311 3,312 1,313 1,319 1,320 4,322 2,323 5,324 4,325 26,328 1,329 8,331 2,332 5,333 21,337 10,340 2,341 8,342 11,344 3,345 12,347 3,349 6,351 3,352 13,355 2,356 1,358 8,361 3,362 15,365 2,366 2,367 10,369 2,370 15,373 2,374 17,376 2,380 19,384 2,385 18,387 6,388 7,390 8,395 6577,396 32.913,397 32.913,398 32.913,399 32.913,400 32.913,401 28.814,402 24.1,403 19.866,404 33.16,405 26.22,406 26.22,407 26.22,408 26.22,409 26.22,410 20.106,411 9.518,412 26.579,413 4.888,414 2.772,415 1.765,416 0.943,417 0.463,418 0.372,419 4.613,425 1416,426 6.042,428 135.513,430 261.956,431 270.154,432 1.823,433 68.906,436 0.25,437 0.33,438 0.33,439 0.5,440 0.5,441 0.17,443 0.3,444 106.5,445 664,446 4.511,447 3.849,448 6.525,449 4.097,450 3.106,451 1.992,452 10.279,453 3.077,454 4.499,455 3.754,456 6.487,457 4.054,458 3.057,459 1.939,460 10.123,461 3.046,462 3.629,463 1.888,464 4.035,465 3.472,466 3.768,467 2.777,468 3.391,469 1.38,470 8.847,471 2.747,472 3.891,473 3.1,474 3.609,475 2.607,476 3.203,477 1.2,478 8.283,479 3.755,480 2.904,481 5.292,482 3.395,483 2.394,484 3.006,485 0.363,486 6.754,487 2.392,488 3.659,489 2.814,490 5.207,491 3.144,492 2.233,493 2.902,494 0.198,495 6.248,496 2.108,497 3.477,498 2.732,499 5.097,500 3.097,501 2.077,502 2.843,503 0.129,504 5.843,505 2.073,506 3.458,507 2.366,508 4.669,509 3.072,510 2.07,511 2.615,512 0.031,513 5.178,514 2.03,515 3.194,516 2.179,517 4.657,518 2.901,519 1.918,520 2.427,522 5.053,523 1.874,524 3.118,525 2.019,526 4.414,527 2.618,528 1.618,529 2.381,531 4.312,532 1.618,533 3.032,534 1.879,535 4.239,536 2.522,537 1.532,538 2.298,540 3.845,541 1.518,542 2.93,543 1.774,544 4.107,545 2.514,546 1.522,547 2.087,548 3.639,549 1.503,550 2.857,551 1.618,552 3.822,553 2.448,554 1.453,555 1.973,556 3.12,557 1.442,558 2.771,559 1.532,560 3.725,561 2.351,562 1.368,563 1.903,564 3.087,565 1.339,566 22.967,567 0.469,568 1.171,569 0.024,570 62.5,571 31.5,572 31,573 51.083,574 1.043,575 52.633,576 0.598,577 63.764,578 1.301,579 12.803,580 0.261,581 0.222,582 0.115,585 1.193,586 1.014,587 0.917,588 0.586,589 1.167,590 1.15,591 0.538,592 1.019,593 0.935,594 1.038,595 0.957,596 1.056,597 0.988,598 1.263,599 1.056,600 1.009,601 1.285,602 0.998,603 1.124,604 1.095,605 1.021,606 1.086,607 0.977,608 1.01,609 0.938,610 0.919,611 1.415,612 0.953,613 1.037,614 0.94,615 1.518,616 0.928,617 1.14,618 1.044,619 1.001,620 1.025,621 0.994,622 9.5,623 0.643,624 4.889,625 3.167,626 2.814,627 1.629,628 1.336,629 1.182,630 0.966,631 0.694,632 41548,633 114245,634 2.051,636 21,639 3,640 8,642 1.859,643 1.922,644 3.679,648 138.288,649 1.571,650 3.688,651 4.695,652 5.516,653 5.996,654 6.087,655 3.054,656 5.125,657 5.586,658 3.906,659 4593.23,660 10.004,661 92950.2,665 568.43,666 1.398,667 5.546,668 0.179,669 0.006,670 0.068,671 0.043,672 0.038,673 0.02,674 0.015,675 0.013,676 0.01,677 0.007,678 0.399,679 0.17,680 0.5,681 1.236,682 289.98,683 -0.088,684 0.015,685 0.016,686 0.049,687 -0.081,688 0.057,689 -0.045,690 0.021,691 -0.109,692 0.083,693 0.024,694 0.109,695 -0.065,696 0.022,697 -0.066,698 -0.13,699 -0.061,700 -0.028,701 -0.141,702 -0.03,703 0.081,704 -0.094,705 0.035,706 -0.05,707 0.153,708 -0.019,709 -0.038,710 -0.009,711 0.013,712 0.016,713 -0.059,714 0.024,715 -0.101,716 0.054,717 -0.022,718 -0.112,719 0.015,720 -0.039,721 -0.009,722 -0.04,723 0.098,724 -0.028,725 2.457,726 7.198,727 62.791,728 1.006,729 1.127,730 3.989,731 4.29,732 4.99,733 5.03,734 5.165,735 8.808,736 661.83,737 3.989,738 5.525,739 6.358,740 7.223,741 8,742 2,747 3,748 1,749 1,750 4,751 16,752 1,754 1,756 3,757 27,758 1,765 88,767 32,768 4,769 53,771 92,772 37,773 23,774 16,775 1,777 5,778 7,781 1,785 28,786 9,788 5,792 4,794 1,795 5,800 39,801 12,802 12,805 7,809 0.6,810 5,811 1,818 1,819 4,821 1,822 1,824 3,831 2,837 3,841 1,844 49,848 5,849 3,852 3,858 5.7,860 4,862 1,863 25.5,864 15.483,865 10.861,866 5.104,868 12.144,869 4.284,870 4.854,871 0.889,872 74,873 18.359,874 7.997,875 7.918,876 34.095,877 27.761,878 2.418,879 118.5,881 376.675,882 217.353,884 110.087,887 217.353,888 486.762,889 153.398,890 8.825,891 151.62,892 141.633,893 39.954,894 7.848} {0 CHEMBL294121,1 0.324,2 110.796,3 15.759,4 89.08,5 -0.292,6 16.786,7 -0.097,8 3.905,9 1,10 3.905,11 97.46,14 0.575,16 1,17 1.028,18 0.066,19 0.682,20 0.683,21 0.785,23 0.362,25 2.028,27 -0.09,28 2.065,29 3,32 5,33 6.543,34 6.896,35 7.179,36 7.149,37 110.796,38 94.011,39 0.126,40 -3.68,41 -3.65,42 -3.47,43 2.447,44 5.99,45 11.462,46 1,47 1,51 1.069,55 1,56 4.205,59 5.952,60 69.458,61 0.183,62 2.013,63 4.099,64 0.109,65 1.969,66 41.338,67 42.1,68 0.658,69 1.563,76 0.584,77 40.4,78 3.203,79 1.388,80 0.693,81 10.756,82 10.369,83 4.277,84 4.277,85 55.094,86 7.571,87 12.392,88 12.912,89 5.2,90 3.897,91 2.934,92 2.828,93 6.24,94 0.786,95 2.934,96 0.373,97 4.196,98 0.112,100 5.668,101 6.176,102 7.205,103 1,104 37.531,105 15.583,106 15.032,107 10.266,108 11.543,109 13.153,110 11.488,111 13.822,113 14.578,114 16.139,115 6.378,116 9.632,117 4.331,118 4.564,119 7.889,120 8.791,121 9.632,122 5.506,123 9.687,124 10.589,125 0.857,126 5.139,127 0.708,128 5.124,129 0.122,131 4.286,132 0.758,133 1.06,134 1,135 4.989,136 1.555,137 1.012,138 1.462,139 0.142,140 0.23,141 3.888,142 3.918,143 1.987,144 4.997,145 5.124,146 5.209,147 38.631,148 5.103,149 2.19,150 1.497,151 1.736,152 1.266,154 9,155 1,157 1,158 3,159 4.821,160 0.788,162 4.821,163 4.751,164 4.821,167 8.504,168 0.432,169 15.576,170 16.594,171 10.727,172 1.288,173 0.606,174 0.074,175 4.749,176 5.168,177 4.34,178 1.806,179 13.433,180 1.755,182 1.02,183 0.34,184 6.157,185 42.798,186 99.115,187 25.834,188 7.538,190 339.552,191 39.164,192 1.112,193 1.369,194 1.357,196 4.351,197 1.79,198 13.939,199 3.453,200 11.921,201 127.803,202 8.527,203 4.166,204 4.27,205 3.974,206 3.746,207 5.205,208 3.712,209 4.914,210 4.344,211 4.169,212 5.952,213 4.125,214 4.404,215 6.118,216 4.246,217 5.295,218 4.319,219 4.289,220 6.299,221 4.208,222 4.189,223 4.204,224 4.097,225 4.946,226 5.181,227 4.093,228 4.136,229 5.92,230 3.998,231 4.838,232 5.085,233 4.068,234 3.968,235 6.115,236 3.856,237 4.572,238 4.765,239 3.957,240 3.86,241 5.708,242 3.774,243 0.114,244 0.905,245 12.381,246 5.32,247 17.138,248 6.226,249 0.548,250 1.509,251 23.223,252 8.591,253 51.671,254 0.537,255 53.413,256 0.811,257 1.82,258 122.026,259 0.814,260 1.637,261 12.626,262 0.489,263 1.556,264 13.095,265 64.497,266 0.883,267 1.342,268 34.241,269 11.053,270 128.872,271 14.675,272 0.255,273 1.129,274 22.919,275 8.729,276 33.602,277 10.729,278 26,279 55,280 0.289,281 0.59,282 0.721,283 0.821,284 0.832,285 0.832,286 3.532,291 1,292 6,301 8,302 3,307 1,308 1,311 2,319 5,320 4,324 3,325 11,329 11,332 2,333 8,337 11,342 2,344 3,345 11,352 6,355 1,361 6,362 8,374 8,380 1,385 6,390 2,395 1832,396 22.013,397 22.013,398 22.013,399 22.013,400 22.013,401 19.623,402 21.989,403 12.466,404 22.669,405 18.203,406 18.203,407 18.203,408 18.203,409 18.203,410 14.348,411 5.865,412 19.303,413 4.043,414 2.179,415 1.368,416 0.75,417 0.68,418 0.68,419 4.233,421 1,424 1,425 1022,426 3.742,428 191.23,430 158.612,432 2.309,433 44.376,436 1,437 0.83,438 1,439 0.8,440 0.5,441 1,442 1,443 0.88,444 71.833,445 460,446 4.952,447 4.729,448 7.672,449 4.448,450 3.53,451 1.2,452 13.648,453 3.221,454 4.392,455 3.694,456 6.466,457 4.01,458 3.041,459 1.032,460 9.982,461 2.959,462 3.337,463 0.521,464 4.164,465 3.053,466 3.858,467 2.889,468 3.504,469 0.4,470 9.388,471 2.783,472 3.596,473 2.709,474 3.27,475 2.325,476 3.003,477 0.293,478 6.711,479 3.543,480 2.543,481 5.259,482 3.08,483 2.184,484 2.76,486 6.2,487 1.946,488 3.224,489 2.36,490 5.015,491 2.946,492 1.999,493 2.357,495 5.733,496 1.821,497 3.053,498 2.093,499 4.949,500 2.67,501 1.74,502 2.291,504 5.451,505 1.591,506 2.957,507 1.866,508 4.403,509 2.511,510 1.526,511 2.089,513 4.29,514 1.499,515 2.717,516 1.58,517 4.228,518 2.193,519 1.224,520 1.704,522 3.57,523 1.173,524 2.5,525 1.531,526 3.873,527 2.057,528 1.142,529 1.5,531 2.799,532 1.043,533 2.458,534 1.257,535 3.608,536 2,537 1,538 1.346,540 2.328,541 1,542 2.257,543 1.146,544 3.414,545 1.967,546 1,547 1.107,548 2.275,549 0.965,550 2.002,551 1.095,552 3.414,553 1.936,554 0.962,555 1,556 2.275,557 0.93,558 2,559 1,560 3.388,561 1.688,562 0.687,563 0.893,564 1.809,565 0.681,566 16.048,567 0.486,568 1.019,569 0.031,570 42.5,571 20,572 22.5,573 28.843,574 0.874,575 35.552,576 0.624,577 35.023,578 1.061,579 8.286,580 0.251,581 0.228,582 0.138,583 0.052,585 1.514,586 1.183,587 0.936,588 0.739,589 1.01,590 0.766,591 0.531,592 0.895,593 1.106,594 1.183,595 1.229,596 0.765,597 1.071,598 1.619,599 1.1,600 1.046,601 1.837,602 1.033,603 1.261,604 0.963,605 0.971,606 1.482,607 1.051,608 0.751,609 1.047,610 1.084,611 0.46,612 0.777,613 0.6,614 0.798,615 0.549,616 0.843,617 0.789,618 1.318,619 0.835,620 1.169,621 1.06,622 8,623 0.195,624 5.556,625 3.035,626 2.038,627 1.188,628 0.935,629 0.542,630 0.406,631 0.225,632 17701,633 50882,634 2.105,636 23,642 1.747,643 1.951,644 3.736,646 1,648 102.029,649 1.79,650 3.654,651 4.465,652 5.083,653 5.153,654 5.153,655 3.268,656 4.658,657 5.015,658 3.951,659 2086.17,660 8.75,661 31981.8,665 332.475,666 1.6,667 4.962,668 0.216,669 0.007,670 0.101,671 0.054,672 0.041,673 0.028,674 0.025,675 0.015,676 0.012,677 0.007,678 0.506,679 0.33,680 0.75,681 0.565,682 177.54,683 0.05,684 -0.298,685 0.144,686 -0.123,687 -0.093,688 -0.008,689 0.149,690 0.088,691 0.153,692 0.165,693 -0.013,694 -0.014,695 -0.129,696 -0.131,697 0.052,698 -0.302,699 -0.154,700 -0.055,701 -0.257,702 -0.092,703 -0.107,704 0.006,705 -0.102,706 -0.004,707 -0.168,708 -0.092,709 0.036,710 -0.135,711 0.101,712 -0.08,713 -0.039,714 -0.059,715 0.495,716 0.117,717 0.292,718 0.434,719 0.171,720 -0.319,721 0.073,722 -0.162,723 0.098,724 -0.069,725 4.609,726 6.121,727 38.957,728 1.013,729 1.125,730 3.638,731 4.025,732 4.754,733 4.883,734 5.043,735 8.189,736 486.04,737 3.638,738 5.22,739 6.098,740 6.999,741 8.8,744 2,747 1,748 1,750 2,751 8,753 1,756 4,757 16,759 1,765 57,767 20,768 2,769 37,771 61,772 23,773 14,774 7,775 2,777 5,778 6,779 1,785 16,786 7,788 4,790 1,792 3,794 1,795 2,800 24,801 7,802 10,803 2,805 5,806 1,809 0.8,810 3,815 1,818 2,819 3,821 1,833 1,837 4,839 1,841 1,842 1,844 33,846 1,848 6,853 3,857 1,858 5.3,860 3,863 16.917,864 10.526,865 6.972,866 3.387,868 5.954,869 3.912,870 4.562,871 1,872 56,873 12.549,874 5.799,875 7.859,876 23.462,877 20.17,878 2.359,879 77.861,881 270.735,882 125.391,883 39.149,884 69.458,886 5.807,887 119.584,888 379.342,889 41.338,890 8.396,891 81.617,892 76.49,893 51.781,894 5} {0 CHEMBL295221,1 0.336,2 259.918,3 35.812,4 184.3,5 0.239,6 60.694,7 -0.055,8 3.815,9 1,10 3.815,11 209.6,14 0.775,15 1,17 0.933,18 0.171,19 0.665,20 0.678,21 0.825,22 1,23 0.361,24 1.455,25 2.026,27 -0.117,28 2.096,29 3,32 4,33 6.181,34 6.441,35 6.624,36 6.953,37 259.918,38 258.142,39 0.06,40 -4.56,41 -4.48,42 -4.22,43 3.329,44 11.084,45 11.113,46 2,47 2,51 1.148,53 22,54 9.135,56 4.062,59 5.874,60 200.576,61 0.194,62 1.884,63 3.915,64 0.118,65 1.983,66 72.656,67 38.9,68 0.66,69 1.527,76 0.635,77 38.9,78 2.427,79 1.279,80 0.669,81 13.072,82 12.684,83 3.929,84 3.929,85 47.107,86 7.519,87 12.802,88 13.299,89 5.438,90 3.907,91 2.932,92 2.849,93 6.035,94 0.875,95 2.932,96 0.43,97 4.04,98 0.11,100 5.692,101 6.048,102 7.22,103 1,104 43.739,105 15.176,106 14.774,107 9.961,108 10.997,109 12.548,110 11.861,111 14.312,112 1,113 13.745,114 15.205,115 6.443,116 9.904,117 4.585,118 4.844,119 8.155,120 9.075,121 9.904,122 5.929,123 9.997,124 10.928,125 1.118,126 5.233,127 0.879,128 5.663,129 0.04,130 1,131 6.252,132 0.915,133 1.08,134 5,135 5.097,136 1.503,137 1.011,138 1.426,139 0.155,140 0.243,141 3.904,142 3.928,143 1.979,144 5.29,145 5.497,146 5.808,147 30.997,148 5.27,149 2.521,150 1.458,151 1.718,152 1.474,154 10,155 3,156 1,157 1,158 5,159 4.079,160 0.568,162 4.079,163 4.077,164 4.079,167 8.205,168 0.354,169 14.287,170 16.998,171 11.605,172 1.222,173 0.557,174 -0.069,175 4.934,176 5.224,177 4.393,178 1.89,179 12.831,180 1.73,181 -1.189,182 0.893,183 0.298,184 6.71,185 44.964,186 230.215,187 32.424,188 9.968,190 455.294,191 39.96,192 1.14,193 1.452,194 1.473,196 4.271,197 1.819,198 14.455,199 2.098,200 4.401,201 159.519,202 8.676,203 4.413,204 4.503,205 4.119,206 3.885,207 5.648,208 3.906,209 5.066,210 4.495,211 4.235,212 6.216,213 4.25,214 4.638,215 6.375,216 4.392,217 5.417,218 4.645,219 4.408,220 6.599,221 4.42,222 4.645,223 4.396,224 4.413,225 5.255,226 5.413,227 4.633,228 4.44,229 6.521,230 4.432,231 5.363,232 5.53,233 4.702,234 4.465,235 6.668,236 4.472,237 5.322,238 5.481,239 4.668,240 4.495,241 6.631,242 4.48,243 0.349,244 1.086,245 11.834,246 6.662,247 26.675,248 6.997,249 1.113,250 1.644,251 28.937,252 10.448,253 85.419,254 1.177,255 84.155,256 1.617,257 2.073,258 145.429,259 2.079,260 2.013,261 13.964,262 1.532,263 2.086,264 14.714,265 145.053,266 2.1,267 2.228,268 49.13,269 15.139,270 184.161,271 17.344,272 1.759,273 2.194,274 43.758,275 15.47,276 158.612,277 17.274,278 75,279 69,280 0.281,281 0.649,282 0.817,283 0.877,284 0.887,285 0.887,286 3.81,288 1,291 2,292 4,294 1,295 1,299 1,300 1,301 8,302 3,311 4,314 1,315 3,316 1,317 1,318 1,319 6,320 10,323 3,324 2,325 11,326 2,329 11,332 3,333 5,334 2,336 3,337 14,340 1,341 4,342 2,343 1,344 7,345 15,349 3,351 7,352 11,353 1,355 2,358 3,361 12,362 14,365 1,367 1,370 4,373 8,374 12,375 1,380 4,384 5,385 15,386 1,388 3,390 2,393 1,395 4914,396 29.653,397 29.653,398 29.653,399 29.653,400 29.653,401 26.799,402 31.442,403 17.13,404 30.606,405 23.456,406 23.456,407 23.456,408 23.456,409 23.456,410 18.958,411 7.804,412 24.819,413 4.351,414 1.959,415 0.875,416 0.486,417 0.42,418 0.42,419 4.505,425 1357,426 5.05,427 91.515,428 131.01,429 189.273,432 2.207,433 76.249,436 0.5,437 0.5,438 0.5,439 0.8,440 1,441 0.33,443 0.52,444 100,445 636,446 4.874,447 4.471,448 8.132,449 4.731,450 3.794,451 3.287,452 15.914,453 3.55,454 4.356,455 4.417,456 6.779,457 4,458 3.029,459 2.169,460 11.012,461 2.946,462 3.727,463 1.727,464 4.18,465 3.577,466 3.783,467 2.809,468 3.756,469 1.437,470 8.592,471 2.774,472 4.163,473 3.574,474 3.706,475 2.782,476 3.61,477 1.32,478 8.228,479 3.703,480 3.179,481 5.627,482 3.363,483 2.38,484 3.039,485 1.154,486 6.932,487 2.335,488 3.436,489 2.928,490 5.375,491 3.071,492 2.111,493 2.654,494 0.964,495 6.785,496 2.017,497 3.346,498 2.835,499 5.312,500 3.03,501 2.069,502 2.445,503 0.86,504 5.887,505 1.965,506 3.035,507 2.793,508 5.069,509 2.773,510 1.847,511 2.106,512 0.676,513 5.562,514 1.694,515 2.937,516 2.724,517 5.023,518 2.547,519 1.623,520 2.058,521 0.636,522 4.996,523 1.476,524 2.829,525 2.251,526 4.179,527 2.502,528 1.54,529 1.834,530 0.326,531 3.673,532 1.47,533 2.784,534 2.012,535 4.118,536 2.299,537 1.399,538 1.789,539 0.045,540 3.33,541 1.27,542 2.69,543 1.959,544 3.933,545 2.267,546 1.284,547 1.718,548 3.025,549 1.203,550 2.558,551 1.884,552 3.787,553 2.091,554 1.124,555 1.581,556 2.699,557 1.082,558 2.534,559 1.877,560 3.613,561 2.053,562 1.055,563 1.5,564 2.436,565 1.045,566 20.233,567 0.46,568 1.149,569 0.026,570 53.75,571 24.5,572 29.25,573 44.621,574 1.014,575 48.767,576 0.677,577 54.585,578 1.241,579 11.226,580 0.255,581 0.227,582 0.157,583 0.025,585 1.242,586 1.094,587 0.943,588 0.901,589 1,590 0.967,591 0.581,592 0.868,593 1.143,594 0.838,595 1.11,596 0.802,597 1.017,598 1.254,599 1.211,600 1.226,601 1.224,602 1.06,603 1.343,604 0.945,605 0.891,606 1.367,607 0.929,608 0.886,609 1.065,610 1.036,611 1.11,612 0.926,613 0.974,614 0.915,615 1.145,616 0.908,617 1.116,618 0.993,619 1,620 0.958,621 0.988,622 9,623 0.417,624 6.556,625 4.757,626 3.005,627 2.399,628 1.401,629 1.1,630 0.927,631 0.599,632 32133,633 110343,634 2.038,636 22,637 1,640 3,642 1.829,643 1.879,644 3.754,648 130.984,649 1.819,650 4.211,651 5.295,652 5.684,653 5.75,654 5.75,655 3.237,656 5.079,657 5.423,658 3.997,659 3780.85,660 9.653,661 69803.4,665 444.235,666 1.606,667 5.371,668 0.188,669 0.007,670 0.098,671 0.064,672 0.041,673 0.033,674 0.019,675 0.014,676 0.012,677 0.009,678 0.485,679 0.17,680 0.5,681 0.959,682 253.866,683 -0.042,684 -0.043,685 0.055,686 -0.053,687 -0.061,688 -0.016,689 0.097,690 0.076,691 0.082,692 0.084,693 0.07,694 -0.076,695 0.073,696 -0.062,697 0.009,698 -0.14,699 -0.15,700 -0.176,701 -0.095,702 -0.117,703 -0.097,704 0.019,705 -0.053,706 0.056,707 -0.036,708 -0.008,709 0.055,710 -0.075,711 0.026,712 -0.085,713 -0.065,714 -0.063,715 0.017,716 0.057,717 0.01,718 -0.064,719 0.036,720 0.006,721 -0.046,722 0.027,723 0.043,724 -0.028,725 3.18,726 6.784,727 63.318,728 1.033,729 1.13,730 3.892,731 4.248,732 5.056,733 5.204,734 5.375,735 8.721,736 624.69,737 3.892,738 5.46,739 6.34,740 7.248,741 8.3,747 2,749 3,751 8,752 3,756 5,757 17,760 1,764 1,765 72,766 1,767 22,768 2,769 48,771 76,772 28,773 13,774 8,775 5,777 5,778 6,781 1,785 19,786 9,788 5,792 4,795 6,800 28,801 14,802 16,803 1,805 6,809 0.8,810 9,817 1,818 1,819 3,820 1,825 1,827 1,829 1,830 1,835 1,836 2,837 4,838 1,839 1,841 3,844 44,847 1,848 4,849 1,850 4,851 1,852 1,853 1,854 1,858 12.5,859 1,860 4,861 2,862 2,863 23.417,864 13.95,865 9.833,866 4.039,868 9.676,869 4.135,870 4.694,871 0.9,872 74,873 16.495,874 7.353,875 8.097,876 29.901,877 24.18,878 2.597,879 114.25,881 306.049,882 189.757,884 187.263,886 32.22,887 157.538,888 493.311,889 72.656,890 28.105,891 75.81,892 235.274,893 42.455,894 5} {0 CHEMBL306448,1 0.301,2 170.647,3 44.818,4 110.26,5 0.162,6 60.694,7 -0.026,8 3.126,10 3.126,11 110.26,14 0.701,17 0.927,18 0.125,19 0.649,20 0.89,21 1.154,23 0.336,25 2.097,27 -0.065,28 2.097,29 1,30 9,32 1,33 5.06,34 5.185,35 5.223,36 5.396,37 170.647,38 170.647,39 0.182,40 -4.16,41 -4.1,42 -3.88,43 2.926,44 8.564,45 8.821,46 2,47 2,51 1.036,54 9.746,55 2,56 4.056,59 5.542,60 178.576,61 0.178,62 1.685,63 3.88,64 -0.098,65 2.01,66 27.384,67 51.9,68 0.586,69 1.491,76 0.551,77 36.4,78 0.885,79 1.112,80 0.623,81 13.651,82 13.451,83 3.444,84 3.444,85 62.829,86 6.815,87 12.259,88 12.784,89 5.622,90 3.577,91 2.606,92 2.529,93 5.421,94 1.527,95 2.606,96 0.36,97 4.012,98 0.121,100 4.953,101 5.252,102 5.479,104 52.213,105 24.633,106 23.159,107 8.997,108 9.844,109 11.349,110 11.36,111 16.356,112 10,113 12.372,114 13.791,115 5.995,116 8.404,117 4.277,118 4.477,119 7.818,120 8.698,121 8.404,122 5.342,123 9.578,124 10.468,125 1.195,126 4.632,127 0.996,128 4.977,129 -0.024,130 3,131 7.188,132 1.154,133 1.093,134 2,135 5.367,136 1.477,137 0.975,138 1.446,139 0.141,140 0.233,141 3.851,142 3.915,143 2.018,144 5.37,145 4.828,146 5.03,147 50.213,148 5.426,149 2.463,150 1.665,151 1.837,152 1.513,154 16,155 2,156 1,157 1,158 1,159 3.717,160 0.595,162 3.717,163 3.947,164 3.717,167 7.295,168 0.15,169 24.892,170 22.116,171 18.137,172 0.973,173 0.324,174 -0.069,175 5.021,176 5.62,177 4.488,178 2.218,179 16.582,180 1.864,181 -1.268,182 1.037,183 0.346,184 6.567,185 54.467,186 213.891,187 29.528,188 11.477,190 467.138,191 47.641,192 1.153,193 1.393,194 1.429,196 3.896,197 1.499,198 17.459,199 3.05,200 9.305,201 138.97,202 6.659,203 4.413,204 4.545,205 3.869,206 3.892,207 5.406,208 3.857,209 5.222,210 4.195,211 4.314,212 6.003,213 4.23,214 4.271,215 6.256,216 4.37,217 5.681,218 4.242,219 4.444,220 6.469,221 4.33,222 4.226,223 4.383,224 4.272,225 5.301,226 5.55,227 4.154,228 4.357,229 6.265,230 4.249,231 5.309,232 5.55,233 4.173,234 4.299,235 6.443,236 4.21,237 5.239,238 5.486,239 4.082,240 4.209,241 6.339,242 4.118,243 0.032,244 1.114,245 18.115,246 7.243,247 10.119,248 10.329,249 0.518,250 1.806,251 34.797,252 12.165,253 57.101,254 0.556,255 73.386,256 0.798,257 2.166,258 134.708,259 1.293,260 2.016,261 15.533,262 0.542,263 1.959,264 14.819,265 96.596,266 0.979,267 1.894,268 49.276,269 13.757,270 152.047,271 20.608,272 0.874,273 1.736,274 45.994,275 12.658,276 122.9,277 19.092,278 27,279 54,280 0.233,281 0.491,282 0.697,283 0.834,284 0.872,285 0.872,286 3.641,289 2,292 6,293 1,301 5,302 1,311 3,312 1,316 1,317 1,319 5,320 4,321 1,323 1,324 2,325 16,326 1,329 5,332 3,333 13,334 1,336 2,337 7,338 3,341 2,342 9,343 1,344 6,345 8,347 3,349 7,350 1,352 8,358 5,359 1,361 3,362 11,363 1,365 2,367 1,368 1,370 3,371 1,373 1,374 11,377 1,380 1,384 1,385 12,386 1,388 2,393 1,395 3079,396 25.07,397 25.07,398 25.07,399 25.07,400 25.07,401 23.795,402 28.877,403 15.133,404 25.396,405 19.719,406 19.719,407 19.719,408 19.719,409 19.719,410 17.656,411 7.178,412 20.185,413 4.767,414 3.102,415 1.775,416 0.893,417 0.649,418 0.649,419 4.333,424 1,425 1384,426 4.472,427 108.652,432 2.904,433 54.631,436 0.75,437 0.5,438 0.67,439 0.9,440 1,441 0.83,442 1,443 0.81,444 81,445 646,446 4.542,447 4.174,448 7.232,449 4.397,450 3.428,451 2.379,452 12.748,453 3.316,454 3.982,455 3.722,456 6.166,457 3.802,458 2.849,459 1.982,460 8.907,461 2.712,462 3.634,463 1.94,464 3.801,465 3.483,466 3.521,467 2.521,468 2.955,469 1.659,470 6.984,471 2.519,472 3.526,473 2.718,474 3.493,475 2.506,476 2.626,477 0.605,478 6.965,479 3.457,480 2.578,481 5.34,482 3.114,483 2.102,484 2.507,485 0.555,486 6.113,487 2.102,488 2.978,489 2.521,490 5.105,491 2.83,492 1.843,493 2.12,494 0.4,495 5.445,496 1.811,497 2.936,498 2.239,499 4.287,500 2.674,501 1.693,502 1.952,503 0.273,504 4.036,505 1.659,506 2.663,507 1.996,508 4.024,509 2.519,510 1.535,511 1.663,513 3.343,514 1.506,515 2.591,516 1.772,517 3.747,518 2.424,519 1.447,520 1.558,522 3.174,523 1.413,524 2.5,525 1.748,526 3.674,527 2.259,528 1.265,529 1.5,531 2.861,532 1.249,533 2.405,534 1.557,535 3.614,536 2.057,537 1.03,538 1.369,540 2.612,541 1.042,542 2.384,543 1.525,544 3.479,545 2,546 1,547 1.251,548 2.275,549 1,550 2.041,551 1.146,552 3.414,553 1.967,554 1,555 1,556 2.136,557 0.965,558 2,559 1.138,560 3.247,561 1.956,562 1,563 1,564 2.136,565 0.953,566 17.267,567 0.467,568 0.806,569 0.022,570 36,571 12,572 24,573 42.432,574 1.147,575 43.333,576 0.563,577 29.494,578 0.797,579 6.476,580 0.175,581 0.31,582 0.097,585 1.569,586 1.298,587 1.147,588 0.535,589 1.214,590 1.175,591 0.442,592 0.778,593 1.067,594 0.945,595 1.076,596 0.763,597 1.039,598 1.135,599 1.022,600 1.025,601 1.175,602 1.005,603 0.999,604 0.856,605 0.892,606 1.1,607 0.927,608 1.012,609 1.054,610 1.016,611 1.416,612 0.981,613 1.104,614 0.961,615 1.491,616 0.98,617 1.457,618 0.983,619 1.079,620 0.934,621 0.946,622 5.5,623 0.144,624 3.778,625 3.063,626 2.16,627 1.312,628 0.851,629 0.549,630 0.542,631 0.372,632 25074,633 57377,634 2.054,635 14,636 18,639 3,640 3,642 1.776,643 1.93,644 4.029,648 115.45,649 1.499,650 3.165,651 4.492,652 5.374,653 5.617,654 5.617,655 3.513,656 4.831,657 5.172,658 4.251,659 2831.43,660 9.078,661 50416.4,665 482.543,666 1.374,667 5.143,668 0.138,669 0.004,670 0.073,671 0.057,672 0.043,673 0.027,674 0.018,675 0.012,676 0.013,677 0.009,678 0.393,679 0.33,680 0.88,681 0.672,682 210.122,683 -0.034,684 -0.212,685 0.045,686 -0.051,687 -0.001,688 -0.002,689 0.005,690 -0.044,691 -0.077,692 0.107,693 0.03,694 -0.028,695 0.017,696 -0.058,697 -0.014,698 -0.032,699 -0.017,700 -0.058,701 -0.018,702 -0.036,703 0.209,704 0.099,705 0.047,706 0.062,707 0.172,708 0.03,709 -0.098,710 -0.107,711 -0.016,712 -0.062,713 -0.099,714 -0.03,715 -0.04,716 -0.009,717 -0.055,718 -0.066,719 -0.042,720 -0.032,721 -0.028,722 -0.005,723 -0.114,724 -0.014,725 2.791,726 6.049,727 59.134,728 0.999,729 1.137,730 3.714,731 4.007,732 4.654,733 4.625,734 4.745,735 9.9,736 512.72,737 3.714,738 5.242,739 6.084,740 6.952,741 5.2,743 1,747 3,751 5,756 1,757 6,765 77,766 1,767 10,768 1,769 40,771 80,772 28,773 6,774 5,777 4,778 4,780 1,783 2,785 10,786 18,787 2,788 4,792 4,795 4,800 40,801 9,802 9,805 4,807 1,809 1,810 5,817 1,819 3,825 1,826 1,832 1,835 1,837 4,844 37,847 1,848 15,849 1,852 3,853 3,858 6.5,859 1,860 4,863 19.167,864 13.133,865 8.306,866 5.189,868 10.127,869 3.871,870 4.27,871 0.917,872 54,873 14.014,874 6.17,875 7.86,876 26.928,877 22.913,878 2.36,879 87.333,881 447.302,882 100.607,884 143.263,887 100.607,888 590.565,889 27.384,891 65.392,892 153.582,893 3.186,894 6.51} {0 CHEMBL317917,1 0.322,2 127.58,3 40.024,4 102.7,5 0.966,6 64.569,7 0.139,8 3.666,9 1,10 3.666,11 184.48,12 1,13 1,14 0.915,17 1.006,18 0.151,19 0.642,20 0.717,21 0.815,22 1,23 0.344,24 1.704,25 1.944,27 0.07,28 1.999,30 1,33 6.579,34 6.989,35 7.427,36 7.857,37 127.58,38 125.803,39 0.101,40 -4.44,41 -4.37,42 -4.12,43 3.212,44 10.32,45 11.584,46 3,47 3,51 1.032,56 4.094,59 5.405,60 34.542,61 0.195,62 2.01,63 3.978,64 0.111,65 1.747,66 116.58,67 40,68 0.682,69 1.513,70 1,71 1,72 1,73 1,74 1,75 5.683,76 1.066,77 40,78 3.795,79 1.487,80 0.735,81 9.364,82 8.822,83 4.163,84 4.163,85 108.894,86 7.345,87 12.255,88 12.771,89 4.833,90 3.635,91 2.71,92 2.518,93 5.831,94 0.813,95 2.71,96 0.538,97 4.061,98 0.108,99 1,100 5.712,101 6.133,102 8.215,104 23.016,105 10.079,106 9.998,107 9.876,108 10.965,109 12.571,110 11.345,111 11.366,112 1,113 13.845,114 15.354,115 6.087,116 8.806,117 4.174,118 4.477,119 7.724,120 8.627,121 8.806,122 5.322,123 9.531,124 10.438,125 0.849,126 5.081,127 0.898,128 5.193,129 -0.143,131 4.426,132 1.105,133 1.036,134 2,135 4.613,136 1.496,137 0.861,138 1.364,139 0.193,140 0.299,141 3.757,142 3.788,143 1.739,144 4.678,145 5.056,146 5.283,147 22.856,148 4.669,149 1.972,150 1.497,151 1.541,152 1.266,154 4,155 2,156 2,157 2,158 6,159 4.322,160 0.7,162 4.322,163 4.382,164 4.322,165 1,167 8.034,168 0.636,169 9.604,170 11.19,171 9.208,172 1.325,173 0.683,174 0.054,175 4.502,176 4.785,177 4.063,178 1.389,179 8.914,180 1.606,182 1.104,183 0.368,184 5.74,185 36.59,186 19.202,187 14.652,188 7.464,190 101.769,191 29.732,192 1.025,193 1.234,194 1.264,195 7.728,196 4.086,197 1.781,198 11,199 4.398,200 19.344,201 125.849,202 9.133,203 4.029,204 4.134,205 3.877,206 3.689,207 5.188,208 3.612,209 4.645,210 4.286,211 4.063,212 5.616,213 3.953,214 4.286,215 5.732,216 3.969,217 4.825,218 4.418,219 4.157,220 5.796,221 4.036,222 4.342,223 4.156,224 4.054,225 4.709,226 4.886,227 4.165,228 4.14,229 5.803,230 4.015,231 4.778,232 4.978,233 4.109,234 4.147,235 5.827,236 3.995,237 4.742,238 4.977,239 4.088,240 4.039,241 5.649,242 3.867,243 0.079,244 0.807,245 8.497,246 4.638,247 11.27,248 5.087,249 0.262,250 1.286,251 24.748,252 9.23,253 23.279,254 0.316,255 30.481,256 0.469,257 1.541,258 32.077,259 0.274,260 1.5,261 9.221,262 0.362,263 1.552,264 10.594,265 34.007,266 0.311,267 1.611,268 28.877,269 10.944,270 40.061,271 12.128,272 0.389,273 1.499,274 36.383,275 12.008,276 34.245,277 13.478,278 28,279 46,280 0.296,281 0.703,282 0.854,283 0.887,284 0.887,285 0.887,286 3.441,288 1,291 1,292 1,301 4,302 2,303 2,304 1,305 1,306 1,307 1,308 2,311 1,313 1,315 1,319 2,320 10,325 6,329 5,332 4,333 3,335 2,336 4,337 7,341 2,342 5,345 7,349 3,351 1,352 8,354 1,355 2,358 4,360 1,362 7,370 4,374 8,380 6,382 1,385 1,395 1474,396 20.654,397 20.654,398 20.654,399 20.654,400 20.654,401 18.137,402 15.789,403 12.315,404 21.672,405 16.212,406 16.212,407 16.212,408 16.212,409 16.212,410 12.284,411 5.7,412 17.818,413 3.863,414 1.417,415 0.51,416 0.31,417 0.31,418 0.31,419 4.134,423 1,424 1,425 706,426 3.391,428 255.1,432 1.667,433 23.568,436 1,437 0.83,438 1,439 0.6,440 0.5,441 0.83,442 1,443 0.82,444 64,445 330,446 4.589,447 4.362,448 6.818,449 4.168,450 3.229,451 2.95,452 11.292,453 3.035,454 4.468,455 3.373,456 6.578,457 4.017,458 3.104,459 0.86,460 10.489,461 2.827,462 3.031,463 0.6,464 3.835,465 2.817,466 3.415,467 2.482,468 3.3,470 7.861,471 2.294,472 3.592,473 2.633,474 3.087,475 2.191,476 2.952,478 6.478,479 3.209,480 2.429,481 5.017,482 2.726,483 1.856,484 2.452,486 5.489,487 1.594,488 2.905,489 2.151,490 4.288,491 2.569,492 1.638,493 2.037,495 3.74,496 1.502,497 2.74,498 1.844,499 4.082,500 2.346,501 1.411,502 1.806,504 3.508,505 1.298,506 2.641,507 1.613,508 3.851,509 2.081,510 1.184,511 1.618,513 2.851,514 1.044,515 2.5,516 1.432,517 3.66,518 2.04,519 1.101,520 1.5,522 2.533,523 1.025,524 2.483,525 1.221,526 3.484,527 1.96,528 1,529 1.453,531 2.253,532 0.957,533 2.34,534 1.044,535 3.37,536 1.91,537 1,538 1.317,540 2.136,541 0.898,542 2.19,543 1,544 3.267,545 1.581,546 0.699,547 1.035,548 2.024,549 0.602,550 2.129,551 0.719,552 3.247,553 1.459,554 0.629,555 0.941,556 1.597,557 0.513,558 1.485,559 0.636,560 2.752,561 1.127,562 0.31,563 0.355,564 0.457,565 0.231,566 15.233,567 0.508,568 0.64,569 0.021,570 39.75,571 20.5,572 19.25,573 28.081,574 0.936,575 30.967,576 0.619,577 27.735,578 0.925,579 7.153,580 0.238,581 0.249,582 0.118,585 1.019,586 0.78,587 0.793,588 0.962,589 1.036,590 0.928,591 0.642,592 1.233,593 1.012,594 0.777,595 0.805,596 0.969,597 0.771,598 1.388,599 1.127,600 1.013,601 0.979,602 0.848,603 1.177,604 1.18,605 1.001,606 0.84,607 0.996,608 1.183,609 1.126,610 1.088,611 1.132,612 1.102,613 1.07,614 1.053,615 1.273,616 1.173,617 0.856,618 0.976,619 0.966,620 1.06,621 0.992,622 5,623 0.187,624 3.556,625 2.104,626 1.851,627 1.053,628 0.574,629 0.426,630 0.353,631 0.255,632 11276,633 34095,634 2.087,635 3,636 9,637 1,638 2,640 2,642 1.732,643 1.957,644 3.437,646 1,648 89.051,649 1.781,650 4.226,651 5.134,652 5.334,653 5.334,654 5.334,655 2.886,656 4.415,657 4.877,658 3.607,659 1569.03,660 8.529,661 21638.2,665 282.193,666 1.4,667 4.839,668 0.152,669 0.007,670 0.077,671 0.046,672 0.038,673 0.022,674 0.013,675 0.011,676 0.011,677 0.009,678 0.386,679 0.17,680 1,681 1.21,682 153.286,683 -0.042,684 0.048,685 0.056,686 0.09,687 -0.187,688 0.055,689 0.012,690 0.111,691 0.094,692 0.139,693 0.011,694 0.007,695 0.136,696 0.125,697 0.045,698 -0.019,699 0.026,700 0.084,701 -0.016,702 0.07,703 -0.092,704 -0.159,705 0.023,706 -0.08,707 -0.08,708 -0.095,709 -0.117,711 -0.22,712 -0.156,713 0.024,714 -0.157,715 -0.223,716 -0.106,717 -0.184,718 -0.249,719 -0.232,720 -0.045,721 0.08,722 -0.034,723 -0.046,724 0.05,725 1.592,726 2.728,727 30.467,728 1.007,729 1.117,730 3.526,731 3.85,732 4.663,733 4.828,734 4.927,735 6.682,736 456.67,737 3.526,738 5.069,739 5.938,740 6.83,741 12,742 1,748 1,749 3,751 7,752 3,755 2,756 8,757 21,764 1,765 50,767 22,769 33,771 53,772 20,773 15,775 1,777 4,778 4,781 1,785 16,786 4,788 1,791 1,795 1,798 1,800 20,801 6,802 10,803 3,805 6,806 1,809 1,810 1,814 1,818 3,819 1,831 1,837 4,838 1,839 3,841 2,844 30,848 2,850 1,851 1,855 1,856 1,858 2,862 1,863 15.333,864 9.633,865 6.778,866 2.896,868 6.734,869 3.818,870 4.434,871 1,872 46,873 11.025,874 4.616,875 7.667,876 21.105,877 17.061,878 2.167,879 65,880 1,881 200.109,882 202.453,884 11,886 94.775,887 107.678,888 211.109,889 116.58,890 16.016,891 45.554,892 77.034,893 76.486,894 5.301} {0 CHEMBL331909,1 0.351,2 252.778,3 75.44,4 177.2,5 2.389,6 125.263,7 0.037,8 3.309,10 3.309,11 185.58,12 1,13 1,14 0.695,17 0.941,18 0.074,19 0.671,20 0.829,21 1.058,23 0.357,25 2.043,26 2,27 -0.159,28 2.096,29 2,30 5,32 2,33 5.761,34 5.963,35 6.197,36 6.359,37 252.778,38 252.778,39 0.208,40 -1.31,41 -1.39,42 -1.46,43 0.078,44 0.006,45 9.547,46 5,47 5,48 1,49 2,50 1,51 1.167,52 1,53 42.683,54 10.429,55 6,56 4.123,57 124.227,58 1,59 5.902,60 213.917,61 0.199,62 1.804,63 4.016,64 -0.04,65 1.896,66 90.347,67 46.2,68 0.614,69 1.525,70 1,71 1,72 1,73 1,74 1,75 5.487,76 0.681,77 33.8,78 1.429,79 1.176,80 0.639,81 11.552,82 11.261,83 3.846,84 3.846,85 110.237,86 7.24,87 12.465,88 12.977,89 5.605,90 3.901,91 2.93,92 2.823,93 6.361,94 0.724,95 2.93,96 0.517,97 4.13,98 0.112,100 5.241,101 5.625,102 6.432,104 59.623,105 20.972,106 19.855,107 9.815,108 11.089,109 12.621,110 11.545,111 15.559,112 7,113 14.03,114 15.542,115 6.438,116 9.831,117 4.331,118 4.625,119 7.912,120 8.828,121 9.831,122 5.741,123 9.725,124 10.643,125 1.368,126 4.769,127 0.917,128 5.165,129 -0.036,130 7,131 5.271,132 1.331,133 0.883,134 3,135 5.268,136 1.512,137 1.116,138 1.456,139 0.187,140 0.293,141 3.83,142 3.881,143 1.907,144 5.391,145 5.081,146 5.17,147 47.289,148 5.396,149 2.369,150 1.521,151 1.688,152 1.396,154 9,155 3,156 2,157 2,158 3,159 4.627,160 0.657,162 4.627,163 4.741,164 4.627,165 1,166 1,167 8.185,168 0.158,169 19.479,170 18.328,171 13.923,172 1.1,173 0.429,174 0.224,175 4.886,176 5.473,177 4.454,178 2.126,179 14.509,180 1.716,181 -3.044,182 1.044,183 0.348,184 6.867,185 57.13,186 354.572,187 34.875,188 9.363,190 302.938,191 53.354,192 1.101,193 1.36,194 1.367,195 7.558,196 4.14,197 1.771,198 12.429,199 0.157,200 0.024,201 126.028,202 7.795,203 4.285,204 4.401,205 3.986,206 3.764,207 5.375,208 3.745,209 5.052,210 4.339,211 4.207,212 6.117,213 4.161,214 4.549,215 6.392,216 4.397,217 5.599,218 4.596,219 4.462,220 6.74,221 4.411,222 4.511,223 4.378,224 4.321,225 5.26,226 5.48,227 4.297,228 4.293,229 6.475,230 4.23,231 5.175,232 5.386,233 4.174,234 4.214,235 6.423,236 4.145,237 5.107,238 5.337,239 4.148,240 4.165,241 6.467,242 4.078,243 0.212,244 1.023,245 16.386,246 5.816,247 41.213,248 7.538,249 0.756,250 1.645,251 30.029,252 10.512,253 86.793,254 1.071,255 146.217,256 1.423,257 2.187,258 265.544,259 2.057,260 2.029,261 14.962,262 1.333,263 1.828,264 13.94,265 210.002,266 1.229,267 1.672,268 43.883,269 12.27,270 227.127,271 16.961,272 1.32,273 1.606,274 40.708,275 12.05,276 225.524,277 17.212,278 66,279 56,280 0.283,281 0.624,282 0.801,283 0.882,284 0.907,285 0.907,286 3.589,292 4,293 2,294 1,301 4,302 2,311 3,312 1,319 5,320 5,322 1,323 4,324 1,325 7,329 11,331 1,332 2,333 3,336 2,337 15,341 3,342 1,344 8,345 14,347 2,349 3,351 2,352 12,355 2,358 5,362 5,364 1,365 2,370 6,373 4,374 6,376 1,380 6,384 1,385 5,388 1,390 4,395 2141,396 22.852,397 22.852,398 22.852,399 22.852,400 22.852,401 21.275,402 29.889,403 13.135,404 23.313,405 18.695,406 18.695,407 18.695,408 18.695,409 18.695,410 16.056,411 6.157,412 19.447,413 4.251,414 2.113,415 1.003,416 0.492,417 0.338,418 0.338,419 4.276,425 929,426 4,431 156.299,432 1.878,433 78.083,436 0.5,437 0.67,438 0.67,439 0.8,440 1,441 0.5,442 0.5,443 0.66,444 79,445 435,446 4.902,447 4.598,448 7.575,449 4.507,450 3.558,451 2.013,452 13.692,453 3.367,454 4.21,455 3.874,456 6.559,457 3.99,458 3.062,459 1.93,460 10.179,461 2.872,462 3.614,463 1.416,464 4.099,465 3.535,466 3.744,467 2.758,468 3.209,469 1.246,470 9.492,471 2.688,472 3.703,473 3.391,474 3.432,475 2.469,476 2.87,477 1.061,478 7.639,479 3.513,480 2.749,481 5.594,482 3.217,483 2.271,484 2.711,485 0.677,486 7.169,487 2.144,488 3.333,489 2.622,490 5.178,491 3.028,492 2.03,493 2.403,494 0.619,495 5.936,496 2.003,497 2.964,498 2.35,499 4.807,500 2.742,501 1.761,502 2.068,503 0.162,504 5.04,505 1.713,506 2.875,507 2.157,508 4.188,509 2.597,510 1.59,511 1.961,512 0.083,513 3.42,514 1.598,515 2.69,516 1.782,517 4.092,518 2.43,519 1.431,520 1.667,521 0.063,522 3.286,523 1.43,524 2.556,525 1.582,526 3.891,527 2.382,528 1.414,529 1.529,531 3.186,532 1.364,533 2.485,534 1.58,535 3.775,536 2.185,537 1.262,538 1.414,540 3.02,541 1.159,542 2.414,543 1.449,544 3.741,545 2.096,546 1.1,547 1.414,548 2.891,549 1.09,550 2,551 1.311,552 3.473,553 1.588,554 0.549,555 0.705,556 1.391,557 0.56,558 1.505,559 1.014,560 3.219,561 1.346,562 0.364,563 0.387,564 0.891,565 0.354,566 16.233,567 0.464,568 1.161,569 0.033,570 38.5,571 15,572 23.5,573 37.85,574 1.081,575 40.767,576 0.627,577 37.414,578 1.069,579 7.234,580 0.207,581 0.268,582 0.172,583 0.051,585 1.569,586 1.315,587 1.034,588 0.555,589 1.175,590 1.121,591 0.52,592 0.936,593 0.985,594 0.911,595 0.975,596 0.906,597 0.955,598 1.16,599 1.043,600 1.138,601 1.113,602 1.048,603 1.258,604 0.858,605 0.899,606 1.293,607 0.911,608 1.225,609 1.024,610 0.941,611 1.352,612 1.004,613 1.001,614 0.945,615 1.393,616 1.063,617 0.723,618 0.902,619 0.84,620 0.908,621 1.008,622 8,623 0.27,624 5.111,625 4.438,626 3.267,627 1.579,628 1.089,629 0.608,630 0.375,631 0.384,632 16769,633 51018,634 2.001,635 2,636 14,637 1,640 8,642 1.769,643 1.818,644 3.558,648 115.12,649 1.771,650 3.909,651 5.019,652 5.53,653 5.684,654 5.684,655 3.04,656 4.708,657 5.103,658 3.759,659 2236.51,660 8.969,661 33930.4,665 391.454,666 1.691,667 5.023,668 0.211,669 0.008,670 0.091,671 0.067,672 0.05,673 0.027,674 0.021,675 0.014,676 0.009,677 0.01,678 0.507,679 0.17,680 0.75,681 0.78,682 187.532,683 -0.041,684 -0.193,685 0.155,686 -0.043,687 -0.094,688 0.038,689 0.052,690 0.02,691 -0.019,692 0.13,693 -0.042,694 0.099,695 0.044,696 0.043,697 -0.075,698 -0.061,699 -0.011,700 -0.119,701 0.002,702 -0.075,703 0.032,704 0.088,705 -0.032,706 0.072,707 0.054,708 0.021,709 -0.191,710 0.086,711 -0.137,712 -0.001,713 -0.18,714 0.028,715 -0.21,716 -0.074,717 -0.119,718 -0.172,719 -0.098,720 0.048,721 0.033,722 0.002,723 0.201,724 -0.024,725 4.982,726 6.409,727 34.233,728 1.019,729 1.141,730 3.664,731 4.043,732 4.836,733 4.913,734 4.977,735 7.338,736 506.65,737 3.664,738 5.242,739 6.111,740 7.024,741 9.2,742 1,744 1,747 3,748 1,751 4,756 2,757 6,765 65,767 12,768 1,769 38,771 68,772 22,773 6,774 4,775 1,777 4,778 5,785 10,786 12,788 6,790 1,791 1,792 5,795 4,800 30,801 12,802 13,803 1,805 6,809 0.75,810 6,819 3,822 1,824 1,825 1,831 1,833 1,835 1,837 3,839 1,844 35,846 1,847 1,848 9,849 1,852 3,853 3,858 9.2,860 5,863 19.25,864 10.967,865 7.542,866 3.892,868 7.595,869 3.871,870 4.401,871 1,872 66,873 13.644,874 6.626,875 8.212,876 24.466,877 21.213,878 2.712,879 94.917,881 294.278,882 85.986,884 162.431,886 5.807,887 80.179,888 456.709,889 90.347,891 86.396,892 133.862,893 41.167,894 5.602} {0 CHEMBL332537,1 0.321,2 278.664,3 73.922,4 195.22,5 3.068,6 141.668,7 0.012,8 3.282,10 3.282,11 203.6,12 1,13 1,14 0.733,17 0.911,18 0.139,19 0.647,20 0.877,21 1.099,23 0.327,25 2.027,26 2,27 -0.138,28 2.047,29 4,30 5,32 2,33 5.507,34 5.629,35 5.759,36 5.724,37 278.664,38 278.664,39 0.218,40 -1.64,41 -1.71,42 -1.74,43 0.406,44 0.165,45 9.17,46 6,47 6,48 1,49 2,50 1,51 1.167,52 1,53 42.683,54 10.442,55 5,56 4.073,57 160.896,58 1,59 5.722,60 295.543,61 0.177,62 1.758,63 3.961,64 -0.047,65 1.92,66 105.234,67 49.4,68 0.594,69 1.497,70 1,71 1,72 1,73 1,74 1,75 5.496,76 0.709,77 32.5,78 1.327,79 1.169,80 0.624,81 12.954,82 12.53,83 3.903,84 3.903,85 142.773,86 7.22,87 12.211,88 12.75,89 5.694,90 3.953,91 2.972,92 2.834,93 6.325,94 0.845,95 2.972,96 0.523,97 4.075,98 0.122,100 5.111,101 5.461,102 5.961,104 67.816,105 23.877,106 22.027,107 9.744,108 10.979,109 12.491,110 11.328,111 16.881,112 8,113 13.862,114 15.349,115 6.434,116 9.878,117 4.263,118 4.5,119 7.85,120 8.734,121 9.878,122 5.609,123 9.587,124 10.471,125 1.236,126 4.698,127 0.962,128 4.754,129 -0.07,130 7,131 8.8,132 1.114,133 0.891,134 1,135 5.376,136 1.486,137 1.195,138 1.424,139 0.196,140 0.313,141 3.864,142 3.905,143 1.931,144 5.484,145 4.736,146 4.812,147 53.945,148 5.477,149 2.358,150 1.601,151 1.817,152 1.473,154 9,155 5,156 3,157 4,158 5,159 4.502,160 0.487,162 4.502,163 4.725,164 4.502,165 1,166 1,167 8.128,168 0.146,169 22.137,170 21.736,171 16.568,172 1.032,173 0.385,174 0.117,175 5.02,176 5.593,177 4.505,178 2.218,179 15.706,180 1.839,181 -3.246,182 1.075,183 0.358,184 6.895,185 64.14,186 347.744,187 37.896,188 10.803,190 290.884,191 60.83,192 1.268,193 1.542,194 1.543,195 7.571,196 4.134,197 1.713,198 14.718,199 1.108,200 1.229,201 143.041,202 7.361,203 4.428,204 4.551,205 4.061,206 3.878,207 5.503,208 3.851,209 5.198,210 4.372,211 4.28,212 6.247,213 4.228,214 4.516,215 6.468,216 4.43,217 5.698,218 4.61,219 4.529,220 6.683,221 4.455,222 4.603,223 4.469,224 4.406,225 5.392,226 5.612,227 4.455,228 4.431,229 6.71,230 4.354,231 5.345,232 5.565,233 4.352,234 4.435,235 6.489,236 4.329,237 5.385,238 5.624,239 4.394,240 4.422,241 6.636,242 4.326,243 0.213,244 1.14,245 20.316,246 6.917,247 39.709,248 9.407,249 0.856,250 1.758,251 36.895,252 11.984,253 106.953,254 1.192,255 152.024,256 1.243,257 2.295,258 209.908,259 2.058,260 2.168,261 16.113,262 1.732,263 2.057,264 15.733,265 262.398,266 1.137,267 2.032,268 53.806,269 15.714,270 208.784,271 22.213,272 1.395,273 2.044,274 59.581,275 16.371,276 230.21,277 23.228,278 107,279 58,280 0.265,281 0.598,282 0.804,283 0.871,284 0.891,285 0.891,286 3.693,288 2,292 4,293 3,294 1,301 4,302 2,311 3,312 1,319 3,320 6,322 1,323 6,324 2,325 8,329 10,331 1,332 4,333 3,337 15,341 6,342 2,344 6,345 11,347 2,349 5,351 5,352 9,355 4,356 1,358 7,362 5,364 1,365 2,370 8,373 3,374 12,376 1,380 8,384 4,385 7,388 1,389 1,390 4,395 3190,396 25.051,397 25.051,398 25.051,399 25.051,400 25.051,401 23.427,402 32.814,403 14.676,404 25.638,405 20.2,406 20.2,407 20.2,408 20.2,409 20.2,410 17.496,411 6.928,412 21.132,413 4.554,414 2.402,415 1.074,416 0.643,417 0.513,418 0.513,419 4.366,425 1184,426 5.196,432 2.458,433 80.032,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 88,445 574,446 4.722,447 4.513,448 6.826,449 4.222,450 3.283,451 2.011,452 11.366,453 3.077,454 4.299,455 3.852,456 6.559,457 3.992,458 3.062,459 1.929,460 10.179,461 2.925,462 3.693,463 1.674,464 4.084,465 3.593,466 3.83,467 2.865,468 3.206,469 1.416,470 9.476,471 2.736,472 3.683,473 3.392,474 3.415,475 2.451,476 2.839,477 1.246,478 7.318,479 3.496,480 2.672,481 5.291,482 3.204,483 2.267,484 2.709,485 0.677,486 6.484,487 2.111,488 3.349,489 2.623,490 5.132,491 3.108,492 2.15,493 2.409,494 0.626,495 6.092,496 2.046,497 2.998,498 2.407,499 4.796,500 2.805,501 1.835,502 2.064,503 0.164,504 5.122,505 1.768,506 2.963,507 2.345,508 4.514,509 2.758,510 1.765,511 2.025,512 0.083,513 4.534,514 1.733,515 2.875,516 2.123,517 4.119,518 2.597,519 1.59,520 1.949,521 0.069,522 3.416,523 1.598,524 2.688,525 1.782,526 3.92,527 2.431,528 1.432,529 1.665,531 3.279,532 1.43,533 2.505,534 1.58,535 3.793,536 2.382,537 1.414,538 1.431,540 3.157,541 1.364,542 2.487,543 1.556,544 3.741,545 2.183,546 1.26,547 1.419,548 3.014,549 1.157,550 2.414,551 1.408,552 3.53,553 2.005,554 1,555 1.414,556 2.406,557 0.995,558 1.951,559 1.311,560 3.485,561 1.596,562 0.574,563 0.699,564 1.467,565 0.575,566 18.067,567 0.463,568 1.297,569 0.033,570 40.25,571 15,572 25.25,573 45.615,574 1.17,575 46.733,576 0.607,577 40.599,578 1.041,579 7.572,580 0.194,581 0.277,582 0.21,583 0.046,585 1.592,586 1.383,587 1.114,588 0.611,589 1.226,590 1.203,591 0.506,592 1.059,593 0.973,594 0.973,595 0.946,596 0.943,597 0.982,598 1.16,599 1.048,600 1.138,601 1.161,602 1.022,603 1.403,604 0.944,605 0.994,606 1.503,607 0.95,608 1.191,609 1.024,610 0.952,611 1.101,612 1.108,613 1.044,614 1.101,615 1.21,616 1.13,617 0.834,618 1.005,619 1.031,620 1.093,621 0.966,622 10,623 0.352,624 4.889,625 4.188,626 2.691,627 1.757,628 1.091,629 0.825,630 0.469,631 0.461,632 23122,633 68941,634 1.931,635 2,636 15,637 1,640 14,642 1.794,643 1.753,644 3.802,648 131.864,649 1.713,650 3.865,651 5.192,652 5.624,653 5.754,654 5.754,655 3.26,656 5.08,657 5.257,658 4.035,659 2990.12,660 9.272,661 51672.7,665 482.543,666 1.69,667 5.174,668 0.244,669 0.008,670 0.084,671 0.065,672 0.041,673 0.028,674 0.018,675 0.016,676 0.008,677 0.009,678 0.523,679 0.17,680 0.63,681 1.13,682 219.799,683 -0.039,684 -0.17,685 0.143,686 -0.055,687 -0.107,688 0.021,689 0.001,690 0.014,691 -0.069,692 0.174,693 -0.091,694 0.104,695 -0.016,696 0.057,697 -0.086,698 -0.106,699 0.027,700 -0.081,701 -0.067,702 -0.029,703 -0.047,704 0.044,705 -0.037,706 0.035,707 -0.027,708 -0.01,709 0.04,710 0.125,711 -0.074,712 0.03,713 0.004,714 0.023,715 -0.122,716 -0.094,717 -0.083,718 -0.122,719 -0.113,720 -0.019,721 0.027,722 -0.038,723 0.136,724 0.044,725 4.957,726 6.248,727 49.061,728 1.014,729 1.143,730 3.738,731 4.078,732 4.644,733 4.663,734 4.673,735 8.738,736 566.76,737 3.738,738 5.293,739 6.12,740 7.004,741 7.8,742 1,743 1,744 1,747 2,748 1,751 4,756 2,757 6,761 1,765 77,767 12,768 1,769 41,771 79,772 25,773 6,774 4,775 1,777 3,778 3,781 2,785 10,786 15,788 6,790 1,791 1,792 5,795 4,800 38,801 13,802 14,803 1,805 6,809 1,810 7,819 2,824 1,825 1,831 1,833 1,835 1,837 3,839 1,841 2,844 39,846 1,847 1,848 9,849 2,850 1,852 4,853 2,858 9.1,860 5,862 1,863 22.25,864 13.517,865 8.528,866 4.631,868 11.014,869 3.932,870 4.425,871 0.9,872 64,873 15.079,874 6.97,875 8.173,876 27.206,877 22.624,878 2.673,879 104.25,881 376.675,882 106.123,884 173.431,886 5.807,887 100.316,888 550.106,889 105.234,890 17.65,891 102.801,892 136.348,893 52.167,894 5.602} {0 CHEMBL393591,1 0.222,2 170.842,3 53.442,4 135.76,5 2.371,6 100.591,7 -0.076,8 3.43,10 3.43,11 145.57,12 3,13 2,14 0.995,17 0.967,18 0.183,19 0.636,20 0.809,21 1.04,23 0.309,25 2.04,27 -0.084,28 2.031,29 3,30 1,32 4,33 5.704,34 6.032,35 6.381,36 6.502,37 170.842,38 170.842,39 0.418,40 -4,41 -3.95,42 -3.74,43 2.768,44 7.662,45 9.247,46 5,47 5,51 1.078,55 3,56 4.03,59 5.597,60 93.793,61 0.164,62 1.901,63 3.919,64 -0.085,65 1.95,66 100.591,67 43.1,68 0.644,69 1.462,70 1,71 1,72 1,73 2,74 1,75 5.358,76 0.84,77 39.7,78 2.141,79 1.301,80 0.678,81 9.982,82 9.633,83 3.645,84 3.645,85 85.114,86 7.182,87 11.963,88 12.503,89 5.151,90 3.432,91 2.477,92 2.365,93 5.368,94 0.986,95 2.477,96 0.659,97 4.007,98 0.121,100 5.284,101 5.782,102 6.774,103 3,104 39.758,105 13.696,106 13.579,107 9.539,108 10.38,109 12.033,110 11.081,111 14.699,112 1,113 13.073,114 14.608,115 5.442,116 7.132,117 4.043,118 4.277,119 7.616,120 8.489,121 7.132,122 5.198,123 9.341,124 10.219,125 1.239,126 4.794,127 0.919,128 4.745,129 0.088,131 7.533,132 1.345,133 1.073,135 4.888,136 1.445,137 1.279,138 1.395,139 0.231,140 0.354,141 3.857,142 3.885,143 1.964,144 5,145 4.745,146 4.762,147 33.588,148 4.969,149 2.207,150 1.338,151 1.673,152 1.181,154 13,155 11,156 6,158 16,159 4.029,160 0.545,162 4.029,163 4.476,164 4.029,165 2,166 1,167 7.673,168 0.514,169 13.008,170 15.741,171 10.521,172 1.364,173 0.727,174 -0.041,175 4.64,176 5.068,177 4.204,178 1.533,179 12.88,180 1.639,181 -1.072,182 0.996,183 0.332,184 6.43,185 41.125,186 142.309,187 27.73,188 6.565,190 398.45,191 41.002,192 0.908,193 1.217,194 1.222,195 7.327,196 3.873,197 1.724,198 11.121,199 4.109,200 16.881,201 125.021,202 8.077,203 4.15,204 4.263,205 3.906,206 3.706,207 5.337,208 3.667,209 4.77,210 4.203,211 4.053,212 5.981,213 3.981,214 4.266,215 6.046,216 4.083,217 5.153,218 4.363,219 4.218,220 6.153,221 4.102,222 4.457,223 4.277,224 4.203,225 5.095,226 5.267,227 4.37,228 4.356,229 6.326,230 4.297,231 5.2,232 5.397,233 4.331,234 4.396,235 6.353,236 4.338,237 5.134,238 5.326,239 4.259,240 4.405,241 6.298,242 4.31,243 0.197,244 0.842,245 13.898,246 5.9,247 24.415,248 6.129,249 0.754,250 1.254,251 22.524,252 9.58,253 66.842,254 0.666,255 71.672,256 0.789,257 1.563,258 95.936,259 1.221,260 1.637,261 14.399,262 0.717,263 1.83,264 15.022,265 91.261,266 0.886,267 1.914,268 41.399,269 14.967,270 106.094,271 18.481,272 0.712,273 1.896,274 36.826,275 14.909,276 85.889,277 18.568,278 35,279 47,280 0.279,281 0.575,282 0.688,283 0.775,284 0.791,285 0.791,286 3.532,291 1,294 1,301 14,302 1,312 2,319 4,320 4,323 2,324 3,325 14,329 7,332 3,333 8,337 15,341 7,344 6,345 16,349 4,352 14,358 12,360 1,362 12,366 1,367 4,370 22,372 1,374 8,380 26,385 4,388 2,389 2,392 1,395 2279,396 22.032,397 22.032,398 22.032,399 22.032,400 22.032,401 19.3,402 23.54,403 13.392,404 22.498,405 17.27,406 17.27,407 17.27,408 17.27,409 17.27,410 13.214,411 6.388,412 17.92,413 4.134,414 2.312,415 1.613,416 1.074,417 0.979,418 0.979,419 4.212,423 1,424 1,425 763,426 4.796,432 1.587,433 44.464,436 1,437 0.5,438 0.83,439 0.6,441 0.67,443 0.51,444 72.667,445 367,446 4.681,447 3.692,448 7.5,449 4.451,450 3.468,451 2.186,452 13.384,453 3.407,454 4.058,455 3.493,456 5.594,457 3.666,458 2.689,459 1.119,460 7.647,461 2.633,462 2.93,463 0.366,464 3.824,465 2.732,466 3.43,467 2.473,468 3.339,469 0.135,470 7.008,471 2.356,472 3.642,473 2.722,474 3.255,475 2.289,476 2.899,478 6.524,479 3.606,480 2.519,481 5.052,482 3.223,483 2.269,484 2.799,486 6.057,487 2.135,488 3.269,489 2.184,490 4.555,491 2.797,492 1.857,493 2.45,495 4.566,496 1.737,497 2.897,498 1.717,499 4.381,500 2.472,501 1.503,502 2.063,504 4.031,505 1.449,506 2.882,507 1.572,508 3.728,509 2.439,510 1.463,511 2.032,513 3.113,514 1.421,515 2.551,516 1.461,517 3.558,518 2.251,519 1.277,520 1.517,522 2.94,523 1.238,524 2.5,525 1.426,526 3.414,527 2,528 1,529 1.5,531 2.275,532 1,533 2.5,534 1,535 3.247,536 2,537 1,538 1.5,540 2.136,541 1,542 2.5,543 1,544 3.247,545 2,546 1,547 1.5,548 2.136,549 1,550 1.512,551 1,552 3.223,553 1.27,554 0.387,555 0.411,556 0.669,557 0.337,558 1.427,559 0.606,560 3.052,561 1.083,562 0.132,563 0.156,564 0.258,565 0.124,566 15.767,567 0.478,568 0.797,569 0.024,570 45,571 24,572 21,573 26.191,574 0.794,575 35.833,576 0.618,577 40.124,578 1.216,579 9.311,580 0.282,581 0.199,582 0.125,583 0.063,585 1.239,586 1.346,587 0.931,588 0.65,589 1.04,590 1.139,591 0.531,592 1.203,593 1.044,594 1.247,595 1.243,596 1.058,597 1.042,598 1.623,599 1.289,600 1.376,601 1.438,602 0.941,603 1.305,604 1.069,605 1.314,606 1.329,607 0.92,608 1.255,609 1.259,610 1.022,611 1.269,612 0.816,613 0.841,614 0.697,615 1.147,616 0.894,617 0.876,618 0.972,619 0.944,620 0.906,621 1.129,622 8,623 0.19,624 2.889,625 2.125,626 2.284,627 1.056,628 0.976,629 0.604,630 0.341,631 0.366,632 13425,633 41931,634 2.004,636 17,637 1,641 2,642 1.763,643 1.877,644 3.35,646 1,648 100.015,649 1.724,650 3.546,651 4.245,652 4.784,653 4.879,654 4.879,655 2.855,656 4.196,657 5.01,658 3.597,659 1899.14,660 8.838,661 28300.6,665 339.763,666 1.478,667 4.968,668 0.229,669 0.007,670 0.061,671 0.045,672 0.047,673 0.018,674 0.016,675 0.01,676 0.006,677 0.009,678 0.448,679 0.17,680 0.63,681 1.208,682 173.053,683 -0.204,684 -0.027,685 0.177,686 -0.102,687 -0.198,688 0.039,689 0.055,690 0.065,691 -0.014,692 0.253,693 -0.077,694 0.021,695 -0.085,696 0.01,697 -0.12,698 -0.247,699 0.024,700 0.011,701 -0.158,702 0.038,703 0.177,704 -0.038,705 -0.037,706 0.004,707 0.164,708 0.021,709 -0.185,710 -0.047,711 -0.207,712 -0.147,713 -0.103,714 -0.062,715 -0.188,716 0.102,717 -0.017,718 -0.11,719 0.079,720 0.005,721 -0.139,722 -0.066,723 -0.095,724 -0.136,725 4.828,726 7.149,727 34.494,728 1.013,729 1.126,730 3.584,731 3.871,732 4.511,733 4.489,734 4.635,735 6.827,736 468.49,737 3.584,738 5.106,739 5.916,740 6.779,741 6.9,742 1,746 1,747 1,748 1,751 14,756 4,757 18,762 1,765 58,767 21,768 3,769 35,771 60,772 23,773 18,774 14,777 3,778 3,785 20,786 3,788 3,791 1,792 2,795 2,796 1,798 1,800 25,801 9,802 10,803 1,805 4,809 1,810 5,812 1,813 1,819 3,831 1,834 1,837 3,841 1,844 33,848 1,849 2,850 3,852 1,858 8.6,860 2,862 3,863 17.583,864 10.117,865 7.417,866 2.986,867 1,868 8.78,869 3.871,870 4.401,871 1,872 47,873 12.495,874 5.528,875 7.989,876 22.622,877 17.962,878 2.489,879 82.139,881 250.09,882 171.176,884 70.251,886 14.668,887 171.176,888 305.673,889 100.591,890 10.883,891 147.336,892 63.419,893 72.944,894 4.824} {0 CHEMBL393979,1 0.286,2 257.153,3 89.464,4 193.96,5 3.808,6 136.612,7 -0.087,8 3.642,10 3.642,11 203.77,12 3,13 2,14 0.937,17 0.953,18 0.176,19 0.646,20 0.805,21 0.996,23 0.3,25 2.04,27 -0.053,28 2.034,29 3,30 1,32 6,33 6.036,34 6.423,35 6.705,36 6.842,37 257.153,38 257.153,39 0.359,40 -2.88,41 -2.89,42 -2.79,43 1.651,44 2.726,45 9.932,46 7,47 7,51 1.068,55 3,56 4.042,59 5.599,60 144.083,61 0.159,62 1.895,63 3.928,64 -0.015,65 1.985,66 136.612,67 43.1,68 0.638,69 1.481,70 1,71 1,72 1,73 2,74 1,75 5.383,76 0.744,77 37.5,78 2.308,79 1.303,80 0.664,81 12.151,82 11.673,83 3.65,84 3.65,85 138.786,86 7.385,87 12.173,88 12.713,89 5.402,90 3.645,91 2.674,92 2.59,93 5.515,94 1.001,95 2.674,96 0.6,97 4.019,98 0.121,100 5.471,101 5.988,102 7.095,103 5,104 48.258,105 17.719,106 18.273,107 9.737,108 10.634,109 12.226,110 11.293,111 17.323,112 1,113 13.304,114 14.8,115 5.541,116 7.532,117 4.234,118 4.477,119 7.832,120 8.706,121 7.532,122 5.373,123 9.555,124 10.433,125 1.062,126 4.954,127 0.828,128 5.118,129 0.102,131 10.321,132 1.244,133 1.06,135 5.107,136 1.46,137 1.217,138 1.419,139 0.215,140 0.335,141 3.891,142 3.921,143 1.984,144 5.245,145 5.043,146 5.198,147 40.257,148 5.196,149 2.282,150 1.441,151 1.699,152 1.485,154 9,155 11,156 6,157 2,158 8,159 4.036,160 0.439,162 4.036,163 4.477,164 4.036,165 2,166 1,167 7.963,168 0.419,169 14.587,170 20.063,171 12.944,172 1.329,173 0.683,174 -0.145,175 4.862,176 5.28,177 4.386,178 1.881,179 14.161,180 1.692,181 -1.23,182 0.967,183 0.322,184 6.662,185 48.679,186 167.758,187 47.248,188 8.206,190 514.884,191 51.247,192 1.267,193 1.533,194 1.569,195 7.379,196 4.05,197 1.765,198 13.073,199 2.35,200 5.52,201 151.185,202 8.092,203 4.366,204 4.484,205 4.087,206 3.873,207 5.579,208 3.851,209 5.006,210 4.409,211 4.219,212 6.225,213 4.168,214 4.461,215 6.335,216 4.297,217 5.384,218 4.56,219 4.447,220 6.395,221 4.347,222 4.632,223 4.497,224 4.422,225 5.319,226 5.507,227 4.544,228 4.518,229 6.513,230 4.451,231 5.342,232 5.544,233 4.568,234 4.534,235 6.543,236 4.464,237 5.286,238 5.457,239 4.59,240 4.561,241 6.485,242 4.486,243 0.283,244 1.064,245 16.488,246 6.819,247 30.169,248 7.419,249 0.943,250 1.56,251 27.963,252 11.211,253 80.059,254 1.056,255 119.238,256 1.042,257 1.951,258 113.073,259 1.525,260 2.039,261 17.731,262 1.117,263 2.175,264 17.487,265 133.192,266 1.403,267 2.178,268 51.167,269 17.896,270 139.502,271 21.74,272 1.178,273 2.203,274 45.536,275 17.221,276 125.843,277 19.547,278 115,279 59,280 0.273,281 0.596,282 0.709,283 0.771,284 0.783,285 0.783,286 3.741,288 2,291 1,294 1,301 12,302 1,311 2,312 2,319 4,320 6,323 4,324 9,325 10,329 7,332 7,333 8,337 17,341 7,342 4,344 6,345 20,347 2,349 8,352 10,358 12,360 1,361 2,362 14,365 4,366 1,367 2,370 20,372 1,374 8,377 2,380 20,384 4,385 4,388 2,389 2,390 6,392 1,395 4500,396 26.651,397 26.651,398 26.651,399 26.651,400 26.651,401 23.559,402 37.219,403 15.862,404 27.16,405 21.202,406 21.202,407 21.202,408 21.202,409 21.202,410 16.469,411 7.565,412 21.926,413 4.404,414 2.317,415 1.588,416 1.191,417 1.115,418 1.115,419 4.418,425 1096,426 5.657,432 1.995,433 64.088,436 0.25,437 0.33,438 0.33,439 0.5,440 0.5,441 0.17,443 0.3,444 91.667,445 536,446 4.681,447 3.692,448 7.5,449 4.451,450 3.469,451 2.186,452 13.385,453 3.407,454 4.064,455 3.534,456 5.61,457 3.674,458 2.698,459 1.907,460 7.68,461 2.637,462 3.533,463 1.907,464 4.014,465 3.493,466 3.616,467 2.643,468 3.57,469 1.119,470 7.446,471 2.57,472 3.681,473 2.931,474 3.36,475 2.408,476 2.917,477 0.366,478 6.979,479 3.618,480 2.786,481 5.223,482 3.26,483 2.291,484 2.882,485 0.149,486 6.611,487 2.213,488 3.609,489 2.754,490 5.159,491 3.233,492 2.28,493 2.844,494 0.149,495 6.393,496 2.167,497 3.561,498 2.61,499 5.028,500 3.172,501 2.191,502 2.78,503 0.135,504 5.993,505 2.125,506 3.275,507 2.339,508 4.556,509 2.837,510 1.866,511 2.454,513 4.587,514 1.82,515 3.252,516 2.304,517 4.402,518 2.832,519 1.83,520 2.438,522 4.507,523 1.801,524 3.221,525 2.159,526 4.395,527 2.774,528 1.797,529 2.409,531 4.483,532 1.725,533 2.568,534 1.623,535 4.357,536 2.327,537 1.362,538 1.537,540 3.942,541 1.307,542 2.5,543 1.461,544 3.449,545 2,546 1,547 1.5,548 2.275,549 1,550 2.5,551 1,552 3.414,553 2,554 1,555 1.5,556 2.275,557 1,558 2.5,559 1,560 3.414,561 2,562 1,563 1.5,564 2.275,565 1,566 19.233,567 0.469,568 1.221,569 0.03,570 54.5,571 28,572 26.5,573 36.814,574 0.898,575 45.567,576 0.633,577 54.282,578 1.324,579 11.245,580 0.274,581 0.2,582 0.189,583 0.052,585 1.346,586 1.351,587 0.957,588 0.604,589 1.129,590 1.129,591 0.504,592 1.356,593 1.013,594 1.323,595 1.175,596 1.224,597 1.036,598 1.312,599 1.188,600 1.342,601 1.047,602 0.967,603 1.089,604 1.093,605 1.348,606 1.127,607 1.042,608 1.145,609 1.217,610 1.035,611 0.968,612 0.84,613 0.871,614 0.891,615 0.77,616 0.878,617 1.152,618 0.992,619 1.05,620 1.069,621 1.077,622 12,623 0.421,624 3.778,625 2.75,626 3.067,627 1.319,628 1.46,629 0.84,630 0.652,631 0.686,632 24433,633 82977,634 1.948,636 15,637 1,639 6,641 2,642 1.815,643 1.789,644 3.629,648 127.111,649 1.765,650 3.853,651 4.582,652 4.979,653 5.055,654 5.055,655 3.04,656 4.382,657 5.318,658 3.901,659 3198.94,660 9.461,661 56974.2,665 444.235,666 1.625,667 5.26,668 0.279,669 0.007,670 0.064,671 0.047,672 0.049,673 0.019,674 0.021,675 0.012,676 0.009,677 0.01,678 0.517,679 0.17,680 0.5,681 1.397,682 231.86,683 -0.19,684 -0.074,685 0.142,686 -0.094,687 -0.158,688 0.033,689 -0.005,690 0.14,691 0.004,692 0.217,693 -0.223,694 0.092,695 -0.202,696 0.054,697 -0.22,698 -0.191,699 0.031,700 0.015,701 -0.086,702 0.047,703 0.14,704 -0.065,705 -0.057,706 -0.051,707 0.067,708 -0.055,709 -0.182,710 -0.066,711 -0.101,712 -0.096,713 -0.123,714 -0.034,715 0.047,716 0.108,717 0.098,718 0.042,719 0.133,720 0.044,721 -0.095,722 -0.012,723 -0.151,724 -0.085,725 5.087,726 7.535,727 57.861,728 1.019,729 1.133,730 3.784,731 4.094,732 4.71,733 4.727,734 4.934,735 8.315,736 582.61,737 3.784,738 5.323,739 6.129,740 6.999,741 8.3,742 1,746 1,747 3,748 1,751 12,756 6,757 18,762 1,765 72,767 23,768 3,769 43,771 74,772 27,773 18,774 12,777 3,778 3,781 2,785 22,786 5,788 5,791 1,792 4,795 4,796 1,800 31,801 13,802 14,803 1,805 6,809 1,810 7,812 1,813 1,819 3,824 2,831 1,834 1,837 3,841 3,844 41,848 1,849 4,850 3,852 1,858 9.7,860 4,862 3,863 22.917,864 13.283,865 9.083,866 3.708,867 1,868 11.467,869 4.06,870 4.6,871 0.889,872 59,873 15.553,874 6.902,875 8.129,876 27.742,877 21.794,878 2.629,879 107.806,881 297.175,882 184.797,884 120.541,886 14.668,887 184.797,888 403.048,889 136.612,890 28.533,891 128.383,892 123.118,893 78.458,894 5.658} {0 CHEMBL424946,1 0.269,2 248.192,3 136.663,4 178,5 3.772,6 119.827,7 -0.113,8 3.222,10 3.222,11 178,12 1,13 2,14 0.795,17 0.911,18 0.21,19 0.613,20 0.905,21 1.157,23 0.296,25 2.057,27 -0.045,28 2.035,29 3,30 4,32 2,33 5.161,34 5.33,35 5.571,36 5.708,37 248.192,38 248.192,39 0.23,40 -2.62,41 -2.64,42 -2.57,43 1.393,44 1.94,45 8.583,46 7,47 7,51 0.998,55 5,56 4.008,59 5.083,60 205.748,61 0.152,62 1.753,63 3.879,64 -0.103,65 1.981,66 136.612,67 50,68 0.596,69 1.457,70 2,71 2,72 2,73 2,74 2,75 10.631,76 0.659,77 36.3,78 1.48,79 1.208,80 0.628,81 13.118,82 12.78,83 3.447,84 3.447,85 171.099,86 6.967,87 11.75,88 12.325,89 5.575,90 3.526,91 2.544,92 2.499,93 5.321,94 0.979,95 2.544,96 0.662,97 3.971,98 0.133,100 5.019,101 5.427,102 5.647,104 51.054,105 22.21,106 20.611,107 9.108,108 9.679,109 11.369,110 10.918,111 14.403,112 7,113 12.123,114 13.697,115 5.361,116 7.022,117 4.078,118 4.234,119 7.632,120 8.459,121 7.022,122 5.271,123 9.27,124 10.099,125 1.595,126 4.677,127 0.948,128 4.454,129 0.035,131 13.482,132 1.527,133 0.983,135 5.273,136 1.426,137 0.96,138 1.394,139 0.245,140 0.39,141 3.848,142 3.895,143 1.99,144 5.35,145 4.454,146 4.419,147 45.579,148 5.383,149 2.346,150 1.579,151 1.802,152 1.472,153 1,154 17,155 12,156 8,157 5,158 19,159 3.475,160 0.3,161 1,162 3.475,163 3.894,164 3.475,165 2,166 1,167 7.211,168 0.293,169 21.563,170 21.473,171 16.822,172 1.1,173 0.488,174 0.099,175 4.966,176 5.508,177 4.406,178 2.064,179 14.288,180 1.792,181 -2.633,182 0.973,183 0.324,184 6.689,185 52.624,186 221.69,187 23.779,188 10.103,190 359.291,191 53.251,192 1.233,193 1.513,194 1.494,196 3.906,197 1.561,198 15.175,199 3.052,200 9.313,201 151.496,202 6.909,203 4.434,204 4.574,205 3.894,206 3.896,207 5.57,208 3.87,209 5.156,210 4.195,211 4.26,212 6.09,213 4.19,214 4.246,215 6.311,216 4.308,217 5.637,218 4.287,219 4.388,220 6.442,221 4.31,222 4.434,223 4.385,224 4.345,225 5.397,226 5.622,227 4.421,228 4.45,229 6.607,230 4.402,231 5.451,232 5.673,233 4.456,234 4.519,235 6.641,236 4.463,237 5.498,238 5.725,239 4.483,240 4.597,241 6.754,242 4.51,243 0.086,244 1.139,245 17.866,246 6.898,247 21.957,248 9.842,249 0.566,250 1.707,251 32.262,252 11.651,253 73.869,254 0.685,255 106.106,256 0.786,257 2.08,258 139.818,259 1.256,260 2.075,261 13.439,262 1.017,263 2.19,264 14.245,265 171.709,266 1.004,267 2.293,268 56.071,269 16.062,270 181.363,271 23.396,272 1.224,273 2.461,274 58.09,275 17.804,276 218.473,277 26.314,278 87,279 52,280 0.239,281 0.549,282 0.737,283 0.814,284 0.847,285 0.859,286 3.717,288 2,289 1,292 2,293 3,301 10,302 2,311 2,312 2,319 1,320 2,322 2,323 6,324 3,325 17,328 1,329 6,331 2,332 5,333 8,337 10,341 9,342 1,344 4,345 11,347 4,349 2,351 1,352 12,355 2,356 1,358 5,361 1,362 12,366 2,367 6,369 2,370 11,373 3,374 12,376 2,380 15,385 10,387 2,388 3,390 5,395 3966,396 26.405,397 26.405,398 26.405,399 26.405,400 26.405,401 24.021,402 25.463,403 16.34,404 26.755,405 20.215,406 20.215,407 20.215,408 20.215,409 20.215,410 16.67,411 7.796,412 20.712,413 4.761,414 2.741,415 1.516,416 1.013,417 0.794,418 0.719,419 4.385,425 1227,426 6.083,432 2.201,433 57.298,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 88,445 607,446 4.107,447 3.833,448 6.19,449 3.927,450 2.943,451 2.206,452 9.202,453 2.888,454 3.956,455 3.704,456 5.976,457 3.747,458 2.76,459 1.985,460 8.513,461 2.72,462 3.571,463 1.924,464 3.781,465 3.149,466 3.427,467 2.438,468 3.021,469 1.38,470 6.874,471 2.411,472 3.661,473 2.814,474 3.365,475 2.376,476 2.903,477 1.2,478 6.686,479 3.551,480 2.764,481 4.961,482 3.141,483 2.222,484 2.718,485 0.815,486 5.805,487 2.08,488 3.435,489 2.729,490 4.659,491 3.131,492 2.163,493 2.482,494 0.358,495 5.18,496 2.041,497 3.12,498 2.352,499 4.624,500 3.021,501 2.016,502 2.129,503 0.193,504 4.957,505 1.995,506 2.931,507 2.092,508 4.167,509 2.529,510 1.535,511 2.088,512 0.129,513 3.725,514 1.521,515 2.912,516 2.014,517 3.713,518 2.478,519 1.483,520 2.076,521 0.031,522 3.129,523 1.473,524 2.51,525 1.791,526 3.628,527 2.368,528 1.392,529 1.5,531 3.026,532 1.355,533 2.5,534 1.744,535 3.525,536 2.221,537 1.233,538 1.5,540 2.777,541 1.207,542 2.5,543 1.503,544 3.427,545 2,546 1,547 1.472,548 2.242,549 1,550 2.468,551 1.491,552 3.247,553 2,554 1,555 1.409,556 2.136,557 1,558 2.231,559 1.258,560 3.247,561 1.907,562 0.896,563 1.064,564 2.136,565 0.893,566 18.567,567 0.464,568 0.914,569 0.023,570 44,571 19.5,572 24.5,573 42.937,574 1.073,575 46.233,576 0.578,577 42.581,578 1.065,579 9.069,580 0.227,581 0.253,582 0.169,585 1.38,586 1.2,587 1.075,588 0.575,589 1.189,590 1.204,591 0.528,592 0.899,593 1.083,594 1.054,595 1.126,596 0.905,597 1.114,598 1.318,599 0.979,600 0.924,601 1.283,602 0.891,603 1.226,604 1.031,605 0.935,606 1.168,607 0.9,608 1.102,609 0.936,610 0.938,611 1.558,612 0.964,613 1.09,614 0.945,615 1.636,616 0.941,617 1.025,618 1.01,619 1.053,620 1.069,621 1.067,622 8.5,623 0.31,624 3.111,625 2,626 2.222,627 1.097,628 1.042,629 0.896,630 0.556,631 0.466,632 24217,633 68198,634 1.927,635 7,636 17,638 1,640 8,642 1.807,643 1.791,644 3.832,648 124.876,649 1.561,650 3.581,651 4.806,652 5.309,653 5.528,654 5.603,655 3.338,656 4.684,657 5.287,658 4.035,659 3147.12,660 9.378,661 57044.4,665 505.754,666 1.439,667 5.241,668 0.207,669 0.005,670 0.06,671 0.038,672 0.041,673 0.018,674 0.017,675 0.014,676 0.009,677 0.008,678 0.417,679 0.17,680 0.63,681 2.291,682 227.731,683 -0.087,684 -0.033,685 0.002,686 0.004,687 -0.065,688 0.023,689 -0.008,690 -0.012,691 -0.089,692 0.108,693 0.004,694 -0.019,695 -0.085,696 -0.11,697 -0.068,698 -0.142,699 0.042,700 0.022,701 -0.122,702 0.065,703 0.147,704 -0.026,705 0.087,706 0.011,707 0.192,708 0.038,709 -0.154,710 0.035,711 -0.057,712 0.014,713 -0.138,714 0.001,715 -0.188,716 0.03,717 -0.053,718 -0.155,719 0.017,720 0.011,721 -0.053,722 -0.061,723 0.14,724 -0.079,725 2.424,726 6.414,727 55.765,728 1.003,729 1.139,730 3.738,731 3.97,732 4.394,733 4.304,734 4.394,735 8.891,736 552.75,737 3.738,738 5.231,739 6.009,740 6.832,741 7.5,742 2,747 3,748 1,751 10,756 2,757 12,765 80,767 17,768 2,769 41,771 81,772 29,773 12,774 10,777 2,778 2,781 2,785 17,786 12,787 1,788 5,792 4,793 1,794 1,795 4,800 40,801 11,802 11,805 6,809 1,810 5,819 2,824 2,831 2,834 1,837 2,841 2,844 40,848 6,849 3,850 1,852 4,858 6.3,860 4,862 1,863 22.333,864 13.95,865 9.222,866 4.643,868 14.783,869 3.97,870 4.382,871 1,872 52,873 14.953,874 6.207,875 8.008,876 27.724,877 21.598,878 2.508,879 100.333,881 388.446,882 165.115,884 111.58,887 165.115,888 500.026,889 136.612,890 17.65,891 94.762,892 133.184,893 34.157,894 4.991} {0 CHEMBL433135,1 0.332,2 186.553,3 35.432,4 125.5,5 2.718,6 125.263,7 -0.148,8 3.139,10 3.139,11 125.5,12 3,13 2,14 0.898,17 0.936,18 0.179,19 0.62,20 0.774,21 1.067,23 0.294,25 2.028,27 -0.137,28 2.031,30 1,32 4,33 5.551,34 5.854,35 6.047,36 6.019,37 186.553,38 186.553,39 0.314,40 -3.7,41 -3.67,42 -3.49,43 2.47,44 6.1,45 8.826,46 5,47 5,51 1.048,54 8.696,55 4,56 3.995,59 5.054,60 103.973,61 0.155,62 1.951,63 3.894,64 -0.117,65 1.693,66 82.58,67 39.5,68 0.66,69 1.483,70 1,71 1,72 1,73 2,74 1,75 5.211,76 0.834,77 42.1,78 2.33,79 1.359,80 0.669,81 6.573,82 6.454,83 3.635,84 3.635,85 67.104,86 6.822,87 11.348,88 11.914,89 4.501,90 3.456,91 2.501,92 2.378,93 5.187,94 0.758,95 2.501,96 0.633,97 3.975,98 0.131,100 4.982,101 5.483,102 6.306,103 2,104 16.295,105 8.416,106 6.382,107 9.135,108 9.913,109 11.57,110 10.504,111 6.645,112 1,113 12.542,114 14.077,115 5.411,116 7.16,117 3.611,118 3.807,119 7.171,120 8.015,121 7.16,122 4.45,123 8.835,124 9.679,125 1.221,126 4.46,127 0.741,128 3.892,129 -0.01,131 5.216,132 1.128,133 0.845,135 4.422,136 1.459,137 1.1,138 1.415,139 0.243,140 0.392,141 3.516,142 3.582,143 1.653,144 4.321,145 4.043,146 3.892,147 16.257,148 4.437,149 1.823,150 1.037,151 1.338,152 0.919,154 9,155 6,156 2,157 2,158 2,159 3.794,160 0.522,162 3.794,163 3.924,164 3.794,165 2,166 1,167 7.268,168 0.5,169 7.075,170 5.957,171 6.228,172 1.38,173 0.761,174 0.241,175 4.161,176 4.588,177 3.665,178 0.932,179 6.028,180 1.272,182 0.835,183 0.278,184 5.731,185 18.527,186 79.736,187 22.985,188 4.151,190 173.26,191 14.046,192 0.705,193 1.02,194 0.997,195 7.116,196 3.812,197 1.686,198 11.522,199 2.307,200 5.323,201 84.39,202 8.246,203 3.745,204 3.85,205 3.356,206 3.247,207 5.077,208 3.267,209 4.278,210 3.693,211 3.577,212 5.644,213 3.571,214 3.656,215 5.707,216 3.642,217 4.637,218 3.606,219 3.577,220 5.732,221 3.548,222 3.502,223 3.445,224 3.438,225 4.174,226 4.363,227 3.291,228 3.337,229 5.471,230 3.29,231 4.023,232 4.226,233 3.187,234 3.223,235 5.262,236 3.155,237 3.897,238 4.082,239 3.155,240 3.058,241 5.402,242 3.03,243 0.148,244 0.539,245 6.521,246 3.126,247 24.229,248 3.484,249 0.366,250 0.784,251 10.542,252 5.286,253 54.11,254 0.456,255 65.819,256 0.447,257 0.876,258 51.271,259 0.492,260 0.775,261 5.417,262 0.465,263 0.677,264 4.859,265 68.215,266 0.396,267 0.585,268 12.162,269 4.663,270 45.889,271 6.215,272 0.363,273 0.512,274 10.403,275 3.723,276 63.805,277 4.819,278 34,279 32,280 0.302,281 0.672,282 0.77,283 0.845,284 0.845,285 0.845,286 3.187,301 8,302 2,311 2,312 1,316 1,317 1,318 1,319 1,320 5,323 1,324 3,325 10,326 1,329 7,332 3,333 6,334 2,337 9,341 7,342 2,343 2,345 5,349 6,352 1,353 1,355 2,358 9,360 1,361 1,362 1,365 1,370 7,375 1,376 2,380 4,381 1,384 1,385 1,388 1,390 3,393 2,395 776,396 14.947,397 14.947,398 14.947,399 14.947,400 14.947,401 12.994,402 18.444,403 8.979,404 15.189,405 11.86,406 11.86,407 11.86,408 11.86,409 11.86,410 8.915,411 4.312,412 12.237,413 3.562,414 1.494,415 0.947,416 0.526,417 0.526,418 0.526,419 3.847,422 1,423 1,424 1,425 539,426 3.742,432 1.981,433 32.879,434 1,435 1,436 1,437 1,438 1,439 0.6,441 1,442 1,443 0.8,444 51.5,445 265,446 4.221,447 3.683,448 6.061,449 3.848,450 2.867,451 2.397,452 8.736,453 2.806,454 4.042,455 3.634,456 5.528,457 3.652,458 2.664,459 1.674,460 7.499,461 2.635,462 2.903,463 1.119,464 3.604,465 2.771,466 3.234,467 2.262,468 2.869,469 0.242,470 6.508,471 2.183,472 3.371,473 2.425,474 2.879,475 1.928,476 2.555,477 0.135,478 4.628,479 3.241,480 2.345,481 4.396,482 2.792,483 1.815,484 2.429,486 4.493,487 1.747,488 2.759,489 1.838,490 4.013,491 2.244,492 1.25,493 1.766,495 3.302,496 1.224,497 2.5,498 1,499 3.414,500 2,501 1,502 1.5,504 2.275,505 1,506 2.5,507 1,508 3.414,509 2,510 1,511 1.5,513 2.275,514 1,515 1.491,516 0.98,517 2.836,518 1.156,519 0.187,520 0.227,522 0.452,523 0.178,524 1.293,525 0.657,526 2.52,527 0.9,528 -0.06,529 -0.074,531 -0.148,532 -0.057,533 0.921,534 0.321,535 2.348,536 0.537,537 -0.453,538 -0.553,540 -1.196,541 -0.434,542 0.655,543 0.201,544 2,545 0.15,546 -0.835,547 -1.031,548 -2,549 -0.811,550 0.523,551 -0.3,552 2,553 0.044,554 -1,555 -1.244,556 -2,557 -0.9,558 0.5,559 -0.379,560 1.783,562 -1,563 -1.444,564 -2.043,565 -0.933,566 10.533,567 0.458,568 0.65,569 0.028,570 31.75,571 17.5,572 14.25,573 13.757,574 0.598,575 24.867,576 0.654,577 24.248,578 1.054,579 6.784,580 0.295,581 0.18,582 0.171,585 1.041,586 0.912,587 0.809,588 0.452,589 1.034,590 1.164,591 0.405,592 1.188,593 1.007,594 1.173,595 1.058,596 1.024,597 1.088,598 1.021,599 0.89,600 1.065,601 0.796,602 0.972,603 1.405,604 0.999,605 0.972,606 1.46,607 0.96,608 1.143,609 0.938,610 1.031,611 0.494,612 0.986,613 0.803,614 1.049,615 0.561,616 1.029,617 0.747,618 0.958,619 0.87,620 1.035,621 1.017,622 6,623 0.124,624 2,625 1.25,626 1.284,627 0.674,628 0.402,629 0.299,630 0.18,631 0.12,632 5804,633 21577,634 1.946,636 8,639 2,642 1.65,643 1.792,644 3.491,645 1,646 1,647 1,648 64.063,649 1.686,650 3.754,651 4.301,652 4.722,653 4.722,654 4.722,655 2.926,656 3.882,657 4.488,658 3.667,659 927.686,660 7.697,661 11129.2,662 1,663 1,664 1,665 199.421,666 1.51,667 4.433,668 0.25,669 0.009,670 0.063,671 0.042,672 0.046,673 0.027,674 0.02,675 0.017,676 0.011,677 0.008,678 0.491,679 0.17,680 1,681 1.288,682 110.638,683 -0.166,684 0.133,685 -0.036,686 0.12,687 -0.184,688 0.099,689 0.058,690 0.049,691 -0.116,692 0.247,693 -0.251,694 0.026,695 -0.269,696 -0.079,697 -0.197,698 -0.08,699 0.106,700 -0.059,701 0.029,702 0.05,703 -0.265,704 -0.06,705 -0.1,706 -0.002,707 -0.233,708 -0.003,709 -0.111,710 0.108,711 -0.161,712 0.044,713 -0.225,714 -0.053,715 0.307,716 -0.08,717 0.172,718 0.121,719 0.032,720 -0.004,721 0.112,722 -0.051,723 0.236,724 -0.032,725 2.589,726 5.007,727 24.355,728 1.024,729 1.127,730 3.219,731 3.497,732 3.97,733 3.932,734 4.043,735 6.749,736 313.34,737 3.219,738 4.727,739 5.517,740 6.361,741 7.9,742 1,746 1,748 1,751 8,756 4,757 12,761 1,762 1,765 38,767 15,768 2,769 24,771 39,772 16,773 12,774 8,775 1,777 2,778 2,785 15,786 1,788 3,791 1,792 2,795 3,797 1,798 1,800 15,801 7,802 7,805 3,809 1,810 4,819 2,826 1,831 1,835 1,837 2,844 23,847 1,848 1,849 1,850 1,858 10.5,859 1,860 2,862 1,863 12.833,864 6.45,865 5.111,866 1.911,868 5.465,869 3.526,870 4.06,871 0.875,872 30,873 8.423,874 3.518,875 8.29,876 15.174,877 11.69,878 2.79,879 64.167,881 117.711,882 102.716,884 103.973,887 102.716,888 221.684,889 82.58,891 75.81,892 119.085,893 57.043,894 4.903} {0 CHEMBL436851,1 0.305,2 248.598,3 124.359,4 186.01,5 2.838,6 101.816,7 -0.149,8 3.41,10 3.41,11 186.01,12 1,13 2,14 0.771,17 0.936,18 0.154,19 0.639,20 0.864,21 1.05,23 0.313,25 2.059,27 -0.02,28 2.032,29 4,30 6,32 3,33 6.199,34 6.494,35 6.841,36 6.785,37 248.598,38 248.598,39 0.177,40 -2.87,41 -2.88,42 -2.79,43 1.643,44 2.7,45 10.555,46 6,47 6,51 0.95,55 3,56 4.11,59 5.496,60 227.798,61 0.169,62 1.847,63 3.976,64 -0.01,65 1.969,66 138.511,67 48.9,68 0.605,69 1.519,70 2,71 2,72 2,73 2,74 2,75 10.891,76 0.65,77 37.5,78 2.428,79 1.299,80 0.637,81 15.105,82 14.676,83 3.504,84 3.504,85 174.784,86 7.421,87 12.376,88 12.911,89 5.674,90 4.066,91 3.081,92 3.02,93 6.116,94 1.192,95 3.081,96 0.472,97 4.093,98 0.12,100 5.583,101 6.004,102 6.892,104 56.968,105 26.734,106 21.933,107 9.827,108 10.838,109 12.44,110 11.487,111 17.712,112 9,113 13.668,114 15.193,115 6.446,116 10.107,117 4.407,118 4.663,119 7.992,120 8.876,121 10.107,122 6.007,123 9.734,124 10.621,125 1.233,126 5.085,127 0.837,128 5.176,129 -0.06,130 3,131 9.873,132 1.145,133 0.981,134 3,135 5.426,136 1.49,137 1.213,138 1.467,139 0.172,140 0.271,141 3.874,142 3.916,143 1.977,144 5.469,145 5.153,146 5.215,147 52.542,148 5.55,149 2.645,150 1.633,151 1.849,152 1.589,154 16,155 6,156 4,157 4,158 19,159 4.427,160 0.444,162 4.427,163 4.063,164 4.427,165 2,166 1,167 8.042,168 0.333,169 24.736,170 26.944,171 19.164,172 1.117,173 0.478,174 -0.026,175 5.109,176 5.646,177 4.586,178 2.485,179 16.747,180 1.834,181 -2.65,182 0.956,183 0.319,184 6.783,185 62.251,186 250.309,187 23.278,188 11.736,190 334.349,191 59.595,192 1.388,193 1.636,194 1.627,196 4.156,197 1.561,198 13.822,199 3.177,200 10.095,201 168.411,202 7.021,203 4.548,204 4.683,205 4.041,206 4.032,207 5.649,208 4.009,209 5.298,210 4.418,211 4.435,212 6.18,213 4.383,214 4.463,215 6.506,216 4.5,217 5.809,218 4.521,219 4.566,220 6.62,221 4.499,222 4.552,223 4.553,224 4.517,225 5.537,226 5.759,227 4.634,228 4.686,229 6.666,230 4.625,231 5.638,232 5.85,233 4.72,234 4.791,235 6.786,236 4.726,237 5.745,238 5.98,239 4.709,240 4.845,241 6.917,242 4.757,243 0.076,244 1.298,245 19.451,246 7.741,247 19.497,248 10.889,249 0.442,250 2.041,251 36.327,252 13.297,253 61.054,254 0.886,255 123.337,256 0.895,257 2.519,258 143.452,259 1.406,260 2.46,261 14.913,262 1.046,263 2.707,264 18.438,265 161.291,266 1.014,267 2.997,268 65.475,269 21.115,270 156.037,271 30.029,272 1.377,273 3.218,274 74.313,275 22.731,276 252.257,277 33.423,278 99,279 67,280 0.233,281 0.551,282 0.732,283 0.823,284 0.85,285 0.85,286 3.832,288 3,290 1,292 2,293 3,301 9,302 1,304 1,307 1,310 1,311 3,312 1,313 1,319 2,320 6,322 2,323 4,324 3,325 16,328 1,329 10,332 4,333 6,337 15,340 2,341 8,342 2,344 4,345 13,347 2,349 5,351 4,352 13,355 1,356 1,358 12,361 5,362 17,366 2,367 3,369 2,370 18,373 3,374 10,376 2,380 18,384 2,385 11,387 6,388 7,390 4,395 4821,396 29.43,397 29.43,398 29.43,399 29.43,400 29.43,401 26.695,402 25.626,403 17.506,404 29.736,405 23.726,406 23.726,407 23.726,408 23.726,409 23.726,410 19.541,411 8.38,412 24.176,413 4.898,414 2.766,415 1.556,416 0.942,417 0.765,418 0.765,419 4.516,425 1302,426 6.164,428 275.132,430 230.059,432 2.117,433 68.803,436 0.25,437 0.33,438 0.33,439 0.7,440 1,441 0.17,443 0.4,444 98.5,445 622,446 4.511,447 3.954,448 6.735,449 4.154,450 3.174,451 2.018,452 10.892,453 3.139,454 4.284,455 3.776,456 6.483,457 4.119,458 3.126,459 1.94,460 10.157,461 3.082,462 3.655,463 1.893,464 4.04,465 3.567,466 3.768,467 2.777,468 3.338,469 1.38,470 8.907,471 2.747,472 3.926,473 2.988,474 3.656,475 2.661,476 3.204,477 1.2,478 8.497,479 3.742,480 2.904,481 5.389,482 3.398,483 2.395,484 2.951,485 0.629,486 6.915,487 2.397,488 3.659,489 2.814,490 5.189,491 3.157,492 2.233,493 2.902,494 0.204,495 6.252,496 2.146,497 3.461,498 2.763,499 5.026,500 3.138,501 2.148,502 2.582,503 0.129,504 5.726,505 2.037,506 3.224,507 2.537,508 4.714,509 2.954,510 1.964,511 2.393,512 0.12,513 5.178,514 1.926,515 3.032,516 2.174,517 4.657,518 2.742,519 1.743,520 2.298,522 4.812,523 1.729,524 3.027,525 1.989,526 4.414,527 2.514,528 1.532,529 2.142,531 4.312,532 1.503,533 2.884,534 1.774,535 4.044,536 2.476,537 1.471,538 2.003,540 3.288,541 1.475,542 2.818,543 1.532,544 3.759,545 2.448,546 1.453,547 1.872,548 3.098,549 1.442,550 2.5,551 1.503,552 3.604,553 2.26,554 1.286,555 1.5,556 2.902,557 1.249,558 2.477,559 1.491,560 3.571,561 2.169,562 1.179,563 1.434,564 2.774,565 1.161,566 20.967,567 0.466,568 1.35,569 0.03,570 50.25,571 21.5,572 28.75,573 53.996,574 1.2,575 51.033,576 0.58,577 49.206,578 1.093,579 9.672,580 0.215,581 0.261,582 0.173,583 0.024,585 1.398,586 1.183,587 1.049,588 0.592,589 1.2,590 1.147,591 0.509,592 0.958,593 1.104,594 1.094,595 1.146,596 0.995,597 1.139,598 1.238,599 0.846,600 0.864,601 1.302,602 0.798,603 1.718,604 0.981,605 0.896,606 1.741,607 0.953,608 0.959,609 0.949,610 0.926,611 1.238,612 1.05,613 1.042,614 1.079,615 1.359,616 1.042,617 1.178,618 0.973,619 1.045,620 0.971,621 0.986,622 10.5,623 0.454,624 4.667,625 3.535,626 2.428,627 1.722,628 1.327,629 1.224,630 0.877,631 0.678,632 33426,633 86814,634 1.988,635 9,636 16,639 2,640 10,642 1.835,643 1.831,644 3.734,648 137.374,649 1.561,650 3.693,651 4.903,652 5.517,653 5.695,654 5.695,655 3.083,656 4.606,657 5.462,658 3.992,659 3952.19,660 9.729,661 75767.4,665 568.43,666 1.609,667 5.399,668 0.219,669 0.007,670 0.07,671 0.054,672 0.035,673 0.024,674 0.017,675 0.014,676 0.01,677 0.009,678 0.459,679 0.17,680 0.63,681 1.507,682 262.176,683 -0.07,684 -0.082,685 0.026,686 -0.006,687 -0.064,688 0.026,689 -0.025,690 0.089,691 -0.053,692 0.101,693 0.044,694 -0.032,695 -0.116,696 -0.134,697 -0.05,698 -0.049,699 0.181,700 0.083,701 -0.06,702 0.163,703 -0.129,704 0.063,705 -0.149,706 0.041,707 -0.022,708 -0.04,709 0.01,710 0.05,711 0.043,712 0.052,713 -0.02,714 0.055,715 -0.051,716 -0.015,717 -0.043,718 -0.076,719 -0.054,720 0.018,721 -0.039,722 0.018,723 0.043,724 -0.008,725 2.316,726 6.982,727 61.07,728 1.003,729 1.136,730 3.892,731 4.22,732 4.796,733 4.89,734 5.017,735 8.922,736 617.83,737 3.892,738 5.442,739 6.267,740 7.146,741 8,742 2,747 3,748 1,749 1,750 2,751 9,752 1,754 1,756 2,757 16,758 1,765 88,767 21,768 2,769 48,771 91,772 33,773 13,774 9,775 1,777 4,778 5,781 3,782 1,785 18,786 15,788 5,792 4,794 1,795 5,800 43,801 12,802 12,805 7,809 0.75,810 5,811 1,816 1,818 2,819 2,821 1,824 2,825 1,831 2,837 3,841 3,844 45,848 8,849 2,852 3,853 1,854 1,858 5.7,860 4,862 1,863 24.583,864 16.1,865 9.819,866 5.286,868 11.764,869 4.127,870 4.652,871 0.889,872 65,873 16.939,874 7.377,875 7.917,876 31.654,877 25.983,878 2.417,879 108.75,881 435.531,882 167.513,884 110.087,887 167.513,888 545.618,889 138.511,890 26.476,891 85.286,892 141.633,893 31.623,894 5.879} {0 CHEMBL538226,1 0.36,2 224.957,3 88.927,4 151.85,5 3.229,6 143.274,7 -0.048,8 3.206,10 3.206,11 151.85,12 1,13 1,14 0.84,17 0.91,18 0.106,19 0.656,20 0.891,21 1.132,23 0.335,25 2.056,26 2,27 -0.127,28 2.042,29 4,30 5,32 1,33 5.023,34 5.204,35 5.417,36 5.522,37 224.957,38 224.957,39 0.169,40 -1.82,41 -1.88,42 -1.89,43 0.591,44 0.35,45 8.298,46 6,47 6,48 1,49 2,50 1,51 1.129,52 1,53 42.683,54 10.48,55 4,56 4.036,59 5.282,60 193.146,61 0.182,62 1.734,63 3.879,64 -0.078,65 1.871,66 106.839,67 50,68 0.591,69 1.508,70 1,71 1,72 1,73 1,74 1,75 5.52,76 0.715,77 34.4,78 0.954,79 1.13,80 0.621,81 10.816,82 10.619,83 3.378,84 3.378,85 132.549,86 6.725,87 12.041,88 12.578,89 5.5,90 3.709,91 2.723,92 2.674,93 5.573,94 1.05,95 2.723,96 0.605,97 3.989,98 0.12,100 4.833,101 5.144,102 5.52,104 47.219,105 18.631,106 18.82,107 8.875,108 9.661,109 11.16,110 11.16,111 11.773,112 8,113 12.093,114 13.511,115 6.034,116 8.591,117 4.111,118 4.344,119 7.664,120 8.541,121 8.591,122 5.352,123 9.409,124 10.288,125 1.052,126 4.486,127 0.913,128 4.635,129 -0.07,130 6,131 6.148,132 1.072,133 0.832,134 1,135 5.167,136 1.488,137 1.091,138 1.444,139 0.219,140 0.342,141 3.831,142 3.887,143 1.853,144 5.267,145 4.625,146 4.635,147 41.485,148 5.242,149 2.195,150 1.466,151 1.72,152 1.455,154 9,155 6,156 3,157 6,158 4,159 3.501,160 0.531,162 3.501,163 3.912,164 3.501,165 1,166 1,167 7.203,168 0.176,169 18.158,170 20.132,171 13.826,172 1.031,173 0.375,174 0.051,175 4.813,176 5.404,177 4.272,178 1.804,179 11.623,180 1.717,181 -3.097,182 0.969,183 0.323,184 6.579,185 45.36,186 227.262,187 28.365,188 8.736,190 234.151,191 46.693,192 1.165,193 1.419,194 1.437,195 7.586,196 3.945,197 1.6,198 11.688,199 0.435,200 0.189,201 118.199,202 6.947,203 4.24,204 4.382,205 3.716,206 3.678,207 5.338,208 3.663,209 5.006,210 4.094,211 4.096,212 5.893,213 4.045,214 4.184,215 6.213,216 4.198,217 5.476,218 4.239,219 4.274,220 6.417,221 4.217,222 4.243,223 4.28,224 4.215,225 5.267,226 5.526,227 4.196,228 4.318,229 6.323,230 4.233,231 5.25,232 5.48,233 4.21,234 4.335,235 6.406,236 4.252,237 5.273,238 5.525,239 4.053,240 4.284,241 6.44,242 4.156,243 0.102,244 0.954,245 14.69,246 5.267,247 22.308,248 7.827,249 0.456,250 1.491,251 27.545,252 9.138,253 51.103,254 0.8,255 102.788,256 0.817,257 1.815,258 152.441,259 1.283,260 1.841,261 11.906,262 0.884,263 1.869,264 12.856,265 126.282,266 0.754,267 1.849,268 45.169,269 13.559,270 146.446,271 20.32,272 1.048,273 1.783,274 47.104,275 13.863,276 181.474,277 21.083,278 55,279 47,280 0.258,281 0.593,282 0.788,283 0.87,284 0.897,285 0.897,286 3.502,288 1,292 2,293 3,294 1,301 5,302 1,311 3,312 1,319 1,320 4,322 1,323 5,324 3,325 8,329 4,331 1,332 4,333 5,337 7,341 6,342 2,344 4,345 9,347 2,349 4,351 1,352 9,355 2,356 1,358 6,362 9,364 1,365 2,367 2,370 9,373 2,374 5,376 1,380 6,382 1,385 3,388 1,389 1,390 6,394 1,395 1836,396 21.035,397 21.035,398 21.035,399 21.035,400 21.035,401 19.658,402 26.487,403 12.451,404 21.37,405 16.741,406 16.741,407 16.741,408 16.741,409 16.741,410 14.614,411 5.862,412 17.285,413 4.4,414 2.328,415 1.123,416 0.617,417 0.449,418 0.449,419 4.177,423 1,424 1,425 777,426 4.583,428 102.448,432 1.852,433 52.545,436 0.75,437 0.67,438 0.83,439 0.9,440 1,441 0.67,442 0.5,443 0.76,444 71,445 374,446 4.282,447 3.947,448 6.736,449 4.13,450 3.166,451 2.017,452 10.892,453 3.05,454 4.115,455 3.679,456 6.555,457 3.972,458 3.043,459 1.938,460 10.164,461 2.83,462 3.49,463 1.893,464 3.77,465 3.404,466 3.417,467 2.428,468 2.984,469 1.246,470 7.186,471 2.406,472 3.528,473 2.769,474 3.259,475 2.306,476 2.668,477 0.677,478 6.753,479 3.398,480 2.643,481 5.036,482 3.098,483 2.089,484 2.469,485 0.63,486 5.679,487 2.079,488 3.037,489 2.505,490 4.531,491 2.771,492 1.776,493 2.133,494 0.209,495 4.546,496 1.753,497 2.869,498 1.99,499 4.204,500 2.477,501 1.474,502 1.933,503 0.132,504 3.436,505 1.476,506 2.5,507 1.782,508 3.92,509 2.382,510 1.414,511 1.5,512 0.083,513 3.185,514 1.365,515 2.493,516 1.58,517 3.74,518 2.202,519 1.278,520 1.431,522 3.024,523 1.178,524 2.414,525 1.491,526 3.596,527 2.158,528 1.171,529 1.414,531 2.789,532 1.148,533 2.371,534 1.278,535 3.425,536 2,537 1,538 1.294,540 2.136,541 1,542 1.891,543 1.116,544 3.247,545 1.757,546 0.773,547 0.817,548 1.964,549 0.754,550 1.815,551 1,552 3.247,553 1.541,554 0.511,555 0.611,556 1.271,557 0.519,558 1.295,559 0.766,560 2.759,561 1.063,562 0.128,563 0.138,564 0.302,565 0.118,566 14.733,567 0.46,568 0.898,569 0.028,570 33,571 12,572 21,573 34.334,574 1.073,575 37.467,576 0.585,577 29.868,578 0.933,579 6.538,580 0.204,581 0.273,582 0.179,585 1.529,586 1.226,587 1.076,588 0.598,589 1.27,590 1.211,591 0.523,592 1.026,593 0.983,594 1.053,595 1.018,596 0.98,597 1.029,598 1.329,599 1.043,600 1.041,601 1.327,602 0.994,603 1.243,604 0.985,605 0.946,606 1.282,607 0.986,608 0.961,609 0.865,610 0.881,611 1.175,612 1.077,613 1.041,614 1.108,615 1.176,616 1.066,617 0.995,618 0.992,619 1.076,620 1.088,621 1.111,622 6.5,623 0.206,624 3.778,625 2.556,626 2.054,627 1.163,628 0.848,629 0.723,630 0.345,631 0.28,632 12883,633 35504,634 1.976,636 12,637 1,639 3,640 10,642 1.749,643 1.811,644 3.503,646 1,648 102.383,649 1.6,650 3.672,651 4.877,652 5.383,653 5.551,654 5.551,655 2.913,656 4.688,657 4.972,658 3.687,659 1828.93,660 8.722,661 26706.8,663 1,665 384,666 1.531,667 4.907,668 0.191,669 0.008,670 0.08,671 0.052,672 0.04,673 0.023,674 0.017,675 0.014,676 0.009,677 0.009,678 0.444,679 0.17,680 0.88,681 1.042,682 167.519,683 -0.111,684 -0.138,685 0.012,686 0.003,687 -0.082,688 0.03,689 -0.031,690 0.016,691 -0.09,692 0.083,693 -0.034,694 0.09,695 -0.071,696 -0.023,697 -0.081,698 -0.129,699 -0.028,700 -0.066,701 -0.1,702 -0.03,703 0.043,704 0.009,705 -0.061,706 0.003,707 0.059,708 -0.043,709 -0.063,710 0.155,711 0.03,712 0.104,713 -0.061,714 0.093,715 -0.09,716 -0.075,717 -0.055,718 -0.037,719 -0.058,720 -0.052,721 -0.089,722 -0.085,723 0.044,724 -0.116,725 2.416,726 6.327,727 32.523,728 1.006,729 1.144,730 3.555,731 3.871,732 4.466,733 4.466,734 4.554,735 7.059,736 444.6,737 3.555,738 5.094,739 5.932,740 6.806,741 9.4,742 1,744 1,747 3,748 1,751 5,756 1,757 6,765 64,767 10,768 1,769 34,771 66,772 22,773 6,774 5,777 3,778 3,781 1,785 10,786 12,788 4,791 1,792 3,795 4,800 32,801 10,802 10,805 6,809 1,810 4,816 1,818 1,819 2,824 2,825 1,831 1,833 1,835 1,837 3,841 1,844 32,847 1,848 7,849 2,852 4,853 2,858 6.3,860 3,863 17.667,864 10.933,865 7.111,866 3.826,868 8.374,869 3.738,870 4.167,871 0.875,872 49,873 12.051,874 5.296,875 8.036,876 22.464,877 18.671,878 2.536,879 81.167,881 306.049,882 92.289,884 118.118,887 92.289,888 424.167,889 106.839,890 8.825,891 90.065,892 89.549,893 37.982,894 5.602} {0 CHEMBL544222,1 0.342,2 239.844,3 99.173,4 160.64,5 3.747,6 161.285,7 -0.049,8 3.262,10 3.262,11 160.64,12 1,13 1,14 0.838,17 0.943,18 0.127,19 0.631,20 0.866,21 1.096,23 0.332,25 2.171,26 2,27 -0.069,28 2.14,29 3,30 4,32 4,33 6.118,34 6.463,35 6.788,36 7.102,37 239.844,38 239.844,39 0.187,40 -3.08,41 -3.07,42 -2.96,43 1.846,44 3.408,45 10.41,46 7,47 7,48 1,49 2,50 1,51 1.077,52 1,53 42.683,54 10.75,55 2,56 4.127,59 5.499,60 169.604,61 0.18,62 1.862,63 4.056,64 -0.081,65 2.02,66 121.726,67 47.4,68 0.617,69 1.497,70 1,71 1,72 1,73 1,74 1,75 5.613,76 0.729,77 39.5,78 2.613,79 1.335,80 0.648,81 13.24,82 12.964,83 3.474,84 3.474,85 142.795,86 7.315,87 12.225,88 12.768,89 5.667,90 3.877,91 2.893,92 2.815,93 5.958,94 1.256,95 2.893,96 0.525,97 4.103,98 0.12,100 5.51,101 6.016,102 6.94,104 54.08,105 23.27,106 24.105,107 9.725,108 10.704,109 12.357,110 11.353,111 16.068,112 7,113 13.574,114 15.134,115 6.17,116 9.118,117 4.331,118 4.564,119 7.882,120 8.753,121 9.118,122 5.529,123 9.615,124 10.487,125 1.275,126 5.012,127 0.912,128 5.081,129 0.046,130 3,131 7.748,132 1.289,133 0.923,135 5.297,136 1.477,137 0.973,138 1.449,139 0.186,140 0.288,141 3.884,142 3.937,143 2.027,144 5.433,145 4.99,146 5.118,147 45.51,148 5.398,149 2.395,150 1.56,151 1.775,152 1.502,154 20,155 14,156 13,157 12,158 23,159 4.431,160 0.55,162 4.431,163 4.053,164 4.431,165 1,166 1,167 7.871,168 0.395,169 21.458,170 23.58,171 16.143,172 1.181,173 0.55,174 0.037,175 4.945,176 5.516,177 4.506,178 2.286,179 14.946,180 1.766,181 -3.719,182 0.935,183 0.312,184 6.701,185 51.457,186 216.057,187 26.619,188 9.612,190 563.284,191 54.86,192 1.294,193 1.543,194 1.556,195 7.729,196 4.074,197 1.553,198 11.925,199 2.581,200 6.664,201 151.58,202 7.167,203 4.409,204 4.542,205 3.918,206 3.919,207 5.537,208 3.896,209 5.119,210 4.283,211 4.324,212 6.06,213 4.269,214 4.389,215 6.364,216 4.43,217 5.627,218 4.401,219 4.525,220 6.525,221 4.445,222 4.467,223 4.522,224 4.447,225 5.442,226 5.686,227 4.458,228 4.524,229 6.579,230 4.458,231 5.433,232 5.655,233 4.514,234 4.563,235 6.647,236 4.509,237 5.457,238 5.665,239 4.552,240 4.633,241 6.711,242 4.563,243 0.088,244 1.128,245 16.39,246 6.644,247 23.329,248 9.113,249 0.405,250 1.789,251 29.69,252 11.528,253 53.861,254 0.738,255 108.484,256 0.738,257 2.394,258 149.599,259 1.104,260 2.435,261 16.487,262 0.876,263 2.456,264 16.052,265 146.78,266 0.805,267 2.435,268 53.636,269 16.629,270 165.008,271 23.527,272 0.946,273 2.553,274 53.926,275 18.147,276 189.58,277 25.25,278 55,279 59,280 0.238,281 0.572,282 0.732,283 0.834,284 0.897,285 0.909,286 3.718,288 1,292 1,293 3,294 1,301 12,302 4,311 3,312 1,320 2,322 1,323 6,324 4,325 24,329 3,331 3,332 6,333 20,337 5,341 9,342 11,344 3,345 8,347 3,349 6,352 11,355 2,356 2,358 6,362 13,364 1,365 2,367 9,370 11,373 2,374 12,377 2,379 1,380 17,382 1,385 9,388 1,389 1,390 12,394 1,395 3832,396 26.62,397 26.62,398 26.62,399 26.62,400 26.62,401 23.933,402 26.173,403 15.872,404 26.904,405 21.222,406 21.222,407 21.222,408 21.222,409 21.222,410 17.201,411 7.523,412 21.68,413 4.695,414 2.518,415 1.478,416 0.813,417 0.405,418 0.326,419 4.408,425 1008,426 5.148,431 208.289,432 1.544,433 56.443,436 0.5,437 0.33,438 0.5,439 0.8,440 1,441 0.5,442 0.5,443 0.59,444 87,445 477,446 4.499,447 3.829,448 6.564,449 4.068,450 3.088,451 1.991,452 10.286,453 3.057,454 4.146,455 3.681,456 6.521,457 3.989,458 3.041,459 1.937,460 10.18,461 2.882,462 3.475,463 1.888,464 3.918,465 3.405,466 3.672,467 2.686,468 3.171,469 1.246,470 8.414,471 2.635,472 3.766,473 3.101,474 3.401,475 2.404,476 3.009,477 0.677,478 6.986,479 3.507,480 2.732,481 5.289,482 3.224,483 2.278,484 2.851,485 0.368,486 6.727,487 2.153,488 3.465,489 2.631,490 5.173,491 3.092,492 2.07,493 2.62,494 0.207,495 6.095,496 2.102,497 3.371,498 2.35,499 4.673,500 3.019,501 2.015,502 2.452,503 0.083,504 5.075,505 2.007,506 3.118,507 2.02,508 4.327,509 2.618,510 1.618,511 2.427,512 0.033,513 3.917,514 1.618,515 2.929,516 1.89,517 4.151,518 2.524,519 1.529,520 2.086,522 3.715,523 1.519,524 2.772,525 1.775,526 4.03,527 2.386,528 1.414,529 1.904,531 3.293,532 1.371,533 2.638,534 1.618,535 3.764,536 2.343,537 1.39,538 1.613,540 3.114,541 1.319,542 2.5,543 1.58,544 3.731,545 2.266,546 1.271,547 1.5,548 2.897,549 1.262,550 2.45,551 1.491,552 3.588,553 2.134,554 1.17,555 1.414,556 2.822,557 1.117,558 2.414,559 1.276,560 3.51,561 2.006,562 1,563 1.372,564 2.46,565 1,566 18.733,567 0.468,568 1.035,569 0.026,570 47.25,571 22,572 25.25,573 41.837,574 1.046,575 44.267,576 0.582,577 45.787,578 1.145,579 9.611,580 0.24,581 0.24,582 0.141,585 1.259,586 1.048,587 0.963,588 0.57,589 1.165,590 1.147,591 0.547,592 1.047,593 0.961,594 1.066,595 0.992,596 1.021,597 1.02,598 1.254,599 1.082,600 1.034,601 1.217,602 1.029,603 1.049,604 1.045,605 0.992,606 1.092,607 0.974,608 0.985,609 0.878,610 0.873,611 1.418,612 0.982,613 0.995,614 0.928,615 1.378,616 0.898,617 1.173,618 1.049,619 1.034,620 1.061,621 1.039,622 8,623 0.5,624 4.444,625 2.813,626 2.52,627 1.292,628 1.062,629 0.97,630 0.634,631 0.566,632 23437,633 62379,634 2.021,636 17,637 1,639 3,640 8,642 1.81,643 1.875,644 3.495,648 118.009,649 1.553,650 3.73,651 4.77,652 5.435,653 5.843,654 5.922,655 2.842,656 4.872,657 5.295,658 3.707,659 2891.66,660 9.408,661 50387.7,665 474.842,666 1.467,667 5.242,668 0.186,669 0.007,670 0.075,671 0.045,672 0.041,673 0.02,674 0.016,675 0.014,676 0.009,677 0.008,678 0.42,679 0.17,680 0.63,681 0.922,682 222.844,683 -0.109,684 0.008,685 0.007,686 0.069,687 -0.097,688 0.063,689 0.007,690 -0.006,691 -0.075,692 0.076,693 -0.031,694 0.108,695 -0.091,696 -0.003,697 -0.095,698 -0.112,699 -0.081,700 -0.06,701 -0.088,702 -0.063,703 0.154,704 -0.059,705 0.044,706 -0.032,707 0.138,708 -0.016,709 -0.079,710 0.07,711 0.04,712 0.06,713 -0.076,714 0.072,715 -0.119,716 0.009,717 0.025,718 -0.038,719 0.06,720 -0.041,721 -0.04,722 -0.051,723 0.041,724 -0.059,725 2.491,726 6.685,727 43.21,728 1.002,729 1.132,730 3.784,731 4.094,732 4.771,733 4.754,734 4.883,735 7.677,736 544.72,737 3.784,738 5.323,739 6.159,740 7.027,741 7.9,742 1,744 1,747 3,748 1,750 2,751 12,756 2,757 17,765 76,767 21,768 3,769 43,771 79,772 30,773 16,774 12,777 4,778 5,781 1,785 20,786 10,788 4,791 1,792 3,795 4,800 36,801 10,802 10,805 6,809 0.75,810 4,819 4,822 1,824 3,831 1,833 1,835 1,837 3,841 1,844 40,847 1,848 5,849 3,852 4,853 1,858 5.3,860 3,863 21.333,864 13.067,865 8.861,866 4.394,868 10.018,869 4.034,870 4.554,871 0.875,872 63,873 15.015,874 6.574,875 7.942,876 28.03,877 23.161,878 2.442,879 97.667,881 341.362,882 162.314,884 118.118,887 162.314,888 459.48,889 121.726,890 8.825,891 156.398,892 89.549,893 46.313,894 7.602} {0 CHEMBL69394,1 0.333,2 181.647,3 36.738,4 119.49,5 0.149,6 60.694,7 -0.071,8 3.441,10 3.441,11 119.49,14 0.729,17 0.948,18 0.1,19 0.663,20 0.803,21 1.057,23 0.341,25 2.096,27 -0.105,28 2.103,29 1,30 4,32 3,33 5.635,34 5.875,35 6.105,36 6.371,37 181.647,38 181.647,39 0.123,40 -3.85,41 -3.81,42 -3.62,43 2.625,44 6.89,45 10.561,46 2,47 2,51 1.064,54 9.785,55 2,56 4.066,59 5.545,60 201.347,61 0.182,62 1.782,63 3.907,64 -0.061,65 2.001,66 27.384,67 47.4,68 0.616,69 1.513,76 0.568,77 39.5,78 2.058,79 1.242,80 0.644,81 13.785,82 13.572,83 3.657,84 3.657,85 54.748,86 7.122,87 12.418,88 12.941,89 5.584,90 3.665,91 2.697,92 2.602,93 5.498,94 1.436,95 2.697,96 0.311,97 4.026,98 0.117,100 5.301,101 5.714,102 6.595,103 1,104 51.204,105 23.656,106 21.994,107 9.365,108 10.17,109 11.751,110 11.517,111 16.868,112 5,113 12.736,114 14.214,115 6.027,116 8.555,117 4.407,118 4.635,119 7.956,120 8.843,121 8.555,122 5.475,123 9.728,124 10.623,125 1.419,126 4.898,127 0.951,128 5.242,129 -0.115,130 3,131 6.808,132 1.338,133 1.069,134 2,135 5.325,136 1.493,137 0.908,138 1.453,139 0.122,140 0.202,141 3.88,142 3.919,143 2.007,144 5.351,145 5.106,146 5.283,147 46.84,148 5.403,149 2.463,150 1.699,151 1.907,152 1.513,154 15,155 2,156 2,158 4,159 3.719,160 0.7,162 3.719,163 3.962,164 3.719,167 7.579,168 0.273,169 22.82,170 19.682,171 16.38,172 1.125,173 0.463,174 -0.085,175 5.004,176 5.543,177 4.502,178 2.237,179 16.248,180 1.901,181 -1.474,182 0.954,183 0.318,184 6.626,185 52.797,186 226.858,187 41.616,188 10.553,190 660.792,191 44.511,192 1.153,193 1.407,194 1.429,196 3.95,197 1.553,198 18.325,199 2.269,200 5.148,201 147.117,202 7.22,203 4.424,204 4.541,205 3.956,206 3.92,207 5.491,208 3.906,209 5.181,210 4.3,211 4.331,212 6.074,213 4.282,214 4.376,215 6.313,216 4.421,217 5.633,218 4.351,219 4.46,220 6.514,221 4.379,222 4.371,223 4.404,224 4.337,225 5.256,226 5.462,227 4.31,228 4.394,229 6.364,230 4.336,231 5.285,232 5.486,233 4.269,234 4.354,235 6.532,236 4.282,237 5.232,238 5.481,239 4.066,240 4.216,241 6.313,242 4.122,243 0.073,244 1.104,245 16.34,246 7.085,247 14.82,248 9.392,249 0.592,250 1.805,251 32.128,252 11.732,253 61.448,254 0.664,255 84.465,256 0.915,257 2.223,258 150.87,259 1.396,260 2.093,261 15.571,262 0.718,263 2.014,264 14.382,265 114.805,266 1.192,267 1.986,268 46.769,269 14.538,270 179.206,271 19.789,272 1.035,273 1.81,274 46.1,275 13.363,276 140.325,277 19.177,278 27,279 61,280 0.239,281 0.542,282 0.72,283 0.807,284 0.837,285 0.837,286 3.717,289 2,292 7,293 1,301 9,302 2,311 3,312 1,316 1,317 1,319 5,320 7,321 1,323 1,324 2,325 16,326 1,329 9,332 2,333 9,334 1,336 2,337 12,338 3,341 2,342 2,343 1,344 6,345 14,347 3,349 6,350 2,352 5,358 9,361 5,362 9,363 1,365 2,368 1,370 9,373 1,374 5,377 1,380 6,384 1,385 9,386 1,388 2,393 1,395 3454,396 27.12,397 27.12,398 27.12,399 27.12,400 27.12,401 25.122,402 35.148,403 16.101,404 27.574,405 21.703,406 21.703,407 21.703,408 21.703,409 21.703,410 18.577,411 7.669,412 22.373,413 4.695,414 2.729,415 1.576,416 1.01,417 0.816,418 0.816,419 4.419,424 1,425 1598,426 4.243,427 116.657,432 2.975,433 59.512,436 0.75,437 0.67,438 0.83,439 0.9,440 1,441 0.83,442 1,443 0.85,444 88,445 733,446 4.545,447 4.175,448 7.235,449 4.401,450 3.432,451 2.379,452 12.764,453 3.322,454 4.105,455 3.749,456 6.175,457 3.843,458 2.88,459 2.015,460 8.963,461 2.78,462 3.635,463 1.982,464 3.883,465 3.485,466 3.563,467 2.597,468 3.134,469 1.659,470 7.385,471 2.514,472 3.795,473 3.001,474 3.481,475 2.491,476 2.97,477 1.151,478 7.121,479 3.533,480 2.701,481 5.354,482 3.434,483 2.451,484 2.68,485 0.625,486 6.938,487 2.395,488 3.442,489 2.568,490 5.329,491 3.114,492 2.139,493 2.638,494 0.605,495 6.299,496 2.09,497 3.403,498 2.535,499 5.108,500 3.073,501 2.079,502 2.466,503 0.4,504 6.062,505 2.021,506 2.92,507 2.401,508 5.001,509 2.672,510 1.7,511 2.086,512 0.273,513 5.179,514 1.643,515 2.882,516 2.206,517 4.162,518 2.487,519 1.499,520 1.873,521 0.111,522 3.49,523 1.479,524 2.571,525 1.982,526 3.967,527 2.414,528 1.446,529 1.541,531 3.146,532 1.389,533 2.5,534 1.794,535 3.662,536 2.173,537 1.205,538 1.5,540 3.05,541 1.156,542 2.5,543 1.645,544 3.634,545 2,546 1,547 1.5,548 2.455,549 1,550 2.389,551 1.435,552 3.56,553 2,554 1,555 1.307,556 2.275,557 1,558 2.304,559 1.146,560 3.414,561 1.984,562 1,563 1.168,564 2.275,565 0.983,566 18.6,567 0.465,568 0.942,569 0.024,570 45,571 18.5,572 26.5,573 40.912,574 1.023,575 45,576 0.592,577 39.392,578 0.985,579 8.849,580 0.221,581 0.264,582 0.09,585 1.468,586 1.204,587 1.043,588 0.666,589 1.122,590 1.074,591 0.485,592 0.888,593 1.07,594 1,595 1.099,596 0.826,597 1.069,598 1.141,599 1.012,600 1.049,601 1.166,602 1.014,603 1.028,604 0.816,605 0.814,606 1.146,607 0.835,608 1.095,609 1.026,610 1.012,611 1.342,612 1.07,613 1.214,614 1.083,615 1.614,616 1.126,617 1.281,618 0.873,619 1.064,620 0.85,621 0.908,622 7,623 0.231,624 4,625 3.063,626 2.822,627 1.667,628 0.851,629 0.668,630 0.525,631 0.267,632 31800,633 80654,634 2.092,635 3,636 24,639 3,640 4,642 1.794,643 1.967,644 4.101,648 118.009,649 1.553,650 3.519,651 4.671,652 5.238,653 5.432,654 5.432,655 3.615,656 4.384,657 5.288,658 4.317,659 3366.9,660 9.3,661 63119.9,665 474.842,666 1.376,667 5.257,668 0.159,669 0.006,670 0.068,671 0.05,672 0.05,673 0.028,674 0.015,675 0.013,676 0.012,677 0.007,678 0.408,679 0.33,680 0.63,681 0.641,682 232.153,683 -0.045,684 -0.204,685 0.049,686 -0.055,687 -0.016,688 0.002,689 0.058,690 -0.037,691 -0.032,692 0.091,693 -0.022,694 -0.025,695 -0.044,696 -0.09,697 -0.038,698 -0.047,699 -0.006,700 -0.075,701 -0.019,702 -0.038,703 0.167,704 0.139,705 0.122,706 0.136,707 0.168,708 0.121,709 -0.192,710 -0.05,711 -0.098,712 -0.038,713 -0.174,714 -0.045,715 -0.024,716 -0.078,717 -0.189,718 -0.121,719 -0.181,720 0.059,721 -0.023,722 0.075,723 -0.149,724 0.04,725 2.808,726 6.129,727 63.62,728 1.007,729 1.13,730 3.807,731 4.127,732 4.86,733 4.86,734 4.99,735 10.354,736 548.7,737 3.807,738 5.352,739 6.205,740 7.083,741 5.3,743 1,747 3,751 9,756 3,757 12,764 1,765 76,766 1,767 16,768 2,769 44,771 80,772 30,773 12,774 9,777 5,778 5,780 1,783 2,785 16,786 14,787 2,788 4,792 4,795 4,800 36,801 10,802 10,805 4,807 1,809 1,810 6,817 1,819 4,825 1,826 1,832 1,835 1,837 5,844 40,847 1,848 11,849 1,850 1,852 3,853 3,858 7.9,859 1,860 4,862 1,863 20.333,864 13.133,865 8.806,866 4.744,868 9.277,869 4.007,870 4.477,871 1,872 61,873 15.091,874 6.72,875 7.904,876 28.574,877 24.254,878 2.404,879 96.167,881 400.217,882 138.861,884 154.263,887 138.861,888 554.48,889 27.384,891 103.297,892 153.582,893 22.614,894 6.42} {0 CHEMBL70155,1 0.344,2 188.657,3 47.622,4 122.29,5 0.966,6 78.705,7 -0.149,8 3.007,10 3.007,11 122.29,14 0.751,17 0.888,18 0.062,19 0.683,20 0.884,21 1.042,23 0.329,25 2.096,27 -0.09,28 2.102,29 1,30 3,33 4.796,34 4.963,35 4.99,36 5.176,37 188.657,38 188.657,39 0.23,40 -2.4,41 -2.43,42 -2.39,43 1.171,44 1.37,45 7.546,46 3,47 3,51 0.998,54 9.653,55 2,56 4.053,59 5.545,60 296.287,61 0.177,62 1.659,63 3.86,64 0.028,65 1.942,66 45.394,67 52.4,68 0.572,69 1.549,76 0.586,77 31.7,78 0.211,79 1.029,80 0.603,81 10.516,82 10.216,83 3.281,84 3.281,85 92.108,86 6.567,87 12.246,88 12.758,89 5.387,90 3.748,91 2.799,92 2.649,93 5.914,94 1.39,95 2.799,96 0.568,97 4.009,98 0.114,100 4.605,101 4.812,102 5.118,104 43.694,105 20.44,106 16.1,107 8.752,108 9.805,109 11.11,110 11.324,111 12.447,112 4,113 12.292,114 13.565,115 6.163,116 8.893,117 4.094,118 4.344,119 7.7,120 8.615,121 8.893,122 5.475,123 9.505,124 10.424,125 1.268,126 4.29,127 0.858,128 4.905,129 -0.1,130 3,131 5.402,132 1.196,133 1.368,134 2,135 5.18,136 1.527,137 1.107,138 1.479,139 0.21,140 0.332,141 3.785,142 3.842,143 1.94,144 5.161,145 4.779,146 4.86,147 41.973,148 5.324,149 2.389,150 1.191,151 1.495,152 1.417,154 4,155 2,156 2,159 3.719,160 0.533,162 3.719,163 3.948,164 3.719,167 7.314,169 19.194,170 17.056,171 14.026,172 0.883,173 0.2,174 -0.107,175 4.839,176 5.417,177 4.277,178 1.744,179 12.165,180 1.47,181 -1.417,182 1.004,183 0.335,184 6.527,185 50.155,186 238.157,187 43.402,188 9.293,189 1,190 233.803,191 38.006,192 1.11,193 1.376,194 1.4,196 3.901,197 1.594,198 12.3,199 -0.07,200 0.005,201 108.697,202 6.723,203 4.225,204 4.365,205 3.68,206 3.623,207 5.253,208 3.609,209 5.053,210 4.067,211 4.058,212 5.89,213 4.004,214 4.128,215 6.145,216 4.183,217 5.598,218 4.163,219 4.234,220 6.418,221 4.148,222 4.146,223 4.132,224 4.088,225 5.078,226 5.285,227 4.047,228 4.168,229 6.163,230 4.091,231 5.224,232 5.48,233 3.961,234 4.076,235 6.404,236 3.974,237 5.026,238 5.317,239 3.709,240 3.812,241 6.097,242 3.723,243 0.088,244 0.912,245 15.111,246 5.31,247 14.243,248 8.02,249 0.649,250 1.43,251 29.548,252 8.954,253 65.142,254 0.669,255 78.325,256 0.988,257 1.662,258 154.207,259 1.546,260 1.491,261 10.362,262 0.567,263 1.519,264 11.249,265 98.073,266 1.233,267 1.414,268 46.201,269 10.99,270 181.375,271 17.683,272 1.111,273 1.104,274 38.542,275 7.89,276 136.331,277 13.536,278 71,279 47,280 0.261,281 0.495,282 0.698,283 0.752,284 0.762,285 0.783,286 3.44,288 3,289 2,292 6,293 1,311 2,312 2,316 1,317 1,319 5,320 2,321 1,323 3,324 5,325 7,326 1,329 3,332 2,333 2,334 1,336 2,337 11,338 3,341 2,343 1,344 6,345 7,347 4,350 2,352 4,361 3,362 8,363 1,365 4,368 1,373 1,374 1,377 1,384 1,385 8,386 1,388 3,390 1,391 1,395 1556,396 19.206,397 19.206,398 19.206,399 19.206,400 19.206,401 18.683,402 30.488,403 11.04,404 19.612,405 15.758,406 15.758,407 15.758,408 15.758,409 15.758,410 14.754,411 5.221,412 16.349,413 4.383,414 2.956,415 1.711,416 1.385,417 1.322,418 1.195,419 4.11,423 1,424 1,425 768,426 4.528,427 84.306,432 2.073,433 52.941,436 1,437 0.83,438 1,439 1,440 1,441 1,442 1,443 0.98,444 67.5,445 369,446 4.545,447 4.175,448 7.235,449 4.401,450 3.432,451 2.379,452 12.764,453 3.322,454 4.198,455 3.731,456 6.484,457 4.119,458 3.153,459 1.982,460 10.252,461 3.042,462 3.635,463 1.701,464 3.733,465 3.485,466 3.544,467 2.574,468 2.833,469 1.659,470 8.218,471 2.496,472 3.533,473 3.116,474 3.438,475 2.459,476 2.64,477 0.605,478 7.117,479 3.42,480 2.568,481 5.349,482 3.098,483 2.087,484 2.467,485 0.563,486 6.071,487 2.084,488 2.886,489 2.502,490 5.009,491 2.681,492 1.712,493 1.869,494 0.4,495 5.197,496 1.649,497 2.57,498 2.207,499 4.192,500 2.416,501 1.454,502 1.539,503 0.273,504 3.539,505 1.389,506 2.383,507 1.983,508 3.978,509 2.165,510 1.207,511 1.295,512 0.075,513 3.059,514 1.145,515 2.303,516 1.794,517 3.664,518 1.984,519 1,520 1.168,522 2.454,523 0.983,524 2,525 1.435,526 3.562,527 1.976,528 1,529 1,531 2.275,532 0.965,533 2,534 1.146,535 3.414,536 1.967,537 0.941,538 1,540 2.136,541 0.955,542 1.932,543 1.077,544 3.247,545 1.617,546 0.609,547 0.719,548 1.643,549 0.601,550 1,551 0.772,552 2.931,553 0.82,554 -0.171,555 -0.177,556 -0.463,557 -0.168,558 0.883,559 0.499,560 2.799,561 0.608,562 -0.372,563 -0.402,564 -1.009,565 -0.361,566 13.667,567 0.456,568 1.091,569 0.036,570 26.5,571 6,572 20.5,573 35.675,574 1.189,575 36.733,576 0.583,577 22.968,578 0.766,579 4.788,580 0.16,581 0.31,582 0.232,583 0.037,585 1.852,586 1.456,587 1.222,588 0.5,589 1.19,590 1.09,591 0.407,592 0.844,593 1.202,594 1.066,595 1.234,596 0.773,597 1.188,598 1.01,599 0.827,600 0.929,601 1.047,602 0.847,603 1.36,604 0.703,605 0.742,606 1.457,607 0.854,608 1.161,609 1.377,610 1.282,611 1.269,612 1,613 1.087,614 1.024,615 1.391,616 1.034,617 1.38,618 0.632,619 0.967,620 0.567,621 0.665,622 7.5,623 0.194,624 3.556,625 3.375,626 2.449,627 1.535,628 0.834,629 0.561,630 0.435,631 0.237,632 11372,633 28896,634 1.948,635 3,636 13,639 1,640 13,642 1.728,643 1.756,644 3.551,646 1,648 100.446,649 1.594,650 3.021,651 4.266,652 4.592,653 4.655,654 4.782,655 3.07,656 4.282,657 4.874,658 3.767,659 1638.58,660 8.503,661 23068.3,663 1,665 376.569,666 1.731,667 4.788,668 0.234,669 0.008,670 0.079,671 0.075,672 0.053,673 0.034,674 0.02,675 0.016,676 0.016,677 0.008,678 0.545,679 0.33,680 0.88,681 1.26,682 155.247,683 -0.067,684 -0.365,685 0.039,686 -0.117,687 -0.029,688 -0.031,689 0.079,690 0.089,691 0.034,692 0.151,693 -0.043,694 -0.063,695 -0.115,696 -0.162,697 -0.056,698 0.005,699 0.164,700 0.016,701 0.02,702 0.117,703 0.051,704 0.292,705 -0.04,706 0.191,707 0.073,708 0.074,709 -0.164,710 -0.254,711 -0.181,712 -0.26,713 -0.147,714 -0.228,715 -0.018,716 -0.11,717 -0.057,718 -0.076,719 -0.098,720 0.176,721 0.082,722 0.242,723 -0.132,724 0.207,725 2.801,726 5.887,727 33.849,728 1.008,729 1.148,730 3.497,731 3.871,732 4.533,733 4.554,734 4.673,735 7.262,736 423.58,737 3.497,738 5.069,739 5.916,740 6.825,741 7.9,743 1,747 4,765 63,766 1,767 4,769 32,771 65,772 20,777 3,778 3,780 2,781 3,783 2,785 4,786 16,787 3,788 4,792 4,795 4,798 1,800 33,801 10,802 10,805 5,807 1,809 1,810 5,817 1,819 2,826 1,832 1,835 1,837 3,841 3,844 30,847 1,848 9,849 2,852 3,853 3,854 1,858 7.9,859 1,860 4,863 17.083,864 11.717,865 6.431,866 3.953,868 7.179,869 3.611,870 4.025,871 1,872 45,873 11.377,874 5.089,875 8.047,876 21.367,877 18.172,878 2.547,879 76.417,881 353.133,882 60.88,884 143.263,887 60.88,888 496.396,889 45.394,890 26.476,891 18.011,892 148.878,894 6.602} {0 CHEMBL70350,1 0.31,2 170.647,3 42.283,4 110.26,5 0.176,6 60.694,7 -0.023,8 3.127,10 3.127,11 110.26,14 0.702,17 0.928,18 0.117,19 0.653,20 0.876,21 1.142,23 0.337,25 2.096,27 -0.081,28 2.102,29 1,30 8,32 1,33 5.091,34 5.223,35 5.25,36 5.396,37 170.647,38 170.647,39 0.18,40 -3.96,41 -3.91,42 -3.71,43 2.728,44 7.443,45 8.783,46 2,47 2,51 1.05,54 9.739,55 2,56 4.059,59 5.545,60 190.347,61 0.18,62 1.694,63 3.883,64 -0.093,65 2.005,66 27.384,67 51.4,68 0.589,69 1.498,76 0.552,77 36.5,78 0.893,79 1.113,80 0.625,81 13.151,82 12.962,83 3.444,84 3.444,85 60.294,86 6.808,87 12.277,88 12.798,89 5.592,90 3.597,91 2.624,92 2.549,93 5.475,94 1.512,95 2.624,96 0.369,97 4.016,98 0.118,100 4.953,101 5.268,102 5.453,104 50.931,105 23.799,106 22.454,107 8.995,108 9.845,109 11.35,110 11.373,111 15.972,112 9,113 12.374,114 13.794,115 5.996,116 8.422,117 4.263,118 4.477,119 7.809,120 8.694,121 8.422,122 5.35,123 9.58,124 10.476,125 1.313,126 4.623,127 0.985,128 4.977,129 -0.042,130 3,131 6.743,132 1.274,133 1.096,134 2,135 5.328,136 1.48,137 0.956,138 1.449,139 0.144,140 0.237,141 3.848,142 3.909,143 2.01,144 5.344,145 4.86,146 5.004,147 48.257,148 5.387,149 2.423,150 1.659,151 1.834,152 1.513,154 15,155 2,156 2,158 1,159 3.719,160 0.611,162 3.719,163 3.952,164 3.719,167 7.295,168 0.154,169 23.787,170 20.896,171 17.256,172 0.986,173 0.333,174 -0.094,175 4.983,176 5.577,177 4.455,178 2.14,179 15.903,180 1.86,181 -1.401,182 1.025,183 0.342,184 6.562,185 52.332,186 213.383,187 29.528,188 10.967,190 448.443,191 47.008,192 1.153,193 1.391,194 1.429,196 3.896,197 1.515,198 16.806,199 2.527,200 6.384,201 134.446,202 6.739,203 4.378,204 4.508,205 3.844,206 3.856,207 5.382,208 3.824,209 5.182,210 4.175,211 4.277,212 5.981,213 4.199,214 4.25,215 6.23,216 4.343,217 5.635,218 4.235,219 4.419,220 6.444,221 4.312,222 4.242,223 4.364,224 4.262,225 5.281,226 5.523,227 4.164,228 4.32,229 6.299,230 4.228,231 5.27,232 5.501,233 4.127,234 4.23,235 6.462,236 4.151,237 5.172,238 5.425,239 3.981,240 4.129,241 6.266,242 4.034,243 0.034,244 1.075,245 17.238,246 6.896,247 10.363,248 9.811,249 0.516,250 1.744,251 33.285,252 11.577,253 57.019,254 0.566,255 74.915,256 0.776,257 2.095,258 136.362,259 1.268,260 1.979,261 15.086,262 0.592,263 1.907,264 13.981,265 103.738,266 1.059,267 1.78,268 47.833,269 12.791,270 166.713,271 18.974,272 0.916,273 1.61,274 43.305,275 11.658,276 126.956,277 17.664,278 27,279 53,280 0.237,281 0.502,282 0.7,283 0.813,284 0.845,285 0.845,286 3.615,289 2,292 6,293 1,301 5,302 1,311 3,312 1,316 1,317 1,319 5,320 4,321 1,323 1,324 2,325 16,326 1,329 5,332 2,333 12,334 1,336 2,337 7,338 3,341 2,342 7,343 1,344 6,345 10,347 3,349 6,350 2,352 7,358 5,361 3,362 10,363 1,365 2,368 1,370 3,373 1,374 8,377 1,380 1,384 1,385 10,386 1,388 2,393 1,395 2782,396 24.363,397 24.363,398 24.363,399 24.363,400 24.363,401 23.088,402 28.877,403 14.69,404 24.698,405 19.236,406 19.236,407 19.236,408 19.236,409 19.236,410 17.173,411 6.983,412 19.707,413 4.695,414 2.998,415 1.735,416 1.01,417 0.811,418 0.811,419 4.307,424 1,425 1299,426 4.359,427 104.485,432 2.772,433 54.397,436 1,437 0.67,438 0.83,439 1,440 1,441 1,442 1,443 0.93,444 79,445 605,446 4.545,447 4.175,448 7.235,449 4.401,450 3.432,451 2.379,452 12.764,453 3.322,454 3.983,455 3.722,456 6.171,457 3.805,458 2.851,459 1.982,460 8.933,461 2.714,462 3.634,463 1.94,464 3.808,465 3.484,466 3.521,467 2.521,468 2.959,469 1.659,470 7.119,471 2.521,472 3.533,473 2.718,474 3.455,475 2.469,476 2.641,477 0.605,478 6.965,479 3.422,480 2.568,481 5.34,482 3.101,483 2.09,484 2.468,485 0.555,486 6.073,487 2.087,488 2.974,489 2.52,490 5.011,491 2.814,492 1.824,493 2.119,494 0.4,495 5.22,496 1.798,497 2.928,498 2.208,499 4.28,500 2.651,501 1.669,502 1.938,503 0.273,504 4.013,505 1.636,506 2.64,507 1.993,508 4.004,509 2.486,510 1.513,511 1.641,513 3.334,514 1.467,515 2.559,516 1.794,517 3.747,518 2.38,519 1.403,520 1.524,522 3.1,523 1.364,524 2.5,525 1.748,526 3.665,527 2.194,528 1.221,529 1.5,531 2.82,532 1.18,533 2.384,534 1.525,535 3.569,536 2,537 1,538 1.313,540 2.457,541 1,542 2.304,543 1.435,544 3.475,545 1.984,546 1,547 1.169,548 2.275,549 0.983,550 2,551 1.146,552 3.414,553 1.983,554 1,555 1,556 2.136,557 0.965,558 2,559 1.077,560 3.247,561 1.967,562 0.948,563 1,564 2.136,565 0.963,566 16.767,567 0.466,568 0.806,569 0.022,570 35.5,571 12,572 23.5,573 40.465,574 1.124,575 42.033,576 0.568,577 29.177,578 0.81,579 6.485,580 0.18,581 0.305,582 0.099,585 1.571,586 1.291,587 1.135,588 0.536,589 1.204,590 1.162,591 0.442,592 0.788,593 1.044,594 0.951,595 1.066,596 0.77,597 1.035,598 1.113,599 1.011,600 1.043,601 1.176,602 1.015,603 0.98,604 0.884,605 0.907,606 1.087,607 0.928,608 1.049,609 1.053,610 1.015,611 1.62,612 0.985,613 1.192,614 0.964,615 1.704,616 1.003,617 1.461,618 0.89,619 1.088,620 0.848,621 0.9,622 5.5,623 0.148,624 3.556,625 3.063,626 2.28,627 1.403,628 0.811,629 0.533,630 0.476,631 0.287,632 22993,633 54136,634 2.056,635 11,636 18,639 3,640 4,642 1.769,643 1.929,644 3.972,648 112.087,649 1.515,650 3.212,651 4.474,652 5.199,653 5.399,654 5.399,655 3.53,656 4.44,657 5.134,658 4.197,659 2644.08,660 8.998,661 45718.3,665 459.5,666 1.389,667 5.102,668 0.141,669 0.004,670 0.07,671 0.058,672 0.046,673 0.028,674 0.017,675 0.012,676 0.013,677 0.008,678 0.396,679 0.33,680 0.88,681 0.683,682 202.255,683 -0.037,684 -0.219,685 0.045,686 -0.052,687 -0.003,688 -0.002,689 0.015,690 -0.041,691 -0.07,692 0.107,693 0.02,694 -0.002,695 0.008,696 -0.048,697 -0.019,698 -0.026,699 -0.01,700 -0.063,701 -0.022,702 -0.037,703 0.215,704 0.075,705 0.064,706 0.051,707 0.171,708 0.032,709 -0.132,710 -0.108,711 -0.039,712 -0.077,713 -0.123,714 -0.044,715 -0.103,716 -0.028,717 -0.122,718 -0.121,719 -0.084,720 0.045,721 -0.037,722 0.065,723 -0.126,724 0.024,725 2.789,726 6.035,727 54.531,728 1.001,729 1.136,730 3.689,731 3.989,732 4.673,733 4.663,734 4.779,735 9.573,736 498.69,737 3.689,738 5.22,739 6.066,740 6.938,741 5.4,743 1,747 3,751 5,756 1,757 6,765 74,766 1,767 10,768 1,769 39,771 77,772 27,773 6,774 5,777 4,778 4,780 1,783 2,785 10,786 17,787 2,788 4,792 4,795 4,800 38,801 9,802 9,805 4,807 1,809 1,810 5,817 1,819 3,825 1,826 1,832 1,835 1,837 4,844 36,847 1,848 14,849 1,852 3,853 3,858 6.8,859 1,860 4,863 18.667,864 12.633,865 8.056,866 4.939,868 9.524,869 3.85,870 4.256,871 1,872 53,873 13.635,874 6.028,875 7.884,876 26.111,877 22.247,878 2.384,879 85.833,881 423.76,882 98.072,884 143.263,887 98.072,888 567.023,889 27.384,891 65.392,892 153.582,893 3.186,894 6.77} {0 CHEMBL71037,1 0.349,2 253.227,3 108.776,4 174.66,5 3.389,6 126.488,7 -0.158,8 3.003,10 3.003,11 174.66,12 1,13 2,14 0.836,17 0.879,18 0.097,19 0.683,20 0.886,21 1.012,23 0.315,25 2.027,27 -0.116,28 2.087,29 1,30 2,33 4.691,34 4.86,35 4.92,36 5.136,37 253.227,38 253.227,39 0.287,40 -1.63,41 -1.7,42 -1.73,43 0.402,44 0.162,45 7.454,46 6,47 6,51 1.034,54 9.514,55 5,56 4.034,59 5.542,60 272.745,61 0.165,62 1.694,63 3.831,64 0.056,65 1.896,66 109.964,67 50.8,68 0.575,69 1.54,70 2,71 2,72 2,73 2,74 2,75 10.483,76 0.7,77 29.5,78 0.391,79 1.055,80 0.598,81 9.688,82 9.397,83 3.281,84 3.281,85 152.037,86 6.624,87 12.154,88 12.668,89 5.313,90 3.74,91 2.793,92 2.636,93 5.913,94 0.881,95 2.793,96 0.677,97 3.992,98 0.116,100 4.554,101 4.718,102 5.094,104 41.059,105 17.335,106 14.091,107 8.817,108 9.852,109 11.166,110 11.235,111 10.099,112 3,113 12.33,114 13.605,115 6.156,116 8.859,117 4.007,118 4.234,119 7.629,120 8.54,121 8.859,122 5.413,123 9.423,124 10.339,125 1.152,126 4.263,127 0.781,128 4.71,129 -0.08,130 1,131 6.301,132 1.087,133 1.268,134 2,135 5.061,136 1.515,137 1.199,138 1.456,139 0.253,140 0.403,141 3.713,142 3.786,143 1.914,144 5.096,145 4.575,146 4.635,147 37.131,148 5.222,149 2.113,150 1.269,151 1.588,152 1.417,154 2,155 3,156 2,159 3.717,160 0.333,162 3.717,163 3.937,164 3.717,165 2,166 1,167 7.366,169 15.731,170 15.781,171 12.249,172 0.933,173 0.25,174 0.091,175 4.758,176 5.289,177 4.139,178 1.486,179 9.596,180 1.579,181 -1.981,182 0.957,183 0.319,184 6.533,185 45.87,186 258.531,187 40.901,188 8.365,189 1,190 118.104,191 35.778,192 0.955,193 1.348,194 1.308,196 3.896,197 1.67,198 12.967,199 -0.995,200 0.99,201 106.927,202 6.976,203 4.194,204 4.342,205 3.66,206 3.542,207 5.331,208 3.547,209 4.974,210 4.034,211 3.937,212 5.934,213 3.903,214 4.085,215 6.133,216 4.079,217 5.484,218 4.143,219 4.122,220 6.411,221 4.071,222 4.098,223 4.041,224 4.015,225 5.02,226 5.237,227 3.956,228 4.088,229 6.14,230 4.005,231 5.154,232 5.424,233 3.907,234 4.022,235 6.32,236 3.909,237 4.982,238 5.283,239 3.769,240 3.795,241 6.111,242 3.706,243 0.166,244 0.863,245 14.222,246 4.478,247 26.183,248 7.099,249 0.728,250 1.265,251 26.979,252 7.72,253 77.148,254 0.789,255 95.987,256 1.138,257 1.412,258 180.578,259 1.652,260 1.319,261 8.786,262 0.765,263 1.354,264 10.192,265 128.756,266 1.231,267 1.256,268 43.131,269 10.09,270 189.348,271 17.033,272 1.103,273 1.023,274 37.043,275 7.573,276 143.684,277 13.448,278 120,279 45,280 0.275,281 0.555,282 0.736,283 0.758,284 0.769,285 0.79,286 3.44,288 3,289 1,292 5,293 1,311 2,312 3,316 1,317 1,319 5,320 3,321 1,322 2,323 5,324 3,325 4,326 1,328 1,329 4,332 1,334 1,336 2,337 12,338 3,341 3,343 1,344 6,345 3,347 4,351 2,352 2,353 1,360 2,361 4,362 4,363 1,365 3,373 3,374 1,376 4,378 2,383 2,384 1,385 8,386 1,387 2,388 3,389 2,390 1,391 1,392 2,395 1656,396 18.759,397 18.759,398 18.759,399 18.759,400 18.759,401 17.846,402 29.466,403 10.817,404 19.236,405 15.241,406 15.241,407 15.241,408 15.241,409 15.241,410 13.754,411 5.09,412 15.951,413 4.261,414 2.565,415 1.464,416 1.333,417 1.267,418 1.136,419 4.092,425 778,426 5.099,427 89.555,432 2.298,433 56.608,436 0.5,437 0.67,438 0.67,439 0.8,440 1,441 0.5,442 0.5,443 0.66,444 68.5,445 389,446 4.542,447 4.174,448 7.232,449 4.396,450 3.427,451 2.379,452 12.747,453 3.315,454 4.198,455 3.731,456 6.484,457 4.119,458 3.153,459 1.982,460 10.252,461 3.042,462 3.635,463 1.701,464 3.728,465 3.484,466 3.502,467 2.542,468 2.902,469 1.659,470 8.204,471 2.425,472 3.658,473 3.116,474 3.152,475 2.235,476 2.832,477 1.2,478 6.124,479 3.47,480 2.815,481 5.121,482 3.107,483 2.105,484 2.618,485 0.605,486 5.485,487 2.02,488 2.916,489 2.502,490 4.658,491 2.757,492 1.79,493 1.907,494 0.563,495 5.168,496 1.721,497 2.67,498 2.252,499 4.207,500 2.454,501 1.454,502 1.625,503 0.273,504 3.599,505 1.442,506 2.383,507 1.989,508 4,509 2.145,510 1.187,511 1.282,512 0.129,513 2.976,514 1.127,515 2.261,516 1.779,517 3.669,518 1.972,519 1,520 1.141,521 0.075,522 2.346,523 0.965,524 2,525 1.38,526 3.453,527 1.967,528 0.946,529 1,531 2.275,532 0.953,533 1.942,534 1.146,535 3.414,536 1.644,537 0.645,538 0.753,540 1.66,541 0.631,542 1.306,543 0.801,544 2.921,545 1.155,546 0.192,547 0.203,548 0.45,549 0.184,550 0.884,551 0.503,552 2.717,553 0.613,554 -0.36,555 -0.382,556 -0.979,557 -0.345,558 0.846,559 0.495,560 2.297,561 0.485,562 -0.537,563 -0.63,564 -1.344,565 -0.536,566 13.467,567 0.449,568 1.167,569 0.039,570 28,571 7.5,572 20.5,573 33.402,574 1.113,575 36.933,576 0.605,577 25.905,578 0.863,579 5.554,580 0.185,581 0.279,582 0.295,583 0.037,585 1.9,586 1.457,587 1.195,588 0.461,589 1.13,590 1.089,591 0.41,592 0.971,593 1.213,594 1.11,595 1.243,596 0.889,597 1.193,598 1.108,599 0.867,600 0.958,601 1.133,602 0.863,603 1.436,604 0.736,605 0.777,606 1.513,607 0.919,608 1.152,609 1.369,610 1.299,611 0.927,612 1.043,613 0.936,614 1.056,615 1.018,616 1.026,617 0.899,618 0.663,619 0.784,620 0.667,621 0.694,622 8,623 0.231,624 3.778,625 3.563,626 2.418,627 1.382,628 0.772,629 0.573,630 0.505,631 0.287,632 10917,633 33384,634 1.86,635 2,636 11,639 1,640 11,642 1.728,643 1.659,644 3.615,648 101.875,649 1.67,650 3.366,651 4.467,652 4.598,653 4.664,654 4.795,655 3.054,656 4.215,657 4.869,658 3.844,659 1672.33,660 8.496,661 24110.3,665 361.775,666 1.741,667 4.768,668 0.258,669 0.009,670 0.088,671 0.083,672 0.054,673 0.033,674 0.021,675 0.017,676 0.017,677 0.01,678 0.589,679 0.17,680 0.88,681 1.872,682 156.503,683 -0.126,684 -0.376,685 0.01,686 -0.114,687 -0.084,688 -0.026,689 0.139,690 0.149,691 0.049,692 0.189,693 -0.113,694 -0.038,695 -0.161,696 -0.157,697 -0.114,698 -0.052,699 0.132,700 0.005,701 -0.028,702 0.111,703 -0.036,704 0.258,705 -0.141,706 0.166,707 -0.003,708 0.009,709 -0.135,710 -0.15,711 -0.201,712 -0.222,713 -0.14,714 -0.231,715 0.082,716 -0.162,717 0.05,718 0.01,719 -0.04,720 0.153,721 0.222,722 0.186,723 0.052,724 0.229,725 2.891,726 5.77,727 37.627,728 1.016,729 1.156,730 3.466,731 3.829,732 4.382,733 4.394,734 4.489,735 7.629,736 425.56,737 3.466,738 5.03,739 5.861,740 6.765,741 11.5,742 2,747 4,748 1,765 61,766 1,767 5,769 31,771 62,772 18,777 2,778 2,780 2,781 3,783 1,785 5,786 13,787 2,788 5,792 4,794 1,795 5,798 1,800 31,801 12,802 12,805 7,807 1,809 1,810 5,817 1,819 1,826 1,831 2,835 1,837 2,841 3,844 30,847 1,848 7,849 1,852 2,853 3,854 1,858 8.2,859 1,860 4,863 18.083,864 11.25,865 6.514,866 3.519,868 8.076,869 3.611,870 4.043,871 0.889,872 43,873 11.292,874 4.945,875 8.242,876 20.587,877 16.712,878 2.742,879 82.25,881 294.278,882 58.138,884 143.263,887 58.138,888 437.541,889 109.964,890 26.476,892 148.878,893 16.786,894 6.367} {0 CHEMBL72279,1 0.411,2 181.647,3 29.611,4 119.49,5 0.252,6 60.694,7 -0.069,8 2.981,10 2.981,11 119.49,14 0.742,17 0.883,18 0.096,19 0.667,20 0.901,21 1.069,23 0.349,25 2.096,27 -0.002,28 2.102,29 1,30 3,33 4.844,34 5.004,35 5.017,36 5.22,37 181.647,38 181.647,39 0.248,40 -3.06,41 -3.06,42 -2.94,43 1.827,44 3.339,45 7.711,46 2,47 2,51 0.941,54 9.71,55 2,56 4.053,59 5.545,60 224.89,61 0.183,62 1.64,63 3.861,64 0.009,65 1.961,66 27.384,67 53.5,68 0.568,69 1.539,76 0.59,77 32.4,78 0.194,79 1.026,80 0.601,81 11.919,82 11.572,83 3.175,84 3.175,85 82.922,86 6.564,87 12.297,88 12.813,89 5.561,90 3.735,91 2.78,92 2.643,93 5.95,94 1.084,95 2.78,96 0.535,97 4.011,98 0.115,100 4.654,101 4.89,102 5.273,104 51.03,105 22.721,106 21.053,107 8.709,108 9.737,109 11.048,110 11.385,111 14.617,112 5,113 12.22,114 13.496,115 6.163,116 8.876,117 4.205,118 4.419,119 7.776,120 8.677,121 8.876,122 5.475,123 9.573,124 10.48,125 1.528,126 4.382,127 0.895,128 4.977,129 -0.215,130 3,131 5.941,132 1.367,133 0.918,134 2,135 5.291,136 1.52,137 1.043,138 1.467,139 0.2,140 0.32,141 3.804,142 3.861,143 1.976,144 5.336,145 4.812,146 5.004,147 46.963,148 5.443,149 2.385,150 1.492,151 1.694,152 1.442,154 8,155 2,156 2,159 3.719,160 0.485,162 3.719,163 3.948,164 3.719,167 7.252,169 22.087,170 20.612,171 16.214,172 0.848,173 0.182,174 0.001,175 4.958,176 5.527,177 4.383,178 1.914,179 14.51,180 1.742,181 -1.256,182 1.039,183 0.346,184 6.64,185 56.743,186 222.49,187 31.16,188 10.798,190 264.321,191 51.453,192 1.153,193 1.376,194 1.429,196 3.866,197 1.544,198 13.273,199 2.058,200 4.237,201 120.102,202 6.573,203 4.335,204 4.468,205 3.77,206 3.742,207 5.34,208 3.719,209 5.168,210 4.141,211 4.17,212 5.979,213 4.105,214 4.259,215 6.221,216 4.292,217 5.692,218 4.281,219 4.379,220 6.515,221 4.302,222 4.291,223 4.334,224 4.259,225 5.349,226 5.603,227 4.17,228 4.307,229 6.4,230 4.227,231 5.261,232 5.474,233 4.118,234 4.26,235 6.463,236 4.166,237 5.312,238 5.607,239 3.861,240 4.141,241 6.264,242 3.984,243 0.065,244 0.995,245 17.256,246 6.42,247 13.306,248 9.359,249 0.749,250 1.563,251 33.73,252 10.681,253 74.12,254 0.616,255 76.746,256 1.223,257 1.912,258 165.179,259 1.423,260 1.838,261 13.71,262 1.014,263 1.805,264 13.028,265 150.182,266 1.181,267 1.702,268 47.136,269 12.917,270 170.091,271 19.618,272 1.066,273 1.559,274 49.437,275 12.344,276 138.412,277 20.324,278 94,279 50,280 0.246,281 0.466,282 0.693,283 0.745,284 0.763,285 0.763,286 3.531,288 4,289 4,292 6,293 2,311 2,312 2,316 1,317 1,319 7,320 4,321 1,323 1,324 2,325 7,326 1,329 7,332 2,333 6,334 1,336 2,337 9,338 3,341 2,342 4,343 1,344 7,345 15,347 3,350 2,352 4,361 5,362 7,363 1,365 2,368 1,373 1,374 5,377 1,384 2,385 7,386 2,388 2,395 1995,396 21.38,397 21.38,398 21.38,399 21.38,400 21.38,401 20.856,402 27.104,403 12.358,404 21.834,405 17.178,406 17.178,407 17.178,408 17.178,409 17.178,410 16.168,411 5.766,412 17.861,413 4.605,414 3.227,415 1.807,416 1.479,417 1.366,418 1.366,419 4.202,424 1,425 906,426 4.848,427 95.409,432 2.237,433 57.836,436 1,437 0.67,438 1,439 1,440 1,441 1,442 1,443 0.95,444 74,445 438,446 4.545,447 4.175,448 7.235,449 4.401,450 3.432,451 2.379,452 12.764,453 3.322,454 4.05,455 3.797,456 6.328,457 3.906,458 2.961,459 2.208,460 9.397,461 2.802,462 3.637,463 1.982,464 3.714,465 3.485,466 3.546,467 2.58,468 2.766,469 1.659,470 8.223,471 2.492,472 3.533,473 2.991,474 3.441,475 2.462,476 2.64,477 0.655,478 7.117,479 3.42,480 2.568,481 5.349,482 3.099,483 2.088,484 2.467,485 0.605,486 6.072,487 2.084,488 2.902,489 2.512,490 5.01,491 2.732,492 1.732,493 1.889,494 0.4,495 5.206,496 1.732,497 2.732,498 2.208,499 4.414,500 2.692,501 1.728,502 1.732,503 0.273,504 4,505 1.65,506 2.573,507 1.989,508 4.247,509 2.426,510 1.474,511 1.546,512 0.13,513 3.734,514 1.393,515 2.402,516 1.794,517 3.995,518 2.199,519 1.269,520 1.331,522 3.083,523 1.169,524 2.305,525 1.732,526 3.673,527 1.984,528 1,529 1.169,531 2.469,532 0.983,533 2,534 1.435,535 3.566,536 1.98,537 1,538 1,540 2.275,541 0.965,542 2,543 1.296,544 3.414,545 1.967,546 0.947,547 1,548 2.136,549 0.96,550 1.935,551 1.146,552 3.247,553 1.638,554 0.648,555 0.742,556 1.716,557 0.628,558 1.674,559 1.077,560 3.086,561 1.463,562 0.487,563 0.543,564 1.18,565 0.467,566 15.1,567 0.458,568 1.06,569 0.032,570 28,571 6,572 22,573 42.447,574 1.286,575 40.7,576 0.573,577 24.455,578 0.741,579 4.814,580 0.146,581 0.327,582 0.243,585 1.805,586 1.489,587 1.256,588 0.534,589 1.158,590 1.108,591 0.417,592 0.81,593 1.207,594 0.943,595 1.225,596 0.711,597 1.12,598 1.347,599 1.001,600 0.89,601 1.156,602 0.879,603 1.054,604 1.065,605 1.061,606 1.172,607 1.056,608 1.063,609 0.866,610 0.888,611 1.253,612 1.213,613 1.263,614 1.245,615 1.48,616 1.266,617 0.978,618 0.932,619 0.937,620 0.9,621 0.914,622 7,623 0.144,624 4.222,625 3.625,626 2.609,627 1.646,628 0.976,629 0.564,630 0.468,631 0.277,632 14923,633 36051,634 1.942,635 15,636 14,639 1,640 6,642 1.751,643 1.752,644 3.653,648 109.659,649 1.544,650 2.922,651 4.343,652 4.671,653 4.783,654 4.783,655 3.132,656 4.438,657 5.013,658 3.89,659 2054.09,660 8.776,661 31488.6,665 436.632,666 1.569,667 4.932,668 0.2,669 0.005,670 0.088,671 0.07,672 0.05,673 0.032,674 0.021,675 0.014,676 0.015,677 0.009,678 0.504,679 0.33,680 0.75,681 1.437,682 176.896,683 -0.043,684 -0.331,685 0.046,686 -0.128,687 -0.024,688 -0.039,689 0.094,690 0.071,691 0.023,692 0.153,693 0.016,694 -0.099,695 0.015,696 -0.14,697 -0.01,698 -0.119,699 0.028,700 0.064,701 -0.045,702 0.076,703 0.145,704 -0.031,705 -0.014,706 -0.058,707 0.147,708 -0.072,709 -0.207,710 0.061,711 -0.038,712 0.078,713 -0.177,714 0.064,715 -0.022,716 -0.158,717 -0.232,718 -0.085,719 -0.269,720 -0.07,721 0.045,722 -0.009,723 -0.067,724 0.018,725 2.808,726 5.999,727 39.68,728 1.006,729 1.145,730 3.584,731 3.932,732 4.595,733 4.615,734 4.727,735 7.933,736 466.65,737 3.584,738 5.142,739 5.999,740 6.893,741 5.6,743 1,747 3,765 71,766 1,767 4,769 35,771 73,772 23,777 3,778 3,780 1,781 4,783 2,785 4,786 19,787 4,788 4,792 4,795 4,800 38,801 10,802 10,805 4,807 1,809 1,810 6,817 1,819 2,826 1,832 1,834 1,835 1,837 3,841 4,844 33,847 1,848 9,849 1,850 1,852 6,853 3,858 8.5,859 1,860 4,862 1,863 18.833,864 13.383,865 7.278,866 4.731,868 8.9,869 3.689,870 4.078,871 0.889,872 52,873 12.536,874 5.554,875 7.99,876 23.68,877 20.046,878 2.49,879 82.167,881 423.76,882 72.191,884 154.263,887 72.191,888 578.023,889 27.384,890 35.301,891 18.011,892 148.878,893 11,894 5.206} {0 CHEMBL82032,1 0.279,2 242.52,3 73.922,4 168.92,5 3.246,6 141.668,7 -0.029,8 3.279,10 3.279,11 177.3,12 1,13 1,14 0.732,17 0.924,18 0.119,19 0.652,20 0.886,21 1.155,23 0.329,25 2.033,26 2,27 -0.161,28 2.042,29 4,30 5,32 1,33 5.053,34 5.213,35 5.392,36 5.187,37 242.52,38 242.52,39 0.217,40 -1.21,41 -1.3,42 -1.37,43 -0.023,44 0.001,45 8.403,46 6,47 6,48 1,49 2,50 1,51 1.16,52 1,53 42.683,54 10.375,55 5,56 4.062,57 136.021,58 1,59 5.712,60 188.772,61 0.176,62 1.762,63 3.939,64 -0.107,65 1.911,66 105.234,67 49.2,68 0.596,69 1.481,70 1,71 1,72 1,73 1,74 1,75 5.477,76 0.726,77 32.3,78 0.982,79 1.132,80 0.629,81 11.033,82 10.726,83 3.4,84 3.4,85 125.123,86 7.056,87 11.995,88 12.539,89 5.542,90 3.877,91 2.915,92 2.779,93 5.609,94 0.816,95 2.915,96 0.541,97 4.062,98 0.124,100 4.872,101 5.198,102 5.364,104 56.434,105 20.601,106 18.808,107 9.571,108 10.794,109 12.318,110 11.118,111 14.36,112 7,113 13.687,114 15.186,115 6.355,116 9.573,117 4.094,118 4.317,119 7.669,120 8.546,121 9.573,122 5.338,123 9.392,124 10.269,125 1.42,126 4.497,127 1.02,128 4.533,129 -0.02,130 7,131 7.226,132 1.377,133 0.829,134 1,135 5.23,136 1.479,137 1.132,138 1.417,139 0.201,140 0.321,141 3.847,142 3.896,143 1.924,144 5.308,145 4.511,146 4.575,147 46.876,148 5.327,149 2.343,150 1.53,151 1.704,152 1.397,154 9,155 5,156 3,157 2,158 5,159 4.494,160 0.576,162 4.494,163 4.724,164 4.494,165 1,166 1,167 7.942,168 0.171,169 19.419,170 17.179,171 14.157,172 1.061,173 0.409,174 0.177,175 4.853,176 5.457,177 4.363,178 1.948,179 13.603,180 1.736,181 -2.655,182 1.09,183 0.363,184 6.715,185 56.837,186 293.967,187 31.637,188 9.039,190 242.342,191 50.954,192 1.09,193 1.355,194 1.364,195 7.534,196 4.088,197 1.725,198 13.091,199 0.527,200 0.277,201 122.348,202 7.395,203 4.264,204 4.392,205 3.922,206 3.73,207 5.323,208 3.696,209 5.031,210 4.211,211 4.142,212 6.069,213 4.078,214 4.353,215 6.301,216 4.271,217 5.561,218 4.397,219 4.357,220 6.499,221 4.261,222 4.345,223 4.26,224 4.174,225 5.183,226 5.427,227 4.146,228 4.169,229 6.35,230 4.087,231 5.075,232 5.295,233 4.078,234 4.128,235 6.287,236 4.05,237 5.081,238 5.316,239 4.107,240 4.157,241 6.363,242 4.065,243 0.182,244 0.996,245 17.687,246 5.732,247 35.362,248 7.917,249 0.665,250 1.546,251 31.263,252 10.19,253 87.423,254 0.965,255 131.104,256 1.058,257 1.961,258 184.789,259 1.694,260 1.793,261 13.332,262 1.14,263 1.612,264 12.246,265 173.314,266 0.954,267 1.51,268 40.355,269 10.889,270 178.253,271 15.906,272 1.095,273 1.56,274 39.966,275 11.703,276 186.854,277 17.099,278 51,279 49,280 0.277,281 0.609,282 0.785,283 0.866,284 0.893,285 0.893,286 3.532,292 4,293 2,294 1,301 5,302 1,311 2,312 1,319 2,320 2,322 1,323 6,324 2,325 7,329 6,331 1,332 4,333 3,337 9,341 6,344 6,345 9,347 2,349 1,351 1,352 9,355 2,356 1,358 3,362 5,364 1,365 2,370 6,373 3,374 6,376 1,380 8,385 5,388 1,389 1,390 4,395 2022,396 21.482,397 21.482,398 21.482,399 21.482,400 21.482,401 19.95,402 27.393,403 12.698,404 21.934,405 17.262,406 17.262,407 17.262,408 17.262,409 17.262,410 14.821,411 6.026,412 18.013,413 4.298,414 2.232,415 1.132,416 0.627,417 0.462,418 0.462,419 4.208,425 902,426 4.416,432 2.16,433 63.028,436 0.5,437 0.5,438 0.67,439 0.8,440 1,441 0.5,442 0.5,443 0.64,444 74,445 432,446 4.712,447 4.509,448 6.8,449 4.198,450 3.263,451 2.011,452 11.28,453 3.042,454 4.135,455 3.851,456 6.558,457 3.988,458 3.062,459 1.929,460 10.179,461 2.842,462 3.593,463 1.416,464 3.834,465 3.392,466 3.435,467 2.462,468 3.205,469 1.246,470 7.324,471 2.407,472 3.682,473 2.624,474 3.378,475 2.39,476 2.839,477 0.677,478 6.813,479 3.349,480 2.556,481 5.212,482 3.108,483 2.148,484 2.409,485 0.626,486 6.363,487 2.047,488 2.963,489 2.343,490 4.793,491 2.794,492 1.827,493 2.047,494 0.164,495 5.115,496 1.751,497 2.877,498 2.119,499 4.119,500 2.597,501 1.59,502 1.951,503 0.083,504 3.416,505 1.598,506 2.688,507 1.782,508 3.919,509 2.431,510 1.432,511 1.665,512 0.069,513 3.279,514 1.43,515 2.5,516 1.58,517 3.741,518 2.382,519 1.414,520 1.5,522 3.06,523 1.364,524 2.487,525 1.535,526 3.687,527 2.183,528 1.26,529 1.419,531 3.013,532 1.157,533 2.414,534 1.408,535 3.419,536 2,537 1,538 1.414,540 2.136,541 1,542 1.95,543 1,544 3.247,545 1.595,546 0.573,547 0.698,548 1.464,549 0.574,550 1.378,551 0.848,552 3.124,553 1.311,554 0.352,555 0.356,556 0.855,557 0.335,558 1.293,559 0.794,560 2.87,561 1.082,562 0.146,563 0.155,564 0.343,565 0.135,566 15.4,567 0.467,568 1.012,569 0.031,570 35,571 13.5,572 21.5,573 34.951,574 1.059,575 39.2,576 0.603,577 31.914,578 0.967,579 6.621,580 0.201,581 0.274,582 0.16,583 0.054,585 1.577,586 1.344,587 1.082,588 0.585,589 1.254,590 1.237,591 0.518,592 0.997,593 0.984,594 0.972,595 0.964,596 0.96,597 1.018,598 1.185,599 1.106,600 1.153,601 1.139,602 1.047,603 1.296,604 0.891,605 0.924,606 1.345,607 0.922,608 1.209,609 0.96,610 0.86,611 1.355,612 1.011,613 0.964,614 0.94,615 1.413,616 1.033,617 0.807,618 0.902,619 0.832,620 0.891,621 0.974,622 8,623 0.229,624 3.778,625 3.375,626 2.179,627 1.159,628 0.886,629 0.519,630 0.334,631 0.345,632 15020,633 43950,634 1.969,635 2,636 15,637 1,640 8,642 1.753,643 1.808,644 3.647,646 1,648 112.096,649 1.725,650 3.791,651 4.89,652 5.395,653 5.561,654 5.561,655 3.121,656 4.741,657 5.016,658 3.853,659 2034.59,660 8.787,661 30921.4,665 391.454,666 1.645,667 4.947,668 0.229,669 0.007,670 0.077,671 0.064,672 0.043,673 0.024,674 0.02,675 0.013,676 0.008,677 0.009,678 0.494,679 0.17,680 0.75,681 0.78,682 176.327,683 -0.039,684 -0.16,685 0.158,686 -0.03,687 -0.114,688 0.04,689 -0.01,690 -0.045,691 -0.106,692 0.164,693 -0.055,694 0.081,695 -0.026,696 0.025,697 -0.086,698 -0.106,699 -0.019,700 -0.111,701 -0.063,702 -0.066,703 0.046,704 0.049,705 -0.023,706 0.047,707 0.066,708 0.003,709 -0.166,710 0.124,711 -0.085,712 0.051,713 -0.158,714 0.091,715 -0.177,716 -0.048,717 -0.08,718 -0.138,719 -0.065,720 0.072,721 0.033,722 0.032,723 0.163,724 0.012,725 4.665,726 6.026,727 35.647,728 1.012,729 1.144,730 3.584,731 3.912,732 4.454,733 4.431,734 4.466,735 7.729,736 480.66,737 3.584,738 5.13,739 5.953,740 6.83,741 9.2,742 1,743 1,744 1,747 2,748 1,751 5,756 1,757 6,765 65,767 11,768 1,769 35,771 67,772 21,773 6,774 5,777 3,778 3,785 9,786 12,788 5,790 1,791 1,792 4,795 3,800 32,801 11,802 12,803 1,805 6,809 1,810 5,819 2,824 1,825 1,831 1,833 1,835 1,837 3,839 1,844 33,846 1,847 1,848 9,849 2,852 3,853 2,858 7.7,860 4,863 18.25,864 10.683,865 7.222,866 3.811,868 8.845,869 3.784,870 4.27,871 0.889,872 53,873 12.702,874 5.862,875 8.139,876 23.171,877 19.53,878 2.639,879 87.083,881 306.049,882 87.572,884 137.286,886 5.807,887 81.765,888 443.335,889 105.234,891 112.277,892 104.012,893 37.982,894 5.602} {0 CHEMBL85136,1 0.319,2 165.128,3 60.592,4 122.78,5 0.832,6 64.569,7 -0.057,8 3.522,10 3.522,11 122.78,12 1,13 1,14 0.763,17 0.929,18 0.197,19 0.606,20 0.803,21 0.936,23 0.325,25 2.044,27 0.007,28 2.037,32 4,33 5.899,34 6.181,35 6.435,36 6.657,37 165.128,38 165.128,39 0.203,40 -4.75,41 -4.66,42 -4.38,43 3.52,44 12.39,45 10.004,46 3,47 3,51 1,55 2,56 4.014,59 5.182,60 132.748,61 0.162,62 1.887,63 3.921,64 0.045,65 1.911,66 67.693,67 45,68 0.633,69 1.488,70 1,71 1,72 1,73 2,74 1,75 5.41,76 0.713,77 41.7,78 2.854,79 1.399,80 0.657,81 10.106,82 9.795,83 3.748,84 3.748,85 94.148,86 7.1,87 11.76,88 12.322,89 5.143,90 3.733,91 2.747,92 2.705,93 5.449,94 0.627,95 2.747,96 0.572,97 3.994,98 0.131,100 5.227,101 5.713,102 6.836,103 1,104 32.076,105 13.881,106 14.461,107 9.434,108 10.299,109 11.899,110 10.912,111 10.844,113 12.945,114 14.433,115 5.924,116 8.201,117 4.007,118 4.143,119 7.548,120 8.394,121 8.201,122 5.278,123 9.228,124 10.075,125 0.867,126 4.8,127 0.803,128 4.357,129 0.007,131 7.83,132 0.882,133 0.863,134 2,135 4.862,136 1.449,137 1.108,138 1.409,139 0.222,140 0.363,141 3.784,142 3.823,143 1.901,144 4.957,145 4.369,146 4.369,147 27.855,148 4.97,149 2.225,150 1.501,151 1.682,152 1.267,154 14,157 2,158 9,159 3.841,160 0.364,162 3.841,163 3.944,164 3.841,167 7.621,168 0.353,169 13.362,170 16.421,171 11.054,172 1.242,173 0.636,174 0.123,175 4.638,176 5.035,177 4.12,178 1.44,179 10.352,180 1.705,182 0.905,183 0.302,184 6.31,185 32.679,186 134.659,187 20.284,188 6.911,190 275.058,191 33.798,192 1.061,193 1.326,194 1.287,195 7.385,196 4.118,197 1.56,198 15.333,199 3.502,200 12.262,201 126.012,202 7.492,203 4.158,204 4.271,205 3.701,206 3.668,207 5.387,208 3.656,209 4.797,210 4.021,211 3.986,212 5.895,213 3.958,214 4.109,215 6.095,216 4.083,217 5.16,218 4.09,219 4.127,220 6.249,221 4.09,222 4.064,223 4.127,224 4.072,225 4.974,226 5.207,227 3.994,228 4.117,229 6.146,230 4.034,231 4.898,232 5.096,233 3.849,234 4.077,235 6.04,236 3.986,237 4.846,238 5.081,239 3.829,240 4.021,241 6.025,242 3.909,243 0.074,244 0.812,245 11.75,246 5.429,247 18.973,248 6.804,249 0.461,250 1.207,251 21.449,252 8.487,253 50.883,254 0.469,255 60.878,256 0.612,257 1.524,258 104.983,259 0.721,260 1.494,261 11.241,262 0.56,263 1.5,264 12.06,265 94.609,266 0.61,267 1.385,268 30.775,269 11.169,270 97.326,271 14.231,272 0.372,273 1.35,274 28.996,275 11.25,276 83.579,277 15.586,278 84,279 45,280 0.252,281 0.622,282 0.779,283 0.833,284 0.859,285 0.859,286 3.531,288 2,292 3,297 1,298 2,299 1,301 8,302 3,311 4,319 3,320 8,324 2,325 14,327 1,329 11,332 4,333 10,335 2,337 11,341 4,342 8,344 2,345 14,349 12,352 13,354 1,355 2,358 13,362 7,370 13,374 6,376 1,380 13,382 1,384 4,385 4,390 4,394 2,395 2087,396 21.723,397 21.723,398 21.723,399 21.723,400 21.723,401 19.428,402 21.249,403 13.051,404 22.147,405 16.644,406 16.644,407 16.644,408 16.644,409 16.644,410 13.019,411 6.001,412 17.189,413 4.347,414 2.059,415 1.084,416 0.75,417 0.592,418 0.592,419 4.195,423 1,424 1,425 1020,426 5.196,432 2.505,433 47.059,436 1,437 0.83,438 0.83,439 1,440 0.5,441 0.83,442 0.5,443 0.79,444 72.5,445 506,446 4.278,447 3.79,448 6.35,449 3.947,450 2.965,451 2.473,452 9.49,453 2.913,454 4.198,455 3.683,456 6.063,457 3.842,458 2.865,459 1.674,460 8.74,461 2.796,462 3.604,463 1.237,464 3.804,465 2.952,466 3.458,467 2.485,468 3.124,469 0.6,470 7.223,471 2.41,472 3.663,473 2.638,474 3.285,475 2.319,476 2.951,477 0.539,478 6.686,479 3.561,480 2.562,481 5.115,482 3.175,483 2.198,484 2.795,485 0.347,486 6.159,487 2.13,488 3.15,489 2.363,490 4.727,491 2.804,492 1.841,493 2.215,495 4.959,496 1.761,497 2.853,498 2.021,499 4.093,500 2.353,501 1.38,502 1.886,504 3.51,505 1.329,506 2.719,507 1.815,508 3.745,509 2.149,510 1.171,511 1.67,513 2.811,514 1.138,515 2.623,516 1.708,517 3.538,518 2.083,519 1.112,520 1.5,522 2.275,523 1.072,524 2.5,525 1.621,526 3.414,527 2,528 1,529 1.5,531 2.275,532 1,533 2.5,534 1.412,535 3.414,536 2,537 1,538 1.484,540 2.122,541 1,542 2.217,543 1,544 3.179,545 1.963,546 1,547 1.108,548 1.802,549 0.946,550 2.06,551 1,552 2.829,553 1.556,554 0.522,555 0.73,556 1.005,557 0.531,558 1.297,559 0.742,560 2.667,561 0.942,562 -0.019,563 -0.022,564 -0.046,565 -0.018,566 15.367,567 0.466,568 0.842,569 0.026,570 41,571 21,572 20,573 27.013,574 0.819,575 36.233,576 0.604,577 37.597,578 1.139,579 8.833,580 0.268,581 0.209,582 0.215,585 1.246,586 1.13,587 0.991,588 0.693,589 1.033,590 1.004,591 0.53,592 1.094,593 1.123,594 0.987,595 1.082,596 0.938,597 1.026,598 1.47,599 1.121,600 0.977,601 1.522,602 0.973,603 1.23,604 1.039,605 1.058,606 1.292,607 1.061,608 0.86,609 0.928,610 0.898,611 1.371,612 0.936,613 1.233,614 1.005,615 1.278,616 1.09,617 0.573,618 1.052,619 0.848,620 1.124,621 1.066,622 7.5,623 0.21,624 4,625 2.25,626 1.884,627 1.347,628 0.527,629 0.542,630 0.369,631 0.241,632 15698,633 49426,634 1.912,635 3,636 18,640 3,642 1.748,643 1.752,644 3.862,646 1,648 93.571,649 1.56,650 3.848,651 4.823,652 5.157,653 5.315,654 5.315,655 3.4,656 4.658,657 5.013,658 4.074,659 2150.92,660 8.756,661 34709.1,663 1,665 354.413,666 1.535,667 4.947,668 0.221,669 0.008,670 0.089,671 0.047,672 0.041,673 0.031,674 0.013,675 0.015,676 0.011,677 0.008,678 0.482,679 0.17,680 0.88,681 2.125,682 180.173,683 -0.058,684 -0.054,685 0.016,686 -0.038,687 -0.115,688 0.002,689 0.06,690 0.105,691 0.029,692 0.127,693 -0.06,694 -0.079,695 -0.041,696 -0.07,697 -0.054,698 -0.238,699 -0.121,700 -0.008,701 -0.193,702 -0.03,703 -0.052,704 -0.051,705 -0.121,706 -0.065,707 -0.016,708 -0.099,709 0.025,710 0.081,711 0.126,712 0.07,713 0.057,714 0.112,715 -0.25,716 0.014,717 -0.249,718 -0.227,719 -0.104,720 -0.108,721 0.1,722 -0.095,723 0.151,724 -0.022,725 2.208,726 5.729,727 43.295,728 1.009,729 1.125,730 3.555,731 3.829,732 4.29,733 4.304,734 4.304,735 8.85,736 449.55,737 3.555,738 5.069,739 5.878,740 6.72,741 5,742 1,747 1,748 1,751 8,756 4,757 12,761 1,765 60,767 18,768 2,769 34,771 61,772 25,773 12,774 8,775 5,777 2,778 2,781 2,785 20,786 5,788 6,789 1,791 1,792 3,793 2,795 5,798 1,800 27,801 8,802 8,805 3,806 1,809 1,810 5,819 2,825 1,827 1,828 1,829 2,830 1,831 1,837 2,841 2,844 33,848 3,850 2,853 1,858 8.3,860 3,862 2,863 18.833,864 11.2,865 7.611,866 3.403,868 9.737,869 3.85,870 4.344,871 1,872 48,873 12.198,874 5.01,875 8.091,876 22.341,877 17.013,878 2.591,879 85.5,880 1,881 282.506,882 176.385,884 97.435,887 176.385,888 379.941,889 67.693,890 17.65,891 94.762,892 96.85,893 71.657,894 6.059} {0 CHEMBL85154,1 0.341,2 196.811,3 56,4 133.78,5 1.6,6 107.252,7 -0.153,8 3.521,10 3.521,11 133.78,12 1,13 1,14 0.799,17 0.924,18 0.182,19 0.605,20 0.79,21 0.953,23 0.321,25 2.044,27 0.075,28 2.037,29 1,32 4,33 5.882,34 6.163,35 6.423,36 6.646,37 196.811,38 196.811,39 0.233,40 -4.33,41 -4.27,42 -4.03,43 3.101,44 9.617,45 9.902,46 4,47 4,51 0.912,54 8.951,55 2,56 4.012,59 5.128,60 129.118,61 0.16,62 1.929,63 3.921,64 0.016,65 1.904,66 67.693,67 42.6,68 0.646,69 1.508,70 1,71 1,72 1,73 2,74 1,75 5.393,76 0.773,77 42.6,78 2.861,79 1.406,80 0.665,81 9.148,82 8.89,83 3.748,84 3.748,85 80.73,86 7.083,87 11.719,88 12.28,89 5.017,90 3.733,91 2.746,92 2.704,93 5.438,94 0.458,95 2.746,96 0.582,97 3.993,98 0.128,100 5.205,101 5.703,102 6.82,103 1,104 27.34,105 12.736,106 12.753,107 9.422,108 10.289,109 11.89,110 10.87,111 10.121,113 12.936,114 14.427,115 5.924,116 8.201,117 3.951,118 4.094,119 7.502,120 8.35,121 8.201,122 5.273,123 9.184,124 10.033,125 0.89,126 4.766,127 0.762,128 4.317,129 0.018,131 7.032,132 0.876,133 0.869,134 1,135 4.764,136 1.465,137 1.087,138 1.431,139 0.226,140 0.368,141 3.776,142 3.816,143 1.895,144 4.842,145 4.317,146 4.317,147 23.603,148 4.9,149 2.184,150 1.362,151 1.613,152 1.183,154 14,155 2,156 3,157 4,158 8,159 3.841,160 0.387,162 3.841,163 3.943,164 3.841,167 7.611,168 0.375,169 11.712,170 14.649,171 9.439,172 1.282,173 0.677,174 0.195,175 4.513,176 4.924,177 4.052,178 1.333,179 9.375,180 1.601,182 0.87,183 0.29,184 6.289,185 30.258,186 140.908,187 18.666,188 6.054,190 254.139,191 30.446,192 0.889,193 1.243,194 1.214,195 7.362,196 4.117,197 1.598,198 14.097,199 2.902,200 8.421,201 116.495,202 7.805,203 4.064,204 4.171,205 3.633,206 3.583,207 5.354,208 3.58,209 4.657,210 3.967,211 3.91,212 5.878,213 3.89,214 4.047,215 6.055,216 4.018,217 5.098,218 4.017,219 4.05,220 6.183,221 4.014,222 3.993,223 4.037,224 3.987,225 4.867,226 5.096,227 3.88,228 3.994,229 6.122,230 3.913,231 4.729,232 4.926,233 3.677,234 3.89,235 5.926,236 3.805,237 4.613,238 4.851,239 3.693,240 3.787,241 5.857,242 3.699,243 0.116,244 0.736,245 9.938,246 4.751,247 24.305,248 5.695,249 0.424,250 1.096,251 17.383,252 7.444,253 59.468,254 0.454,255 62.577,256 0.664,257 1.425,258 105.314,259 0.682,260 1.339,261 10.262,262 0.602,263 1.331,264 10.977,265 103.955,266 0.615,267 1.163,268 25.789,269 9.287,270 108.216,271 11.496,272 0.341,273 1.072,274 23.008,275 8.833,276 67.909,277 12.295,278 82,279 43,280 0.264,281 0.643,282 0.771,283 0.832,284 0.861,285 0.861,286 3.471,288 1,292 2,297 1,298 2,299 1,301 8,302 3,311 4,316 1,317 1,319 2,320 7,321 1,323 1,324 2,325 14,327 1,329 11,332 4,333 10,335 2,337 10,338 1,341 4,342 8,343 2,344 1,345 11,347 1,349 12,350 3,352 10,354 1,355 2,358 13,359 1,362 5,367 1,370 11,371 2,374 4,376 1,380 10,381 2,382 1,384 4,385 2,390 6,393 1,394 2,395 1680,396 20.146,397 20.146,398 20.146,399 20.146,400 20.146,401 17.798,402 19.158,403 11.977,404 20.381,405 15.695,406 15.695,407 15.695,408 15.695,409 15.695,410 12.052,411 5.572,412 16.055,413 4.156,414 1.855,415 1.079,416 0.709,417 0.532,418 0.532,419 4.133,423 1,424 1,425 880,426 5,432 2.422,433 47.519,436 1,437 0.83,438 0.83,439 0.6,441 1,442 1,443 0.75,444 68.5,445 437,446 4.278,447 3.763,448 6.348,449 3.945,450 2.962,451 2.377,452 9.478,453 2.912,454 4.198,455 3.683,456 6.063,457 3.842,458 2.865,459 1.674,460 8.74,461 2.795,462 3.548,463 1.233,464 3.794,465 2.952,466 3.444,467 2.469,468 3.121,469 0.6,470 7.195,471 2.4,472 3.634,473 2.638,474 3.242,475 2.275,476 2.942,477 0.528,478 6.668,479 3.507,480 2.561,481 5.012,482 3.13,483 2.128,484 2.703,485 0.1,486 5.752,487 2.107,488 3.127,489 2.357,490 4.437,491 2.756,492 1.778,493 2.187,495 4.421,496 1.723,497 2.852,498 2.02,499 4.09,500 2.352,501 1.379,502 1.884,504 3.503,505 1.329,506 2.719,507 1.708,508 3.745,509 2.148,510 1.169,511 1.67,513 2.81,514 1.136,515 2.621,516 1.621,517 3.516,518 2.065,519 1.066,520 1.5,522 2.275,523 1.057,524 2.5,525 1.412,526 3.414,527 2,528 1,529 1.5,531 2.275,532 1,533 2.5,534 1,535 3.414,536 2,537 1,538 1.479,540 2.122,541 1,542 2.153,543 1,544 2.923,545 1.577,546 0.543,547 0.769,548 1.122,549 0.552,550 1.297,551 0.742,552 2.72,553 0.942,554 -0.019,555 -0.022,556 -0.046,557 -0.018,558 1.177,559 0.661,560 2.456,561 0.801,562 -0.204,563 -0.264,564 -0.479,565 -0.204,566 14.367,567 0.463,568 0.88,569 0.028,570 39.75,571 21,572 18.75,573 23.513,574 0.758,575 33.633,576 0.623,577 36.018,578 1.162,579 8.651,580 0.279,581 0.195,582 0.218,585 1.159,586 1.028,587 0.918,588 0.542,589 1.05,590 1.025,591 0.471,592 0.978,593 1.188,594 1.019,595 1.166,596 0.926,597 1.116,598 1.33,599 1.075,600 0.912,601 1.242,602 0.923,603 1.092,604 1.067,605 1.126,606 1.107,607 1.114,608 0.875,609 0.95,610 0.928,611 1.355,612 0.914,613 1.256,614 0.986,615 1.31,616 1.092,617 0.476,618 0.987,619 0.684,620 1.04,621 0.94,622 7.5,623 0.202,624 3.778,625 2.125,626 1.884,627 1.292,628 0.404,629 0.479,630 0.369,631 0.241,632 13156,633 44956,634 1.906,635 3,636 16,642 1.731,643 1.738,644 3.751,646 1,648 86.316,649 1.598,650 3.9,651 4.676,652 5.046,653 5.222,654 5.222,655 3.256,656 4.567,657 4.923,658 3.989,659 1854.98,660 8.572,661 28459.2,663 1,664 1,665 310.764,666 1.557,667 4.851,668 0.234,669 0.009,670 0.088,671 0.047,672 0.044,673 0.032,674 0.011,675 0.016,676 0.012,677 0.009,678 0.501,680 1,681 1.885,682 165.713,683 -0.098,684 0.012,685 -0.008,686 0.032,687 -0.145,688 0.037,689 0.055,690 0.092,691 0.005,692 0.172,693 -0.055,694 -0.14,695 -0.114,696 -0.156,697 -0.082,698 -0.218,699 -0.077,700 0.053,701 -0.161,702 0.033,703 -0.018,704 -0.097,705 -0.124,706 -0.12,707 0.033,708 -0.14,709 0.027,710 0.041,711 0.13,712 0.055,713 0.041,714 0.103,715 -0.261,716 0.016,717 -0.264,718 -0.27,719 -0.103,720 -0.061,721 0.288,722 -0.015,723 0.23,724 0.124,725 2.776,726 5.469,727 37.773,728 1.014,729 1.124,730 3.497,731 3.784,732 4.248,733 4.234,734 4.22,735 8.422,736 421.49,737 3.497,738 5.017,739 5.826,740 6.673,741 5.6,742 1,747 1,748 1,751 8,756 4,757 12,761 1,765 54,767 18,768 2,769 32,771 55,772 23,773 12,774 8,775 5,777 2,778 2,781 1,785 20,786 3,788 6,789 1,791 1,792 3,793 2,795 5,798 1,800 23,801 8,802 8,805 3,806 1,809 1,810 5,819 2,825 1,826 1,828 1,829 2,830 1,831 1,835 1,837 2,841 1,844 31,847 1,848 2,850 1,853 1,858 9.3,859 1,860 3,862 1,863 17.833,864 9.733,865 7.028,866 2.828,868 8.441,869 3.807,870 4.317,871 1,872 45,873 11.442,874 4.774,875 8.226,876 20.691,877 15.902,878 2.726,879 84.5,880 1,881 223.651,882 156.686,884 129.118,887 156.686,888 352.769,889 67.693,890 8.825,891 94.762,892 133.252,893 60.658,894 5.738} {0 CHEMBL85164,1 0.332,2 183.139,3 43.148,4 134.81,5 1.697,6 82.58,7 -0.198,8 3.143,10 3.143,11 134.81,12 3,13 2,14 0.819,17 0.931,18 0.192,19 0.638,20 0.774,21 0.891,23 0.307,25 2.029,27 -0.146,28 2.032,30 1,32 4,33 5.613,34 5.916,35 6.144,36 6.172,37 183.139,38 183.139,39 0.198,40 -3.49,41 -3.46,42 -3.31,43 2.255,44 5.086,45 9.292,46 4,47 4,51 1.05,55 4,56 3.999,59 5.139,60 97.435,61 0.142,62 1.884,63 3.896,64 0.078,65 1.875,66 85.704,67 43.1,68 0.635,69 1.483,70 1,71 1,72 1,73 2,74 1,75 5.243,76 0.703,77 39.2,78 2.348,79 1.338,80 0.65,81 8.448,82 8.192,83 3.636,84 3.636,85 74.82,86 6.948,87 11.532,88 12.103,89 4.906,90 3.603,91 2.632,92 2.543,93 5.416,94 0.745,95 2.632,96 0.542,97 3.978,98 0.13,100 5.042,101 5.544,102 6.483,103 2,104 26.476,105 11.951,106 10.074,107 9.236,108 10.031,109 11.649,110 10.695,111 9.149,112 1,113 12.626,114 14.137,115 5.55,116 7.41,117 3.829,118 3.951,119 7.385,120 8.22,121 7.41,122 5.227,123 9.037,124 9.873,125 1.292,126 4.6,127 0.78,128 4.174,129 -0.097,131 7.466,132 1.199,133 0.972,134 2,135 4.702,136 1.457,137 0.945,138 1.405,139 0.214,140 0.353,141 3.71,142 3.757,143 1.857,144 4.697,145 4.263,146 4.234,147 22.758,148 4.8,149 2.209,150 1.342,151 1.629,152 1.181,154 9,155 4,156 2,157 2,158 2,159 3.794,160 0.414,162 3.794,163 3.927,164 3.794,165 2,166 1,167 7.423,168 0.4,169 10.098,170 8.355,171 8.732,172 1.293,173 0.655,174 0.174,175 4.496,176 4.862,177 3.922,178 1.201,179 8.034,180 1.606,182 0.862,183 0.287,184 6.052,185 28.171,186 114.917,187 27.368,188 5.608,190 233.926,191 18.786,192 0.934,193 1.239,194 1.256,195 7.166,196 3.874,197 1.669,198 14.621,199 2.037,200 4.151,201 107.009,202 7.813,203 4.021,204 4.135,205 3.594,206 3.477,207 5.277,208 3.492,209 4.654,210 3.922,211 3.801,212 5.816,213 3.798,214 3.941,215 6.011,216 3.9,217 5.004,218 3.858,219 3.862,220 6.061,221 3.824,222 3.806,223 3.738,224 3.724,225 4.482,226 4.65,227 3.671,228 3.7,229 5.778,230 3.664,231 4.512,232 4.706,233 3.592,234 3.691,235 5.735,236 3.615,237 4.473,238 4.704,239 3.585,240 3.574,241 5.784,242 3.517,243 0.138,244 0.726,245 9.616,246 4.224,247 18.517,248 5.268,249 0.566,250 1.049,251 18.093,252 6.818,253 50.271,254 0.636,255 67.827,256 0.676,257 1.17,258 92.555,259 0.839,260 1.04,261 7.662,262 0.532,263 0.945,264 6.644,265 66.161,266 0.574,267 0.943,268 20.155,269 7.412,270 71.446,271 9.839,272 0.53,273 0.881,274 20.517,275 6.661,276 85.692,277 9.448,278 62,279 40,280 0.28,281 0.647,282 0.77,283 0.823,284 0.823,285 0.823,286 3.407,291 2,292 1,301 8,302 2,311 3,312 1,319 3,320 6,324 2,325 10,329 8,332 2,333 6,337 11,341 5,342 2,344 2,345 9,349 6,352 3,355 2,358 9,360 1,361 2,362 5,370 7,374 4,376 2,380 4,384 2,385 2,390 2,395 1523,396 18.723,397 18.723,398 18.723,399 18.723,400 18.723,401 16.692,402 23.412,403 11.136,404 19.141,405 14.768,406 14.768,407 14.768,408 14.768,409 14.768,410 11.555,411 5.313,412 15.361,413 4.003,414 1.818,415 1.088,416 0.775,417 0.775,418 0.775,419 4.069,423 1,424 1,425 856,426 4.69,432 2.53,433 42.227,436 1,437 0.67,438 0.83,439 0.8,441 1,442 1,443 0.76,444 65,445 424,446 4.221,447 3.777,448 6.061,449 3.848,450 2.868,451 2.512,452 8.737,453 2.806,454 4.049,455 3.683,456 5.743,457 3.681,458 2.7,459 2.019,460 7.601,461 2.65,462 3.634,463 1.674,464 3.81,465 2.903,466 3.459,467 2.504,468 3.052,469 1.119,470 7.177,471 2.38,472 3.636,473 2.776,474 3.268,475 2.301,476 2.885,477 0.694,478 6.608,479 3.385,480 2.431,481 4.762,482 2.928,483 1.977,484 2.575,485 0.412,486 5.326,487 1.866,488 3.277,489 2.347,490 4.44,491 2.821,492 1.872,493 2.481,494 0.135,495 4.596,496 1.761,497 2.76,498 2.011,499 4.02,500 2.25,501 1.265,502 1.767,503 0.059,504 3.321,505 1.229,506 2.5,507 1.838,508 3.637,509 2.17,510 1.205,511 1.5,513 2.741,514 1.146,515 2.5,516 1.708,517 3.414,518 2,519 1,520 1.5,522 2.275,523 1,524 2.384,525 1,526 3.414,527 2,528 1,529 1.323,531 2.275,532 1,533 1.704,534 1,535 2.946,536 1.352,537 0.4,538 0.469,540 0.91,541 0.372,542 1.477,543 0.973,544 2.719,545 1.09,546 0.115,547 0.143,548 0.267,549 0.109,550 1.293,551 0.607,552 2.436,553 0.896,554 -0.073,555 -0.092,556 -0.176,557 -0.07,558 0.92,559 0.321,560 2.217,561 0.528,562 -0.479,563 -0.606,564 -1.254,565 -0.47,566 13.267,567 0.457,568 0.846,569 0.029,570 37.5,571 19,572 18.5,573 20.542,574 0.708,575 32.333,576 0.634,577 32.081,578 1.106,579 8.132,580 0.28,581 0.193,582 0.211,585 1.353,586 1.158,587 0.973,588 0.703,589 0.894,590 0.952,591 0.515,592 1.16,593 1.074,594 1.159,595 1.16,596 1.066,597 1.151,598 1.267,599 1.009,600 1.079,601 1.239,602 1.01,603 1.365,604 0.791,605 0.744,606 1.183,607 0.749,608 1.157,609 1.056,610 1.095,611 0.813,612 1.091,613 1.011,614 1.152,615 1.052,616 1.152,617 0.697,618 0.899,619 0.752,620 0.926,621 0.874,622 7.5,623 0.182,624 3.111,625 1.5,626 1.524,627 0.84,628 0.504,629 0.467,630 0.275,631 0.211,632 11622,633 39568,634 1.919,636 16,639 2,642 1.712,643 1.758,644 3.814,645 1,646 1,648 85.138,649 1.669,650 3.854,651 4.584,652 4.898,653 4.898,654 4.898,655 3.28,656 4.349,657 4.824,658 4.028,659 1635.46,660 8.362,661 24433.8,663 1,664 1,665 289.294,666 1.538,667 4.76,668 0.25,669 0.009,670 0.078,671 0.038,672 0.044,673 0.025,674 0.017,675 0.017,676 0.01,677 0.009,678 0.497,679 0.17,680 1,681 1.865,682 153.188,683 -0.101,684 -0.109,685 0.012,686 -0.058,687 -0.119,688 0.003,689 0.226,690 0.111,691 0.083,692 0.144,693 -0.125,694 -0.004,695 -0.241,696 -0.142,697 -0.126,698 -0.159,699 -0.001,700 -0.076,701 -0.101,702 -0.014,703 -0.119,704 0.105,705 0.103,706 0.216,707 -0.013,708 0.216,709 -0.158,710 0.063,711 -0.225,712 -0.03,713 -0.204,714 -0.127,715 0.087,716 -0.136,717 -0.066,718 -0.065,719 -0.121,720 0.035,721 0.241,722 0.07,723 0.196,724 0.148,725 2.214,726 5.195,727 38.193,728 1.02,729 1.133,730 3.434,731 3.714,732 4.127,733 4.111,734 4.205,735 8.554,736 398.46,737 3.434,738 4.949,739 5.74,740 6.575,741 7.8,742 1,746 1,747 1,748 1,751 8,756 4,757 12,761 1,762 1,765 51,767 16,768 2,769 30,771 52,772 20,773 12,774 8,775 1,777 2,778 2,785 16,786 4,788 4,791 1,792 3,795 4,798 1,800 22,801 9,802 9,805 4,809 1,810 5,819 2,825 1,827 1,831 1,837 2,841 2,844 29,848 2,849 1,850 2,853 1,858 9.8,860 3,862 2,863 16.5,864 9.533,865 6.472,866 2.603,868 8.037,869 3.714,870 4.22,871 0.9,872 39,873 10.685,874 4.399,875 8.184,876 19.391,877 14.697,878 2.684,879 77.833,881 211.88,882 135.087,884 97.435,887 135.087,888 309.314,889 85.704,890 16.793,891 75.81,892 112.533,893 68.043,894 5.582} {0 CHEMBL92530,1 0.338,2 213.025,3 42.767,4 149.47,5 2.518,6 123.657,7 -0.15,8 3.956,10 3.956,11 186.09,12 1,13 1,14 0.729,17 0.997,18 0.115,19 0.65,20 0.784,21 0.866,23 0.351,25 2.016,27 -0.1,28 2.024,29 2,30 1,32 3,33 6.369,34 6.577,35 6.878,36 6.882,37 213.025,38 213.025,39 0.159,40 -1.58,41 -1.65,42 -1.68,43 0.345,44 0.119,45 10.778,46 5,47 5,51 1.051,54 10.069,55 2,56 4.131,59 5.838,60 135.683,61 0.174,62 2.046,63 4.083,64 0.049,65 1.882,66 100.884,67 38.8,68 0.674,69 1.549,70 1,71 1,72 1,73 2,74 1,75 5.484,76 0.781,77 38.8,78 3.034,79 1.392,80 0.704,81 9.118,82 8.759,83 4.218,84 4.218,85 108.939,86 7.506,87 12.235,88 12.758,89 4.992,90 3.859,91 2.884,92 2.802,93 6.136,94 0.774,95 2.884,96 0.484,97 4.145,98 0.11,100 5.548,101 6.084,102 6.965,103 1,104 34.478,105 12.041,106 12.206,107 10.2,108 11.474,109 13.077,110 11.334,111 11.919,112 2,113 14.492,114 16.045,115 6.171,116 9.166,117 4.174,118 4.407,119 7.751,120 8.651,121 9.166,122 5.757,123 9.541,124 10.441,125 1.329,126 5.018,127 0.744,128 4.89,129 0.071,130 2,131 4.257,132 1.261,133 0.96,135 4.81,136 1.535,137 1.021,138 1.449,139 0.179,140 0.283,141 3.862,142 3.886,143 1.925,144 4.803,145 4.852,146 4.949,147 29.966,148 4.892,149 2.383,150 1.447,151 1.599,152 1.094,154 6,155 2,156 2,157 3,158 3,159 4.773,160 0.667,162 4.773,163 4.793,164 4.773,167 8.451,168 0.485,169 11.626,170 10.08,171 8.643,172 1.333,173 0.683,174 0.054,175 4.545,176 4.965,177 4.163,178 1.561,179 11.3,180 1.628,181 -0.878,182 1.032,183 0.344,184 6.219,185 34.757,186 136.448,187 21.178,188 6.627,190 199.317,191 29.897,192 0.943,193 1.143,194 1.16,195 7.515,196 4.317,197 1.879,198 11.767,199 0.502,200 0.252,201 112.977,202 9.093,203 4.027,204 4.119,205 3.91,206 3.633,207 5.209,208 3.593,209 4.67,210 4.302,211 4.062,212 5.921,213 3.995,214 4.36,215 6.071,216 4.078,217 5.072,218 4.228,219 4.097,220 6.144,221 4.007,222 4.208,223 4.009,224 3.938,225 4.768,226 4.928,227 4.154,228 3.957,229 6.267,230 3.905,231 4.727,232 4.933,233 3.869,234 3.876,235 5.937,236 3.786,237 4.571,238 4.779,239 3.888,240 3.788,241 5.863,242 3.688,243 0.189,244 0.801,245 10.232,246 4.734,247 33.816,248 4.667,249 0.486,250 1.282,251 19.678,252 8.525,253 66.845,254 0.582,255 79.109,256 0.858,257 1.542,258 139.483,259 0.832,260 1.416,261 11.327,262 0.931,263 1.357,264 10.074,265 153.359,266 0.782,267 1.257,268 27.921,269 9.532,270 120.499,271 10.345,272 0.501,273 1.154,274 24.988,275 8.763,276 90.029,277 10.03,278 38,279 49,280 0.313,281 0.733,282 0.855,283 0.902,284 0.902,285 0.902,286 3.44,292 2,293 1,301 5,302 3,303 2,307 1,308 1,311 2,319 2,320 3,323 2,324 5,325 7,327 1,329 8,332 8,333 3,335 2,337 8,340 1,341 6,342 1,344 4,345 4,349 3,351 2,352 6,354 1,355 4,356 2,357 1,358 3,362 5,366 1,367 2,370 2,374 5,376 1,380 2,382 1,384 2,385 4,388 2,389 2,392 1,395 1442,396 19.626,397 19.626,398 19.626,399 19.626,400 19.626,401 17.2,402 18.791,403 11.159,404 20.195,405 16.251,406 16.251,407 16.251,408 16.251,409 16.251,410 12.415,411 5.29,412 17.221,413 3.735,414 1.218,415 0.482,416 0.204,417 0.204,418 0.204,419 4.128,423 1,424 1,425 764,426 3.937,428 154.945,430 135.468,432 1.931,433 52.739,436 1,437 0.83,438 1,439 0.6,441 0.83,442 0.5,443 0.68,444 66.5,445 353,446 4.882,447 4.691,448 7.325,449 4.333,450 3.429,451 1.986,452 12.603,453 3.103,454 4.345,455 3.853,456 6.439,457 4.004,458 3.039,459 0.759,460 9.868,461 2.919,462 3.132,463 0.6,464 4.103,465 2.854,466 3.751,467 2.792,468 3.301,469 0.172,470 8.946,471 2.664,472 3.807,473 2.795,474 3.436,475 2.47,476 3.148,478 7.597,479 3.154,480 2.29,481 5.153,482 2.817,483 1.888,484 2.441,486 5.896,487 1.747,488 3.032,489 2.168,490 4.674,491 2.538,492 1.606,493 2.298,495 4.48,496 1.492,497 2.983,498 1.675,499 4.414,500 2.462,501 1.532,502 2.091,504 4.312,505 1.397,506 2.755,507 1.603,508 4.201,509 2.365,510 1.391,511 1.827,513 3.736,514 1.348,515 2.744,516 1.537,517 3.869,518 2.185,519 1.234,520 1.751,522 2.907,523 1.177,524 2.658,525 1.532,526 3.782,527 2.177,528 1.197,529 1.675,531 2.868,532 1.159,533 2.459,534 1.289,535 3.609,536 2.111,537 1.155,538 1.346,540 2.811,541 1.077,542 1.847,543 0.72,544 3.233,545 1.324,546 0.35,547 0.521,548 0.89,549 0.337,550 1.57,551 0.439,552 3,553 1.243,554 0.347,555 0.408,556 0.86,557 0.305,558 1.25,559 0.347,560 2.966,561 0.929,562 -0.031,563 -0.036,564 -0.074,565 -0.029,566 14.5,567 0.483,568 1.016,569 0.034,570 40,571 20.5,572 19.5,573 24.995,574 0.833,575 32.3,576 0.659,577 32.632,578 1.088,579 7.615,580 0.254,581 0.221,582 0.147,583 0.057,585 1.173,586 1.009,587 0.809,588 0.607,589 0.972,590 0.834,591 0.52,592 0.935,593 1.188,594 1.101,595 1.246,596 0.931,597 1.127,598 1.377,599 1.128,600 1.046,601 1.436,602 1.057,603 0.953,604 1.031,605 1.058,606 0.968,607 0.911,608 1.135,609 1.097,610 1.079,611 1.379,612 0.881,613 0.974,614 0.803,615 1.326,616 0.986,617 0.781,618 1.123,619 0.943,620 1.077,621 1.069,622 8,623 0.188,624 4.667,625 2.576,626 2.321,627 1.261,628 0.765,629 0.481,630 0.411,631 0.204,632 12137,633 40526,634 2.04,636 10,638 2,641 2,642 1.727,643 1.865,644 3.518,646 1,648 92.09,649 1.879,650 4.397,651 5.133,652 5.411,653 5.411,654 5.411,655 2.961,656 4.19,657 4.88,658 3.72,659 1618.17,660 8.503,661 22583.3,663 1,665 275.121,666 1.679,667 4.809,668 0.242,669 0.009,670 0.095,671 0.054,672 0.055,673 0.029,674 0.019,675 0.015,676 0.013,677 0.008,678 0.538,679 0.17,680 0.88,681 0.792,682 154.738,683 -0.058,684 -0.001,685 0.131,686 0.049,687 -0.166,688 0.099,689 0.139,690 0.128,691 0.15,692 0.175,693 -0.046,694 -0.148,695 -0.047,696 -0.171,697 -0.059,698 -0.226,699 -0.099,700 -0.041,701 -0.245,702 -0.082,703 0.126,704 -0.079,705 0.058,706 -0.02,707 0.147,708 0.096,709 0.019,710 0.015,711 -0.153,712 -0.128,713 -0.003,714 -0.155,715 -0.252,716 0.018,717 -0.102,718 -0.215,719 -0.015,720 -0.162,721 0.029,722 -0.111,723 0.075,724 -0.056,725 4.778,726 5.773,727 29.409,728 1.024,729 1.124,730 3.526,731 3.912,732 4.625,733 4.7,734 4.745,735 7.101,736 445.57,737 3.526,738 5.106,739 5.969,740 6.868,741 10.2,742 1,743 1,747 1,748 1,749 1,750 2,751 7,752 1,755 1,756 4,757 16,763 1,765 49,767 20,768 1,769 33,771 52,772 19,773 13,774 3,775 1,777 4,778 5,785 15,786 4,788 4,790 1,791 1,792 3,795 2,798 1,800 19,801 9,802 11,803 2,805 5,806 1,809 0.75,810 4,814 1,818 2,819 2,821 1,825 1,831 1,837 3,839 2,844 30,846 1,847 1,848 3,849 1,852 1,853 1,856 1,858 8.2,859 1,860 3,863 16.083,864 8.433,865 6.347,866 2.628,868 5.596,869 3.829,870 4.486,871 0.875,872 48,873 11.453,874 5.417,875 8.147,876 20.651,877 17.671,878 2.647,879 79.417,881 164.795,882 126.03,884 112.141,886 37.085,887 88.944,888 276.937,889 100.884,891 69.594,892 159.502,893 58.711,894 7.959}