diff --git "a/B3DB_regression_extended/test.csv" "b/B3DB_regression_extended/test.csv"
new file mode 100644--- /dev/null
+++ "b/B3DB_regression_extended/test.csv"
@@ -0,0 +1,264 @@
+B3DB_regression_extended_index,compound_name,IUPAC_name,SMILES,CID,Y,Inchi,reference,group,comments,ABC,ABCGG,nAcid,nBase,SpAbs_A,SpMax_A,SpDiam_A,SpAD_A,SpMAD_A,LogEE_A,VE1_A,VE2_A,VE3_A,VR1_A,VR2_A,VR3_A,nAromAtom,nAromBond,nAtom,nHeavyAtom,nSpiro,nBridgehead,nHetero,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATS0dv,ATS1dv,ATS2dv,ATS3dv,ATS4dv,ATS5dv,ATS6dv,ATS7dv,ATS8dv,ATS0d,ATS1d,ATS2d,ATS3d,ATS4d,ATS5d,ATS6d,ATS7d,ATS8d,ATS0s,ATS1s,ATS2s,ATS3s,ATS4s,ATS5s,ATS6s,ATS7s,ATS8s,ATS0Z,ATS1Z,ATS2Z,ATS3Z,ATS4Z,ATS5Z,ATS6Z,ATS7Z,ATS8Z,ATS0m,ATS1m,ATS2m,ATS3m,ATS4m,ATS5m,ATS6m,ATS7m,ATS8m,ATS0v,ATS1v,ATS2v,ATS3v,ATS4v,ATS5v,ATS6v,ATS7v,ATS8v,ATS0se,ATS1se,ATS2se,ATS3se,ATS4se,ATS5se,ATS6se,ATS7se,ATS8se,ATS0pe,ATS1pe,ATS2pe,ATS3pe,ATS4pe,ATS5pe,ATS6pe,ATS7pe,ATS8pe,ATS0are,ATS1are,ATS2are,ATS3are,ATS4are,ATS5are,ATS6are,ATS7are,ATS8are,ATS0p,ATS1p,ATS2p,ATS3p,ATS4p,ATS5p,ATS6p,ATS7p,ATS8p,ATS0i,ATS1i,ATS2i,ATS3i,ATS4i,ATS5i,ATS6i,ATS7i,ATS8i,AATS0dv,AATS1dv,AATS2dv,AATS3dv,AATS4dv,AATS5dv,AATS6dv,AATS7dv,AATS8dv,AATS0d,AATS1d,AATS2d,AATS3d,AATS4d,AATS5d,AATS6d,AATS7d,AATS8d,AATS0s,AATS1s,AATS2s,AATS3s,AATS4s,AATS5s,AATS6s,AATS7s,AATS8s,AATS0Z,AATS1Z,AATS2Z,AATS3Z,AATS4Z,AATS5Z,AATS6Z,AATS7Z,AATS8Z,AATS0m,AATS1m,AATS2m,AATS3m,AATS4m,AATS5m,AATS6m,AATS7m,AATS8m,AATS0v,AATS1v,AATS2v,AATS3v,AATS4v,AATS5v,AATS6v,AATS7v,AATS8v,AATS0se,AATS1se,AATS2se,AATS3se,AATS4se,AATS5se,AATS6se,AATS7se,AATS8se,AATS0pe,AATS1pe,AATS2pe,AATS3pe,AATS4pe,AATS5pe,AATS6pe,AATS7pe,AATS8pe,AATS0are,AATS1are,AATS2are,AATS3are,AATS4are,AATS5are,AATS6are,AATS7are,AATS8are,AATS0p,AATS1p,AATS2p,AATS3p,AATS4p,AATS5p,AATS6p,AATS7p,AATS8p,AATS0i,AATS1i,AATS2i,AATS3i,AATS4i,AATS5i,AATS6i,AATS7i,AATS8i,ATSC0c,ATSC1c,ATSC2c,ATSC3c,ATSC4c,ATSC5c,ATSC6c,ATSC7c,ATSC8c,ATSC0dv,ATSC1dv,ATSC2dv,ATSC3dv,ATSC4dv,ATSC5dv,ATSC6dv,ATSC7dv,ATSC8dv,ATSC0d,ATSC1d,ATSC2d,ATSC3d,ATSC4d,ATSC5d,ATSC6d,ATSC7d,ATSC8d,ATSC0s,ATSC1s,ATSC2s,ATSC3s,ATSC4s,ATSC5s,ATSC6s,ATSC7s,ATSC8s,ATSC0Z,ATSC1Z,ATSC2Z,ATSC3Z,ATSC4Z,ATSC5Z,ATSC6Z,ATSC7Z,ATSC8Z,ATSC0m,ATSC1m,ATSC2m,ATSC3m,ATSC4m,ATSC5m,ATSC6m,ATSC7m,ATSC8m,ATSC0v,ATSC1v,ATSC2v,ATSC3v,ATSC4v,ATSC5v,ATSC6v,ATSC7v,ATSC8v,ATSC0se,ATSC1se,ATSC2se,ATSC3se,ATSC4se,ATSC5se,ATSC6se,ATSC7se,ATSC8se,ATSC0pe,ATSC1pe,ATSC2pe,ATSC3pe,ATSC4pe,ATSC5pe,ATSC6pe,ATSC7pe,ATSC8pe,ATSC0are,ATSC1are,ATSC2are,ATSC3are,ATSC4are,ATSC5are,ATSC6are,ATSC7are,ATSC8are,ATSC0p,ATSC1p,ATSC2p,ATSC3p,ATSC4p,ATSC5p,ATSC6p,ATSC7p,ATSC8p,ATSC0i,ATSC1i,ATSC2i,ATSC3i,ATSC4i,ATSC5i,ATSC6i,ATSC7i,ATSC8i,AATSC0c,AATSC1c,AATSC2c,AATSC3c,AATSC4c,AATSC5c,AATSC6c,AATSC7c,AATSC8c,AATSC0dv,AATSC1dv,AATSC2dv,AATSC3dv,AATSC4dv,AATSC5dv,AATSC6dv,AATSC7dv,AATSC8dv,AATSC0d,AATSC1d,AATSC2d,AATSC3d,AATSC4d,AATSC5d,AATSC6d,AATSC7d,AATSC8d,AATSC0s,AATSC1s,AATSC2s,AATSC3s,AATSC4s,AATSC5s,AATSC6s,AATSC7s,AATSC8s,AATSC0Z,AATSC1Z,AATSC2Z,AATSC3Z,AATSC4Z,AATSC5Z,AATSC6Z,AATSC7Z,AATSC8Z,AATSC0m,AATSC1m,AATSC2m,AATSC3m,AATSC4m,AATSC5m,AATSC6m,AATSC7m,AATSC8m,AATSC0v,AATSC1v,AATSC2v,AATSC3v,AATSC4v,AATSC5v,AATSC6v,AATSC7v,AATSC8v,AATSC0se,AATSC1se,AATSC2se,AATSC3se,AATSC4se,AATSC5se,AATSC6se,AATSC7se,AATSC8se,AATSC0pe,AATSC1pe,AATSC2pe,AATSC3pe,AATSC4pe,AATSC5pe,AATSC6pe,AATSC7pe,AATSC8pe,AATSC0are,AATSC1are,AATSC2are,AATSC3are,AATSC4are,AATSC5are,AATSC6are,AATSC7are,AATSC8are,AATSC0p,AATSC1p,AATSC2p,AATSC3p,AATSC4p,AATSC5p,AATSC6p,AATSC7p,AATSC8p,AATSC0i,AATSC1i,AATSC2i,AATSC3i,AATSC4i,AATSC5i,AATSC6i,AATSC7i,AATSC8i,MATS1c,MATS2c,MATS3c,MATS4c,MATS5c,MATS6c,MATS7c,MATS8c,MATS1dv,MATS2dv,MATS3dv,MATS4dv,MATS5dv,MATS6dv,MATS7dv,MATS8dv,MATS1d,MATS2d,MATS3d,MATS4d,MATS5d,MATS6d,MATS7d,MATS8d,MATS1s,MATS2s,MATS3s,MATS4s,MATS5s,MATS6s,MATS7s,MATS8s,MATS1Z,MATS2Z,MATS3Z,MATS4Z,MATS5Z,MATS6Z,MATS7Z,MATS8Z,MATS1m,MATS2m,MATS3m,MATS4m,MATS5m,MATS6m,MATS7m,MATS8m,MATS1v,MATS2v,MATS3v,MATS4v,MATS5v,MATS6v,MATS7v,MATS8v,MATS1se,MATS2se,MATS3se,MATS4se,MATS5se,MATS6se,MATS7se,MATS8se,MATS1pe,MATS2pe,MATS3pe,MATS4pe,MATS5pe,MATS6pe,MATS7pe,MATS8pe,MATS1are,MATS2are,MATS3are,MATS4are,MATS5are,MATS6are,MATS7are,MATS8are,MATS1p,MATS2p,MATS3p,MATS4p,MATS5p,MATS6p,MATS7p,MATS8p,MATS1i,MATS2i,MATS3i,MATS4i,MATS5i,MATS6i,MATS7i,MATS8i,GATS1c,GATS2c,GATS3c,GATS4c,GATS5c,GATS6c,GATS7c,GATS8c,GATS1dv,GATS2dv,GATS3dv,GATS4dv,GATS5dv,GATS6dv,GATS7dv,GATS8dv,GATS1d,GATS2d,GATS3d,GATS4d,GATS5d,GATS6d,GATS7d,GATS8d,GATS1s,GATS2s,GATS3s,GATS4s,GATS5s,GATS6s,GATS7s,GATS8s,GATS1Z,GATS2Z,GATS3Z,GATS4Z,GATS5Z,GATS6Z,GATS7Z,GATS8Z,GATS1m,GATS2m,GATS3m,GATS4m,GATS5m,GATS6m,GATS7m,GATS8m,GATS1v,GATS2v,GATS3v,GATS4v,GATS5v,GATS6v,GATS7v,GATS8v,GATS1se,GATS2se,GATS3se,GATS4se,GATS5se,GATS6se,GATS7se,GATS8se,GATS1pe,GATS2pe,GATS3pe,GATS4pe,GATS5pe,GATS6pe,GATS7pe,GATS8pe,GATS1are,GATS2are,GATS3are,GATS4are,GATS5are,GATS6are,GATS7are,GATS8are,GATS1p,GATS2p,GATS3p,GATS4p,GATS5p,GATS6p,GATS7p,GATS8p,GATS1i,GATS2i,GATS3i,GATS4i,GATS5i,GATS6i,GATS7i,GATS8i,BCUTc-1h,BCUTc-1l,BCUTdv-1h,BCUTdv-1l,BCUTd-1h,BCUTd-1l,BCUTs-1h,BCUTs-1l,BCUTZ-1h,BCUTZ-1l,BCUTm-1h,BCUTm-1l,BCUTv-1h,BCUTv-1l,BCUTse-1h,BCUTse-1l,BCUTpe-1h,BCUTpe-1l,BCUTare-1h,BCUTare-1l,BCUTp-1h,BCUTp-1l,BCUTi-1h,BCUTi-1l,BalabanJ,SpAbs_DzZ,SpMax_DzZ,SpDiam_DzZ,SpAD_DzZ,SpMAD_DzZ,LogEE_DzZ,SM1_DzZ,VE1_DzZ,VE2_DzZ,VE3_DzZ,VR1_DzZ,VR2_DzZ,VR3_DzZ,SpAbs_Dzm,SpMax_Dzm,SpDiam_Dzm,SpAD_Dzm,SpMAD_Dzm,LogEE_Dzm,SM1_Dzm,VE1_Dzm,VE2_Dzm,VE3_Dzm,VR1_Dzm,VR2_Dzm,VR3_Dzm,SpAbs_Dzv,SpMax_Dzv,SpDiam_Dzv,SpAD_Dzv,SpMAD_Dzv,LogEE_Dzv,SM1_Dzv,VE1_Dzv,VE2_Dzv,VE3_Dzv,VR1_Dzv,VR2_Dzv,VR3_Dzv,SpAbs_Dzse,SpMax_Dzse,SpDiam_Dzse,SpAD_Dzse,SpMAD_Dzse,LogEE_Dzse,SM1_Dzse,VE1_Dzse,VE2_Dzse,VE3_Dzse,VR1_Dzse,VR2_Dzse,VR3_Dzse,SpAbs_Dzpe,SpMax_Dzpe,SpDiam_Dzpe,SpAD_Dzpe,SpMAD_Dzpe,LogEE_Dzpe,SM1_Dzpe,VE1_Dzpe,VE2_Dzpe,VE3_Dzpe,VR1_Dzpe,VR2_Dzpe,VR3_Dzpe,SpAbs_Dzare,SpMax_Dzare,SpDiam_Dzare,SpAD_Dzare,SpMAD_Dzare,LogEE_Dzare,SM1_Dzare,VE1_Dzare,VE2_Dzare,VE3_Dzare,VR1_Dzare,VR2_Dzare,VR3_Dzare,SpAbs_Dzp,SpMax_Dzp,SpDiam_Dzp,SpAD_Dzp,SpMAD_Dzp,LogEE_Dzp,SM1_Dzp,VE1_Dzp,VE2_Dzp,VE3_Dzp,VR1_Dzp,VR2_Dzp,VR3_Dzp,SpAbs_Dzi,SpMax_Dzi,SpDiam_Dzi,SpAD_Dzi,SpMAD_Dzi,LogEE_Dzi,SM1_Dzi,VE1_Dzi,VE2_Dzi,VE3_Dzi,VR1_Dzi,VR2_Dzi,VR3_Dzi,BertzCT,nBonds,nBondsO,nBondsS,nBondsD,nBondsT,nBondsA,nBondsM,nBondsKS,nBondsKD,RNCG,RPCG,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,HybRatio,FCSP3,Xch-3d,Xch-4d,Xch-5d,Xch-6d,Xch-7d,Xch-3dv,Xch-4dv,Xch-5dv,Xch-6dv,Xch-7dv,Xc-3d,Xc-4d,Xc-5d,Xc-6d,Xc-3dv,Xc-4dv,Xc-5dv,Xc-6dv,Xpc-4d,Xpc-5d,Xpc-6d,Xpc-4dv,Xpc-5dv,Xpc-6dv,Xp-0d,Xp-1d,Xp-2d,Xp-3d,Xp-4d,Xp-5d,Xp-6d,Xp-7d,AXp-0d,AXp-1d,AXp-2d,AXp-3d,AXp-4d,AXp-5d,AXp-6d,AXp-7d,Xp-0dv,Xp-1dv,Xp-2dv,Xp-3dv,Xp-4dv,Xp-5dv,Xp-6dv,Xp-7dv,AXp-0dv,AXp-1dv,AXp-2dv,AXp-3dv,AXp-4dv,AXp-5dv,AXp-6dv,AXp-7dv,SZ,Sm,Sv,Sse,Spe,Sare,Sp,Si,MZ,Mm,Mv,Mse,Mpe,Mare,Mp,Mi,SpAbs_Dt,SpMax_Dt,SpDiam_Dt,SpAD_Dt,SpMAD_Dt,LogEE_Dt,SM1_Dt,VE1_Dt,VE2_Dt,VE3_Dt,VR1_Dt,VR2_Dt,VR3_Dt,DetourIndex,SpAbs_D,SpMax_D,SpDiam_D,SpAD_D,SpMAD_D,LogEE_D,VE1_D,VE2_D,VE3_D,VR1_D,VR2_D,VR3_D,NsLi,NssBe,NssssBe,NssBH,NsssB,NssssB,NsCH3,NdCH2,NssCH2,NtCH,NdsCH,NaaCH,NsssCH,NddC,NtsC,NdssC,NaasC,NaaaC,NssssC,NsNH3,NsNH2,NssNH2,NdNH,NssNH,NaaNH,NtN,NsssNH,NdsN,NaaN,NsssN,NddsN,NaasN,NssssN,NsOH,NdO,NssO,NaaO,NsF,NsSiH3,NssSiH2,NsssSiH,NssssSi,NsPH2,NssPH,NsssP,NdsssP,NsssssP,NsSH,NdS,NssS,NaaS,NdssS,NddssS,NsCl,NsGeH3,NssGeH2,NsssGeH,NssssGe,NsAsH2,NssAsH,NsssAs,NsssdAs,NsssssAs,NsSeH,NdSe,NssSe,NaaSe,NdssSe,NddssSe,NsBr,NsSnH3,NssSnH2,NsssSnH,NssssSn,NsI,NsPbH3,NssPbH2,NsssPbH,NssssPb,SsLi,SssBe,SssssBe,SssBH,SsssB,SssssB,SsCH3,SdCH2,SssCH2,StCH,SdsCH,SaaCH,SsssCH,SddC,StsC,SdssC,SaasC,SaaaC,SssssC,SsNH3,SsNH2,SssNH2,SdNH,SssNH,SaaNH,StN,SsssNH,SdsN,SaaN,SsssN,SddsN,SaasN,SssssN,SsOH,SdO,SssO,SaaO,SsF,SsSiH3,SssSiH2,SsssSiH,SssssSi,SsPH2,SssPH,SsssP,SdsssP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SsCl,SsGeH3,SssGeH2,SsssGeH,SssssGe,SsAsH2,SssAsH,SsssAs,SsssdAs,SsssssAs,SsSeH,SdSe,SssSe,SaaSe,SdssSe,SddssSe,SsBr,SsSnH3,SssSnH2,SsssSnH,SssssSn,SsI,SsPbH3,SssPbH2,SsssPbH,SssssPb,MAXsLi,MAXssBe,MAXssssBe,MAXssBH,MAXsssB,MAXssssB,MAXsCH3,MAXdCH2,MAXssCH2,MAXtCH,MAXdsCH,MAXaaCH,MAXsssCH,MAXddC,MAXtsC,MAXdssC,MAXaasC,MAXaaaC,MAXssssC,MAXsNH3,MAXsNH2,MAXssNH2,MAXdNH,MAXssNH,MAXaaNH,MAXtN,MAXsssNH,MAXdsN,MAXaaN,MAXsssN,MAXddsN,MAXaasN,MAXssssN,MAXsOH,MAXdO,MAXssO,MAXaaO,MAXsF,MAXsSiH3,MAXssSiH2,MAXsssSiH,MAXssssSi,MAXsPH2,MAXssPH,MAXsssP,MAXdsssP,MAXsssssP,MAXsSH,MAXdS,MAXssS,MAXaaS,MAXdssS,MAXddssS,MAXsCl,MAXsGeH3,MAXssGeH2,MAXsssGeH,MAXssssGe,MAXsAsH2,MAXssAsH,MAXsssAs,MAXsssdAs,MAXsssssAs,MAXsSeH,MAXdSe,MAXssSe,MAXaaSe,MAXdssSe,MAXddssSe,MAXsBr,MAXsSnH3,MAXssSnH2,MAXsssSnH,MAXssssSn,MAXsI,MAXsPbH3,MAXssPbH2,MAXsssPbH,MAXssssPb,MINsLi,MINssBe,MINssssBe,MINssBH,MINsssB,MINssssB,MINsCH3,MINdCH2,MINssCH2,MINtCH,MINdsCH,MINaaCH,MINsssCH,MINddC,MINtsC,MINdssC,MINaasC,MINaaaC,MINssssC,MINsNH3,MINsNH2,MINssNH2,MINdNH,MINssNH,MINaaNH,MINtN,MINsssNH,MINdsN,MINaaN,MINsssN,MINddsN,MINaasN,MINssssN,MINsOH,MINdO,MINssO,MINaaO,MINsF,MINsSiH3,MINssSiH2,MINsssSiH,MINssssSi,MINsPH2,MINssPH,MINsssP,MINdsssP,MINsssssP,MINsSH,MINdS,MINssS,MINaaS,MINdssS,MINddssS,MINsCl,MINsGeH3,MINssGeH2,MINsssGeH,MINssssGe,MINsAsH2,MINssAsH,MINsssAs,MINsssdAs,MINsssssAs,MINsSeH,MINdSe,MINssSe,MINaaSe,MINdssSe,MINddssSe,MINsBr,MINsSnH3,MINssSnH2,MINsssSnH,MINssssSn,MINsI,MINsPbH3,MINssPbH2,MINsssPbH,MINssssPb,ECIndex,ETA_alpha,AETA_alpha,ETA_shape_p,ETA_shape_y,ETA_shape_x,ETA_beta,AETA_beta,ETA_beta_s,AETA_beta_s,ETA_beta_ns,AETA_beta_ns,ETA_beta_ns_d,AETA_beta_ns_d,ETA_eta,AETA_eta,ETA_eta_L,AETA_eta_L,ETA_eta_R,AETA_eta_R,ETA_eta_RL,AETA_eta_RL,ETA_eta_F,AETA_eta_F,ETA_eta_FL,AETA_eta_FL,ETA_eta_B,AETA_eta_B,ETA_eta_BR,AETA_eta_BR,ETA_dAlpha_A,ETA_dAlpha_B,ETA_epsilon_1,ETA_epsilon_2,ETA_epsilon_3,ETA_epsilon_4,ETA_epsilon_5,ETA_dEpsilon_A,ETA_dEpsilon_B,ETA_dEpsilon_C,ETA_dEpsilon_D,ETA_dBeta,AETA_dBeta,ETA_psi_1,ETA_dPsi_A,ETA_dPsi_B,fragCpx,fMF,nHBAcc,nHBDon,IC0,IC1,IC2,IC3,IC4,IC5,TIC0,TIC1,TIC2,TIC3,TIC4,TIC5,SIC0,SIC1,SIC2,SIC3,SIC4,SIC5,BIC0,BIC1,BIC2,BIC3,BIC4,BIC5,CIC0,CIC1,CIC2,CIC3,CIC4,CIC5,MIC0,MIC1,MIC2,MIC3,MIC4,MIC5,ZMIC0,ZMIC1,ZMIC2,ZMIC3,ZMIC4,ZMIC5,Kier1,Kier2,Kier3,Lipinski,GhoseFilter,FilterItLogS,VMcGowan,L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63,246","(1s,2r,19r,22r,34s,37r,40r,52s)-5,32-dichloro-64-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanoylamino)oxan-2-yl]oxy-n-[3-(dimethylamino)propyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxamide",CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O,17748716.0|,-1.48,"InChI=1S/C88H102Cl2N10O27/c1-39(2)13-10-8-6-7-9-11-14-63(107)94-72-76(111)74(109)61(37-101)125-87(72)127-79-59-31-44-32-60(79)123-56-24-19-43(29-51(56)89)73(108)71-86(120)98-69(81(115)92-25-12-26-100(4)5)49-33-45(103)34-58(124-88-78(113)77(112)75(110)62(38-102)126-88)64(49)48-28-41(17-22-53(48)104)67(83(117)99-71)95-84(118)68(44)96-85(119)70-50-35-47(36-55(106)65(50)90)122-57-30-42(18-23-54(57)105)66(91-3)82(116)93-52(80(114)97-70)27-40-15-20-46(121-59)21-16-40/h15-24,28-36,39,52,61-62,66-78,87-88,91,101-106,108-113H,6-14,25-27,37-38H2,1-5H3,(H,92,115)(H,93,116)(H,94,107)(H,95,118)(H,96,119)(H,97,114)(H,98,120)(H,99,117)/t52-,61-,62-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,87+,88+/m1/s1",R20|,testing,,99.6191141140823,59.72025567881459,0,2,162.8870362076019,2.522598677318749,5.045197354637498,162.8870362076019,1.282575088248833,5.768181487463401,7.460654813763396,0.0587453134941999,4.551245180471958,156758.4922672507,1234.318836750005,14.50406362763573,42,42,229,127,0,17,39,102,0,88,10,27,0,0,0,2,0,0,2,1909.20987654321,1804.222222222222,2712.666666666667,3576.0,4059.111111111111,4989.222222222223,5628.555555555556,6211.888888888889,6426.666666666667,784,1012,1630,2043,2333,2659,3070,3441,3629,1323.010592897424,812.6522633744855,1401.475308641975,2269.87962962963,2640.389917695473,3262.215020576132,3482.68621399177,4028.4670781893,4582.732510288066,6066,6315,9814,12927,14352,17073,19478,22212,23993,24185.382693,24049.082601,36848.475118,47866.337149,52811.543182,63626.72517899999,72574.832927,82763.094856,88754.86708499998,49723.66391297656,63746.92390113797,96832.97541368502,122401.7290718704,137925.3878429875,158668.1497186029,183778.6758685048,209229.1280772913,223669.0478611789,1835.512678,1927.436112,3394.417568,5023.929486,5942.530148,6505.686887999999,7323.319329999999,8250.985686,9200.027506,1497.7944,1615.779,2810.956,4113.665799999999,4834.2993,5328.9323,6010.633100000001,6777.7893,7536.455600000001,1484.6968,1584.011,2765.704,4065.5573,4780.814,5270.1451,5939.4815,6691.1961,7441.6702,329.745024294598,423.301115642,658.100493606621,844.115124615863,952.585889893407,1078.864761014068,1249.33514846037,1421.744112681823,1537.879963898256,37475.4080427947,35743.5818832534,65590.34482683602,99673.34326453916,120345.0920271755,129351.8539086536,144856.6291242868,162026.2421781437,181393.5109948426,8.33716103293978,7.486399262332872,6.352849336455894,5.70334928229665,5.441167709264224,6.1747799779978,6.185225885225885,6.060379403794038,5.63248612328367,3.423580786026201,4.199170124481328,3.817330210772834,3.258373205741627,3.127345844504021,3.290841584158416,3.373626373626374,3.357073170731707,3.180543382997371,5.777338833613205,3.372001092840189,3.282143579957788,3.620222694784097,3.539396672514039,4.037394827445707,3.827127707683264,3.930211783599317,4.016417625142915,26.48908296943232,26.20331950207469,22.98360655737705,20.61722488038277,19.23860589812332,21.1299504950495,21.4043956043956,21.67024390243902,21.02804557405785,105.613024860262,99.78872448547718,86.29619465573771,76.34184553269537,70.79295332707774,78.74594700371286,79.75256365604395,80.74448278634146,77.7869124320771,217.133903550116,264.5100576810704,226.7751180648361,195.218068695168,184.8865788779994,196.3714724240135,201.9545888664888,204.1259786119915,196.028963944942,8.015339205240172,7.997660215767635,7.949455662763466,8.012646708133971,7.965858107238605,8.051592683168316,8.047603659340659,8.049742132682926,8.063126648553899,6.54058689956332,6.704477178423237,6.583035128805621,6.560870494417861,6.480293967828418,6.595213242574257,6.605091318681319,6.612477365853659,6.605131989482911,6.483392139737992,6.572659751037344,6.477058548009368,6.484142424242424,6.408597855227883,6.522456806930693,6.526902747252747,6.527996195121951,6.522059772129711,1.439934603906542,1.756436164489627,1.541218954582251,1.346276115814774,1.276924785379902,1.335228664621371,1.372895767538868,1.387067427006656,1.347835200611968,163.648070055872,148.3136177728357,153.6073649340422,158.9686495447196,161.3204986959457,160.0889281047693,159.1831089277877,158.0743826128231,158.977660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+B3DB_regression_extended_106,"methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate","methyl (1s,6r)-6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate",COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)C[C@H]1C,10088796.0|,-0.17,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3/t9-,14+/m1/s1",R8|,testing,,18.36127445312126,15.17224933839499,0,0,28.32171888019262,2.395019315956073,4.790038631912145,28.32171888019262,1.180071620008026,4.084727519473808,4.135418729054919,0.1723091137106216,2.295057325286662,189.9413426888147,7.914222612033946,6.122184039159277,6,6,40,24,0,0,8,16,0,16,1,4,0,0,3,0,0,0,3,472.0,382.0,658.0,503.0,522.0,404.0,385.0,313.0,327.0,138,166,253,278,280,236,213,191,158,386.0069444444445,156.2638888888889,484.1111111111112,314.0555555555555,468.9722222222222,418.9305555555556,341.5277777777778,277.7638888888889,258.1111111111111,1140,1135,1844,1759,1934,1606,1413,1129,1139,4627.368985449311,4389.4526205056,7175.777496839711,6475.149662505601,7182.494371011199,5672.4381255648,5146.2543696496,3990.1635540592,4296.9422880112,8913.619637009713,11017.1302873836,15813.9984790061,17947.48543116143,17713.87997281103,15987.06203202252,13861.95616114206,11681.83816565324,9921.00296933532,339.75218,331.307304,597.139272,705.189104,825.030368,778.95352,669.8677720000001,631.1852040000001,461.9119720000001,285.5772,280.456,504.4499,580.1379999999999,673.5074,640.4815,546.1023,507.328,379.5191,286.2949,275.354,502.16,572.64,668.653,638.62,542.191,504.765,376.992,56.449769477584,70.98184695,103.842435041943,123.139093504792,120.321007568678,107.554470129943,99.484203913433,83.47556835952699,64.884673620188,6851.099215367984,6105.534818829801,11469.73297814319,13996.86456156389,16862.22868122353,15715.22561949995,14081.24019877918,13586.09451688278,9415.16298182479,11.8,9.317073170731708,9.267605633802816,5.651685393258427,5.067961165048544,4.344086021505376,4.529411764705882,3.9125,5.736842105263158,3.45,4.048780487804878,3.563380281690141,3.123595505617978,2.718446601941748,2.537634408602151,2.505882352941176,2.3875,2.771929824561404,9.65017361111111,3.811314363143632,6.818466353677621,3.528714107365793,4.553128371089536,4.50462962962963,4.01797385620915,3.472048611111112,4.528265107212476,28.5,27.68292682926829,25.97183098591549,19.76404494382022,18.77669902912621,17.26881720430108,16.62352941176471,14.1125,19.98245614035088,115.6842246362328,107.0598200123317,101.0672886878832,72.75449058995056,69.73295505836116,60.99395833940645,60.54416905470117,49.87704442574,75.38495242124912,222.8404909252428,268.7104948142341,222.7323729437478,201.6571396759711,171.9794172117576,171.9038928174465,163.0818371899067,146.0229770706655,174.0526836725495,8.4938045,8.080665951219514,8.41041228169014,7.923473078651686,8.010003572815533,8.375844301075269,7.880797317647059,7.889815050000001,8.103718807017545,7.13943,6.84039024390244,7.104928169014085,6.518404494382022,6.538906796116504,6.886897849462366,6.424732941176471,6.341600000000001,6.658229824561404,7.157372499999999,6.715951219512196,7.072676056338028,6.434157303370786,6.491776699029127,6.866881720430108,6.378717647058824,6.3095625,6.613894736842106,1.4112442369396,1.731264559756098,1.462569507633,1.383585320278562,1.168165122026,1.156499678816592,1.170402398981565,1.043444604494087,1.138327607371719,171.2774803841996,148.9154833860927,161.5455349034253,157.2681411411673,163.7109580701313,168.9809206397844,165.6616493974022,169.8261814610347,165.1782979267507,1.292273060641635,-0.8413500469157709,0.3480977087523512,-0.505644598812105,0.7409439091680482,-0.750869204754453,0.6629733718125874,-0.3986492001374683,0.3199929024066863,231.9,64.60249999999999,111.5275,-4.027499999999996,1.007500000000009,-194.1675,64.66250000000001,23.9,27.24250000000001,29.1,3.722500000000003,0.7975000000000037,-10.9975,-8.832500000000001,-0.8575000000000013,3.862499999999998,4.549999999999997,-1.9675,177.8428819444445,-13.99815538194444,146.2247178819445,-14.37315538194444,41.54676649305556,-122.3197699652778,11.86338975694444,-34.00694444444444,9.716254340277777,347.9,6.702499999999987,130.5274999999999,-74.1775,146.6575,-330.4175,47.96250000000002,47.65,100.5925,1680.958807543252,30.8238723600512,646.365094489109,-345.0533274284386,705.8559058357037,-1546.977339111928,220.8938488389593,225.5698025687021,488.9932358765765,1815.825818456206,-30.09314351257632,111.6990667313056,-525.5719105003691,72.77231562232274,-527.6320558908205,-361.0878523659519,559.4832812561251,17.93651591333654,7.872491899999999,-0.4155435974999982,7.3900340775,-1.102852877499993,1.453112157500006,-6.459213567500001,2.116812212500007,-1.592051999999993,0.1114589425000019,11.31551,-0.3558677500000003,10.13863475,-1.413829749999999,3.081061749999998,-10.00496075,3.267611250000001,-1.7084,1.183818249999998,12.92277749999999,-0.5166919375000004,12.0711274375,-1.610729937500004,3.006782937499993,-10.92897268749999,3.815622812499993,-2.216502500000004,0.8073070624999976,9.4308604159504,-0.7697844642591593,2.38518200032944,-2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+B3DB_regression_extended_512,2-oxo-4-[3-(trifluoromethoxy)anilino]-6-methyl-3-cyclohexene-1-carboxylic acid methyl ester,methyl 6-methyl-2-oxo-4-[3-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate,COC(=O)C1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)CC1C,15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|15186911.0|,-0.17,"InChI=1S/C16H16F3NO4/c1-9-6-11(8-13(21)14(9)15(22)23-2)20-10-4-3-5-12(7-10)24-16(17,18)19/h3-5,7-9,14,20H,6H2,1-2H3",R2|R2|R4|R25|R27|R40|R46|R47|,testing,,18.36127445312126,15.17224933839499,0,0,28.32171888019262,2.395019315956073,4.790038631912145,28.32171888019262,1.180071620008026,4.084727519473808,4.135418729054919,0.1723091137106216,2.295057325286662,189.9413426888147,7.914222612033946,6.122184039159277,6,6,40,24,0,0,8,16,0,16,1,4,0,0,3,0,0,0,3,472.0,382.0,658.0,503.0,522.0,404.0,385.0,313.0,327.0,138,166,253,278,280,236,213,191,158,386.0069444444445,156.2638888888889,484.1111111111112,314.0555555555555,468.9722222222222,418.9305555555556,341.5277777777778,277.7638888888889,258.1111111111111,1140,1135,1844,1759,1934,1606,1413,1129,1139,4627.368985449311,4389.4526205056,7175.777496839711,6475.149662505601,7182.494371011199,5672.4381255648,5146.2543696496,3990.1635540592,4296.9422880112,8913.619637009713,11017.1302873836,15813.9984790061,17947.48543116143,17713.87997281103,15987.06203202252,13861.95616114206,11681.83816565324,9921.00296933532,339.75218,331.307304,597.139272,705.189104,825.030368,778.95352,669.8677720000001,631.1852040000001,461.9119720000001,285.5772,280.456,504.4499,580.1379999999999,673.5074,640.4815,546.1023,507.328,379.5191,286.2949,275.354,502.16,572.64,668.653,638.62,542.191,504.765,376.992,56.449769477584,70.98184695,103.842435041943,123.139093504792,120.321007568678,107.554470129943,99.484203913433,83.47556835952699,64.884673620188,6851.099215367984,6105.534818829801,11469.73297814319,13996.86456156389,16862.22868122353,15715.22561949995,14081.24019877918,13586.09451688278,9415.16298182479,11.8,9.317073170731708,9.267605633802816,5.651685393258427,5.067961165048544,4.344086021505376,4.529411764705882,3.9125,5.736842105263158,3.45,4.048780487804878,3.563380281690141,3.123595505617978,2.718446601941748,2.537634408602151,2.505882352941176,2.3875,2.771929824561404,9.65017361111111,3.811314363143632,6.818466353677621,3.528714107365793,4.553128371089536,4.50462962962963,4.01797385620915,3.472048611111112,4.528265107212476,28.5,27.68292682926829,25.97183098591549,19.76404494382022,18.77669902912621,17.26881720430108,16.62352941176471,14.1125,19.98245614035088,115.6842246362328,107.0598200123317,101.0672886878832,72.75449058995056,69.73295505836116,60.99395833940645,60.54416905470117,49.87704442574,75.38495242124912,222.8404909252428,268.7104948142341,222.7323729437478,201.6571396759711,171.9794172117576,171.9038928174465,163.0818371899067,146.0229770706655,174.0526836725495,8.4938045,8.080665951219514,8.41041228169014,7.923473078651686,8.010003572815533,8.375844301075269,7.880797317647059,7.889815050000001,8.103718807017545,7.13943,6.84039024390244,7.104928169014085,6.518404494382022,6.538906796116504,6.886897849462366,6.424732941176471,6.341600000000001,6.658229824561404,7.157372499999999,6.715951219512196,7.072676056338028,6.434157303370786,6.491776699029127,6.866881720430108,6.378717647058824,6.3095625,6.613894736842106,1.4112442369396,1.731264559756098,1.462569507633,1.383585320278562,1.168165122026,1.156499678816592,1.170402398981565,1.043444604494087,1.138327607371719,171.2774803841996,148.9154833860927,161.5455349034253,157.2681411411673,163.7109580701313,168.9809206397844,165.6616493974022,169.8261814610347,165.1782979267507,1.292273060641635,-0.8413500469157709,0.3480977087523512,-0.505644598812105,0.7409439091680482,-0.750869204754453,0.6629733718125874,-0.3986492001374683,0.3199929024066863,231.9,64.60249999999999,111.5275,-4.027499999999996,1.007500000000009,-194.1675,64.66250000000001,23.9,27.24250000000001,29.1,3.722500000000003,0.7975000000000037,-10.9975,-8.832500000000001,-0.8575000000000013,3.862499999999998,4.549999999999997,-1.9675,177.8428819444445,-13.99815538194444,146.2247178819445,-14.37315538194444,41.54676649305556,-122.3197699652778,11.86338975694444,-34.00694444444444,9.716254340277777,347.9,6.702499999999987,130.5274999999999,-74.1775,146.6575,-330.4175,47.96250000000002,47.65,100.5925,1680.958807543252,30.8238723600512,646.365094489109,-345.0533274284386,705.8559058357037,-1546.977339111928,220.8938488389593,225.5698025687021,488.9932358765765,1815.825818456206,-30.09314351257632,111.6990667313056,-525.5719105003691,72.77231562232274,-527.6320558908205,-361.0878523659519,559.4832812561251,17.93651591333654,7.872491899999999,-0.4155435974999982,7.3900340775,-1.102852877499993,1.453112157500006,-6.459213567500001,2.116812212500007,-1.592051999999993,0.1114589425000019,11.31551,-0.3558677500000003,10.13863475,-1.413829749999999,3.081061749999998,-10.00496075,3.267611250000001,-1.7084,1.183818249999998,12.92277749999999,-0.5166919375000004,12.0711274375,-1.610729937500004,3.006782937499993,-10.92897268749999,3.815622812499993,-2.216502500000004,0.8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mesylate,"n-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide",Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|4451.0|,-0.93,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)",R2|R2|R40|R25|R27|R47|R27|R4|,testing,,31.14621565588193,24.13238808558953,0,1,50.40900113021806,2.439974766095929,4.879949532191858,50.40900113021806,1.260225028255452,4.60557697388728,4.734498292385155,0.1183624573096288,2.941170124886442,848.4395041215826,21.21098760303956,8.129693145811707,12,12,85,40,0,0,8,45,0,32,3,4,1,0,0,0,0,0,0,444.4444444444445,432.0,581.0,625.6666666666667,588.3333333333333,635.0,659.0,673.3333333333333,667.3333333333334,253,321,543,642,683,660,683,732,760,325.0381515775034,237.5385802469136,399.391975308642,579.8271604938273,662.7052469135803,748.3395061728395,673.587962962963,728.070987654321,814.6466049382716,1856,2034,3088,3660,3695,3688,3838,4283,4395,7302.478503000002,7601.274148999999,11290.82337,12812.328819,12812.025653,12809.090347,13550.654276,14929.670093,15197.790201,17143.59221965953,22211.13411308904,33590.698731089,40396.17778757421,40103.08063350548,38934.77952387872,41901.89995689829,46734.11745049973,47427.96801179038,636.3830130000001,671.3088720000001,1219.775038,1772.517652,2107.261672,1991.692262,1933.660256,2212.126152,2456.416384,507.5955999999999,556.107,991.9217,1424.4341,1662.9083,1585.3827,1548.2968,1760.9722,1936.8132,501.0283,542.8330000000001,972.225,1402.2377,1642.2599,1569.5568,1528.868,1735.1909,1912.6038,123.865196718205,159.761157282,251.17398960298,314.651658466564,319.93556823241,299.560007129732,321.325294849544,370.703322208883,379.5302044925981,13861.56887481131,12839.8011916098,24787.07165522559,37202.4627180825,46325.76165100739,42767.5492433522,41253.7184474744,47173.03193201201,53585.97154642106,5.228758169934641,4.909090909090909,3.58641975308642,2.662411347517731,2.078916372202591,2.442307692307693,2.584313725490196,2.282485875706215,2.034552845528455,2.976470588235294,3.647727272727273,3.351851851851852,2.731914893617021,2.413427561837456,2.538461538461538,2.678431372549019,2.48135593220339,2.317073170731707,3.823978253852981,2.699302048260381,2.465382563633593,2.467349619122669,2.341714653404877,2.878228869895537,2.641521423384169,2.468037246285834,2.483678673592292,21.83529411764706,23.11363636363636,19.06172839506173,15.57446808510638,13.0565371024735,14.18461538461538,15.05098039215686,14.51864406779661,13.39939024390244,85.91151180000003,86.37811532954544,69.69644055555557,54.52054816595745,45.27217545229681,49.26573210384615,53.13982069019607,50.60905116271186,46.33472622256097,201.6893202312886,252.3992512851028,207.349992167216,171.8986288832945,141.7069987049664,149.7491520149182,164.3211763015619,158.4207371203381,144.5974634505804,7.486858976470589,7.628509909090909,7.529475543209877,7.542628306382979,7.4461543180212,7.660354853846153,7.582981396078432,7.498732718644067,7.489074341463413,5.97171294117647,6.319397727272727,6.122973456790123,6.061421702127659,5.876001060070671,6.097625769230769,6.071752156862745,5.969397288135593,5.904918292682926,5.894450588235294,6.168556818181819,6.001388888888889,5.966968936170212,5.80303851590106,6.036756923076922,5.995560784313725,5.882003050847458,5.831109146341463,1.45723760844947,1.815467696386364,1.550456725944321,1.338943227517293,1.130514375379541,1.152153873575892,1.260099195488408,1.256621431216553,1.157104281989628,163.077280880133,145.9068317228387,153.0066151557135,158.3083519918405,163.6952708516162,164.4905740128931,161.7792880293114,159.9085828203797,163.3718644707959,1.352865037670139,-0.7858833326106605,0.0745310836177828,0.2395084364636261,-0.334285811616206,0.2164566346611539,-0.0857152674460076,0.0722524676677557,-0.0768983883496907,267.4196078431372,77.94466743560167,17.38981930026912,-11.5208765859285,16.95850826605152,-68.45866974240676,-41.88366013071897,5.245674740484424,17.46316032295271,51.10588235294117,15.26685121107266,-12.33121107266437,-6.563321799307961,0.4945328719723196,1.464359861591694,-12.07058823529412,-8.308650519031147,5.60318339100346,118.2919147906076,-8.438381225644456,17.28642595915152,-6.110849993592208,-0.2316338208001651,-10.5987306045633,3.644667352537726,-11.80224397311575,-11.87947053839691,754.3999999999999,35.27999999999999,53.92,-199.2,173.48,-45.20000000000002,32.8,-65.79999999999998,99.48,3509.721461576471,166.8294260149483,254.8557699130798,-966.7172646996536,809.349460398339,-202.5136564221453,135.8843256235295,-327.6965788477506,473.9763848931487,4431.168688847376,219.3483480662036,46.9953212365921,-1716.793865138881,385.6863820101478,259.6141966968805,166.2232637041188,-1082.778804604233,918.2101393956214,4.975967247058823,-0.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+B3DB_regression_extended_927,saquinavir,"(2s)-n-[(2s,3r)-4-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,441243.0|441243.0|441243.0|,-0.95,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1",R21|R8|R20|,testing,,38.32667326748857,28.64746977884944,0,1,61.76054183166609,2.440294980975077,4.880589961950155,61.76054183166609,1.26041922105441,4.80990160331726,4.84782133485175,0.0989351292826887,3.167764599832328,1446.990504629783,29.53041846183229,8.866476369618574,16,17,99,49,0,0,11,50,0,38,6,5,0,0,0,0,0,0,0,612.0,592.0,802.0,890.0,909.0,1046.0,1047.0,1017.0,1065.0,306,389,650,772,824,806,839,905,942,440.4513888888889,299.5972222222222,523.4444444444443,751.0833333333333,828.9305555555554,1015.444444444445,998.7638888888888,996.4444444444443,1113.597222222222,2032,2347,3558,4122,4201,4514,4754,4932,5128,7989.856096999999,8792.619368999998,13057.524103,14409.267441,14703.610374,15992.070664,16830.673217,17208.583355,17887.120379,20189.66841217293,26177.63617237104,39463.90047318208,47144.66692365668,47273.77867216615,47665.30358141116,51126.49627925981,55555.69241780403,58166.82296310789,750.431204,790.9179,1427.584572,2101.349036,2435.868312,2321.954552,2392.366043999999,2685.738268,2884.92198,603.7126000000002,658.8219999999999,1169.6694,1697.2728,1934.2543,1866.8492,1929.2783,2151.087,2301.097299999999,597.2994000000002,644.3199999999999,1148.743,1675.7107,1913.9838,1850.5189,1910.0959,2127.3987,2276.735,138.68486524245,182.339179126,284.638769938131,354.606005950809,360.633373146598,349.17688061343,375.660631268638,417.38015282192,439.686936713749,16258.76493850495,15205.99540417025,28904.45963233038,44291.95765565801,53645.10180863431,49327.96391074274,50609.98053161164,57420.77755976713,62362.41955363365,6.181818181818182,5.747572815533981,4.26595744680851,3.22463768115942,2.796923076923077,3.486666666666667,3.37741935483871,2.881019830028329,2.795275590551181,3.090909090909091,3.776699029126214,3.457446808510638,2.797101449275362,2.535384615384616,2.686666666666667,2.706451612903226,2.563739376770538,2.47244094488189,4.449003928170595,2.908710895361381,2.784278959810874,2.721316425120773,2.550555555555555,3.384814814814815,3.22181899641577,2.822788794460182,2.922827354913969,20.52525252525253,22.78640776699029,18.92553191489361,14.93478260869565,12.92615384615385,15.04666666666667,15.33548387096774,13.97167138810198,13.45931758530184,80.70561714141414,85.36523659223299,69.45491544148936,52.20749072826087,45.24187807384615,53.30690221333333,54.29249424838709,48.74952791784701,46.94782251706036,203.9360445674034,254.151807498748,209.9143642190536,170.814010592959,145.457780529742,158.8843452713705,164.9241815459993,157.3815649229576,152.6688266748239,7.580113171717172,7.678814563106797,7.593534957446807,7.613583463768115,7.49497942153846,7.739848506666667,7.717309819354837,7.608323705382436,7.571973700787402,6.098107070707073,6.396330097087378,6.221645744680851,6.149539130434782,5.951551692307691,6.222830666666667,6.223478387096774,6.093730878186968,6.039625459317584,6.033327272727275,6.255533980582523,6.110335106382978,6.071415579710146,5.889180923076923,6.168396333333334,6.161599677419354,6.026625212464588,5.975682414698163,1.400857224671212,1.770283292485437,1.514036010309207,1.284804369386989,1.109641148143378,1.1639229353781,1.211808487963348,1.18238003632272,1.154033954629262,164.2299488737874,147.6310233414588,153.747125703885,160.4781074480363,165.0618517188748,164.4265463691424,163.2580017148763,162.6650922373007,163.6808912168862,1.697520592592067,-1.053230528324372,0.171016978422277,0.4218460581075849,-0.565949973795807,0.000274587299496,0.3884353744377994,-0.1055321835649931,-0.3558368611568613,346.9090909090908,97.0743801652892,15.95041322314046,-2.413223140495901,101.9752066115703,19.85123966942145,1.809917355371869,-11.2314049586777,33.198347107438,60.18181818181818,14.44719926538109,-14.58769513314967,2.887052341597799,3.221303948576677,-4.369146005509642,-9.56932966023875,-6.981634527089073,-4.457300275482094,166.8385241301908,-10.0635514800077,30.73418032740423,-22.22827602625582,2.21598419662391,42.8855750263579,41.78986271242168,-38.96596931718985,10.24573597932185,722.909090909091,18.07438016528928,51.22314049586777,-264.7768595041322,273.0661157024793,62.7603305785124,-37.73553719008265,-83.8677685950413,60.56198347107436,3443.93255129293,91.7265985740236,226.2964702013065,-1275.1705053116,1298.401229250484,297.6411466476893,-188.592390836445,-396.0712430343843,297.9413058625649,4959.285282010733,233.175539731901,-369.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a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C,6434601.0|,-0.78,"InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,50+,51+,52-/m1/s1",R21|,testing,,62.77188661453967,51.84975778067723,0,0,100.0744608228545,2.438690441114521,4.877218053648098,100.0744608228545,1.177346597915935,5.311832301644333,6.359225155649654,0.0748144135958782,3.989972702553622,2950.673128746986,34.71380151467042,10.12985476603748,0,0,196,85,0,0,23,111,0,62,11,12,0,0,0,0,0,0,0,1068.0,955.0,1345.0,1706.0,1916.0,2211.0,1956.0,2052.0,2281.0,523,643,1114,1371,1641,1809,1970,2205,2253,921.3055555555554,551.3888888888889,930.75,1499.083333333333,2062.916666666667,2710.972222222222,2507.75,2809.611111111111,3265.305555555555,3650,4050,6040,8019,9573,11093,11480,12224,13082,14286.931157,14888.447969,21896.56370899999,28482.263461,33792.402313,39104.804105,39321.62009099999,41750.84457399999,44704.30961199999,34981.48876930251,44168.75842021289,64927.93478894515,85504.94124294104,100357.8806140084,113909.8008001575,128723.0522216474,138782.6425038372,145813.8008357689,1485.700084,1503.59586,2789.6937,3896.348252,5138.50906,5602.792723999999,6387.270715999999,7620.781919999999,7848.320823999999,1184.0558,1245.162,2256.5581,3152.458799999999,4113.9147,4531.1198,5133.890299999999,6040.5272,6255.7778,1175.4139,1220.291,2228.237,3116.6569,4080.706,4502.356,5084.0369,5988.217,6205.948,243.292280438239,313.561034046,475.143286599071,630.815823985014,733.0394215539709,821.577759466917,970.958972094558,1064.276045270398,1116.957531462985,32936.16557281163,29371.90192549876,59330.48489599543,81752.23315892652,110357.343650727,118192.8535155177,135198.0963936571,166772.410345664,170882.802088946,5.448979591836735,4.872448979591836,3.664850136239782,3.364891518737672,2.881203007518797,3.118476727785613,2.359469240048251,2.04179104477612,2.221032132424538,2.668367346938775,3.28061224489796,3.035422343324251,2.70414201183432,2.467669172932331,2.55148095909732,2.376357056694813,2.194029850746269,2.193768257059396,4.700538548752834,2.813208616780046,2.536103542234332,2.956771860618014,3.102130325814536,3.823656166745024,3.02503015681544,2.795632946379215,3.179460131991777,18.62244897959184,20.66326530612245,16.45776566757493,15.81656804733728,14.39548872180451,15.6459802538787,13.84800965018094,12.16318407960199,12.73807205452775,72.8925059030612,75.96146922959183,59.66366133242505,56.1780344398422,50.81564257593985,55.15487179830747,47.43259359589866,41.54312892935322,43.5290259123661,178.4769835168495,225.3508082663923,176.9153536483519,168.6487992957417,150.9141061864788,160.66262454183,155.2750931503588,138.0921815958579,141.9803318751401,7.580102469387755,7.671407448979592,7.60134523160763,7.685105033530571,7.727081293233083,7.902387480959096,7.704789765983111,7.582867582089551,7.641987170399219,6.041101020408163,6.352867346938774,6.148659673024524,6.217867455621301,6.186337894736843,6.390860084626235,6.192871290711699,6.010474825870646,6.091312366114898,5.997009693877551,6.225974489795918,6.071490463215259,6.147252268244576,6.136399999999999,6.350290550070522,6.132734499396864,5.95842487562189,6.042792599805258,1.241287145093056,1.599801194112245,1.294668355855779,1.244212670581882,1.102314919630032,1.158783863846145,1.171241220861952,1.058981139572535,1.087592533070093,168.0416610857736,149.8566424770345,161.6634465830938,161.2470082030109,165.9508927078602,166.7036015733677,163.0857616328795,165.9426968613572,166.3902649356826,3.398036430644745,-2.070830832007085,-0.4895221020646688,2.879861314000769,-2.801307531937462,-0.0901464207431845,2.747082208580364,-2.731689895739408,-0.0495274173735081,712.4081632653063,304.4285714285713,235.5622657226156,174.3931695127031,-33.40524781341105,-220.2519783423573,-347.7875885047896,-183.0112453144523,-104.0162432319866,120.1377551020408,56.62755102040816,-1.171204706372339,8.827337567680136,-12.89595481049562,-36.89116513952519,-17.76632132444814,-24.58899937526031,-33.16058413161183,389.5639172335601,-18.78528911564626,42.11657107570922,-13.09844350155031,-103.3157849449304,191.1155862430005,-174.6437848523764,-169.1670245904484,213.8949620239252,1454.408163265306,33.67346938775498,428.2765514369013,73.02582257392754,364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a,"(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,5284373.0|,0.52,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1",R20|,testing,,62.73144650001979,51.79100613753389,0,0,100.1347328542286,2.444934941487078,4.889758745648299,100.1347328542286,1.178055680637984,5.311883078403127,6.191314195953799,0.0728389905406329,3.963213537182337,3569.973842173482,41.99969226086449,10.32037971112084,0,0,196,85,0,0,23,111,0,62,11,12,0,0,0,0,0,0,0,1068.0,955.0,1349.0,1707.0,1897.0,2185.0,1956.0,2041.0,2247.0,523,644,1116,1374,1647,1811,1962,2206,2235,921.3055555555554,551.5,929.6944444444443,1496.25,2085.25,2727.25,2480.777777777778,2813.805555555556,3273.472222222222,3650,4050,6040,8054,9636,11056,11403,12228,12987,14286.931157,14888.447969,21896.563709,28636.382482,34003.94541799999,38842.423299,39006.241729,41861.93180699999,44252.41957299999,34981.48876930251,44168.75842021289,64927.93478894515,85738.98544917247,100965.1609755025,114197.0538086286,128396.5232560396,138275.1727970991,144998.4840013606,1485.700084,1503.59586,2789.6937,3896.840128,5166.592032,5636.075347999999,6399.962108,7655.418931999999,7792.883227999999,1184.0558,1245.162,2256.5581,3153.5228,4137.7392,4557.148300000001,5139.291299999999,6061.6227,6216.7758,1175.4139,1220.291,2228.237,3117.5779,4104.706999999999,4528.286,5088.237899999999,6010.115,6168.167,243.292280438239,313.561034046,475.143286599071,631.919351685014,736.706393539122,825.7262742463699,972.6534256368028,1060.585605613982,1109.580574687099,32936.16557281163,29371.90192549875,59330.48489599543,81718.25035475023,110926.3473308901,118790.5847800091,135701.2985329994,168187.4273034039,169164.418497113,5.448979591836735,4.872448979591836,3.67574931880109,3.366863905325444,2.839820359281437,3.064516129032258,2.348139255702281,2.018793273986152,2.209439528023599,2.668367346938775,3.285714285714286,3.040871934604905,2.710059171597633,2.465568862275449,2.539971949509116,2.355342136854742,2.181998021760633,2.1976401179941,4.700538548752834,2.813775510204082,2.533227369058431,2.951183431952663,3.121631736526946,3.825035063113604,2.9781245831666,2.783190460490164,3.218753414181142,18.62244897959184,20.66326530612245,16.45776566757493,15.88560157790927,14.4251497005988,15.50631136044881,13.6890756302521,12.09495548961424,12.76991150442478,72.8925059030612,75.96146922959183,59.66366133242506,56.48201672978304,50.90410990718561,54.47745203225806,46.8262205630252,41.40646073887239,43.51270361160275,178.4769835168495,225.3508082663923,176.9153536483519,169.1104249490581,151.1454505621296,160.1641708395913,154.1374829004077,136.7706951504442,142.5747138656446,7.580102469387755,7.671407448979592,7.601345231607629,7.686075203155818,7.734419209580839,7.904734008415146,7.683027740696279,7.572125550939663,7.662618709931169,6.041101020408163,6.352867346938774,6.148659673024524,6.21996607495069,6.194220359281437,6.391512342215989,6.169617406962784,5.995670326409496,6.112857227138643,5.997009693877551,6.225974489795918,6.071490463215259,6.149068836291914,6.144770958083831,6.351032258064516,6.108328811524609,5.944723046488625,6.065060963618485,1.241287145093056,1.599801194112245,1.294668355855779,1.246389253816596,1.102853882543596,1.158101366404446,1.167651171232656,1.04904609853015,1.091033013458307,168.0416610857736,149.8566424770345,161.6634465830938,161.1799809758387,166.0574061839671,166.6067107714013,162.9067209279704,166.3574948599445,166.3366946874267,3.397702608362173,-2.071660582588525,-0.4970140061769172,2.907657174844664,-2.786066994618984,-0.1959785739832447,2.811732355384728,-2.620500198596353,-0.2636868372798355,712.4081632653063,304.4285714285713,238.2153269471053,171.3523531861724,-76.59516867971675,-256.5052061640982,-281.2653061224489,-160.2278217409412,-170.9750104123281,120.1377551020408,57.62755102040816,-0.6048781757600938,4.65897022074136,-16.50010412328196,-33.83785401915868,-16.1109693877551,-29.89423677634319,-30.13824968763016,389.5639172335601,-18.67417800453515,41.33553366074322,-13.73563171016709,-99.19729048081822,171.3026321497986,-172.0969033446713,-135.2433860023601,182.8531550800592,1454.408163265306,33.673469387755,428.2765514369013,91.29112869637652,340.731361932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+B3DB_regression_extended_53,"n-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester","1,3-thiazol-5-ylmethyl 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+B3DB_regression_extended_392,itraconazole,"2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,55283.0|55283.0|,-0.64,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1",R18|R27|,testing,,38.98374180576698,26.00510076815556,0,0,65.00084250523784,2.507911006372946,4.937199341368327,65.00084250523786,1.326547806229344,4.836951029388441,4.221944444622057,0.0861621315228991,3.02953099591091,11390.28153702513,232.4547252454109,10.92975097916498,28,28,87,49,0,0,14,38,0,35,8,4,0,0,0,2,0,0,2,667.2098765432099,709.2222222222222,1014.111111111111,959.0,926.9382716049384,903.8888888888888,779.6666666666666,717.6666666666667,662.8888888888889,306,393,630,711,714,714,669,584,534,283.7119817863131,273.8050411522634,472.5529835390946,581.4902263374486,640.6107491236091,667.5288065843622,578.4444444444446,500.5041152263374,455.6779835390946,2524,2552,3935,4321,4725,4216,4003,3691,3249,10194.700063,9804.367841,14876.810263,15875.99405,17382.483248,15087.701627,14445.815202,13402.137173,11698.59029,19824.29226005897,24781.85092524929,37200.69476465977,42752.99852992463,44804.05403776643,43753.07483516904,39734.46682804221,35847.79123290918,33826.48503855937,678.3908940000001,732.8914159999999,1314.768484,1700.179686,1852.790759,1997.758428,1845.195748,1572.758092,1411.571152,552.7459000000002,616.5346999999999,1090.3487,1388.3845,1506.9612,1606.3758,1480.2533,1269.1231,1141.3543,543.0870000000003,602.4748000000001,1072.8926,1365.8579,1479.3139,1582.09,1456.0371,1245.862,1119.333,136.264406384262,167.92056378,255.918169197886,306.662523657772,328.584075680621,328.198643294695,299.304772477544,267.424625643111,254.161726429772,14232.71774139526,13812.2182061332,26129.05783881084,34697.12746679234,37791.08399813641,42300.32192674682,39390.36649129217,33038.72191616292,29238.44663168179,7.669079040726551,7.626045400238948,6.146127946127946,4.439814814814815,3.894698620188817,3.463175819497659,3.235131396957123,3.535303776683087,3.602657004830918,3.517241379310345,4.225806451612903,3.818181818181817,3.291666666666667,3.0,2.735632183908046,2.775933609958506,2.876847290640394,2.902173913043478,3.261057261911644,2.944140227443692,2.863957475994513,2.692084381191892,2.691641803040374,2.557581634422843,2.400184416781928,2.465537513430234,2.476510780103776,29.01149425287356,27.44086021505376,23.84848484848485,20.00462962962963,19.85294117647059,16.15325670498084,16.60995850622407,18.18226600985222,17.65760869565218,117.1804604942528,105.4233101182796,90.16248644242424,73.49997245370369,73.03564389915967,57.80728592720306,59.94114191701244,66.02038016256157,63.57929505434782,227.8654282765398,266.4715153252612,225.4587561494532,197.9305487496511,188.2523278897749,167.6363020504561,164.8733063404241,176.5901045956117,183.8395926008661,7.797596482758622,7.880552860215053,7.968293842424243,7.87120225,7.784835121848739,7.654246850574712,7.656413892116182,7.747576807881773,7.671582347826087,6.35340114942529,6.629405376344085,6.608173939393939,6.427706018518518,6.33176974789916,6.154696551724137,6.142129875518672,6.251837931034482,6.2030125,6.242379310344831,6.478223655913979,6.502379393939394,6.323416203703704,6.215604621848739,6.061647509578544,6.041647717842324,6.137251231527094,6.083331521739129,1.56625754464669,1.80559746,1.551019207259915,1.419733905823019,1.380605360002609,1.257466066263199,1.241928516504332,1.317362687897099,1.381313730596587,163.5944567976467,148.5184753347656,158.3579262958233,160.6348493832979,158.7860672190606,162.070198953053,163.4455041132455,162.7523247101622,158.9046012591402,1.535993143980835,-0.6850007094897479,-0.1572017859781904,0.0422804573251094,-0.097199616884605,0.2900761302889426,-0.2239682273681706,-0.0610680925933607,0.2519802639425987,344.5102880658436,124.8106995884774,31.24691358024696,-96.83539094650205,-79.6076817558299,8.76131687242799,-40.49245541838137,-61.54869684499315,-35.93689986282579,54.22988505747128,19.09908838684107,-3.355529131985725,-23.13396749900911,-10.90474303078346,4.620689655172411,0.4091689787290244,-7.432950191570881,-1.842515523847272,63.41302073205129,-0.4822762538615119,5.398502184112844,3.77769028066314,-2.483534049111628,-9.580469186607734,-14.22137010765501,-1.978554229654974,-7.734438221202413,950.4367816091956,53.51010701545772,80.7233452239397,-133.3717796274277,34.86259743691376,9.908045977011549,145.399260140045,-33.09961685823755,-163.8088254723213,4471.375685057472,247.100411421323,387.7348184772088,-607.8018049817684,108.4258758197912,44.75757002298894,678.3268083695343,-158.1280735249044,-779.1203239376403,4339.705673928703,-232.173115084496,427.6565869942806,202.126504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+B3DB_regression_extended_153,4-fluoropaclitaxel,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-[(4-fluorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 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+B3DB_regression_extended_114,17-(dimethylaminoethylamino)-17-demethoxygeldamycin,"[(4z,6z,10z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O,6121520.0|,-0.09,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-",R20|,testing,,32.76852171960984,25.44897943681124,0,1,53.34139792938102,2.439041472792149,4.877494083741491,53.34139792938102,1.212304498395023,4.666707379655981,4.498892907426055,0.1022475660778648,2.985435886860476,1148.775294649648,26.10852942385564,8.528056233633214,0,0,92,44,0,2,12,48,0,32,4,8,0,0,0,0,0,0,0,610.0,536.0,749.0,885.0,907.0,982.0,971.0,1086.0,1111.0,262,320,529,629,739,802,845,898,889,445.9166666666667,290.2777777777778,502.75,680.3333333333333,837.8611111111111,1033.138888888889,1068.916666666666,1131.388888888889,1227.583333333334,1908,2094,3027,3786,4275,4749,4914,5172,5406,7497.751148,7803.783640999999,11083.91315,13601.677037,15144.837869,16723.802636,17030.103252,18031.454017,18907.434676,17748.94349726479,22273.09985153331,32082.70358131048,40684.00884876907,46875.6749473732,51851.73696404246,55095.49151194924,56831.97513561882,58196.87929026935,711.403056,725.236668,1290.544888,1690.65142,2228.930764,2459.45436,2693.535696,2938.964604,2891.662032,572.0352000000003,603.1229999999999,1050.0714,1375.3425,1785.1572,1975.803,2158.2648,2341.5888,2318.7705,568.0196000000003,591.366,1036.86,1356.7249,1765.756,1955.6689,2135.231,2320.978,2296.4039,120.571851432752,153.291202516,226.3595381506209,292.817647830074,344.120687739128,380.160348352883,411.841773527128,426.625350672843,432.765612789618,15262.03722970395,13852.71483072105,26349.09277567972,34100.25253453808,47092.16334059299,51354.60207215454,56694.21566262968,63097.94811474155,60774.36157209363,6.630434782608695,5.763440860215054,4.512048192771084,4.059633027522936,3.116838487972509,3.088050314465409,2.766381766381766,2.828125,2.962666666666667,2.847826086956522,3.440860215053763,3.186746987951808,2.885321100917431,2.539518900343642,2.522012578616352,2.407407407407407,2.338541666666667,2.370666666666667,4.846920289855072,3.12126642771804,3.028614457831325,3.120795107033639,2.879247804505536,3.248864430468204,3.045346628679962,2.946325231481482,3.273555555555556,20.73913043478261,22.51612903225806,18.23493975903614,17.36697247706422,14.69072164948454,14.93396226415094,14.0,13.46875,14.416,81.49729508695653,83.91165205376343,66.77056114457831,62.39301393119265,52.04411638831616,52.59057432704402,48.51881268376069,46.95691150260416,50.41982580266666,192.923298883313,239.4956973283152,193.2692986825932,186.623893801693,161.0847936335849,163.0557766164857,156.9672122847556,147.9999352490073,155.1916781073849,7.732641913043478,7.798243741935484,7.774366795180723,7.755281743119267,7.659555890034364,7.73413320754717,7.673890871794872,7.65355365625,7.711098751999999,6.217773913043481,6.485193548387096,6.325731325301204,6.308910550458714,6.134560824742267,6.213216981132074,6.148902564102564,6.0978875,6.183387999999999,6.174126086956525,6.358774193548387,6.246144578313253,6.223508715596331,6.067890034364261,6.149902201257861,6.083279202279201,6.044213541666665,6.123743733333334,1.310563602529913,1.648292500172043,1.36361167560615,1.343200219404009,1.182545318691162,1.195472793562525,1.173338386117174,1.111003517377195,1.154041634105648,165.8917090185212,148.9539229109791,158.7294745522875,156.4231767639361,161.8287400020378,161.4924593463979,161.5219819448139,164.3175732154728,162.0649641922497,2.022363260249864,-1.158664002616605,0.0628563320123498,0.3878847176676126,-0.3787907252704469,0.2103884772497724,-0.5664176220462569,0.2218545096065085,0.9333667443706144,371.9130434782608,121.9357277882798,50.89603024574669,44.77126654064271,6.340264650283539,-80.43856332703214,-88.08128544423441,7.754253308128533,-45.23251417769377,55.0,23.75,-2.0,-2.5,-7.25,-9.5,-1.75,-5.0,-16.25,172.848731884058,-14.27854901806343,28.09268667296787,2.81949039067423,-25.54629082650704,28.20069969544214,-45.38664736925016,-17.04947752572991,21.42092982041588,709.9130434782606,13.97920604914934,125.765595463138,-72.79395085066167,100.2098298676748,-66.56899810964086,-222.429111531191,115.2759924385633,-56.62381852551992,3363.099370434782,65.84132093005667,605.8008706937618,-364.517454551985,490.0318057769373,-306.8046678506616,-1055.561084332703,547.6543460548205,-300.7599740982988,4447.268210625991,-81.56113139871974,1097.968815052005,-1065.193337338196,735.903676727833,-73.89710826961178,-1366.078989325376,838.8704601267191,-1286.626378924077,8.506799304347822,-0.5459883402646493,0.4472000378071847,0.746580431001892,-1.739086321361058,-1.009662117202266,-2.02257456332703,1.385283077504726,2.380203357277884,12.52939130434782,-0.3627890359168145,0.9990809073724104,0.7874466918714698,-1.125009451795838,-1.664209073723995,-3.39229943289224,1.956349338374292,2.702046313799633,13.43509565217391,-0.5986553875236222,0.9205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+B3DB_regression_extended_192,antibiotic mx 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(1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15s,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,5978.0|5978.0|,-1.03,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",R8|R21|,testing,,47.83743152368154,36.98316687005266,0,2,78.75049119180595,2.798422075292871,5.484227482567402,78.75049119180595,1.312508186530099,5.061312007093276,5.183103466159667,0.0863850577693277,3.43716347083712,3155.435378431336,52.59058964052225,9.84864123101598,15,16,116,60,1,2,14,56,0,46,4,10,0,0,0,0,0,0,0,852.0,857.0,1381.0,1777.0,2231.0,2451.0,2390.0,2034.0,1773.0,410,554,1015,1345,1660,1782,1788,1728,1628,521.4791666666667,365.2222222222222,653.0763888888889,973.4722222222224,1318.375,1690.361111111111,2005.291666666667,1796.680555555556,1723.548611111111,2548,3023,4950,6746,8554,9792,10012,9307,8498,10037.51335599999,11432.3206,18527.862761,24883.61195,31271.02989199999,35453.941096,35623.21341299999,32737.138413,29443.331857,24359.63163113157,32312.58810052432,53072.8839212417,72929.22021727756,92257.84397705235,104091.2153882743,107031.1368591849,103183.5774427271,96526.88404686458,897.4214239999999,965.650208,1820.940044,2623.595792,3627.595808,4276.795015999999,4898.045772,4802.444971999999,4639.446731999999,725.4574000000001,806.8415,1498.2474,2153.2985,2954.0545,3478.8567,3952.0588,3859.6234,3718.4183,718.7396000000002,789.329,1473.982,2117.327,2913.6559,3430.4459,3912.161,3816.1899,3676.6659,164.459762671544,219.701316702,366.661404306621,512.8854951651679,653.1817923079769,741.6812306776749,771.94326552388,760.1152545792759,724.7170851538799,18887.40200276294,18082.71021079231,36039.22753963407,51833.65830216292,73618.68661920614,86261.28426666203,101057.7899588043,100092.7589630842,97381.82804881294,7.344827586206897,6.911290322580645,5.901709401709402,5.241887905604719,4.767094017094017,4.440217391304348,3.805732484076433,3.259615384615385,2.925742574257426,3.534482758620689,4.467741935483871,4.337606837606837,3.967551622418879,3.547008547008547,3.228260869565217,2.847133757961783,2.769230769230769,2.686468646864686,4.495510057471265,2.945340501792115,2.790924738841406,2.871599475581777,2.817040598290599,3.062248389694042,3.193139596602972,2.879295762108262,2.844139622295563,21.96551724137931,24.37903225806452,21.15384615384616,19.89970501474926,18.27777777777778,17.73913043478261,15.94267515923567,14.9150641025641,14.02310231023102,86.53028755172407,92.19613387096771,79.17890068803418,73.40298510324483,66.81843994017092,64.22815415942028,56.72486212261145,52.46336284134615,48.58635619966996,209.9968244063066,260.5853879074542,226.8071962446226,215.1304431188128,197.1321452501119,188.5710423700621,170.4317465910587,165.3582971838576,159.2852872060472,7.736391586206896,7.787501677419355,7.78179505982906,7.739220625368731,7.751273094017093,7.747817057971013,7.799435942675158,7.696225916666665,7.655852693069306,6.253943103448277,6.506786290322581,6.402766666666666,6.351912979351032,6.312082264957265,6.302276630434784,6.293087261146497,6.185293910256411,6.136003795379539,6.19603103448276,6.365556451612902,6.299068376068376,6.245802359882006,6.225760470085469,6.214575905797102,6.229555732484076,6.115688942307693,6.067105445544555,1.417756574754689,1.771784812112903,1.566929078233423,1.51293656390905,1.39568759040166,1.343625417894338,1.229209021534841,1.218133420800122,1.19590278078198,162.8224310583012,145.8283081515508,154.0137929044191,152.9016469090352,157.3048859384746,156.2704425120689,160.9200477051024,160.4050624408401,160.6960858891303,2.655693834706943,-1.222713001960549,-0.4217780631591833,0.226983616973261,0.3523540065813426,-0.2682686291932551,-0.0075226289510203,0.3088102210603382,-0.2741199137583313,479.0344827586209,176.2390011890606,117.9131985731273,66.13198573127237,56.27467300832351,1.249702734839531,-134.5659928656361,-252.3923900118906,-230.576694411415,92.20689655172411,56.19262782401904,38.96195005945306,14.4126040428062,-23.93816884661116,-54.15695600475623,-22.01664684898929,-36.69916765755053,-17.18430439952438,193.9575550766284,-8.604651786893909,22.1635670580658,16.18576337280355,-27.88652728233585,25.22580591887965,-6.766141085348089,-46.45720000990885,-51.24904730644735,879.0344827586206,58.10107015457787,218.4304399524376,39.2699167657552,137.7574316290132,-48.09512485136722,-153.2556480380499,-255.8061831153389,-455.1629013079668,4170.454728551726,277.7505893412611,1061.25442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(1r,9r,10s,11r,12r,19r)-11-acetyloxy-12-ethyl-4-[(13s,15r,17s)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,13342.0|13342.0|,-0.07,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",R8|R21|,testing,,47.23971454223618,36.38273259233387,0,2,77.34387995082936,2.795908700651011,5.480854218423648,77.34387995082936,1.310913219505582,5.046693712711294,5.153421841828811,0.0873461329123527,3.414613280254474,3086.923459946423,52.32073660926142,9.809882580790422,15,16,117,59,1,2,13,58,0,46,4,9,0,0,0,0,0,0,0,808.0,829.0,1337.0,1705.0,2093.0,2229.0,2122.0,1890.0,1601.0,408,550,1014,1337,1656,1775,1796,1721,1632,474.4791666666667,355.2222222222222,639.0763888888889,958.4722222222222,1282.541666666666,1607.861111111111,1855.708333333333,1727.097222222222,1579.381944444444,2486,2987,4903,6674,8404,9522,9634,9043,8168,9783.57748299999,11264.370787,18318.92408,24547.712324,30585.135776,34208.43333699999,33944.078841,31533.299994,28056.87545799999,24205.40834302908,32239.33183118955,53028.59594076857,72782.70767860799,91944.97275794964,103579.4681147886,106427.3115546047,102631.0912738564,95816.67535574276,897.506636,969.851588,1836.511088,2631.998552,3648.367087999999,4311.559675999999,4961.693771999999,4839.786151999999,4713.868991999999,723.3038000000003,809.2895,1508.1178,2158.1945,2965.9585,3498.9591,3988.2028,3880.9834,3759.6407,716.1696000000003,791.5790000000001,1483.565,2121.827,2924.6359,3449.0759,3946.154000000001,3835.8999,3715.0959,164.705784481242,220.589065322,368.045219635168,514.6609924051679,657.0872446116749,747.788512193373,779.0233308140678,767.0384105666719,734.368944906558,19071.78602100893,18235.6119778031,36606.15237931827,52139.46183618452,74414.94471460168,87548.26316366899,103561.4266546176,101532.3733868645,100515.3172193434,6.905982905982906,6.632,5.641350210970464,5.0,4.424947145877378,3.980357142857143,3.305295950155763,2.985781990521327,2.565705128205128,3.487179487179487,4.4,4.278481012658228,3.920821114369502,3.501057082452431,3.169642857142857,2.797507788161994,2.718799368088467,2.615384615384615,4.055377492877493,2.841777777777778,2.696524847632443,2.810768980123818,2.711504580690627,2.871180555555556,2.890511422637591,2.728431630682816,2.531060808404558,21.24786324786325,23.896,20.68776371308017,19.57184750733138,17.76744186046512,17.00357142857143,15.00623052959502,14.28593996840442,13.08974358974359,83.62032036752129,90.11496629599998,77.29503831223627,71.98742617008797,64.6620206680761,61.0864881017857,52.87239694859812,49.81563980094786,44.96294143910256,206.8838319917015,257.9146546495163,223.7493499610488,213.4390254504633,194.386834583403,184.9633359192653,165.774628589727,162.1344253931381,153.5523643521519,7.670996888888888,7.758812704,7.74899193248945,7.718470826979472,7.713249657505283,7.699213707142856,7.728494971962615,7.645791709320693,7.554277230769229,6.182083760683763,6.474316,6.363366244725738,6.329016129032258,6.270525369978857,6.24814125,6.212153894080997,6.13109541864139,6.025065224358975,6.121107692307695,6.332632,6.259767932489452,6.222366568914955,6.183162579281184,6.159064107142858,6.146657320872275,6.05987345971564,5.953679326923077,1.407741747702923,1.764712522576,1.552933416182144,1.509269772449173,1.389190791990856,1.335336628916737,1.213431979461165,1.211751043549245,1.176873309145125,163.0067181282815,145.8848958224248,154.4563391532417,152.9016476134443,157.3254645128999,156.3361842208375,161.3106334184075,160.3986941340671,161.0822391335631,2.559497742718298,-1.132851357204156,-0.5249753972288773,0.1934283108039439,0.4631166967126613,0.079446395238273,-0.5737726404433846,0.4040443462626869,0.0451775948049058,466.1196581196583,184.0003652567755,126.9627438088976,56.97603915552634,20.4307838410403,-73.11118416246619,-225.9728248959017,-227.8610563225948,-146.5783475783476,92.92307692307696,57.90269559500329,39.1045364891519,10.37804076265618,-28.99671268902036,-56.4266929651545,-24.65483234714004,-31.99408284023668,-10.66666666666668,166.2027540360873,-9.88999125412943,23.93520953563689,18.92764516927621,-19.22708825415378,7.37143367342796,-44.23179042783744,-37.07516832249738,-44.55885960747072,876.1196581196576,62.78669004310025,251.8858207319745,37.53159471108166,115.5162539265102,-151.1368251881075,-231.3916283147054,-341.5960990576376,-331.4757834757834,4162.1829691453,299.3367533233995,1222.621552483455,166.3934210722495,560.4906431049029,-768.310933336472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11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3717450.0|3717450.0|3717450.0|3717450.0|3717450.0|,-1.03,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3",R40|R2|R2|R25|R47|,testing,,47.83743152368154,36.98316687005266,0,2,78.75049119180595,2.798422075292871,5.484227482567402,78.75049119180595,1.312508186530099,5.061312007093276,5.183103466159667,0.0863850577693277,3.43716347083712,3155.435378431336,52.59058964052225,9.84864123101598,15,16,116,60,1,2,14,56,0,46,4,10,0,0,0,0,0,0,0,852.0,857.0,1381.0,1777.0,2231.0,2451.0,2390.0,2034.0,1773.0,410,554,1015,1345,1660,1782,1788,1728,1628,521.4791666666667,365.2222222222222,653.0763888888889,973.4722222222224,1318.375,1690.361111111111,2005.291666666667,1796.680555555556,1723.548611111111,2548,3023,4950,6746,8554,9792,10012,9307,8498,10037.51335599999,11432.3206,18527.862761,24883.61195,31271.02989199999,35453.941096,35623.21341299999,32737.138413,29443.331857,24359.63163113157,32312.58810052432,53072.8839212417,72929.22021727756,92257.84397705235,104091.2153882743,107031.1368591849,103183.5774427271,96526.88404686458,897.4214239999999,965.650208,1820.940044,2623.595792,3627.595808,4276.795015999999,4898.045772,4802.444971999999,4639.446731999999,725.4574000000001,806.8415,1498.2474,2153.2985,2954.0545,3478.8567,3952.0588,3859.6234,3718.4183,718.7396000000002,789.329,1473.982,2117.327,2913.6559,3430.4459,3912.161,3816.1899,3676.6659,164.459762671544,219.701316702,366.661404306621,512.8854951651679,653.1817923079769,741.6812306776749,771.94326552388,760.1152545792759,724.7170851538799,18887.40200276294,18082.71021079231,36039.22753963407,51833.65830216292,73618.68661920614,86261.28426666203,101057.7899588043,100092.7589630842,97381.82804881294,7.344827586206897,6.911290322580645,5.901709401709402,5.241887905604719,4.767094017094017,4.440217391304348,3.805732484076433,3.259615384615385,2.925742574257426,3.534482758620689,4.467741935483871,4.337606837606837,3.967551622418879,3.547008547008547,3.228260869565217,2.847133757961783,2.769230769230769,2.686468646864686,4.495510057471265,2.945340501792115,2.790924738841406,2.871599475581777,2.817040598290599,3.062248389694042,3.193139596602972,2.879295762108262,2.844139622295563,21.96551724137931,24.37903225806452,21.15384615384616,19.89970501474926,18.27777777777778,17.73913043478261,15.94267515923567,14.9150641025641,14.02310231023102,86.53028755172407,92.19613387096771,79.17890068803418,73.40298510324483,66.81843994017092,64.22815415942028,56.72486212261145,52.46336284134615,48.58635619966996,209.9968244063066,260.5853879074542,226.8071962446226,215.1304431188128,197.1321452501119,188.5710423700621,170.4317465910587,165.3582971838576,159.2852872060472,7.736391586206896,7.787501677419355,7.78179505982906,7.739220625368731,7.751273094017093,7.747817057971013,7.799435942675158,7.696225916666665,7.655852693069306,6.253943103448277,6.506786290322581,6.402766666666666,6.351912979351032,6.312082264957265,6.302276630434784,6.293087261146497,6.185293910256411,6.136003795379539,6.19603103448276,6.365556451612902,6.299068376068376,6.245802359882006,6.225760470085469,6.214575905797102,6.229555732484076,6.115688942307693,6.067105445544555,1.417756574754689,1.771784812112903,1.566929078233423,1.51293656390905,1.39568759040166,1.343625417894338,1.229209021534841,1.218133420800122,1.19590278078198,162.8224310583012,145.8283081515508,154.0137929044191,152.9016469090352,157.3048859384746,156.2704425120689,160.9200477051024,160.4050624408401,160.6960858891303,2.655693834706943,-1.222713001960549,-0.4217780631591833,0.226983616973261,0.3523540065813426,-0.2682686291932551,-0.0075226289510203,0.3088102210603382,-0.2741199137583313,479.0344827586209,176.2390011890606,117.9131985731273,66.13198573127237,56.27467300832351,1.249702734839531,-134.5659928656361,-252.3923900118906,-230.576694411415,92.20689655172411,56.19262782401904,38.96195005945306,14.4126040428062,-23.93816884661116,-54.15695600475623,-22.01664684898929,-36.69916765755053,-17.18430439952438,193.9575550766284,-8.604651786893909,22.1635670580658,16.18576337280355,-27.88652728233585,25.22580591887965,-6.766141085348089,-46.45720000990885,-51.24904730644735,879.0344827586206,58.10107015457787,218.4304399524376,39.2699167657552,137.7574316290132,-48.09512485136722,-153.2556480380499,-255.8061831153389,-455.1629013079668,4170.454728551726,277.7505893412611,1061.25442788704,176.1454070772896,670.6443998775271,-281.2442412806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11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,3823887.0|3823887.0|3823887.0|3823887.0|3823887.0|3823887.0|,-0.1,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3",R47|R2|R2|R27|R27|R40|,testing,,47.23971454223618,36.38273259233387,0,2,77.34387995082936,2.795908700651011,5.480854218423648,77.34387995082936,1.310913219505582,5.046693712711294,5.153421841828811,0.0873461329123527,3.414613280254474,3086.923459946423,52.32073660926142,9.809882580790422,15,16,117,59,1,2,13,58,0,46,4,9,0,0,0,0,0,0,0,808.0,829.0,1337.0,1705.0,2093.0,2229.0,2122.0,1890.0,1601.0,408,550,1014,1337,1656,1775,1796,1721,1632,474.4791666666667,355.2222222222222,639.0763888888889,958.4722222222222,1282.541666666666,1607.861111111111,1855.708333333333,1727.097222222222,1579.381944444444,2486,2987,4903,6674,8404,9522,9634,9043,8168,9783.57748299999,11264.370787,18318.92408,24547.712324,30585.135776,34208.43333699999,33944.078841,31533.299994,28056.87545799999,24205.40834302908,32239.33183118955,53028.59594076857,72782.70767860799,91944.97275794964,103579.4681147886,106427.3115546047,102631.0912738564,95816.67535574276,897.506636,969.851588,1836.511088,2631.998552,3648.367087999999,4311.559675999999,4961.693771999999,4839.786151999999,4713.868991999999,723.3038000000003,809.2895,1508.1178,2158.1945,2965.9585,3498.9591,3988.2028,3880.9834,3759.6407,716.1696000000003,791.5790000000001,1483.565,2121.827,2924.6359,3449.0759,3946.154000000001,3835.8999,3715.0959,164.705784481242,220.589065322,368.045219635168,514.6609924051679,657.0872446116749,747.788512193373,779.0233308140678,767.0384105666719,734.368944906558,19071.78602100893,18235.6119778031,36606.15237931827,52139.46183618452,74414.94471460168,87548.26316366899,103561.4266546176,101532.3733868645,100515.3172193434,6.905982905982906,6.632,5.641350210970464,5.0,4.424947145877378,3.980357142857143,3.305295950155763,2.985781990521327,2.565705128205128,3.487179487179487,4.4,4.278481012658228,3.920821114369502,3.501057082452431,3.169642857142857,2.797507788161994,2.718799368088467,2.615384615384615,4.055377492877493,2.841777777777778,2.696524847632443,2.810768980123818,2.711504580690627,2.871180555555556,2.890511422637591,2.728431630682816,2.531060808404558,21.24786324786325,23.896,20.68776371308017,19.57184750733138,17.76744186046512,17.00357142857143,15.00623052959502,14.28593996840442,13.08974358974359,83.62032036752129,90.11496629599998,77.29503831223627,71.98742617008797,64.6620206680761,61.0864881017857,52.87239694859812,49.81563980094786,44.96294143910256,206.8838319917015,257.9146546495163,223.7493499610488,213.4390254504633,194.386834583403,184.9633359192653,165.774628589727,162.1344253931381,153.5523643521519,7.670996888888888,7.758812704,7.74899193248945,7.718470826979472,7.713249657505283,7.699213707142856,7.728494971962615,7.645791709320693,7.554277230769229,6.182083760683763,6.474316,6.363366244725738,6.329016129032258,6.270525369978857,6.24814125,6.212153894080997,6.13109541864139,6.025065224358975,6.121107692307695,6.332632,6.259767932489452,6.222366568914955,6.183162579281184,6.159064107142858,6.146657320872275,6.05987345971564,5.953679326923077,1.407741747702923,1.764712522576,1.552933416182144,1.509269772449173,1.389190791990856,1.335336628916737,1.213431979461165,1.211751043549245,1.176873309145125,163.0067181282815,145.8848958224248,154.4563391532417,152.9016476134443,157.3254645128999,156.3361842208375,161.3106334184075,160.3986941340671,161.0822391335631,2.559497742718298,-1.132851357204156,-0.5249753972288773,0.1934283108039439,0.4631166967126613,0.079446395238273,-0.5737726404433846,0.4040443462626869,0.0451775948049058,466.1196581196583,184.0003652567755,126.9627438088976,56.97603915552634,20.4307838410403,-73.11118416246619,-225.9728248959017,-227.8610563225948,-146.5783475783476,92.92307692307696,57.90269559500329,39.1045364891519,10.37804076265618,-28.99671268902036,-56.4266929651545,-24.65483234714004,-31.99408284023668,-10.66666666666668,166.2027540360873,-9.88999125412943,23.93520953563689,18.92764516927621,-19.22708825415378,7.37143367342796,-44.23179042783744,-37.07516832249738,-44.55885960747072,876.1196581196576,62.78669004310025,251.8858207319745,37.53159471108166,115.5162539265102,-151.1368251881075,-231.3916283147054,-341.5960990576376,-331.4757834757834,4162.1829691453,299.3367533233995,1222.621552483455,166.3934210722495,560.4906431049029,-768.3109333364722,-1057.310809788735,-1627.295520863028,-1591.810305373219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+B3DB_regression_extended_216,chembl3349881,"[(1s,3s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,10644939.0|,0.85,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16+,18-,19-,20+,21+,23+/m1/s1",R25|,testing,,22.37444844263064,18.01505699707341,0,0,36.16645310232927,2.476482327117925,4.952964654235851,36.16645310232927,1.247119072494113,4.284711952539156,4.191576500360165,0.1445371207020746,2.497787653230291,392.3996203589978,13.53102139168958,7.036991497198454,0,0,65,29,0,0,5,36,0,24,0,5,0,0,0,0,0,0,0,344.0,320.0,443.0,444.0,431.0,368.0,392.0,391.0,357.0,186,242,416,506,519,505,500,508,460,258.5555555555555,174.5277777777778,325.1111111111111,448.4722222222222,542.25,478.9444444444445,455.9444444444445,498.9166666666667,520.6944444444445,1220,1418,2186,2542,2581,2392,2441,2530,2354,4778.757213000002,5247.361899,7891.551523999999,8784.840783,8791.957905,8017.149314,8305.826156,8579.507025,7719.18901,12365.37432631919,16381.30736010828,25161.30917001182,30551.89554864495,30730.10002118785,29913.85163102219,30484.1237430633,31494.55611357151,29977.4667782277,489.5956679999999,509.79786,973.213088,1430.377836,1586.850924,1541.446232,1511.519504,1616.021628,1635.186544,389.468,421.382,788.3311999999999,1140.5665,1257.3502,1219.558,1196.006,1275.4861,1288.3565,385.4900000000001,411.45,774.22,1124.93,1242.93,1205.56,1179.5,1259.21,1272.1,86.155684574564,115.817798836,184.798780085282,232.086979805658,238.087343210393,232.975442227846,238.589873780695,247.980778516336,241.51622323694,10627.35644804547,9660.94129171265,19645.66887078554,30107.98844551661,34008.03324047005,33100.36854261005,32594.7419128137,35094.51674332754,35605.44232551865,5.292307692307692,4.776119402985074,3.434108527131783,2.336842105263158,2.042654028436019,1.795121951219512,1.92156862745098,1.793577981651376,1.615384615384615,2.861538461538462,3.611940298507463,3.224806201550388,2.663157894736842,2.459715639810427,2.463414634146341,2.450980392156863,2.330275229357798,2.081447963800905,3.977777777777777,2.604892205638474,2.520241171403962,2.360380116959064,2.569905213270142,2.336314363143631,2.235021786492375,2.288608562691132,2.356083459024636,18.76923076923077,21.16417910447761,16.94573643410853,13.37894736842105,12.23222748815166,11.66829268292683,11.9656862745098,11.60550458715596,10.65158371040724,73.51934173846156,78.31883431343283,61.17481801550387,46.23600412105263,41.66804694312796,39.10804543414634,40.71483409803921,39.35553681192661,34.92845705882353,190.2365280972182,244.4971247777356,195.0489082946652,160.799450256026,145.6402844606059,145.9212274684009,149.4319791326632,144.4704408879427,135.644646055329,7.532241046153844,7.60892328358209,7.544287503875969,7.5283044,7.520620492890995,7.519249912195121,7.409409333333333,7.412943247706422,7.399034135746606,5.991815384615385,6.289283582089552,6.11109457364341,6.002981578947368,5.959005687203791,5.949063414634145,5.862774509803921,5.850853669724769,5.829667420814479,5.930615384615385,6.141044776119402,6.001705426356589,5.920684210526315,5.890663507109005,5.880780487804878,5.78186274509804,5.776192660550459,5.756108597285068,1.325472070377908,1.728623863223881,1.432548682831644,1.221510420029779,1.128376034172479,1.136465571843151,1.169558204807328,1.13752650695567,1.092833589307421,163.4977915083918,144.1931536076515,152.2920067502755,158.4630970816664,161.1755129880097,161.4652124029759,159.7781466314397,160.9840217583832,161.1105987580029,1.067625645769698,-0.5949054159425622,0.1455241616943717,-0.2497281288984382,0.4053270322081324,-0.2991229650512942,-0.0261241331238048,0.2659828219827673,-0.4276640696302095,219.3846153846154,75.98816568047337,40.92899408284021,-48.81656804733728,-65.86390532544378,-109.905325443787,-29.66863905325444,-37.05917159763314,-19.61538461538461,38.24615384615385,12.85396449704142,-0.8885207100591686,-4.411834319526625,-6.999053254437868,-2.976331360946745,-10.2494674556213,-17.16402366863905,-11.60615384615385,99.53846153846158,-5.143491124260352,21.05358316896778,-21.25986193293886,12.58070348454964,-38.03155818540434,-6.38823142669297,-10.2388231426693,-16.57478632478632,475.3846153846154,19.37278106508874,52.39053254437866,-77.4319526627219,-41.55621301775149,-157.1360946745562,-45.1301775147929,-12.36686390532544,-174.3076923076923,2260.9375944,92.3414644799993,233.4469397599992,-362.4710148000005,-203.4197319600002,-724.4765284000002,-213.7830480400001,-58.80747167999999,-840.55996976,3287.145122844882,87.32108231077564,-126.6128688845834,-376.5906983476908,-395.2066089031526,-194.8607944139952,-326.1101094165923,-61.07960798025533,-1554.505602751402,4.960588061538459,-0.0972795095857985,1.680517231715976,-1.341023687573964,0.3687252156213023,-2.317334040236685,-0.751366285443787,-3.836023668668531e-05,-0.9329228553846154,7.348615384615379,0.0547195266272239,2.259701775147934,-1.822744970414196,0.196448520710063,-3.76677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(2s)-2-methylbutanoate",CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,53232.0|53232.0|53232.0|53232.0|,-0.07,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",R18|R26|R27|R20|,testing,,22.37444844263064,18.01505699707341,0,0,36.16645310232927,2.476482327117925,4.952964654235851,36.16645310232927,1.247119072494113,4.284711952539156,4.191576500360165,0.1445371207020746,2.497787653230291,392.3996203589978,13.53102139168958,7.036991497198454,0,0,65,29,0,0,5,36,0,24,0,5,0,0,0,0,0,0,0,344.0,320.0,443.0,444.0,431.0,368.0,392.0,391.0,357.0,186,242,416,506,519,505,500,508,460,258.5555555555555,174.5277777777778,325.1111111111111,448.4722222222222,542.25,478.9444444444445,455.9444444444445,498.9166666666667,520.6944444444445,1220,1418,2186,2542,2581,2392,2441,2530,2354,4778.757213000002,5247.361899,7891.551523999999,8784.840783,8791.957905,8017.149314,8305.826156,8579.507025,7719.18901,12365.37432631919,16381.30736010828,25161.30917001182,30551.89554864495,30730.10002118785,29913.85163102219,30484.1237430633,31494.55611357151,29977.4667782277,489.5956679999999,509.79786,973.213088,1430.377836,1586.850924,1541.446232,1511.519504,1616.021628,1635.186544,389.468,421.382,788.3311999999999,1140.5665,1257.3502,1219.558,1196.006,1275.4861,1288.3565,385.4900000000001,411.45,774.22,1124.93,1242.93,1205.56,1179.5,1259.21,1272.1,86.155684574564,115.817798836,184.798780085282,232.086979805658,238.087343210393,232.975442227846,238.589873780695,247.980778516336,241.51622323694,10627.35644804547,9660.94129171265,19645.66887078554,30107.98844551661,34008.03324047005,33100.36854261005,32594.7419128137,35094.51674332754,35605.44232551865,5.292307692307692,4.776119402985074,3.434108527131783,2.336842105263158,2.042654028436019,1.795121951219512,1.92156862745098,1.793577981651376,1.615384615384615,2.861538461538462,3.611940298507463,3.224806201550388,2.663157894736842,2.459715639810427,2.463414634146341,2.450980392156863,2.330275229357798,2.081447963800905,3.977777777777777,2.604892205638474,2.520241171403962,2.360380116959064,2.569905213270142,2.336314363143631,2.235021786492375,2.288608562691132,2.356083459024636,18.76923076923077,21.16417910447761,16.94573643410853,13.37894736842105,12.23222748815166,11.66829268292683,11.9656862745098,11.60550458715596,10.65158371040724,73.51934173846156,78.31883431343283,61.17481801550387,46.23600412105263,41.66804694312796,39.10804543414634,40.71483409803921,39.35553681192661,34.92845705882353,190.2365280972182,244.4971247777356,195.0489082946652,160.799450256026,145.6402844606059,145.9212274684009,149.4319791326632,144.4704408879427,135.644646055329,7.532241046153844,7.60892328358209,7.544287503875969,7.5283044,7.520620492890995,7.519249912195121,7.409409333333333,7.412943247706422,7.399034135746606,5.991815384615385,6.289283582089552,6.11109457364341,6.002981578947368,5.959005687203791,5.949063414634145,5.862774509803921,5.850853669724769,5.829667420814479,5.930615384615385,6.141044776119402,6.001705426356589,5.920684210526315,5.890663507109005,5.880780487804878,5.78186274509804,5.776192660550459,5.756108597285068,1.325472070377908,1.728623863223881,1.432548682831644,1.221510420029779,1.128376034172479,1.136465571843151,1.169558204807328,1.13752650695567,1.092833589307421,163.4977915083918,144.1931536076515,152.2920067502755,158.4630970816664,161.1755129880097,161.4652124029759,159.7781466314397,160.9840217583832,161.1105987580029,1.067625645769698,-0.5949054159425622,0.1455241616943717,-0.2497281288984382,0.4053270322081324,-0.2991229650512942,-0.0261241331238048,0.2659828219827673,-0.4276640696302095,219.3846153846154,75.98816568047337,40.92899408284021,-48.81656804733728,-65.86390532544378,-109.905325443787,-29.66863905325444,-37.05917159763314,-19.61538461538461,38.24615384615385,12.85396449704142,-0.8885207100591686,-4.411834319526625,-6.999053254437868,-2.976331360946745,-10.2494674556213,-17.16402366863905,-11.60615384615385,99.53846153846158,-5.143491124260352,21.05358316896778,-21.25986193293886,12.58070348454964,-38.03155818540434,-6.38823142669297,-10.2388231426693,-16.57478632478632,475.3846153846154,19.37278106508874,52.39053254437866,-77.4319526627219,-41.55621301775149,-157.1360946745562,-45.1301775147929,-12.36686390532544,-174.3076923076923,2260.9375944,92.3414644799993,233.4469397599992,-362.4710148000005,-203.4197319600002,-724.4765284000002,-213.7830480400001,-58.80747167999999,-840.55996976,3287.145122844882,87.32108231077564,-126.6128688845834,-376.5906983476908,-395.2066089031526,-194.8607944139952,-326.1101094165923,-61.07960798025533,-1554.505602751402,4.960588061538459,-0.0972795095857985,1.680517231715976,-1.341023687573964,0.3687252156213023,-2.317334040236685,-0.751366285443787,-3.836023668668531e-05,-0.9329228553846154,7.348615384615379,0.0547195266272239,2.259701775147934,-1.8227449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+B3DB_regression_extended_316,bromocriptine,"5-bromo-n-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|2443.0|,-1.1,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",R2|R2|R8|R12|R21|R25|R27|R27|R35|R47|R40|,testing,,35.01949938237629,27.29621324051094,0,1,55.13752764894597,2.684106087480341,5.204743342080038,55.13752764894597,1.282268084859208,4.73486925551037,4.586576394184656,0.1066645673066199,2.981748884842483,1331.232574860279,30.95889708977393,8.652475562764753,9,10,83,43,0,0,11,40,0,32,5,5,0,0,0,0,1,0,1,571.0672153635117,612.0370370370371,1021.074074074074,1159.592592592593,1178.592592592593,1023.888888888889,806.5555555555555,728.7777777777778,701.0370370370371,296,396,705,849,908,875,820,790,720,349.1754972565158,245.1219135802469,459.5686728395061,689.016975308642,900.8287037037036,1015.376543209876,912.3333333333334,876.8225308641975,769.395061728395,2982,2332,4012,5081,5536,5631,5113,4396,3756,13302.563898,8975.792748,15409.796213,19092.313137,20481.40889799999,20770.825819,18399.30618,14792.276835,12969.883941,17797.82384687534,23318.50998790511,38017.32518067612,48091.85442655481,51985.87813035568,51409.27353127488,50469.99430813633,47647.56010484835,42079.91616544581,638.1637929999999,691.118302,1319.635208,1888.90531,2293.958674,2304.29134,2290.54849,2468.327794,2293.57761,515.8176000000001,578.0425,1088.5486,1543.2752,1857.775,1870.7202,1853.8078,1972.1758,1811.1579,509.4821000000001,565.083,1070.3868,1520.5878,1836.9999,1851.1336,1831.881,1950.8379,1792.0939,125.59783619396,161.091492056,266.762936601829,345.899162038017,374.881512279242,374.237873379658,374.970933221413,370.937014084638,332.711294613202,13577.14808935246,13103.68227311605,26412.90785585373,38366.10129072242,47542.8629736788,47205.51838726501,47111.67303335442,52618.22106277085,50668.60358015681,6.880327895945923,6.876820640865585,6.006318082788671,4.771985977747295,4.022500316015674,3.518518518518519,2.752749336367084,2.270335756317065,2.28350826396429,3.566265060240964,4.449438202247191,4.147058823529412,3.493827160493827,3.098976109215017,3.006872852233677,2.798634812286689,2.461059190031153,2.345276872964169,4.206933701885732,2.754178804272438,2.703345134350036,2.835460803739267,3.074500695234484,3.489266471511603,3.113765642775882,2.731534364062921,2.506172839506173,35.9277108433735,26.20224719101124,23.6,20.90946502057613,18.89419795221843,19.35051546391752,17.45051194539249,13.69470404984424,12.23452768729642,160.2718541927711,100.8516039101124,90.64586007647058,78.56918986419753,69.90241944709895,71.37740831271476,62.79626682593857,46.08185929906541,42.24717896091205,214.4316126129559,262.0057302011811,223.6313245922125,197.9088659529005,177.4262052230569,176.6641702105666,172.2525403008066,148.4347666817706,137.0681308320711,7.688720397590361,7.76537417977528,7.762560047058824,7.773272880658435,7.829210491467575,7.918526941580756,7.817571638225255,7.689494685358255,7.470936840390878,6.214669879518073,6.494859550561798,6.40322705882353,6.350926748971194,6.340529010238908,6.42859175257732,6.326989078498293,6.143849844236759,5.899537133550488,6.138338554216868,6.349247191011235,6.296392941176471,6.257562962962962,6.26962423208191,6.361283848797251,6.252153583617747,6.077376635514018,5.837439413680781,1.513226942095904,1.810016764674157,1.569193744716641,1.423453341720234,1.279459086277276,1.286040801991952,1.279764277206188,1.155567022070523,1.083750145319876,163.5800974620778,147.2323850911916,155.3700462109043,157.8851904968001,162.262330968187,162.2182762448969,160.7906929466021,163.9196917843328,165.0443113360157,1.479680003441991,-1.023416106289184,0.2976941450465812,0.1842591097544138,-0.3512405106543975,0.1999601452063116,0.1136322527145131,-0.3242560125460922,0.2942807963823294,323.7995603814435,143.1755288295828,173.4350320116303,84.94905179745211,-49.59467001826532,-276.2926924117711,-338.7829788089837,-180.4247826747518,118.2793228544103,66.55421686746989,33.50210480476121,17.74437509072433,1.088256641021908,-19.49862098998404,-49.7141820293221,-44.31789809841777,-13.54100740310639,19.082595442009,129.3862900160312,-9.119339622359732,21.9789830649884,0.2755901388289028,-6.024134828271377,27.86008659806566,-50.38968964011133,-68.24268622409713,18.99467847591466,1572.795180722892,27.50878211641753,297.3110756278125,79.87676005225731,40.51821744810576,-228.077079401945,-514.3372042386412,-957.846421831906,216.4563797358106,8139.804678289158,129.4623724851209,1417.674016696908,374.2968940329508,200.4613938226155,-1068.325605917405,-2441.834210611119,-4703.3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+B3DB_regression_extended_317,bromocriptine,"(6ar,9r)-5-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,31101.0|31101.0|,-1.1,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",R39|R50|,testing,,35.01949938237629,27.29621324051094,0,1,55.13752764894597,2.684106087480341,5.204743342080038,55.13752764894597,1.282268084859208,4.73486925551037,4.586576394184656,0.1066645673066199,2.981748884842483,1331.232574860279,30.95889708977393,8.652475562764753,9,10,83,43,0,0,11,40,0,32,5,5,0,0,0,0,1,0,1,571.0672153635117,612.0370370370371,1021.074074074074,1159.592592592593,1178.592592592593,1023.888888888889,806.5555555555555,728.7777777777778,701.0370370370371,296,396,705,849,908,875,820,790,720,349.1754972565158,245.1219135802469,459.5686728395061,689.016975308642,900.8287037037036,1015.376543209876,912.3333333333334,876.8225308641975,769.395061728395,2982,2332,4012,5081,5536,5631,5113,4396,3756,13302.563898,8975.792748,15409.796213,19092.313137,20481.40889799999,20770.825819,18399.30618,14792.276835,12969.883941,17797.82384687534,23318.50998790511,38017.32518067612,48091.85442655481,51985.87813035568,51409.27353127488,50469.99430813633,47647.56010484835,42079.91616544581,638.1637929999999,691.118302,1319.635208,1888.90531,2293.958674,2304.29134,2290.54849,2468.327794,2293.57761,515.8176000000001,578.0425,1088.5486,1543.2752,1857.775,1870.7202,1853.8078,1972.1758,1811.1579,509.4821000000001,565.083,1070.3868,1520.5878,1836.9999,1851.1336,1831.881,1950.8379,1792.0939,125.59783619396,161.091492056,266.762936601829,345.899162038017,374.881512279242,374.237873379658,374.970933221413,370.937014084638,332.711294613202,13577.14808935246,13103.68227311605,26412.90785585373,38366.10129072242,47542.8629736788,47205.51838726501,47111.67303335442,52618.22106277085,50668.60358015681,6.880327895945923,6.876820640865585,6.006318082788671,4.771985977747295,4.022500316015674,3.518518518518519,2.752749336367084,2.270335756317065,2.28350826396429,3.566265060240964,4.449438202247191,4.147058823529412,3.493827160493827,3.098976109215017,3.006872852233677,2.798634812286689,2.461059190031153,2.345276872964169,4.206933701885732,2.754178804272438,2.703345134350036,2.835460803739267,3.074500695234484,3.489266471511603,3.113765642775882,2.731534364062921,2.506172839506173,35.9277108433735,26.20224719101124,23.6,20.90946502057613,18.89419795221843,19.35051546391752,17.45051194539249,13.69470404984424,12.23452768729642,160.2718541927711,100.8516039101124,90.64586007647058,78.56918986419753,69.90241944709895,71.37740831271476,62.79626682593857,46.08185929906541,42.24717896091205,214.4316126129559,262.0057302011811,223.6313245922125,197.9088659529005,177.4262052230569,176.6641702105666,172.2525403008066,148.4347666817706,137.0681308320711,7.688720397590361,7.76537417977528,7.762560047058824,7.773272880658435,7.829210491467575,7.918526941580756,7.817571638225255,7.689494685358255,7.470936840390878,6.214669879518073,6.494859550561798,6.40322705882353,6.350926748971194,6.340529010238908,6.42859175257732,6.326989078498293,6.143849844236759,5.899537133550488,6.138338554216868,6.349247191011235,6.296392941176471,6.257562962962962,6.26962423208191,6.361283848797251,6.252153583617747,6.077376635514018,5.837439413680781,1.513226942095904,1.810016764674157,1.569193744716641,1.423453341720234,1.279459086277276,1.286040801991952,1.279764277206188,1.155567022070523,1.083750145319876,163.5800974620778,147.2323850911916,155.3700462109043,157.8851904968001,162.262330968187,162.2182762448969,160.7906929466021,163.9196917843328,165.0443113360157,1.479680003441991,-1.023416106289184,0.2976941450465812,0.1842591097544138,-0.3512405106543975,0.1999601452063116,0.1136322527145131,-0.3242560125460922,0.2942807963823294,323.7995603814435,143.1755288295828,173.4350320116303,84.94905179745211,-49.59467001826532,-276.2926924117711,-338.7829788089837,-180.4247826747518,118.2793228544103,66.55421686746989,33.50210480476121,17.74437509072433,1.088256641021908,-19.49862098998404,-49.7141820293221,-44.31789809841777,-13.54100740310639,19.082595442009,129.3862900160312,-9.119339622359732,21.9789830649884,0.2755901388289028,-6.024134828271377,27.86008659806566,-50.38968964011133,-68.24268622409713,18.99467847591466,1572.795180722892,27.50878211641753,297.3110756278125,79.87676005225731,40.51821744810576,-228.077079401945,-514.3372042386412,-957.846421831906,216.4563797358106,8139.804678289158,129.4623724851209,1417.674016696908,374.2968940329508,200.4613938226155,-1068.325605917405,-2441.834210611119,-4703.364775226738,1070.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+B3DB_regression_extended_417,bis(chloroethyl)nitrosourea (carmustine) (bcnu),"1,3-bis(2-chloroethyl)-1-nitrosourea",O=NN(CCCl)C(=O)NCCCl,2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|2578.0|,-0.52,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",R3|R11|R12|R17|R21|R25|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R8|R27|R40|,testing,,7.847124278273323,8.238395210512058,0,0,14.38468519727399,2.167250648344347,4.334501296688692,14.38468519727399,1.198723766439499,3.307554388455831,3.005903267967754,0.2504919389973128,1.282899667955516,51.35489213032048,4.279574344193374,4.121081758938685,0,0,21,12,0,0,7,9,0,5,3,2,0,0,0,2,0,0,2,171.2098765432099,144.1111111111111,171.1111111111111,161.0,138.1111111111111,51.0,23.0,7.777777777777778,0.6049382716049383,55,66,89,92,74,55,41,27,9,141.6494817863131,75.95370370370371,109.3364197530864,141.5216049382716,191.5349794238683,127.3148148148148,60.16975308641975,46.83950617283951,11.19356805365036,1042,652,821,898,895,938,508,456,361,4344.394330000002,2536.494241,3006.096238,3303.879635,3347.560875,3603.691106,1883.734944,1650.489698,1403.701156,4568.004199044966,4835.427857849492,6106.96541305066,6270.049030322596,5876.609835647219,4893.571636391689,3567.93040802364,2626.514215308117,1128.95039236376,179.6283460000001,166.374928,281.65726,331.824256,291.972014,259.173242,189.517322,168.971726,74.97828100000001,147.4357000000001,140.1682,230.7634,268.903,240.9941,212.187,150.3809000000001,131.0904,57.15360000000001,143.6025,137.0239,225.2899,263.8531,238.2421,207.6202,146.0121,125.079,52.27290000000001,32.367224143641,33.28036677999999,45.725818879396,44.83171964449,39.775994115698,33.396377061698,29.373561221094,23.924611410792,12.345286579396,3639.172264337041,3185.3918291175,5772.098106054556,7032.868588158601,5748.069538727588,5094.902292279348,4037.126009319684,3636.190911937752,1613.188345514256,8.152851263962376,7.205555555555556,5.032679738562091,4.025,4.185185185185185,1.758620689655172,0.9583333333333334,0.3703703703703703,0.0672153635116598,2.619047619047619,3.3,2.617647058823529,2.3,2.242424242424242,1.896551724137931,1.708333333333333,1.285714285714286,1.0,6.74521341839586,3.797685185185185,3.215777051561365,3.53804012345679,5.804090285571768,4.390166028097062,2.50707304526749,2.230452674897119,1.243729783738929,49.61904761904762,32.6,24.14705882352941,22.45,27.12121212121212,32.3448275862069,21.16666666666667,21.71428571428572,40.11111111111112,206.8759204761906,126.82471205,88.41459523529412,82.596990875,101.4412386363636,124.2652105517242,78.48895599999999,78.59474752380953,155.9667951111112,217.5240094783317,241.7713928924746,179.6166297956077,156.7512257580649,178.0790859287036,168.7438495307479,148.663767000985,125.0721054908627,125.4389324848622,8.553730761904765,8.3187464,8.284037058823529,8.2956064,8.847636787878788,8.937008344827587,7.896555083333333,8.046272666666667,8.330920111111112,7.02074761904762,7.00841,6.787158823529412,6.722574999999999,7.302851515151516,7.316793103448276,6.265870833333334,6.242400000000001,6.350400000000001,6.838214285714287,6.851195,6.626173529411765,6.596327500000001,7.219457575757575,7.159317241379311,6.0838375,5.956142857142857,5.8081,1.541296387792428,1.664018339,1.344877025864588,1.12079299111225,1.205333155021152,1.151599209024069,1.22389838421225,1.139267210037714,1.371698508821778,173.2939173493829,159.269591455875,169.7675913545458,175.821714703965,174.1839254159875,175.6862859406672,168.2135837216535,173.151948187512,179.243149501584,0.4253016710940937,-0.3429632133820696,0.2454617135097725,-0.0655524960664579,-0.0981789536166106,0.0605471239076437,-0.0075506918142294,-0.0055636105212372,0.0011492924361418,96.7031158142269,36.96528652613308,45.61764788219815,7.82063772010862,-70.8785588309398,-98.30253912264494,-8.84177374653565,15.52145796590241,23.74628369866465,9.238095238095235,1.820861678004534,-0.7664399092970532,-2.405895691609978,-4.659863945578232,-1.37641723356009,-1.176870748299319,1.904761904761906,2.040816326530613,62.155282658712,7.314258203408378,11.88097761077707,1.600513634300949,-8.235952085452382,-44.493973960056,-4.401161470532429,-0.9482893142015224,6.205986052399926,465.8095238095239,1.229024943310661,-147.5487528344671,-36.87528344671205,-90.51020408163264,36.54875283446714,35.07482993197279,-41.61904761904764,10.79591836734694,2162.694800666668,4.822706555555506,-690.4306162222224,-167.3790932222221,-412.1367296666668,158.4508582222223,165.8934820000001,-188.012552,47.44454399999998,988.002209665952,-115.1691061996232,-346.0109106341545,130.4615200950645,-123.6674239188419,-131.0693962597233,-13.24337223586504,73.67142338131194,31.02616093885528,3.029945809523809,0.1700626575963716,0.2237123083900221,-0.2954842086167804,-1.455263605442176,-0.2167486893424022,0.0251166938775502,0.0319742857142851,0.0016576530612244,4.06822857142857,0.3467489795918353,0.4064489795918374,0.0773265306122455,-2.068802040816333,-1.223706122448984,0.0856244897959236,0.264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