diff --git "a/B3DB_regression_extended_train.csv" "b/B3DB_regression_extended_train.csv"
new file mode 100644--- /dev/null
+++ "b/B3DB_regression_extended_train.csv"
@@ -0,0 +1,143 @@
+NO.,compound_name,IUPAC_name,SMILES,CID,logBB,Inchi,reference,smiles_result,group,comments,SMILES.1,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,LabuteASA,PEOE_VSA1,PEOE_VSA2,PEOE_VSA3,PEOE_VSA4,PEOE_VSA5,PEOE_VSA6,PEOE_VSA7,PEOE_VSA8,PEOE_VSA9,PEOE_VSA10,PEOE_VSA11,PEOE_VSA12,PEOE_VSA13,SMR_VSA1,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,SlogP_VSA10,SlogP_VSA11,EState_VSA1,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,EState_VSA10,VSA_EState1,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9,MDEC-11,MDEC-12,MDEC-13,MDEC-14,MDEC-22,MDEC-23,MDEC-24,MDEC-33,MDEC-34,MDEC-44,MDEO-11,MDEO-12,MDEO-22,MDEN-11,MDEN-12,MDEN-13,MDEN-22,MDEN-23,MDEN-33,MID,AMID,MID_h,AMID_h,MID_C,AMID_C,MID_N,AMID_N,MID_O,AMID_O,MID_X,AMID_X,MPC2,MPC3,MPC4,MPC5,MPC6,MPC7,MPC8,MPC9,MPC10,TMPC10,piPC1,piPC2,piPC3,piPC4,piPC5,piPC6,piPC7,piPC8,piPC9,piPC10,TpiPC10,apol,bpol,nRing,n3Ring,n4Ring,n5Ring,n6Ring,n7Ring,n8Ring,n9Ring,n10Ring,n11Ring,n12Ring,nG12Ring,nHRing,n3HRing,n4HRing,n5HRing,n6HRing,n7HRing,n8HRing,n9HRing,n10HRing,n11HRing,n12HRing,nG12HRing,naRing,n3aRing,n4aRing,n5aRing,n6aRing,n7aRing,n8aRing,n9aRing,n10aRing,n11aRing,n12aRing,nG12aRing,naHRing,n3aHRing,n4aHRing,n5aHRing,n6aHRing,n7aHRing,n8aHRing,n9aHRing,n10aHRing,n11aHRing,n12aHRing,nG12aHRing,nARing,n3ARing,n4ARing,n5ARing,n6ARing,n7ARing,n8ARing,n9ARing,n10ARing,n11ARing,n12ARing,nG12ARing,nAHRing,n3AHRing,n4AHRing,n5AHRing,n6AHRing,n7AHRing,n8AHRing,n9AHRing,n10AHRing,n11AHRing,n12AHRing,nG12AHRing,nFRing,n4FRing,n5FRing,n6FRing,n7FRing,n8FRing,n9FRing,n10FRing,n11FRing,n12FRing,nG12FRing,nFHRing,n4FHRing,n5FHRing,n6FHRing,n7FHRing,n8FHRing,n9FHRing,n10FHRing,n11FHRing,n12FHRing,nG12FHRing,nFaRing,n4FaRing,n5FaRing,n6FaRing,n7FaRing,n8FaRing,n9FaRing,n10FaRing,n11FaRing,n12FaRing,nG12FaRing,nFaHRing,n4FaHRing,n5FaHRing,n6FaHRing,n7FaHRing,n8FaHRing,n9FaHRing,n10FaHRing,n11FaHRing,n12FaHRing,nG12FaHRing,nFARing,n4FARing,n5FARing,n6FARing,n7FARing,n8FARing,n9FARing,n10FARing,n11FARing,n12FARing,nG12FARing,nFAHRing,n4FAHRing,n5FAHRing,n6FAHRing,n7FAHRing,n8FAHRing,n9FAHRing,n10FAHRing,n11FAHRing,n12FAHRing,nG12FAHRing,nRot,RotRatio,SLogP,SMR,TopoPSA(NO),TopoPSA,GGI1,GGI2,GGI3,GGI4,GGI5,GGI6,GGI7,GGI8,GGI9,GGI10,JGI1,JGI2,JGI3,JGI4,JGI5,JGI6,JGI7,JGI8,JGI9,JGI10,JGT10,Diameter,Radius,TopoShapeIndex,PetitjeanIndex,Vabc,VAdjMat,MWC01,MWC02,MWC03,MWC04,MWC05,MWC06,MWC07,MWC08,MWC09,MWC10,TMWC10,SRW02,SRW03,SRW04,SRW05,SRW06,SRW07,SRW08,SRW09,SRW10,TSRW10,MW,AMW,WPath,WPol,Zagreb1,Zagreb2,mZagreb1,mZagreb2,ClusterNo,MolCount
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3-o-glucoside,"(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,441667.0|,0.15,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",R20|,C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,testing,,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,25.1505049090385,19.72492072065195,0,1,40.86697488607296,2.491215927172453,4.982431854344906,40.86697488607296,1.27709296518978,4.402128290517025,4.946572028102684,0.1545803758782089,2.761845626908619,258.9318776711468,8.091621177223338,6.719715816334518,16,17,53,32,0,0,11,21,0,21,0,11,0,0,0,0,0,0,0,544.0,504.0,775.0,979.0,863.0,801.0,813.0,847.0,813.0,195,249,387,446,428,416,416,437,422,402.6388888888889,232.8333333333334,375.9444444444445,656.9444444444446,657.0833333333334,552.9444444444445,496.3333333333334,549.3333333333334,631.2222222222222,1481,1570,2451,3076,2850,2586,2600,2837,2857,5866.531896000002,6006.250467,9316.2866,11477.714059,10409.613132,9460.711057,9672.678288,10558.875824,10407.895777,11926.91211639339,15279.7530236179,23040.09567126321,26940.21761603627,25443.81584474464,24082.08447634121,24745.37479103817,26643.57943820395,26760.79733776022,446.3074559999998,467.123772,763.3866320000001,1115.721916,1188.775056,1101.079636,987.74532,1052.981648,1170.27094,368.3620999999999,392.8345,639.4926,922.7953,972.2817,897.0860999999999,811.2538999999999,867.4873999999999,959.5893999999998,367.6399999999999,386.85,630.44,917.13,968.2,892.81,803.44,858.3199999999999,952.07,74.97901500182897,96.07187991799998,145.880734402849,171.955779612188,166.42688704898,159.546251568376,163.449266047584,175.554366475037,177.767052195037,8585.91631422673,8281.5554095369,13728.87859921085,20809.05581291964,22923.67842340323,21533.78972243873,18940.56605027544,20001.40802722824,22418.15198452214,10.26415094339623,9.0,8.423913043478262,7.416666666666667,6.077464788732394,6.022556390977444,6.71900826446281,6.565891472868217,5.725352112676056,3.679245283018868,4.446428571428571,4.206521739130435,3.378787878787879,3.014084507042253,3.12781954887218,3.43801652892562,3.387596899224806,2.971830985915493,7.596960167714885,4.157738095238096,4.086352657004831,4.976851851851853,4.627347417840376,4.157477025898078,4.101928374655648,4.258397932816537,4.445226917057902,27.94339622641509,28.03571428571428,26.64130434782609,23.3030303030303,20.07042253521127,19.44360902255639,21.48760330578513,21.99224806201551,20.11971830985916,110.6892810566038,107.254472625,101.2639847826087,86.95237923484848,73.30713473239436,71.13316584210527,79.93948998347106,81.8517505736434,73.2950406830986,225.0360776677998,272.8527325646054,250.4358225137305,204.0925576972444,179.1818017235538,181.0683043333925,204.5072296780014,206.5393754899531,188.4563192800016,8.420895396226411,8.34149592857143,8.297680782608696,8.452438757575758,8.371655323943662,8.278794255639097,8.163184462809918,8.162648434108526,8.241344647887322,6.95022830188679,7.014901785714286,6.951006521739131,6.990873484848485,6.847054225352112,6.745008270676691,6.704577685950412,6.724708527131781,6.757671830985914,6.936603773584904,6.908035714285715,6.852608695652174,6.947954545454545,6.818309859154929,6.712857142857143,6.640000000000001,6.653643410852712,6.704718309859154,1.414698396260924,1.71556928425,1.585660156552706,1.302695300092333,1.172020331330845,1.199595876453955,1.350820380558546,1.360886561821992,1.251880649260824,161.9984210231459,147.8849180274447,149.2269412957701,157.6443622190882,161.434355094389,161.9081934017949,156.5336037212846,155.0496746296763,157.8743097501559,3.132508177198934,-1.470861399126151,-0.3150907563852386,0.7844366554827866,-0.2370047794396508,-0.3481853521857294,-0.1812359630093053,0.2554167818418185,-0.5232660012764452,234.8679245283019,-0.1623353506585911,-23.94054823780704,7.630829476682112,-21.06123175507298,2.105019579921686,11.73549305802778,-21.11249555001779,-87.96689213243147,38.75471698113208,12.31577073691705,-6.25347098611606,-4.464578141687436,1.864720541117834,11.40797436810253,-1.647561409754365,-13.72374510501958,-23.02207191171235,156.7138364779874,-47.27939954906847,-32.59393417981884,14.68073849926822,-2.684031486096277,-10.36312843637515,2.28172342866184,6.956993394248641,-36.44346544836043,439.0188679245284,-38.189747241011,-36.78746885012454,-8.782840868636479,-51.48451406194375,13.04699181203276,34.99466002135993,8.0484158063368,-150.8996084015664,2056.162564981132,-158.6740915461016,-166.7436108351723,-51.09350895300786,-239.9779326664293,81.14839363225332,168.3958163260947,25.9455001779995,-717.5378265343537,2387.078306488209,395.9762387535566,-193.3580415570384,-276.8258120155873,-147.7668558901247,807.7899385698619,283.934075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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|,CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)CO)O)O,testing,,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,99.6191141140823,59.72025567881459,0,2,162.8870362076019,2.522598677318749,5.045197354637498,162.8870362076019,1.282575088248833,5.768181487463401,7.460654813763396,0.0587453134941999,4.551245180471958,156758.4922672507,1234.318836750005,14.50406362763573,42,42,229,127,0,17,39,102,0,88,10,27,0,0,0,2,0,0,2,1909.20987654321,1804.222222222222,2712.666666666667,3576.0,4059.111111111111,4989.222222222223,5628.555555555556,6211.888888888889,6426.666666666667,784,1012,1630,2043,2333,2659,3070,3441,3629,1323.010592897424,812.6522633744855,1401.475308641975,2269.87962962963,2640.389917695473,3262.215020576132,3482.68621399177,4028.4670781893,4582.732510288066,6066,6315,9814,12927,14352,17073,19478,22212,23993,24185.382693,24049.082601,36848.475118,47866.337149,52811.543182,63626.72517899999,72574.832927,82763.094856,88754.86708499998,49723.66391297656,63746.92390113797,96832.97541368502,122401.7290718704,137925.3878429875,158668.1497186029,183778.6758685048,209229.1280772913,223669.0478611789,1835.512678,1927.436112,3394.417568,5023.929486,5942.530148,6505.686887999999,7323.319329999999,8250.985686,9200.027506,1497.7944,1615.779,2810.956,4113.665799999999,4834.2993,5328.9323,6010.633100000001,6777.7893,7536.455600000001,1484.6968,1584.011,2765.704,4065.5573,4780.814,5270.1451,5939.4815,6691.1961,7441.6702,329.745024294598,423.301115642,658.100493606621,844.115124615863,952.585889893407,1078.864761014068,1249.33514846037,1421.744112681823,1537.879963898256,37475.4080427947,35743.5818832534,65590.34482683602,99673.34326453916,120345.0920271755,129351.8539086536,144856.6291242868,162026.2421781437,181393.5109948426,8.33716103293978,7.486399262332872,6.352849336455894,5.70334928229665,5.441167709264224,6.1747799779978,6.185225885225885,6.060379403794038,5.63248612328367,3.423580786026201,4.199170124481328,3.817330210772834,3.258373205741627,3.127345844504021,3.290841584158416,3.373626373626374,3.357073170731707,3.180543382997371,5.777338833613205,3.372001092840189,3.282143579957788,3.620222694784097,3.539396672514039,4.037394827445707,3.827127707683264,3.930211783599317,4.016417625142915,26.48908296943232,26.20331950207469,22.98360655737705,20.61722488038277,19.23860589812332,21.1299504950495,21.4043956043956,21.67024390243902,21.02804557405785,105.613024860262,99.78872448547718,86.29619465573771,76.34184553269537,70.79295332707774,78.74594700371286,79.75256365604395,80.74448278634146,77.7869124320771,217.133903550116,264.5100576810704,226.7751180648361,195.218068695168,184.8865788779994,196.3714724240135,201.9545888664888,204.1259786119915,196.028963944942,8.015339205240172,7.997660215767635,7.949455662763466,8.012646708133971,7.965858107238605,8.051592683168316,8.047603659340659,8.049742132682926,8.063126648553899,6.5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+44,cyclosporine 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+46,cyclosporin 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+47,cyclosporin 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+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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+70,4-epiminocycline,"(4r,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide",CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,54749602.0|,-0.52,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23-/m0/s1",R25|,CN(C)[C@@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C,testing,,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,26.06706026873231,21.4577959489597,0,1,40.13732451956772,2.651874786753945,5.303749573507888,40.13732451956772,1.216282561199022,4.443841252966623,4.814011485216283,0.1458791359156449,2.765453193625293,301.3539007097785,9.131936385144805,6.902207792435114,6,6,60,33,0,0,10,27,0,23,3,7,0,0,0,0,0,0,0,516.0,499.0,795.0,1077.0,1142.0,966.0,778.0,622.0,573.0,215,278,487,603,661,614,573,443,383,407.9513888888889,227.3888888888889,369.9861111111112,631.0277777777778,963.7083333333331,948.5833333333334,916.8055555555557,752.3888888888889,572.5277777777778,1450,1594,2568,3582,4130,3844,3438,2629,2223,5725.872665000003,6043.620051999998,9751.193797999998,13404.722755,15202.44726,13623.275833,12178.492101,8793.481813999999,8004.310837,12824.82779828525,16595.00683702439,26746.33359994356,36071.26702729105,39846.54795835893,38724.34487355859,34568.85521006485,28162.5325624785,22217.43076650682,478.8973159999998,501.436248,875.9988960000001,1252.63418,1686.802392,1794.64286,1756.689676,1563.153008,1243.640972,390.7975,420.181,724.5246,1038.1848,1378.3004,1461.133,1412.574,1254.8488,983.6676,388.4547,412.283,712.5219999999999,1021.373,1364.2,1449.8749,1401.779,1249.206,976.7069,84.281676430923,110.580627054,179.952645532735,243.983468848792,274.329500612017,272.998810626376,248.864678277299,206.119915795168,165.494504010883,9840.925983772224,9360.0802860631,17305.49557706604,23842.98751247454,33599.68271207332,35850.34010671223,36683.7668680489,32381.24202191122,27457.84052496929,8.6,7.920634920634921,7.098214285714286,6.816455696202532,5.386792452830188,4.331838565022421,3.473214285714286,3.18974358974359,3.49390243902439,3.583333333333333,4.412698412698413,4.348214285714286,3.816455696202532,3.117924528301887,2.753363228699552,2.558035714285714,2.271794871794872,2.335365853658537,6.799189814814815,3.609347442680776,3.303447420634921,3.993846694796062,4.545794025157233,4.253736920777279,4.092881944444445,3.858404558404558,3.491023035230353,24.16666666666667,25.3015873015873,22.92857142857143,22.67088607594937,19.4811320754717,17.23766816143498,15.34821428571429,13.48205128205128,13.55487804878049,95.43121108333338,95.930477015873,87.0642303392857,84.84001743670885,71.70965688679244,61.09092301793722,54.3682683080357,45.09477853333333,48.80677339634146,213.7471299714209,263.4128069368952,238.8065499994961,228.2991584005762,187.9554148979195,173.6517707334466,154.3252464735038,144.4232439101462,135.4721388201636,7.98162193333333,7.959305523809524,7.821418714285715,7.928064430379747,7.956615056603773,8.047725829596413,7.842364625,8.01616927179487,7.583176658536586,6.513291666666666,6.669539682539682,6.468969642857142,6.57078987341772,6.501416981132076,6.55216591928251,6.306133928571429,6.43512205128205,5.997973170731707,6.474245,6.544174603174604,6.361803571428571,6.464386075949367,6.434905660377359,6.501681165919282,6.257941964285714,6.406184615384614,5.95552987804878,1.40469460718205,1.75524804847619,1.60672004939942,1.544199169929063,1.294007078358571,1.224209913122762,1.111003028023656,1.05702520920599,1.009112829334652,164.0154330628704,148.5727029533826,154.5133533666611,150.904984256168,158.4890693965723,160.7638569807724,163.7668163752183,166.0576513944165,167.4258568595688,2.180003419327599,-1.045167464571243,-0.1673154641099273,-0.3860576286999175,0.7699012088558457,-0.0696219529994293,0.0498601221299919,-0.9161613562466172,1.208303786386247,267.9333333333333,86.43666666666667,82.79111111111112,75.10888888888891,23.80222222222224,-163.6522222222222,-79.11777777777777,-139.4833333333333,187.6155555555556,51.64999999999998,30.41750000000001,11.47000000000001,-9.644999999999994,-24.07999999999999,-29.5825,-13.41,15.23749999999999,-3.760000000000002,173.5846064814816,-24.57598958333333,15.26822530864198,5.868522376543212,98.86251543209876,-72.25172260802469,63.91689043209877,-166.5084201388889,104.8702469135803,473.9333333333334,-10.86333333333332,163.0577777777778,21.64222222222224,149.3688888888889,-340.8522222222222,47.84888888888889,-474.65,514.7488888888888,2237.694410183334,-39.2252666258333,791.9021322744445,83.99378046722225,669.5461671022224,-1619.998127131388,210.481647148889,-2209.771587995833,2421.428737732222,2849.801431010357,268.8063765587515,1632.596783388207,-626.7728781540314,-392.2103990827989,-1896.06441976615,-370.9555912189155,-1330.293250427453,2084.149374344526,6.80459593333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+76,tretinoin,"(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic 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+424,11-cis retinoic acid,"3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic 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+80,alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone,n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine 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+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] 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+548,vinblastine,"methyl 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+161,zinc40135788,"(2r)-2-bromo-1,1,1,2-tetrafluoroethane",F[C@H](Br)C(F)(F)F,76961009.0|,0.27,"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",R48|,[C@@H](C(F)(F)F)(F)Br,testing,,F[C@H](Br)C(F)(F)F,4.87656659757667,5.209851870244288,0,0,6.60272049554314,2.175327747161075,4.350655494322151,6.60272049554314,0.9432457850775914,2.792780836469296,2.453689277364977,0.350527039623568,0.5409177754924674,14.73033775838633,2.104333965483761,2.333234216238047,0,0,8,7,0,0,5,1,0,2,0,0,0,0,4,0,1,0,5,221.0672153635117,117.7777777777778,240.8518518518518,152.4444444444444,0.0,0.0,0.0,0.0,0.0,31,33,27,9,0,0,0,0,0,261.4741083676269,45.08641975308642,254.1643518518519,241.5555555555556,0.0,0.0,0.0,0.0,0.0,1622,468,1034,1215,0,0,0,0,0,8117.950818599081,2028.8574363408,4585.153319508509,5694.414371604509,0.0,0.0,0.0,0.0,0.0,2289.702033387559,2179.367892274244,2861.927335871091,1812.364821631994,0.0,0.0,0.0,0.0,0.0,96.161457,67.43352200000001,139.480654,117.732,0.0,0.0,0.0,0.0,0.0,89.9682,60.2565,128.324,109.1316,0.0,0.0,0.0,0.0,0.0,92.0876,59.6,130.062,111.192,0.0,0.0,0.0,0.0,0.0,16.565908904849,12.71670431,14.962523661,7.141508103,0.0,0.0,0.0,0.0,0.0,1792.288074004249,1197.6876553029,2584.9568919867,2238.9191615412,0.0,0.0,0.0,0.0,0.0,27.63340192043896,16.82539682539683,20.07098765432099,16.93827160493827,,,,,,3.875,4.714285714285714,2.25,1.0,,,,,,32.68426354595336,6.440917107583774,21.18036265432099,26.8395061728395,,,,,,202.75,66.85714285714286,86.16666666666667,135.0,,,,,,1014.743852324885,289.8367766201142,382.0961099590425,632.7127079560565,,,,,,286.2127541734449,311.338270324892,238.4939446559243,201.3738690702216,,,,,,12.020182125,9.633360285714287,11.62338783333333,13.08133333333333,,,,,,11.246025,8.608071428571428,10.69366666666667,12.12573333333334,,,,,,11.51095,8.514285714285714,10.8385,12.35466666666666,,,,,,2.070738613106125,1.816672044285714,1.24687697175,0.7935009003333333,,,,,,224.0360092505311,171.0982364718429,215.413074332225,248.7687957268,,,,,,0.390033758668297,-0.1522588826499512,-0.1317603727326998,0.0890023760485026,0.0,0.0,0.0,0.0,0.0,65.66529492455419,5.796982167352537,7.748971193415641,-46.37860082304527,0.0,0.0,0.0,0.0,0.0,9.875,-3.765625,-4.6875,3.515625,0.0,0.0,0.0,0.0,0.0,93.58826303155008,-11.40220443244169,2.335583847736618,-37.72751093106997,0.0,0.0,0.0,0.0,0.0,740.0,-20.25,-289.0,-60.75,0.0,0.0,0.0,0.0,0.0,4026.10068441074,-112.4649984383428,-1552.621881774,-347.9634619930275,0.0,0.0,0.0,0.0,0.0,290.0742667697818,-22.74917407065838,-137.5143140555747,15.22635474134214,0.0,0.0,0.0,0.0,0.0,2.979730875,-0.4447222656249996,-0.2919351874999998,-0.7532079843750005,0.0,0.0,0.0,0.0,0.0,4.29415,-0.5220062500000001,-0.1870750000000003,-1.43799375,0.0,0.0,0.0,0.0,0.0,5.363149999999997,-0.6280562499999993,-0.0246750000000004,-2.028843749999999,0.0,0.0,0.0,0.0,0.0,5.789986273242874,-0.2594892514507659,-1.201360286409187,-1.434143598761484,0.0,0.0,0.0,0.0,0.0,62.86113754601783,-11.85222029905391,-9.183512700646675,-10.39483577330833,0.0,0.0,0.0,0.0,0.0,0.0487542198335371,-0.021751268949993,-0.0109800310610583,0.009889152894278,,,,,,8.208161865569274,0.828140309621791,0.6457475994513034,-5.153177869227252,,,,,,1.234375,-0.5379464285714286,-0.390625,0.390625,,,,,,11.69853287894376,-1.62888634749167,0.1946319873113848,-4.191945659007775,,,,,,92.5,-2.892857142857143,-24.08333333333333,-6.75,,,,,,503.2625855513425,-16.06642834833468,-129.3851568145,-38.66260688811417,,,,,,36.25928334622273,-3.249882010094055,-11.45952617129789,1.69181719348246,,,,,,0.372466359375,-0.0635317522321428,-0.0243279322916666,-0.0836897760416667,,,,,,0.53676875,-0.0745723214285714,-0.0155895833333333,-0.1597770833333333,,,,,,0.6703937499999997,-0.0897223214285713,-0.00205625,-0.2254270833333332,,,,,,0.7237482841553592,-0.0370698930643951,-0.1001133572007656,-0.159349288751276,,,,,,7.857642193252229,-1.693174328436273,-0.7652927250538898,-1.154981752589815,,,,,,-0.4461412576031161,-0.2252119118826584,0.2028368606459682,,,,,,0.1008922975916917,0.0786714017129726,-0.6278114337441683,,,,,,-0.4358047016274864,-0.3164556962025316,0.3164556962025316,,,,,,-0.1392385151494945,0.0166372988241716,-0.3583308866492888,,,,,,-0.0312741312741312,-0.2603603603603603,-0.0729729729729729,,,,,,-0.0319245435873865,-0.2570927395144104,-0.0768239245239299,,,,,,-0.0896289642313795,-0.3160439234795762,0.0466588701527302,,,,,,-0.1705704438348454,-0.0653157840415145,-0.2246908316286563,,,,,,-0.1389282096406905,-0.0290433884858858,-0.2976646522982817,,,,,,-0.1338352593957974,-0.0030672272824739,-0.3362607174266366,,,,,,-0.0512193173731072,-0.1383262100822823,-0.2201722508223179,,,,,,-0.2154812202940839,-0.097394702664253,-0.1469883362189306,,,,,,1.837768718880289,1.072060422897327,0.2523215436744518,,,,,,0.4607583037392939,0.8061625235011488,1.677860176867906,,,,,,2.025316455696202,1.151898734177215,0.0,,,,,,0.9687224461771498,0.8604423635288498,1.210403834934862,,,,,,0.6094594594594596,1.102815315315315,1.166666666666667,,,,,,0.6117359025558526,1.09995614707510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+173,(r)-halothane,"(2r)-2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)[C@H](Cl)Br,445258.0|,0.35,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",R48|,[C@@H](C(F)(F)F)(Cl)Br,testing,,FC(F)(F)[C@H](Cl)Br,4.876566597576671,5.209851870244287,0,0,6.602720495543137,2.175327747161074,4.350655494322147,6.602720495543137,0.9432457850775908,2.792780836469295,2.453689277364975,0.3505270396235678,0.5409177754924667,14.73033775838634,2.104333965483764,2.333234216238047,0,0,8,7,0,0,5,1,0,2,0,0,0,0,3,1,1,0,5,172.6721536351166,99.11111111111111,214.3497942386832,21.77777777777778,0.0,0.0,0.0,0.0,0.0,31,33,27,9,0,0,0,0,0,199.2849603718945,36.21399176954733,232.1065100594421,81.85185185185185,0.0,0.0,0.0,0.0,0.0,1830,516,1370,1431,0,0,0,0,0,9013.713994449312,2226.4575655056,6113.88504895491,6632.076579475199,0.0,0.0,0.0,0.0,0.0,2616.628986118502,2367.536977561711,3343.57680730773,2177.349613391368,0.0,0.0,0.0,0.0,0.0,92.237082,65.991872,134.988229,111.432,0.0,0.0,0.0,0.0,0.0,84.11340000000001,58.1655,122.0018,99.3408,0.0,0.0,0.0,0.0,0.0,83.28649999999999,56.425,120.6132,95.571,0.0,0.0,0.0,0.0,0.0,21.008059904849,15.42711431,23.7052887,9.853541103,0.0,0.0,0.0,0.0,0.0,1656.893541981149,1147.5211045519,2421.57447858939,2006.0545539132,0.0,0.0,0.0,0.0,0.0,21.58401920438957,14.15873015873016,17.86248285322359,2.419753086419753,,,,,,3.875,4.714285714285714,2.25,1.0,,,,,,24.91062004648682,5.173427395649618,19.34220917162018,9.094650205761315,,,,,,228.75,73.71428571428571,114.1666666666667,159.0,,,,,,1126.714249306164,318.0653665007999,509.4904207462425,736.8973977194665,,,,,,327.0786232648127,338.2195682231016,278.6314006089775,241.9277348212632,,,,,,11.52963525,9.427410285714286,11.24901908333333,12.38133333333333,,,,,,10.514175,8.309357142857143,10.16681666666667,11.03786666666667,,,,,,10.4108125,8.060714285714285,10.0511,10.619,,,,,,2.626007488106125,2.203873472857143,1.975440725,1.094837900333334,,,,,,207.1116927476436,163.9315863645571,201.7978732157825,222.8949504348,,,,,,0.308867104474752,-0.150168321961763,-0.0509867838085897,0.0467215535329767,0.0,0.0,0.0,0.0,0.0,67.27846364883402,9.714677640603568,56.25925925925926,-99.61316872427984,0.0,0.0,0.0,0.0,0.0,9.875,-3.765625,-4.6875,3.515625,0.0,0.0,0.0,0.0,0.0,86.83125190519739,-6.899241850518207,63.42594735939644,-99.94233146147693,0.0,0.0,0.0,0.0,0.0,772.0,-30.25,-217.0,-138.75,0.0,0.0,0.0,0.0,0.0,4143.894946659219,-160.3110803473617,-1190.843522730226,-720.7928702520215,0.0,0.0,0.0,0.0,0.0,317.4345132884868,-13.15274102532134,-105.2149019372927,-40.34961368162936,0.0,0.0,0.0,0.0,0.0,2.6044215,-0.3615015625000006,0.53923825,-1.4799474375,0.0,0.0,0.0,0.0,0.0,3.7222,-0.3844000000000005,1.414999999999999,-2.8917,0.0,0.0,0.0,0.0,0.0,4.723387499999998,-0.4016390624999994,2.768531249999998,-4.728585937499997,0.0,0.0,0.0,0.0,0.0,6.135566388492874,-0.0939581120445159,1.396548425465812,-4.370373507667733,0.0,0.0,0.0,0.0,0.0,55.99431496988284,-8.327894305933242,20.2256380724908,-39.89490125149898,0.0,0.0,0.0,0.0,0.0,0.038608388059344,-0.021452617423109,-0.0042488986507158,0.0051912837258863,,,,,,8.409807956104252,1.387811091514795,4.688271604938271,-11.06812985825332,,,,,,1.234375,-0.5379464285714286,-0.390625,0.390625,,,,,,10.85390648814967,-0.9856059786454582,5.285495613283037,-11.10470349571966,,,,,,96.5,-4.321428571428571,-18.08333333333333,-15.41666666666667,,,,,,517.9868683324024,-22.90158290676596,-99.23696022751886,-80.08809669466906,,,,,,39.67931416106085,-1.878963003617335,-8.76790849477439,-4.483290409069928,,,,,,0.3255526875,-0.0516430803571429,0.0449365208333333,-0.1644386041666666,,,,,,0.465275,-0.0549142857142857,0.1179166666666666,-0.3212999999999999,,,,,,0.5904234374999997,-0.0573770089285713,0.2307109374999998,-0.5253984374999996,,,,,,0.7669457985616093,-0.0134225874349308,0.1163790354554843,-0.4855970564075259,,,,,,6.999289371235355,-1.189699186561892,1.685469839374234,-4.432766805722109,,,,,,-0.5556465447387938,-0.1100511796603612,0.1344599965662101,,,,,,0.1650229230867815,0.5574766545691799,-1.316097812937514,,,,,,-0.4358047016274864,-0.3164556962025316,0.3164556962025316,,,,,,-0.0908065662553427,0.4869671227639335,-1.023106612153311,,,,,,-0.044781643227239,-0.1873920552677029,-0.1597582037996545,,,,,,-0.0442126708356428,-0.1915820000360251,-0.1546141448575776,,,,,,-0.0473537167500049,-0.220969255143496,-0.1129881023364458,,,,,,-0.1586320197622172,0.1380314847910242,-0.5051059643507524,,,,,,-0.1180254381049611,0.2534343488617841,-0.6905593466229647,,,,,,-0.0971794229096323,0.3907550460342285,-0.8898671768937015,,,,,,-0.0175013507605161,0.1517434943561211,-0.6331569418833156,,,,,,-0.1699742821680072,0.2408058518484645,-0.633316694111725,,,,,,1.982632125098998,0.971294782202816,0.2740041930970247,,,,,,0.3675019369571423,0.3872079272519675,2.308999034919599,,,,,,2.025316455696202,1.151898734177215,0.0,,,,,,0.788182867129319,0.4489037675815581,1.899541635457341,,,,,,0.6567357512953368,1.03896804835924,1.215025906735751,,,,,,0.6547443479247496,1.042634250031522,1.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+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] 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+417,bis(chloroethyl)nitrosourea (carmustine) 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+526,"1,2-dichloroethane","1,2-dichloroethane",ClCCCl,11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|,-0.14,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,C(CCl)Cl,testing,,ClCCCl,2.121320343559643,2.340099943042,0,0,4.472135954999579,1.618033988749894,3.236067977499789,4.472135954999579,1.118033988749895,2.155908692071148,1.94649797893546,0.486624494733865,-0.2502588821133024,5.891992804872071,1.472998201218018,0.8573035455564525,0,0,8,4,0,0,2,4,0,2,0,0,0,0,0,2,0,0,2,9.209876543209877,7.111111111111111,3.111111111111111,0.6049382716049383,0.0,0.0,0.0,0.0,0.0,14,16,18,9,0,0,0,0,0,12.12170400853528,12.28703703703704,17.41975308641975,11.19356805365036,0.0,0.0,0.0,0.0,0.0,654,264,298,361,0,0,0,0,0,2805.997498,1044.272373,1044.97478,1403.701156,0.0,0.0,0.0,0.0,0.0,1979.310698048562,1806.455182950034,1945.750226289513,1128.95039236376,0.0,0.0,0.0,0.0,0.0,66.106138,55.095744,97.020956,74.97828100000001,0.0,0.0,0.0,0.0,0.0,52.33620000000001,45.0585,76.04400000000001,57.15360000000001,0.0,0.0,0.0,0.0,0.0,47.87780000000001,42.40000000000001,70.73400000000001,52.27290000000001,0.0,0.0,0.0,0.0,0.0,16.861051619396,14.52427724,18.439038009698,12.345286579396,0.0,0.0,0.0,0.0,0.0,1329.578175910796,1031.3233551196,1979.722612678458,1613.188345514256,0.0,0.0,0.0,0.0,0.0,1.151234567901235,1.015873015873016,0.2592592592592592,0.0672153635116598,,,,,,1.75,2.285714285714286,1.5,1.0,,,,,,1.51521300106691,1.755291005291005,1.45164609053498,1.243729783738929,,,,,,81.75,37.71428571428572,24.83333333333333,40.11111111111112,,,,,,350.74968725,149.1817675714286,87.08123166666667,155.9667951111112,,,,,,247.4138372560703,258.0650261357192,162.1458521907927,125.4389324848622,,,,,,8.26326725,7.870820571428572,8.085079666666667,8.330920111111112,,,,,,6.542025000000001,6.436928571428571,6.337000000000001,6.350400000000001,,,,,,5.984725000000001,6.057142857142858,5.894500000000001,5.8081,,,,,,2.1076314524245,2.074896748571429,1.536586500808167,1.371698508821778,,,,,,166.1972719888495,147.3319078742286,164.9768843898715,179.243149501584,,,,,,0.0420545216682207,-0.001288034924139,-0.0210272608341103,0.001288034924139,0.0,0.0,0.0,0.0,0.0,5.351851851851851,-1.704475308641975,-2.675925925925926,1.704475308641975,0.0,0.0,0.0,0.0,0.0,1.5,-0.5625,-0.75,0.5625,0.0,0.0,0.0,0.0,0.0,0.3814014631915866,-0.0832785589087028,-0.1907007315957933,0.0832785589087028,0.0,0.0,0.0,0.0,0.0,341.5,-0.0625,-170.75,0.0625,0.0,0.0,0.0,0.0,0.0,1582.0107335,-0.1283430625000052,-791.00536675,0.1283430625000026,0.0,0.0,0.0,0.0,0.0,511.6079103916656,-49.48672903160082,-255.8039551958328,49.48672903160082,0.0,0.0,0.0,0.0,0.0,1.0691255,-0.0110775624999998,-0.53456275,0.0110775624999998,0.0,0.0,0.0,0.0,0.0,1.23015,-0.0005062499999999,-0.6150749999999999,0.0005062499999999,0.0,0.0,0.0,0.0,0.0,0.5413499999999998,-0.0045562499999999,-0.2706749999999999,0.0045562499999999,0.0,0.0,0.0,0.0,0.0,3.426269709698,-0.1399534287122499,-1.713134854849,0.1399534287122499,0.0,0.0,0.0,0.0,0.0,7.322325593867992,-2.546909577215997,-3.661162796933996,2.546909577215997,0.0,0.0,0.0,0.0,0.0,0.0052568152085275,-0.0001840049891627,-0.0017522717361758,0.000143114991571,,,,,,0.6689814814814814,-0.2434964726631392,-0.2229938271604938,0.1893861454046639,,,,,,0.1875,-0.0803571428571428,-0.0625,0.0625,,,,,,0.0476751828989483,-0.0118969369869575,-0.0158917276329827,0.009253173212078,,,,,,42.6875,-0.0089285714285714,-14.22916666666667,0.0069444444444444,,,,,,197.7513416875,-0.0183347232142864,-65.91711389583334,0.014260340277778,,,,,,63.95098879895819,-7.069532718800118,-21.3169962663194,5.498525447955647,,,,,,0.1336406875,-0.0015825089285714,-0.0445468958333333,0.0012308402777777,,,,,,0.1537687499999999,-7.232142857142271e-05,-0.0512562499999999,5.624999999999554e-05,,,,,,0.0676687499999999,-0.0006508928571428,-0.0225562499999999,0.0005062499999999,,,,,,0.42828371371225,-0.0199933469588928,-0.1427612379040833,0.0155503809680277,,,,,,0.915290699233499,-0.363844225316571,-0.3050968997444996,0.2829899530239996,,,,,,-0.0350031305769003,-0.3333333333333333,0.0272246571153669,,,,,,-0.3639808864722359,-0.3333333333333333,0.2830962450339613,,,,,,-0.4285714285714286,-0.3333333333333333,0.3333333333333333,,,,,,-0.2495415069969241,-0.3333333333333333,0.1940878387753853,,,,,,-0.000209161263334,-0.3333333333333333,0.0001626809825931,,,,,,-9.271604965017248e-05,-0.3333333333333334,7.211248306124376e-05,,,,,,-0.1105461049402145,-0.3333333333333333,0.085980303842389,,,,,,-0.0118415204095041,-0.3333333333333332,0.0092100714296143,,,,,,-0.0004703259184419,-0.3333333333333333,0.000365809047677,,,,,,-0.0096188101175632,-0.3333333333333333,0.0074812967581047,,,,,,-0.0466824824731153,-0.3333333333333333,0.0363085974790896,,,,,,-0.3975176691091351,-0.3333333333333333,0.3091804093071051,,,,,,0.6225109570191512,1.166666666666667,1.071380366762883,,,,,,1.773933102652826,1.166666666666667,0.1758298090478021,,,,,,2.0,1.166666666666667,0.0,,,,,,1.373395274489236,1.1666666666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