54695992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 17 17 18 18 19 19 20 20 21 22 23 24 24 26 26 26 27 27 27 28 28 28 13 43 14 44 15 16 23 28 25 45 15 21 34 16 22 35 10 11 12 29 13 15 14 16 17 18 19 20 23 30 24 31 21 32 22 33 26 27 25 25 36 37 38 39 40 41 42 46 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6.3301 4.5981 8.705 8.181 2.866 2.866 8.9282 7.1962 6.3301 7.1962 6.3301 5.4641 7.1962 5.4641 8.0622 7.1962 4.5981 5.4641 8.0622 5.4641 8.9282 6.3301 3.732 4.5981 3.732 9.7942 6.3301 2 5.7932 4.5981 6.001 8.0622 4.9272 9.4651 7.7331 4.5981 10.1042 10.3312 9.4842 5.7101 6.3301 6.9501 6.3301 4.0611 2.866 2.31 1.4631 1.69 2.69 -0.31 -0.076 -0.9836 0.69 2.69 1.19 -1.81 0.69 1.19 -0.31 1.19 2.19 -0.81 0.69 -0.81 0.69 2.19 2.69 -1.81 2.19 -2.31 1.19 2.69 2.19 2.69 -3.31 1.19 0.38 0.07 2.5 3.31 -2.12 0.88 -2.12 3.31 2.1531 3 3.2269 -3.31 -3.93 -3.31 3.31 -0.62 3.31 1.7269 1.5 0.6531 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 11 11 12 12 13 14 17 18 19 20 23 24 15 21 16 22 13 15 14 16 17 18 19 20 23 24 21 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000304080000000000000010000001E00100800000D0C819802320682C006008802255250008208002022000888010688C80D263286B11A84702324D4118BB90798CBF08EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-methyl-2-oxo-1<I>H</I>-pyridin-3-yl)methyl]-6-methyl-1<I>H</I>-pyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(3-methoxy-4-oxidanyl-phenyl)-(6-methyl-4-oxidanyl-2-oxidanylidene-1H-pyridin-3-yl)methyl]-6-methyl-4-oxidanyl-1H-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-[(4-hydroxy-2-keto-6-methyl-1H-pyridin-3-yl)-(4-hydroxy-3-methoxy-phenyl)methyl]-6-methyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O6/c1-9-6-13(24)17(19(26)21-9)16(11-4-5-12(23)15(8-11)28-3)18-14(25)7-10(2)22-20(18)27/h4-8,16,23H,1-3H3,(H2,21,24,26)(H2,22,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RZFUETQYVXYFEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.13213636 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=O)N1)C(C2=CC(=C(C=C2)O)OC)C3=C(C=C(NC3=O)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C(=O)N1)C(C2=CC(=C(C=C2)O)OC)C3=C(C=C(NC3=O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.13213636 28 0 0 0 0 0 0 0 1 -1