54695647 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 8 8 7 6 6 6 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 2 3 3 3 4 4 5 5 5 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 9 42 6 4 6 7 8 10 6 9 11 12 13 9 27 14 15 16 17 18 28 19 29 20 30 21 31 22 32 23 33 24 34 24 35 25 36 25 37 26 38 26 39 40 41 43 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 5.4641 7.1962 5.4641 4.5981 6.3301 6.3301 5.4641 4.5981 5.4641 3.732 7.1962 6.3301 4.5981 2.866 3.732 8.0622 7.1962 6.3301 4.5981 2 2.866 8.9282 8.0622 5.4641 2 8.9282 4.0611 6.8671 4.0611 2.866 4.269 8.0622 6.6592 6.8671 4.0611 1.4631 2.866 9.4651 8.0622 5.4641 1.4631 4.9272 9.4651 2.75 -0.25 -0.25 0.25 1.25 0.25 -1.25 1.25 1.75 -0.25 1.75 -1.75 -1.75 0.25 -1.25 1.25 2.75 -2.75 -2.75 -0.25 -1.75 1.75 3.25 -3.25 -1.25 2.75 1.56 -1.44 -1.44 0.87 -1.56 0.63 3.06 -3.06 -3.06 0.06 -2.37 1.44 3.87 -3.87 -1.56 3.06 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 7 7 8 10 10 11 11 12 13 14 15 16 17 18 19 20 21 22 23 4 6 8 6 9 12 13 9 14 15 16 17 18 19 20 21 22 23 24 24 25 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000000000000003060C1000000000000015000001E00000800000C0C81980030C0830002008802255250008200002122000888010064C8082432C09591843008608400C8D9071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1,3,6-triphenyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1,3,6-triphenyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1,3,6-triphenylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1,3,6-triphenylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxidanyl-1,3,6-triphenyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1,3,6-triphenyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H17NO2/c25-21-16-20(17-10-4-1-5-11-17)24(19-14-8-3-9-15-19)23(26)22(21)18-12-6-2-7-13-18/h1-16,25H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQAMJLKQZBZXSA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=C(C(=O)N2C3=CC=CC=C3)C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=C(C(=O)N2C3=CC=CC=C3)C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.125928785 26 0 0 0 0 0 0 0 1 -1