PC-Compounds ::= { { id { id cid 3728472 }, atoms { aid { 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 }, element { o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 21, 36, 22, 37, 23, 38, 24, 8, 8, 17, 10, 11, 12, 13, 15, 14, 16, 17, 20, 18, 19, 21, 28, 23, 29, 25, 22, 30, 24, 31, 26, 32, 22, 24, 27, 33, 27, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 60682, 10, -4 }, { 95984, 10, -4 }, { 95984, 10, -4 }, { 25381, 10, -4 }, { 25381, 10, -4 }, { 43363, 10, -4 }, { 34702, 10, -4 }, { 43362, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 78282, 10, -4 }, { 43083, 10, -4 }, { 52022, 10, -4 }, { 78282, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 87343, 10, -4 }, { 87343, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 7821, 10, -3 }, { 43154, 10, -4 }, { 7821, 10, -3 }, { 43154, 10, -4 }, { 74712, 10, -4 }, { 46653, 10, -4 }, { 74712, 10, -4 }, { 60682, 10, -4 }, { 101365, 10, -4 }, { 9596, 10, -3 }, { 2, 10, 0 } }, y { { -2178, 10, -3 }, { -1538, 10, -4 }, { -22021, 10, -4 }, { -1538, 10, -4 }, { -22021, 10, -4 }, { 28221, 10, -4 }, { 1322, 10, -3 }, { 18221, 10, -4 }, { -178, 10, -3 }, { -678, 10, -3 }, { -678, 10, -3 }, { 822, 10, -3 }, { -1678, 10, -3 }, { -1678, 10, -3 }, { -1433, 10, -4 }, { -1433, 10, -4 }, { 1322, 10, -3 }, { -22126, 10, -4 }, { -22126, 10, -4 }, { 1322, 10, -3 }, { -6571, 10, -4 }, { -16988, 10, -4 }, { -6571, 10, -4 }, { -16988, 10, -4 }, { 2322, 10, -3 }, { 2322, 10, -3 }, { 2822, 10, -3 }, { 4767, 10, -4 }, { 4767, 10, -4 }, { -28326, 10, -4 }, { -28326, 10, -4 }, { 1012, 10, -3 }, { 2632, 10, -3 }, { 2632, 10, -3 }, { 3442, 10, -3 }, { -4617, 10, -4 }, { -28221, 10, -4 }, { -4617, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 25, 26 }, aid2 { 13, 14, 10, 11, 13, 15, 16, 17, 20, 18, 19, 21, 23, 25, 22, 24, 26, 22, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 763, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A38000000000000000000000000000000000000003060 81000000000000814000001E00040800000C0C81980030C6801046008902A45243028208002022 0028880046ECCA0D272286B19B827821E5C01509F987D0F0FD0E21000108000A40004200021000 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,6,7-trihydroxy-9-(2-nitrophenyl)-3-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-(2-nitrophenyl)-2,6,7-tris(oxidanyl)xanthen-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,6,7-trihydroxy-9-(2-nitrophenyl)fluorone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H11NO7/c21-13-5-10-17(7-15(13)23)27-18-8-16(24 )14(22)6-11(18)19(10)9-3-1-2-4-12(9)20(25)26/h1-8,21-23H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZULBKXYQNMBEJG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.05355169" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H11NO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+] (=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+] (=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.05355169" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }