PC-Compounds ::= { { id { id cid 2818392 }, 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 }, element { o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 7, 8, 17, 34, 19, 5, 6, 9, 7, 10, 8, 11, 12, 13, 14, 15, 16, 23, 18, 24, 17, 25, 19, 26, 20, 27, 21, 28, 17, 29, 19, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 55301, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 41272, 10, -4 }, { 69331, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 41272, 10, -4 }, { 69331, 10, -4 }, { 55301, 10, -4 }, { 95984, 10, -4 } }, y { { -24827, 10, -4 }, { -25068, 10, -4 }, { -25068, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { -19827, 10, -4 }, { 5173, 10, -4 }, { -448, 10, -3 }, { -448, 10, -3 }, { -25173, 10, -4 }, { -25173, 10, -4 }, { 10173, 10, -4 }, { 10173, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { 20173, 10, -4 }, { 20173, 10, -4 }, { 25173, 10, -4 }, { 172, 10, -3 }, { 172, 10, -3 }, { -31373, 10, -4 }, { -31373, 10, -4 }, { 7073, 10, -4 }, { 7073, 10, -4 }, { -6498, 10, -4 }, { -6498, 10, -4 }, { 23273, 10, -4 }, { 23273, 10, -4 }, { 31373, 10, -4 }, { -21989, 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, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 15, 16, 18, 20, 21 }, aid2 { 7, 8, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 18, 17, 19, 20, 21, 17, 19, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 563, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07830000000000000000000000000000000000000003060 81000000000000814000001A00000800000C048098003006800006008802A05200000208002020 000888000608C80C272286311A827820A5C01508B98780E0EC0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-9-phenyl-xanthen-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-9-phenyl-3-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-9-phenylxanthen-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-9-phenylxanthen-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-oxidanyl-9-phenyl-xanthen-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-9-phenyl-fluorone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H12O3/c20-13-6-8-15-17(10-13)22-18-11-14(21)7- 9-16(18)19(15)12-4-2-1-3-5-12/h1-11,20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IRUMWXSHFZXEDQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.078644241" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H12O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 465, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.078644241" } }, count { heavy-atom 22, 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 } } }