PC-Compounds ::= { { id { id cid 11644907 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 21 }, aid2 { 8, 10, 7, 28, 15, 30, 14, 20, 31, 19, 8, 11, 12, 13, 10, 14, 15, 16, 17, 22, 18, 23, 14, 24, 21, 20, 25, 19, 26, 19, 27, 21, 29 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 60682, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 93003, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 73003, 10, -4 }, { 88003, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 93003, 10, -4 }, { 88003, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 66803, 10, -4 }, { 91103, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 74903, 10, -4 }, { 99203, 10, -4 }, { 83372, 10, -4 }, { 28665, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 } }, y { { -3764, 10, -4 }, { 6236, 10, -4 }, { 26582, 10, -4 }, { 26236, 10, -4 }, { -4005, 10, -4 }, { -29744, 10, -4 }, { -3764, 10, -4 }, { 1236, 10, -4 }, { 11236, 10, -4 }, { 1236, 10, -4 }, { -12424, 10, -4 }, { -3764, 10, -4 }, { 11236, 10, -4 }, { 16236, 10, -4 }, { 16583, 10, -4 }, { -411, 10, -3 }, { -21084, 10, -4 }, { -12424, 10, -4 }, { -21084, 10, -4 }, { 1028, 10, -4 }, { 11445, 10, -4 }, { -12424, 10, -4 }, { 1606, 10, -4 }, { 14336, 10, -4 }, { -1031, 10, -3 }, { -26453, 10, -4 }, { -12424, 10, -4 }, { 9336, 10, -4 }, { 14565, 10, -4 }, { 29744, 10, -4 }, { -926, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 9, 9, 9, 10, 13, 15, 16, 20 }, aid2 { 8, 10, 13, 10, 14, 15, 16, 14, 21, 20, 21 } } } } } }, 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 { 557, 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 6 }, { 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 3 }, { 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 '00000371C07038000000000000000000000000000000000000003040 80000000000000810000001A00000800000C448098003006800006008802A05200000208002420 000888010608C80D273686351A827960A5E0150BB98788ECACCE20000008000800004000001000 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 "5,7-dihydroxy-2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)c hromen-4-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 "5,7-dihydroxy-2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)-1 -benzopyran-4-one" }, { 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 "5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ch romen-4-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 "5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ch romen-4-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 "5,7-bis(oxidanyl)-2-(1-oxidanyl-4-oxidanylidene-cyclohexa- 2,5-dien-1-yl)chromen-4-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 "5,7-dihydroxy-2-(1-hydroxy-4-keto-cyclohexa-2,5-dien-1-yl) chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(1 8)5-9(17)6-12(14)21-13/h1-7,17-18,20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DLMOVPAUHQQYHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.04773803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H10O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.24" }, { 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=CC1=O)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)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=CC1=O)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.04773803" } }, count { heavy-atom 21, 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 } } }