PC-Compounds ::= { { id { id cid 25201420 }, 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 }, element { 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 9, 14, 28, 11, 20, 29, 8, 9, 11, 9, 10, 12, 13, 15, 16, 17, 21, 14, 22, 17, 18, 23, 19, 24, 25, 20, 26, 20, 27 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 43198, 10, -4 }, { 103984, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 34022, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 86663, 10, -4 }, { 72634, 10, -4 }, { 28665, 10, -4 }, { 100693, 10, -4 }, { 86663, 10, -4 }, { 2, 10, 0 }, { 109353, 10, -4 } }, y { { -17327, 10, -4 }, { 12673, 10, -4 }, { -17568, 10, -4 }, { 13019, 10, -4 }, { 17673, 10, -4 }, { -2327, 10, -4 }, { -2327, 10, -4 }, { -12327, 10, -4 }, { 2673, 10, -4 }, { 2673, 10, -4 }, { 302, 10, -3 }, { -12327, 10, -4 }, { -17673, 10, -4 }, { -12535, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { -2119, 10, -4 }, { 2673, 10, -4 }, { 17673, 10, -4 }, { 12673, 10, -4 }, { -15427, 10, -4 }, { -23873, 10, -4 }, { -8527, 10, -4 }, { 15773, 10, -4 }, { 1002, 10, -4 }, { -427, 10, -4 }, { 23873, 10, -4 }, { -14489, 10, -4 }, { 14573, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 7, 8, 10, 10, 11, 13, 14, 15, 16, 18, 19 }, aid2 { 8, 12, 8, 9, 11, 9, 12, 13, 15, 16, 17, 14, 17, 18, 19, 20, 20 } } } } } }, charge -1, 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 { 411, 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 5 }, { 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 2 }, { 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 '00000371C07038000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023006800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000 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 "7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-5-olate" }, { 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 "7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-1-benzopyran-5-olate" }, { 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 "7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate" }, { 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 "7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate" }, { 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 "3-(4-hydroxyphenyl)-7-oxidanyl-4-oxidanylidene-chromen-5-o late" }, { 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 "7-hydroxy-3-(4-hydroxyphenyl)-4-keto-chromen-5-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-1 2(18)14(13)15(11)19/h1-7,16-18H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TZBJGXHYKVUXJN-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "269.04499838" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H9O5-" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "269.23" }, { 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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[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 { 898, 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 "269.04499838" } }, count { heavy-atom 20, 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 } } }