PC-Compounds ::= { { id { id cid 69450862 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38 }, aid2 { 10, 13, 12, 14, 18, 55, 23, 56, 15, 25, 57, 20, 35, 58, 10, 15, 18, 22, 12, 20, 23, 24, 17, 19, 16, 21, 19, 29, 30, 31, 32, 26, 39, 21, 40, 25, 41, 27, 28, 42, 26, 43, 28, 44, 45, 33, 46, 34, 47, 36, 48, 37, 49, 35, 50, 35, 51, 38, 52, 38, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 40682, 10, -4 }, { 3202, 10, -3 }, { 23199, 10, -4 }, { 14536, 10, -4 }, { 40682, 10, -4 }, { 5381, 10, -4 }, { 3202, 10, -3 }, { 75321, 10, -4 }, { 32022, 10, -4 }, { 32022, 10, -4 }, { 2336, 10, -3 }, { 2336, 10, -3 }, { 49343, 10, -4 }, { 4068, 10, -3 }, { 40682, 10, -4 }, { 4934, 10, -3 }, { 58003, 10, -4 }, { 23083, 10, -4 }, { 49343, 10, -4 }, { 3202, 10, -3 }, { 4068, 10, -3 }, { 23083, 10, -4 }, { 1442, 10, -3 }, { 1442, 10, -3 }, { 14022, 10, -4 }, { 14022, 10, -4 }, { 536, 10, -3 }, { 536, 10, -3 }, { 4934, 10, -3 }, { 58001, 10, -4 }, { 58003, 10, -4 }, { 66663, 10, -4 }, { 58001, 10, -4 }, { 66661, 10, -4 }, { 66661, 10, -4 }, { 66663, 10, -4 }, { 75324, 10, -4 }, { 75324, 10, -4 }, { 54712, 10, -4 }, { 4605, 10, -3 }, { 23154, 10, -4 }, { 14492, 10, -4 }, { 8665, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 43971, 10, -4 }, { 58001, 10, -4 }, { 52634, 10, -4 }, { 66663, 10, -4 }, { 58001, 10, -4 }, { 7203, 10, -3 }, { 66663, 10, -4 }, { 80693, 10, -4 }, { 80693, 10, -4 }, { 17865, 10, -4 }, { 9203, 10, -4 }, { 0, 10, 0 }, { 80691, 10, -4 } }, y { { 212, 10, -2 }, { 96106, 10, -4 }, { 51546, 10, -4 }, { 126452, 10, -4 }, { 512, 10, -2 }, { 20958, 10, -4 }, { 126106, 10, -4 }, { 81106, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 111106, 10, -4 }, { 101106, 10, -4 }, { 262, 10, -2 }, { 101106, 10, -4 }, { 412, 10, -2 }, { 96106, 10, -4 }, { 212, 10, -2 }, { 41547, 10, -4 }, { 362, 10, -2 }, { 116106, 10, -4 }, { 111106, 10, -4 }, { 20853, 10, -4 }, { 116453, 10, -4 }, { 95759, 10, -4 }, { 25992, 10, -4 }, { 36408, 10, -4 }, { 111314, 10, -4 }, { 100898, 10, -4 }, { 86106, 10, -4 }, { 101106, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 81106, 10, -4 }, { 96106, 10, -4 }, { 86106, 10, -4 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 393, 10, -2 }, { 114206, 10, -4 }, { 14654, 10, -4 }, { 8956, 10, -3 }, { 39529, 10, -4 }, { 114435, 10, -4 }, { 97777, 10, -4 }, { 83006, 10, -4 }, { 107306, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 74906, 10, -4 }, { 99206, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 54708, 10, -4 }, { 129614, 10, -4 }, { 24038, 10, -4 }, { 84206, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 9, 9, 9, 10, 11, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 20, 22, 23, 24, 25, 27, 29, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 10, 13, 12, 14, 10, 15, 18, 22, 12, 20, 23, 24, 19, 21, 19, 29, 30, 31, 32, 26, 21, 25, 27, 28, 26, 28, 33, 34, 36, 37, 35, 35, 38, 38 } } } } } }, 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 { 765, 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 8 }, { 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 4 }, { 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 2 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 C1820000000000815400001A00000800000C048098003006800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B90788ECACCE20000008000800004000001000 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-phenyl-chromen-4-one;5-hydroxy-2-(4-hydrox yphenyl)chromen-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-phenyl-1-benzopyran-4-one;5-hydroxy-2-(4-h ydroxyphenyl)-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-phenylchromen-4-one;5-hydroxy-2-(4-hydroxy phenyl)chromen-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-phenylchromen-4-one;5-hydroxy-2-(4-hydroxy phenyl)chromen-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-phenyl-chromen-4-one;2-(4-hydroxypheny l)-5-oxidanyl-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-phenyl-chromone;5-hydroxy-2-(4-hydroxyphen 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/2C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17 )2-1-3-13(15)19-14;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h2* 1-8,16-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QWCJLEKYFZSNMJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.11581759" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H20O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.5" }, { 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=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=C2C(=C1)O C(=CC2=O)C3=CC=C(C=C3)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(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=C2C(=C1)O C(=CC2=O)C3=CC=C(C=C3)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 { 134, 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 "508.11581759" } }, count { heavy-atom 38, 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 2, tautomers -1 } } }