PC-Compounds ::= { { id { id cid 66762077 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 15, 8, 40, 18, 41, 13, 14, 16, 21, 42, 13, 14, 10, 13, 28, 29, 14, 30, 31, 12, 16, 18, 20, 17, 19, 19, 23, 24, 22, 32, 21, 33, 22, 34, 25, 35, 26, 36, 27, 37, 27, 38, 39 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 40682, 10, -4 }, { 40346, 10, -4 }, { 23199, 10, -4 }, { 22746, 10, -4 }, { 57947, 10, -4 }, { 40682, 10, -4 }, { 5381, 10, -4 }, { 40346, 10, -4 }, { 35346, 10, -4 }, { 45346, 10, -4 }, { 32022, 10, -4 }, { 32022, 10, -4 }, { 32256, 10, -4 }, { 48437, 10, -4 }, { 49343, 10, -4 }, { 40682, 10, -4 }, { 58003, 10, -4 }, { 23083, 10, -4 }, { 49343, 10, -4 }, { 23083, 10, -4 }, { 14022, 10, -4 }, { 14022, 10, -4 }, { 66663, 10, -4 }, { 58003, 10, -4 }, { 75324, 10, -4 }, { 66663, 10, -4 }, { 75324, 10, -4 }, { 35994, 10, -4 }, { 29282, 10, -4 }, { 51411, 10, -4 }, { 44698, 10, -4 }, { 54712, 10, -4 }, { 23154, 10, -4 }, { 8665, 10, -4 }, { 66663, 10, -4 }, { 52634, 10, -4 }, { 80693, 10, -4 }, { 66663, 10, -4 }, { 80693, 10, -4 }, { 34977, 10, -4 }, { 17865, 10, -4 }, { 0, 10, 0 } }, y { { 75998, 10, -4 }, { 31, 10, -2 }, { 106344, 10, -4 }, { 15888, 10, -4 }, { 15888, 10, -4 }, { 105998, 10, -4 }, { 75756, 10, -4 }, { 131, 10, -2 }, { 28488, 10, -4 }, { 28488, 10, -4 }, { 90998, 10, -4 }, { 80998, 10, -4 }, { 18978, 10, -4 }, { 18978, 10, -4 }, { 80998, 10, -4 }, { 95998, 10, -4 }, { 75998, 10, -4 }, { 96345, 10, -4 }, { 90998, 10, -4 }, { 75651, 10, -4 }, { 8079, 10, -3 }, { 91206, 10, -4 }, { 80998, 10, -4 }, { 65998, 10, -4 }, { 75998, 10, -4 }, { 60998, 10, -4 }, { 65998, 10, -4 }, { 34654, 10, -4 }, { 29778, 10, -4 }, { 29778, 10, -4 }, { 34654, 10, -4 }, { 94098, 10, -4 }, { 69452, 10, -4 }, { 94327, 10, -4 }, { 87198, 10, -4 }, { 62898, 10, -4 }, { 79098, 10, -4 }, { 54798, 10, -4 }, { 62898, 10, -4 }, { 0, 10, 0 }, { 109506, 10, -4 }, { 78836, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 11, 12, 15, 16, 17, 17, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 12, 15, 12, 16, 18, 20, 19, 19, 23, 24, 22, 21, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 51, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07A38000000000000000000000000000001600000003060 80000000000000814000001E00040800000C048198003006821006008802A15210000208002420 002888010608C80C273686B51A867960A5E43588B9078DECACCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-chromen-4-one;1-hydroxypyrrolidine- 2,5-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;1-hydroxypyrroli dine-2,5-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenylchromen-4-one;1-hydroxypyrrolidine-2 ,5-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenylchromen-4-one;1-hydroxypyrrolidine-2 ,5-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;1-oxidanylpyrroli dine-2,5-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-chromone;1-hydroxypyrrolidine-2,5-q uinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H10O4.C4H5NO3/c16-10-6-11(17)15-12(18)8-13(19- 14(15)7-10)9-4-2-1-3-5-9;6-3-1-2-4(7)5(3)8/h1-8,16-17H;8H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMJMQDKKTHJVDN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.08485182" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15NO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)N(C1=O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)N(C1=O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 "2021.05.07" }, value fval { 124, 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 "369.08485182" } }, 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 2, tautomers -1 } } }