PC-Compounds ::= { { id { id cid 3033539 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 7, 12, 12, 35, 9, 17, 24, 17, 9, 10, 12, 8, 9, 11, 17, 13, 14, 15, 16, 18, 25, 19, 26, 20, 27, 21, 28, 22, 29, 22, 30, 23, 31, 23, 32, 33, 34, 36, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 1, lbottom 9, right 8, rtop 11, rbottom 17, parity same, type planar } }, 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 }, conformers { { x { { 61646, 10, -4 }, { 74247, 10, -4 }, { 39045, 10, -4 }, { 29945, 10, -4 }, { 31756, 10, -4 }, { 56646, 10, -4 }, { 51646, 10, -4 }, { 45768, 10, -4 }, { 48556, 10, -4 }, { 56646, 10, -4 }, { 49836, 10, -4 }, { 64736, 10, -4 }, { 47986, 10, -4 }, { 65306, 10, -4 }, { 59781, 10, -4 }, { 43958, 10, -4 }, { 35823, 10, -4 }, { 47986, 10, -4 }, { 65306, 10, -4 }, { 63848, 10, -4 }, { 48025, 10, -4 }, { 56646, 10, -4 }, { 5797, 10, -3 }, { 2, 10, 0 }, { 42617, 10, -4 }, { 70676, 10, -4 }, { 63425, 10, -4 }, { 37792, 10, -4 }, { 42617, 10, -4 }, { 70676, 10, -4 }, { 70014, 10, -4 }, { 44381, 10, -4 }, { 56646, 10, -4 }, { 60492, 10, -4 }, { 78854, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 4946, 10, -4 }, { -7655, 10, -4 }, { -7655, 10, -4 }, { 20081, 10, -4 }, { 2855, 10, -4 }, { -10442, 10, -4 }, { 4946, 10, -4 }, { 13036, 10, -4 }, { -4565, 10, -4 }, { -20442, 10, -4 }, { 22172, 10, -4 }, { -4565, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 23217, 10, -4 }, { 30262, 10, -4 }, { 11991, 10, -4 }, { -35442, 10, -4 }, { -35442, 10, -4 }, { 32352, 10, -4 }, { 39397, 10, -4 }, { -40442, 10, -4 }, { 40442, 10, -4 }, { 19036, 10, -4 }, { -22342, 10, -4 }, { -22342, 10, -4 }, { 18201, 10, -4 }, { 29614, 10, -4 }, { -38542, 10, -4 }, { -38542, 10, -4 }, { 33, 10, -1 }, { 44413, 10, -4 }, { -46642, 10, -4 }, { 46106, 10, -4 }, { -3506, 10, -4 }, { 25202, 10, -4 }, { 18388, 10, -4 }, { 1287, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 13, 14, 15, 16, 18, 19, 20, 21, 22, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 575, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 '00000371C07838000000000000000000000000000001000000003060 00000000000000014000001A00000800000C048098023208800006008802A0D208020208002020 000888014000C818243280351480300024C0010CA90788C8A08E00000000000000000000000000 000000000000000000'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 "methyl (2E)-2-(5-hydroxy-3-oxo-4-phenyl-2-furylidene)-2-phenyl-acetate" }, { 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 "(2E)-2-(5-hydroxy-3-oxo-4-phenyl-2-furanylidene)-2-phenyla cetic acid methyl ester" }, { 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 "methyl (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate" }, { 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 "methyl (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate" }, { 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 "methyl (2E)-2-(5-oxidanyl-3-oxidanylidene-4-phenyl-furan-2-ylidene)-2-phenyl-ethanoa te" }, { 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 "(2E)-2-(5-hydroxy-3-keto-4-phenyl-2-furylidene)-2-phenyl-a cetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(2 0)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3/b17-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NLQPTDHMZUGQCX-BMRADRMJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C(=C1C(=O)C(=C(O1)O)C2=CC=CC=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)/C(=C/1\C(=O)C(=C(O1)O)C2=CC=CC=C2)/C3=CC=CC=C3" }, { 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 { 728, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.08412354" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }