PC-Compounds ::= { { id { id cid 54688618 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 15, 16, 16, 16 }, aid2 { 7, 14, 10, 15, 11, 21, 14, 15, 7, 8, 11, 9, 12, 18, 10, 17, 12, 13, 19, 14, 20, 16, 22, 23, 24 }, order { single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 72622, 10, -4 }, { 3732, 10, -3 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 28602, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 72622, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 86651, 10, -4 }, { 77991, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -16377, 10, -4 }, { -16618, 10, -4 }, { 13623, 10, -4 }, { -16377, 10, -4 }, { -1652, 10, -4 }, { -1377, 10, -4 }, { -11377, 10, -4 }, { 397, 10, -3 }, { -16723, 10, -4 }, { -11585, 10, -4 }, { 3623, 10, -4 }, { -1169, 10, -4 }, { -1377, 10, -4 }, { -11377, 10, -4 }, { -11652, 10, -4 }, { -16685, 10, -4 }, { -22923, 10, -4 }, { 1017, 10, -3 }, { 1952, 10, -4 }, { 1723, 10, -4 }, { 16723, 10, -4 }, { -11328, 10, -4 }, { -19806, 10, -4 }, { -22042, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 9, 10, 11, 13 }, aid2 { 7, 14, 7, 8, 11, 9, 12, 10, 12, 13, 14 } } } } } }, 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 { 346, 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 1 }, { 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 '00000371C07038000000000000000000000000000000000000003040 00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020 000888000608C80C272284311A827A20A5C01508B90780E02C0E20000008000800004000001000 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 "(4-hydroxy-2-oxo-chromen-7-yl) acetate" }, { 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 "acetic acid (4-hydroxy-2-oxo-1-benzopyran-7-yl) ester" }, { 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 "(4-hydroxy-2-oxochromen-7-yl) acetate" }, { 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 "(4-hydroxy-2-oxochromen-7-yl) acetate" }, { 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 "(4-oxidanyl-2-oxidanylidene-chromen-7-yl) ethanoate" }, { 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 "acetic acid (4-hydroxy-2-keto-chromen-7-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H8O5/c1-6(12)15-7-2-3-8-9(13)5-11(14)16-10(8)4 -7/h2-5,13H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MAJNOKUCKPYQDI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 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 "220.03717335" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H8O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "220.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)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 { 728, 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 "220.03717335" } }, count { heavy-atom 16, 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 } } }