PC-Compounds ::= { { id { id cid 54696637 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 10, 21, 11, 15, 37, 21, 6, 8, 11, 7, 13, 10, 14, 12, 25, 26, 10, 11, 15, 19, 20, 16, 27, 17, 28, 18, 17, 29, 30, 21, 33, 22, 31, 23, 32, 24, 34, 24, 35, 36 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { 37702, 10, -4 }, { 55301, 10, -4 }, { 37817, 10, -4 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 73062, 10, -4 }, { 55141, 10, -4 }, { 37702, 10, -4 }, { 73142, 10, -4 }, { 64121, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 78728, 10, -4 }, { 74742, 10, -4 }, { 78395, 10, -4 }, { 49736, 10, -4 }, { 78523, 10, -4 }, { 64097, 10, -4 }, { 58592, 10, -4 }, { 86651, 10, -4 }, { 23284, 10, -4 }, { 58592, 10, -4 }, { 86651, 10, -4 }, { 72622, 10, -4 }, { 32484, 10, -4 } }, y { { 175, 10, -2 }, { -12846, 10, -4 }, { -13192, 10, -4 }, { 17395, 10, -4 }, { 2154, 10, -4 }, { 12154, 10, -4 }, { 17154, 10, -4 }, { -2846, 10, -4 }, { 2154, 10, -4 }, { 12154, 10, -4 }, { -2846, 10, -4 }, { -12846, 10, -4 }, { 17222, 10, -4 }, { 27569, 10, -4 }, { -3193, 10, -4 }, { 27638, 10, -4 }, { 32846, 10, -4 }, { 1946, 10, -4 }, { -17846, 10, -4 }, { -17846, 10, -4 }, { 12362, 10, -4 }, { -27846, 10, -4 }, { -27846, 10, -4 }, { -32846, 10, -4 }, { -3923, 10, -4 }, { 298, 10, -3 }, { 1406, 10, -3 }, { 30606, 10, -4 }, { 30717, 10, -4 }, { 39046, 10, -4 }, { -14746, 10, -4 }, { -14746, 10, -4 }, { -1175, 10, -4 }, { -30946, 10, -4 }, { -30946, 10, -4 }, { -39046, 10, -4 }, { -16354, 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 }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 9, 9, 9, 12, 12, 13, 14, 15, 16, 18, 19, 20, 22, 23 }, aid2 { 10, 21, 6, 11, 7, 13, 10, 14, 10, 11, 15, 19, 20, 16, 17, 18, 17, 21, 22, 23, 24, 24 } } } } } }, 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 { 615, 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 4 }, { 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 '00000371C07A38000000000000000000000000000000000000003060 81000000000000814000001E00000800000C0CC1980430C883000600880225D258008208002122 00088801086CC8082626C0B19986700866E601C8F90790C0200E00000000000200000000000000 040000000000000000'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 "6-benzyl-4-hydroxy-pyrano[3,2-c]quinoline-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 "2021.10.14" }, value sval "4-hydroxy-6-(phenylmethyl)pyrano[3,2-c]quinoline-2,5-dione" }, { 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 "6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione" }, { 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 "6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione" }, { 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-6-(phenylmethyl)pyrano[3,2-c]quinoline-2,5-dione" }, { 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 "6-benzyl-4-hydroxy-pyrano[3,2-c]quinoline-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H13NO4/c21-15-10-16(22)24-18-13-8-4-5-9-14(13) 20(19(23)17(15)18)11-12-6-2-1-3-7-12/h1-10,21H,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AJJYWRQCFZPYQY-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 { 26, 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 "319.08445790" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H13NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.3" }, { 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)CN2C3=CC=CC=C3C4=C(C2=O)C(=CC(=O)O4)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)CN2C3=CC=CC=C3C4=C(C2=O)C(=CC(=O)O4)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 { 668, 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 "319.08445790" } }, count { heavy-atom 24, 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 } } }