PC-Compounds ::= { { id { id cid 54713255 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 16, 11, 38, 10, 16, 6, 10, 12, 7, 14, 9, 15, 9, 10, 11, 13, 20, 21, 16, 17, 18, 30, 19, 31, 22, 23, 19, 32, 33, 24, 34, 25, 35, 27, 36, 28, 37, 26, 39, 26, 40, 41, 29, 42, 29, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 55022, 10, -4 }, { 55138, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 55022, 10, -4 }, { 89942, 10, -4 }, { 45961, 10, -4 }, { 90382, 10, -4 }, { 72461, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 90462, 10, -4 }, { 81441, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 95715, 10, -4 }, { 67056, 10, -4 }, { 95844, 10, -4 }, { 81418, 10, -4 }, { 84573, 10, -4 }, { 98602, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 49804, 10, -4 }, { 98602, 10, -4 }, { 112632, 10, -4 }, { 112632, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 } }, y { { 10138, 10, -4 }, { -20555, 10, -4 }, { -20209, 10, -4 }, { 10033, 10, -4 }, { -5209, 10, -4 }, { 4791, 10, -4 }, { 9791, 10, -4 }, { -5209, 10, -4 }, { 4791, 10, -4 }, { -10209, 10, -4 }, { -10556, 10, -4 }, { -10209, 10, -4 }, { -5417, 10, -4 }, { 986, 10, -3 }, { 20206, 10, -4 }, { 4999, 10, -4 }, { -1045, 10, -3 }, { 20276, 10, -4 }, { 25484, 10, -4 }, { -20209, 10, -4 }, { -5209, 10, -4 }, { -2045, 10, -3 }, { -5484, 10, -4 }, { -25209, 10, -4 }, { -10209, 10, -4 }, { -20209, 10, -4 }, { -25484, 10, -4 }, { -10517, 10, -4 }, { -20517, 10, -4 }, { 6698, 10, -4 }, { 23244, 10, -4 }, { 23355, 10, -4 }, { 31684, 10, -4 }, { -23309, 10, -4 }, { 991, 10, -4 }, { -2353, 10, -3 }, { 716, 10, -4 }, { -23717, 10, -4 }, { -31409, 10, -4 }, { -7109, 10, -4 }, { -23309, 10, -4 }, { -31684, 10, -4 }, { -7438, 10, -4 }, { -23638, 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 }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 12, 12, 13, 14, 15, 17, 17, 18, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 9, 16, 6, 10, 7, 14, 9, 15, 9, 10, 11, 13, 20, 21, 16, 18, 19, 22, 23, 19, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 755, 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 C1020000000000815000001E00000800000C0C81980030C883000600880225D258008208002122 00088801006CC8082676C0B59986700866E401C8F90798C8A08E00000000000200000000000000 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 "4-hydroxy-3,6-diphenyl-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-3,6-diphenylpyrano[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 "4-hydroxy-3,6-diphenylpyrano[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 "4-hydroxy-3,6-diphenylpyrano[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-3,6-diphenyl-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 "4-hydroxy-3,6-diphenyl-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/C24H15NO4/c26-21-19(15-9-3-1-4-10-15)24(28)29-22- 17-13-7-8-14-18(17)25(23(27)20(21)22)16-11-5-2-6-12-16/h1-14,26H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WQQHFBAGXIRQKT-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 { 43, 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 "381.10010796" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H15NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "381.4" }, { 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=C(C3=C(C4=CC=CC=C4N(C3=O)C5=CC=CC=C5)OC2=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=C(C3=C(C4=CC=CC=C4N(C3=O)C5=CC=CC=C5)OC2=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 { 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 "381.10010796" } }, count { heavy-atom 29, 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 } } }