PC-Compounds ::= { { id { id cid 21183 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 7, 25, 8, 26, 9, 10, 11, 12, 8, 9, 10, 11, 12, 13, 14, 15, 16, 14, 17, 18, 16, 19, 20, 21, 27, 22, 28, 23, 29, 24, 30, 22, 31, 32, 24, 33, 34 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 65404, 10, -4 }, { 59565, 10, -4 }, { 78246, 10, -4 }, { 44859, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 60709, 10, -4 }, { 52619, 10, -4 }, { 70166, 10, -4 }, { 54859, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 70192, 10, -4 }, { 60681, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77623, 10, -4 }, { 58602, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 75544, 10, -4 }, { 66033, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 716, 10, -2 }, { 57856, 10, -4 }, { 8352, 10, -3 }, { 52706, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80152, 10, -4 }, { 64744, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 13398, 10, -4 }, { 1764, 10, -3 }, { 7397, 10, -4 }, { -3451, 10, -4 }, { 27999, 10, -4 }, { -7106, 10, -4 }, { 4569, 10, -4 }, { 10446, 10, -4 }, { 1505, 10, -4 }, { -3469, 10, -4 }, { 18494, 10, -4 }, { 2399, 10, -4 }, { -8436, 10, -4 }, { -11526, 10, -4 }, { 15446, 10, -4 }, { 5446, 10, -4 }, { -15127, 10, -4 }, { -21308, 10, -4 }, { 20446, 10, -4 }, { 446, 10, -4 }, { -24909, 10, -4 }, { -27999, 10, -4 }, { 15446, 10, -4 }, { 5446, 10, -4 }, { 13614, 10, -4 }, { 236, 10, -2 }, { -13211, 10, -4 }, { -23224, 10, -4 }, { 26646, 10, -4 }, { -5754, 10, -4 }, { -29057, 10, -4 }, { -34063, 10, -4 }, { 18546, 10, -4 }, { 2346, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 14, 17, 18, 16, 19, 20, 21, 22, 23, 24, 22, 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 { 546, 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 6 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07838000000000000000000000000000001830000003060 00000000000060014000001A00000800000C448098003000800002008802A05200020200002400 000888014000C809203688151080610024E00109898789CCF0CE80000000001000000000000000 200001800008000000'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 "2-hydroxy-2-(2-hydroxy-1,3-dioxo-indan-2-yl)indane-1,3-dio ne" }, { 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 "2-hydroxy-2-(2-hydroxy-1,3-dioxo-2-indenyl)indene-1,3-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 "2-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)indene-1,3-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 "2-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)indene-1,3-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 "2-oxidanyl-2-[2-oxidanyl-1,3-bis(oxidanylidene)inden-2-yl] indene-1,3-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 "2-hydroxy-2-(2-hydroxy-1,3-diketo-indan-2-yl)indane-1,3-qu inone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H10O6/c19-13-9-5-1-2-6-10(9)14(20)17(13,23)18( 24)15(21)11-7-3-4-8-12(11)16(18)22/h1-8,23-24H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LWFPYLZOVOCBPZ-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 { 11, 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 "322.04773803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H10O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "322.3" }, { 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=C2C(=C1)C(=O)C(C2=O)(C3(C(=O)C4=CC=CC=C4C3=O)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=C2C(=C1)C(=O)C(C2=O)(C3(C(=O)C4=CC=CC=C4C3=O)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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "322.04773803" } }, 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 } } }