PC-Compounds ::= { { id { id cid 54683147 }, 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 }, element { o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 16, 18, 18, 19 }, aid2 { 12, 15, 11, 20, 13, 23, 16, 24, 17, 25, 15, 19, 26, 20, 10, 11, 13, 14, 15, 12, 18, 16, 17, 21, 17, 19, 22, 20 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 69343, 10, -4 }, { 60522, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 25381, 10, -4 }, { 60682, 10, -4 }, { 87202, 10, -4 }, { 69464, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 60682, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78443, 10, -4 }, { 78523, 10, -4 }, { 69502, 10, -4 }, { 43154, 10, -4 }, { 83776, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 25405, 10, -4 }, { 9256, 10, -3 } }, y { { -12846, 10, -4 }, { 12569, 10, -4 }, { 125, 10, -2 }, { 2395, 10, -4 }, { -18088, 10, -4 }, { -27846, 10, -4 }, { 17605, 10, -4 }, { 27846, 10, -4 }, { -2846, 10, -4 }, { -12846, 10, -4 }, { 2154, 10, -4 }, { -2846, 10, -4 }, { 25, 10, -2 }, { -18193, 10, -4 }, { -17846, 10, -4 }, { -2638, 10, -4 }, { -13054, 10, -4 }, { 2222, 10, -4 }, { 12638, 10, -4 }, { 17846, 10, -4 }, { -24392, 10, -4 }, { -94, 10, -3 }, { 15662, 10, -4 }, { -684, 10, -4 }, { -24288, 10, -4 }, { 14484, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 9, 9, 9, 10, 10, 11, 12, 13, 14, 16, 18, 19 }, aid2 { 12, 15, 11, 20, 10, 11, 13, 14, 15, 12, 18, 16, 17, 17, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 548, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '0000037180703C000000000000000000000000000000000000003040 80000000000000810000001A00000800000C04809800300E80000600880220D208020208002420 000088014688C809273282341A82710125C0150BB987CAECBCCEA0000108001840004000021000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrahydroxypyrano[3,2-c][2]benzopyran-2,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrakis(oxidanyl)pyrano[3,2-c]isochromene-2,6-di one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,8,9,10-tetrahydroxypyran[3,2-c]isochromene-2,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2 -5(14)12(18)20-10/h1-2,13-16H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYKVZHXHVUVABA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 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 "278.00626715" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H6O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C2C(=C(C(=C1O)O)O)C3=C(C=C(C(=O)O3)O)OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C2C(=C(C(=C1O)O)O)C3=C(C=C(C(=O)O3)O)OC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.00626715" } }, count { heavy-atom 20, 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 } } }