PC-Compounds ::= { { id { id cid 23424000 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { na, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 4, 8, 13, 9, 18, 10, 11, 19, 12, 20, 13, 9, 10, 14, 11, 15, 12, 16, 17, 13 }, order { ionic, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 11, below 15, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2, 10, 0 }, { 53122, 10, -4 }, { 36372, 10, -4 }, { 27431, 10, -4 }, { 53692, 10, -4 }, { 34154, 10, -4 }, { 5591, 10, -3 }, { 45032, 10, -4 }, { 45032, 10, -4 }, { 36942, 10, -4 }, { 53692, 10, -4 }, { 40032, 10, -4 }, { 50032, 10, -4 }, { 50556, 10, -4 }, { 39663, 10, -4 }, { 55813, 10, -4 }, { 59798, 10, -4 }, { 36372, 10, -4 }, { 59062, 10, -4 }, { 36676, 10, -4 } }, y { { -8958, 10, -4 }, { -5357, 10, -4 }, { 15521, 10, -4 }, { -2266, 10, -4 }, { 25521, 10, -4 }, { -22957, 10, -4 }, { -22957, 10, -4 }, { 521, 10, -4 }, { 10521, 10, -4 }, { -5357, 10, -4 }, { 15521, 10, -4 }, { -14867, 10, -4 }, { -14867, 10, -4 }, { 3336, 10, -4 }, { 7421, 10, -4 }, { 9695, 10, -4 }, { 16598, 10, -4 }, { 21721, 10, -4 }, { 28621, 10, -4 }, { -28621, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 8, 9 }, aid2 { 10, 3 } } } } } }, 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 { 237, 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 3 }, { 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 '00000371806038200000000000000000000000000001000000000000 00000000000000000000001A00000800000814A08002000800000600880000D008020000002020 0000080040004801140000200002500005C0000B21024000000000000000000000000000000000 000000000000000000'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 "sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-o late" }, { 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 "sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-o late" }, { 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 "sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-fu ran-3-olate" }, { 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 "sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-o late" }, { 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 "sodium;2-[1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-oxidanylide ne-2H-furan-3-olate" }, { 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 "sodium;2-(1,2-dihydroxyethyl)-4-hydroxy-5-keto-2H-furan-3- olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-1 0H,1H2;/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PPASLZSBLFJQEF-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "198.01403222" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H7NaO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "198.11" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]" }, { 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 { 11, 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 "198.01403222" } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }