PC-Compounds ::= { { id { id cid 18530782 }, 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 }, element { na, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21 }, aid2 { 20, 22, 31, 9, 9, 22, 8, 10, 26, 11, 13, 12, 14, 15, 19, 13, 23, 17, 18, 24, 16, 25, 20, 22, 18, 27, 28, 21, 29, 21, 30 }, order { double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 11, rtop 19, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 34826, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 69282, 10, -4 }, { 51962, 10, -4 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 46592, 10, -4 }, { 60622, 10, -4 }, { 3135, 10, -3 }, { 43301, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 25981, 10, -4 } }, y { { 0, 10, 0 }, { 75, 10, -1 }, { 9, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 9, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 3, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 6, 10, 0 }, { 7, 10, 0 }, { 75, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 6, 10, 0 }, { 85, 10, -1 }, { 419, 10, -2 }, { 662, 10, -2 }, { 731, 10, -2 }, { 662, 10, -2 }, { 419, 10, -2 }, { 581, 10, -2 }, { 488, 10, -2 }, { 569, 10, -2 }, { 962, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 13, 14, 17 }, aid2 { 12, 14, 13, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 559, 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 7 }, { 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 2 }, { 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 3 }, { 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 '00000371C07338200000000000000000000000000000000000003040 00000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002002 003888011064DA08243688D1D180700064B80008D9871000000000000000040000000000000008 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14- 8-2-1-3-10(6-8)16(20)21;/h1-7,14H,(H,18,19);/b15-9-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SDZKWTVTYNFUQK-SOCRLDLMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.04398968" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H9N3NaO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)O.[N a]" }, { 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 { 125, 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 "310.04398968" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }