PC-Compounds ::= { { id { id cid 54602835 }, 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 1, value 1 }, { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 3, 20, 9, 22, 31, 9, 22, 8, 10, 27, 11, 12, 13, 14, 17, 19, 15, 16, 15, 23, 16, 24, 25, 26, 18, 28, 20, 22, 21, 29, 21, 30 }, order { ionic, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 11, rtop 17, rbottom 19, parity same, 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 { { 97942, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 45981, 10, -4 } }, y { { -431, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 }, { 369, 10, -2 }, { -231, 10, -2 }, { 369, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { 69, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 319, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 }, { -1, 10, 0 }, { -343, 10, -2 }, { -112, 10, -2 }, { 2, 10, 0 }, { -43, 10, -2 }, { 38, 10, -2 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 13, 14 }, aid2 { 13, 14, 15, 16, 15, 16 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 562, 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 4 }, { 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 003888011064DA08243688919180700064B80008D9871000000000008000000000000001000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(3E)-3-[(4-nitrophenyl)hydrazono]-6-oxo-cyclohexa-1 ,4-diene-1-carboxylic acid" }, { 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 "sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxo-1-cyc lohexa-1,4-dienecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-ox ocyclohexa-1,4-diene-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxocycloh exa-1,4-diene-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxidanyli dene-cyclohexa-1,4-diene-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(3E)-6-keto-3-[(4-nitrophenyl)hydrazono]cyclohexa-1 ,4-diene-1-carboxylic acid" }, { 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/c17-12-6-3-9(7-11(12)13(18)19)15-14- 8-1-4-10(5-2-8)16(20)21;/h1-7,14H,(H,18,19);/q;+1/b15-9+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HKSANXZSKDUDBD-NSPIFIKESA-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=C1NN=C2C=CC(=O)C(=C2)C(=O)O)[N+](=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=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)[N+](=O)[O-].[Na+]" }, { 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 } } }