PC-Compounds ::= { { id { id cid 54605616 }, 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 }, element { na, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 19, 29, 19, 6, 8, 22, 7, 10, 11, 14, 15, 10, 12, 19, 20, 13, 21, 13, 23, 16, 24, 17, 25, 18, 26, 18, 27, 28 }, order { double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 7, rtop 10, rbottom 11, 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 }, conformers { { x { { 85991, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 29272, 10, -4 }, { 3291, 10, -4 }, { 37932, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 25981, 10, -4 } }, y { { 362, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 662, 10, -2 }, { 543, 10, -2 }, { 3, 10, 0 }, { 231, 10, -2 }, { 381, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 774, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 443, 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 5 }, { 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 '00000371C07330200000000000000000000000000000000000003040 00000000000000010000001E00180800000C0C81900030C880620200A803A4F248009204002002 001888011064D808243688919180700064B80008D9871000000000000000000000000000000000 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)-6-oxo-3-(phenylhydrazono)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)-6-oxo-3-(phenylhydrazinylidene)-1-cyclohexa-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)-6-oxo-3-(phenylhydrazinylidene)cyclohex a-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)-6-oxo-3-(phenylhydrazinylidene)cyclohexa-1,4-d iene-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)-6-oxidanylidene-3-(phenylhydrazinylidene)cyclo hexa-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-(phenylhydrazono)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/C13H10N2O3.Na/c16-12-7-6-10(8-11(12)13(17)18)15-1 4-9-4-2-1-3-5-9;/h1-8,14H,(H,17,18);/q;+1/b15-10+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FUCNJVKYQCWMPF-GYVLLFFHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.05891147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H10N2NaO3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)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=C(C=C1)N/N=C/2\C=CC(=O)C(=C2)C(=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 { 788, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.05891147" } }, count { heavy-atom 19, 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 } } }