PC-Compounds ::= { { id { id cid 54713437 }, 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, 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 }, charge { { aid 1, value 1 }, { aid 3, value -1 }, { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22 }, aid2 { 18, 21, 23, 31, 23, 10, 10, 9, 11, 27, 12, 17, 15, 16, 14, 18, 14, 21, 23, 24, 19, 25, 20, 26, 19, 20, 22, 28, 29, 22, 30 }, order { double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 12, rtop 14, rbottom 18, 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 { { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 57932, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 31951, 10, -4 }, { 54641, 10, -4 } }, y { { 144, 10, -2 }, { -106, 10, -2 }, { 194, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { 144, 10, -2 }, { -106, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 }, { 144, 10, -2 }, { 44, 10, -2 }, { 294, 10, -2 }, { 175, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { -137, 10, -2 }, { -125, 10, -2 }, { -368, 10, -2 }, { 13, 10, -2 }, { 406, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 16, 17, 17 }, aid2 { 15, 16, 19, 20, 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 { 593, 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 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 00000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002022 003888013064DA08242680919180700061F80008D9871000000000008000000000000001000000 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;(4Z)-6-carboxy-4-[(4-nitrophenyl)hydrazono]-3-oxo-c yclohexa-1,5-dien-1-olate" }, { 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;(4Z)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3 -oxo-1-cyclohexa-1,5-dienolate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(4Z)-6-carboxy-4-[(4-nitrophenyl)hydrazinyli dene]-3-oxocyclohexa-1,5-dien-1-olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(4Z)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3 -oxocyclohexa-1,5-dien-1-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(4Z)-6-carboxy-4-[(4-nitrophenyl)hydrazinylidene]-3 -oxidanylidene-cyclohexa-1,5-dien-1-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(4Z)-6-carboxy-3-keto-4-[(4-nitrophenyl)hydrazono]c yclohexa-1,5-dien-1-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H9N3O6.Na/c17-11-6-12(18)10(5-9(11)13(19)20)15 -14-7-1-3-8(4-2-7)16(21)22;/h1-6,14,17H,(H,19,20);/q;+1/p-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 "NRMAMUBNUARTPA-AZJSCORLSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "325.03107927" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H8N3NaO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "325.21" }, { 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=C(C(=CC2=O)[O-])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=C(C(=CC2=O)[O-])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 { 148, 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 "325.03107927" } }, count { heavy-atom 23, 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 } } }