PC-Compounds ::= { { id { id cid 56642922 }, 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, 32, 33, 34, 35, 36 }, element { k, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21 }, aid2 { 22, 22, 23, 23, 11, 13, 8, 13, 35, 20, 10, 11, 14, 12, 16, 17, 13, 24, 19, 25, 18, 20, 26, 27, 28, 29, 30, 21, 31, 22, 32, 33, 21, 34, 23, 36 }, order { single, double, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 20, rtop 15, rbottom 23, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 29132, 10, -4 }, { 87841, 10, -4 }, { 83856, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 14643, 10, -4 } }, y { { 25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 10347, 10, -4 }, { -5, 10, -1 }, { 2, 10, 0 }, { -10347, 10, -4 }, { 5, 10, -1 }, { 5208, 10, -4 }, { -1, 10, 0 }, { -5208, 10, -4 }, { 1, 10, 0 }, { -2, 10, 0 }, { 81, 10, -2 }, { 16546, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { -16546, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 8329, 10, -4 }, { -162, 10, -2 }, { -8329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 9, 10, 11, 12, 14, 17, 19 }, aid2 { 11, 13, 10, 11, 14, 12, 17, 13, 19, 21, 21 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 441, 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 1 }, { 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 '00000371C07338000040000000000000000000000000000000003C40 00000000000000B1F000001E00180000000C08819E0033F8F26A1000A80326F26C049284292102 201C98213064988820F2C09191842008649802C8C82798A6C00E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "potassium;(2Z)-2-[(4-methyl-2-quinolyl)hydrazono]pentanedi oate" }, { 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 "potassium;(2Z)-2-[(4-methyl-2-quinolinyl)hydrazinylidene]p entanedioate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "potassium;(2Z)-2-[(4-methylquinolin-2-yl)hydrazinyl idene]pentanedioate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "potassium;(2Z)-2-[(4-methylquinolin-2-yl)hydrazinylidene]p entanedioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "potassium;(2Z)-2-[(4-methylquinolin-2-yl)hydrazinylidene]p entanedioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "potassium;(2Z)-2-[(4-methyl-2-quinolyl)hydrazono]glutarate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H15N3O4.K/c1-9-8-13(16-11-5-3-2-4-10(9)11)18-1 7-12(15(21)22)6-7-14(19)20;/h2-5,8H,6-7H2,1H3,(H,16,18)(H,19,20)(H,21,22);/q;+ 1/p-2/b17-12-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HXMBEQXNZWHNTB-HBPAQXCTSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.05431239" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H13KN3O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC2=CC=CC=C12)NN=C(CCC(=O)[O-])C(=O)[O-].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC2=CC=CC=C12)N/N=C(/CCC(=O)[O-])\C(=O)[O-].[K+]" }, { 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 { 118, 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 "338.05431239" } }, 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 } } }