PC-Compounds ::= { { id { id cid 71311553 }, 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 }, element { k, k, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 20, 32, 21, 33, 18, 19, 18, 19, 20, 21, 34, 35, 14, 28, 29, 15, 30, 31, 16, 18, 22, 17, 19, 23, 20, 24, 25, 21, 26, 27 }, order { single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 12, top 16, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 17, bottom 19, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 8807, 10, -3 }, { 8807, 10, -3 }, { 36108, 10, -4 }, { 36108, 10, -4 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 44768, 10, -4 }, { 44768, 10, -4 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 44768, 10, -4 }, { 44768, 10, -4 }, { 67458, 10, -4 }, { 67458, 10, -4 }, { 57414, 10, -4 }, { 49443, 10, -4 }, { 57414, 10, -4 }, { 49443, 10, -4 }, { 5672, 10, -3 }, { 67458, 10, -4 }, { 5672, 10, -3 }, { 67458, 10, -4 }, { 30739, 10, -4 }, { 30739, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 181, 10, -2 }, { 662, 10, -2 }, { 181, 10, -2 }, { 662, 10, -2 }, { 131, 10, -2 }, { 612, 10, -2 }, { 281, 10, -2 }, { 762, 10, -2 }, { 31, 10, -2 }, { 512, 10, -2 }, { 356, 10, -2 }, { 31, 10, -2 }, { 512, 10, -2 }, { 131, 10, -2 }, { 612, 10, -2 }, { 181, 10, -2 }, { 662, 10, -2 }, { 181, 10, -2 }, { 662, 10, -2 }, { 131, 10, -2 }, { 612, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 7095, 10, -3 }, { 7095, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 481, 10, -2 }, { 481, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 387, 10, -2 }, { 387, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 14, 15 }, aid2 { 12, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 127, 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 11 }, { 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 5 }, { 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 '00000371C0733C000060000000000000000000000000000000000000 00000000000000000000001E00100800000828C180040008004002000800009008000000000000 000000818000000200180000000040000610000000004300000000000000000000000000000000 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 "dipotassium;2-amino-4-hydroxy-4-oxo-butanoate;hydrate" }, { 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 "dipotassium;2-amino-4-hydroxy-4-oxobutanoate;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;2-amino-4-hydroxy-4-oxobutanoate;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;2-amino-4-hydroxy-4-oxobutanoate;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;2-azanyl-4-oxidanyl-4-oxidanylidene-butanoate; hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dipotassium;2-amino-4-hydroxy-4-keto-butyrate;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C4H7NO4.2K.H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5 H2,(H,6,7)(H,8,9);;;1H2/q;;2*+1;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YKZPPPNXRZHVGX-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.9973430" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H14K2N2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.40" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.O.[K+].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.O.[K+].[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 { 208, 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 "359.9973430" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }