PC-Compounds ::= { { id { id cid 23676143 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { na, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 3, 10, 19, 11, 10, 11, 8, 17, 18, 8, 9, 12, 13, 10, 14, 11, 15, 16 }, order { ionic, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 10, below 14, parity clockwise, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3732, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 6001, 10, -3 } }, y { { -275, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 187, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 144, 10, -2 }, { 237, 10, -2 }, { 156, 10, -2 } }, style { annotation { wedge-down }, aid1 { 8 }, aid2 { 6 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 149, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C06238200000000000000000000000000000000000000000 00000000000000000000001E00100800000828C180040008004002000800009008000000000000 00000081800000020012008000004000041000000000AC26000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-amino-5-hydroxy-5-oxo-pentanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(4S)-4-amino-5-hydroxy-5-keto-valerate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H, 7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPUQAYUQRXPFSQ-DFWYDOINSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "169.03510202" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C5H8NNaO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "169.11" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CC(=O)[O-])C(C(=O)O)N.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CC(=O)[O-])[C@@H](C(=O)O)N.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "169.03510202" } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }