PC-Compounds ::= { { id { id cid 57371580 }, 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, 37, 38, 39, 40, 41, 42, 43 }, element { mg, o, o, o, 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, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 6, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 34, 21, 35, 20, 21, 22, 22, 23, 23, 36, 37, 38, 39, 40, 41, 42, 43, 16, 30, 31, 17, 32, 33, 18, 20, 24, 19, 21, 25, 22, 26, 27, 23, 28, 29 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 18, bottom 20, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 19, bottom 21, below 25, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 57331, 10, -4 }, { 109292, 10, -4 }, { 5369, 10, -4 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 86602, 10, -4 }, { 28059, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 97341, 10, -4 }, { 86602, 10, -4 }, { 28059, 10, -4 }, { 1732, 10, -3 }, { 114662, 10, -4 }, { 0, 10, 0 }, { 627, 10, -2 }, { 51962, 10, -4 }, { 627, 10, -2 }, { 51962, 10, -4 }, { 627, 10, -2 }, { 51962, 10, -4 }, { 627, 10, -2 }, { 51962, 10, -4 } }, y { { 131, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 481, 10, -2 }, { 731, 10, -2 }, { 981, 10, -2 }, { 1231, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 1, 10, 0 }, { 1, 10, 0 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 162, 10, -2 }, { 162, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 } }, style { annotation { wedge-up, wedge-down }, aid1 { 16, 17 }, aid2 { 14, 15 } } } } } }, 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 14 }, { 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 8 }, { 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 '00000371E0733C000000200000000000000000000000000000000000 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 "magnesium;(3S)-3-amino-4-hydroxy-4-oxo-butanoate;tetrahydr ate" }, { 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 "magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;tetrahydra te" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;tet rahydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(3S)-3-amino-4-hydroxy-4-oxobutanoate;tetrahydra te" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoa te;tetrahydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;(3S)-3-amino-4-hydroxy-4-keto-butyrate;tetrahydr ate" }, { 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.Mg.4H2O/c2*5-2(4(8)9)1-3(6)7;;;;;/h2*2H, 1,5H2,(H,6,7)(H,8,9);;4*1H2/q;;+2;;;;/p-2/t2*2-;;;;;/m00...../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRSJYWPXKKSOCQ-CBAPHJFVSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.0866658" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H20MgN2O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.56" }, { 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.O.O.O.[Mg+ 2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C([C@@H](C(=O)O)N)C(=O)[O-].C([C@@H](C(=O)O)N)C(=O)[O-].O. O.O.O.[Mg+2]" }, { 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 { 211, 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 "360.0866658" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 7, tautomers -1 } } }