PC-Compounds ::= { { id { id cid 57369591 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { mg, mg, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 11, value -1 }, { aid 13, value -1 }, { aid 14, value -1 }, { aid 15, value -1 }, { aid 24, value -1 } } }, bonds { aid1 { 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 31, 58, 32, 59, 33, 60, 34, 61, 31, 32, 33, 34, 35, 35, 36, 37, 38, 36, 37, 38, 23, 50, 51, 25, 52, 53, 26, 54, 55, 27, 56, 57, 24, 31, 39, 35, 40, 28, 32, 41, 29, 33, 42, 30, 34, 43, 36, 44, 45, 37, 46, 47, 38, 48, 49 }, order { ionic, single, single, single, single, single, single, single, single, double, double, double, double, single, double, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 19, top 24, bottom 31, below 39, parity any, type tetrahedral }, tetrahedral { center 25, above 20, top 28, bottom 32, below 41, parity any, type tetrahedral }, tetrahedral { center 26, above 21, top 29, bottom 33, below 42, parity any, type tetrahedral }, tetrahedral { center 27, above 22, top 30, bottom 34, below 43, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 69346, 10, -4 }, { 57331, 10, -4 }, { 38365, 10, -4 }, { 71967, 10, -4 }, { 5369, 10, -4 }, { 109292, 10, -4 }, { 47025, 10, -4 }, { 63306, 10, -4 }, { 1403, 10, -3 }, { 100632, 10, -4 }, { 81666, 10, -4 }, { 73006, 10, -4 }, { 45986, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 37326, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 55685, 10, -4 }, { 45986, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 55685, 10, -4 }, { 64346, 10, -4 }, { 54646, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 54646, 10, -4 }, { 3135, 10, -3 }, { 83312, 10, -4 }, { 47025, 10, -4 }, { 63306, 10, -4 }, { 1403, 10, -3 }, { 100632, 10, -4 }, { 73006, 10, -4 }, { 45986, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 61055, 10, -4 }, { 61246, 10, -4 }, { 49277, 10, -4 }, { 28059, 10, -4 }, { 86602, 10, -4 }, { 56767, 10, -4 }, { 60752, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 50316, 10, -4 }, { 61055, 10, -4 }, { 40617, 10, -4 }, { 45986, 10, -4 }, { 28059, 10, -4 }, { 1732, 10, -3 }, { 97341, 10, -4 }, { 86602, 10, -4 }, { 32996, 10, -4 }, { 77336, 10, -4 }, { 0, 10, 0 }, { 114662, 10, -4 } }, y { { 5754, 10, -3 }, { 131, 10, -2 }, { 612, 10, -2 }, { 1262, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 762, 10, -2 }, { 1412, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 1012, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 1162, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 512, 10, -2 }, { 1312, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 1262, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 1162, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 662, 10, -2 }, { 1312, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 712, 10, -2 }, { 1112, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 581, 10, -2 }, { 71569, 10, -4 }, { 1231, 10, -2 }, { 1, 10, 0 }, { 1, 10, 0 }, { 110374, 10, -4 }, { 117277, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 1281, 10, -2 }, { 1374, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 643, 10, -2 }, { 1293, 10, -2 }, { 162, 10, -2 }, { 162, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 23, 25, 26, 27 }, aid2 { 19, 20, 21, 22 } } } } } }, charge -1, 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 { 259, 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 21 }, { 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 8 }, { 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 8 }, { 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 '00000371E07BBE000000200000000000000000000000000000000000 00000000000000000000001E00100800000828C180040008004002000800009008000000000000 000000818000000200180000000040000610000000004300000000000000000000000000000000 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 "dimagnesium;3-amino-4-hydroxy-4-oxo-butanoate;3-amino-4-hy droxy-4-oxo-butanoate" }, { 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 "dimagnesium;3-amino-4-hydroxy-4-oxobutanoate;3-amino-4-hyd roxy-4-oxobutanoate" }, { 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 "dimagnesium;3-amino-4-hydroxy-4-oxobutanoate;3-amino-4-hyd roxy-4-oxobutanoate" }, { 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 "dimagnesium;3-amino-4-hydroxy-4-oxobutanoate;3-amino-4-hyd roxy-4-oxobutanoate" }, { 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 "dimagnesium;3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate; 3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate" }, { 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 "dimagnesium;3-amino-4-hydroxy-4-keto-butyrate;3-amino-4-hy droxy-4-keto-butyrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/3C4H7NO4.C4H6NO4.2Mg/c4*5-2(4(8)9)1-3(6)7;;/h3*2H ,1,5H2,(H,6,7)(H,8,9);1-2H,5H2,(H,6,7)(H,8,9);;/q;;;-1;2*+2/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DPPRIJVHLBVLCI-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "575.0809890" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H23Mg2N4O16-" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N )C(=O)[O-].[CH-](C(C(=O)O)N)C(=O)[O-].[Mg+2].[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N )C(=O)[O-].[CH-](C(C(=O)O)N)C(=O)[O-].[Mg+2].[Mg+2]" }, { 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 { 414, 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 "575.0809890" } }, count { heavy-atom 38, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers 1 } } }