PC-Compounds ::= { { id { id cid 71587589 }, 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 }, element { mg, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 4, value -1 }, { aid 5, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 10, 24, 11, 25, 14, 15, 14, 15, 26, 27, 28, 29, 12, 14, 16, 13, 15, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 15, below 17, 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 }, conformers { { x { { 4001, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 72191, 10, -4 }, { 65991, 10, -4 }, { 59791, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 80021, 10, -4 }, { 0, 10, 0 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 4538, 10, -3 }, { 34641, 10, -4 } }, y { { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 512, 10, -2 }, { 762, 10, -2 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 88, 10, -2 }, { 88, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 25, 10, -1 }, { 25, 10, -1 }, { 312, 10, -2 }, { 25, 10, -1 }, { 131, 10, -2 }, { 131, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 10, 11 }, aid2 { 2, 3 } } } } } }, 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 { 535, 10, -1 } }, { 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 8 }, { 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 4 }, { 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 0 }, { 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 '00000371C0603C000000200000000000000000000000000000000000 00000000000000000000001A00000800000814A080020208000002000800009008020000000000 000000014000000110000000000000000000000100000000000000000000000000000000000000 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 "magnesium;2-hydroxypropanoate;dihydrate" }, { 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 "magnesium;2-hydroxypropanoate;dihydrate" }, { 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 "magnesium;2-hydroxypropanoate;dihydrate" }, { 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 "magnesium;2-hydroxypropanoate;dihydrate" }, { 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 "magnesium;2-oxidanylpropanoate;dihydrate" }, { 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 "magnesium;lactate;dihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C3H6O3.Mg.2H2O/c2*1-2(4)3(5)6;;;/h2*2,4H,1H3,(H, 5,6);;2*1H2/q;;+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KSHMINBVGAHXNS-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "238.0539091" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H14MgO8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "238.48" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.[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 "CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.[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 { 123, 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 "238.0539091" } }, count { heavy-atom 15, 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 } } }