PC-Compounds ::= { { id { id cid 71587404 }, 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 }, element { s, s, mg, o, o, o, o, o, o, n, n, 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, h }, charge { { aid 3, value 2 }, { aid 4, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 17, 25, 18, 18, 19, 19, 20, 21, 12, 20, 36, 13, 21, 37, 14, 18, 26, 15, 19, 27, 16, 28, 29, 17, 30, 31, 32, 33, 34, 35, 22, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, double, 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, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 19, below 27, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 106603, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 } }, y { { -175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 137, 10, -2 }, { 137, 10, -2 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { 187, 10, -2 }, { 187, 10, -2 }, { 7131, 10, -4 }, { 156, 10, -2 }, { 17869, 10, -4 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 } }, style { annotation { wedge-up, wedge-down }, aid1 { 12, 13 }, aid2 { 10, 11 } } } } } }, 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 { 167, 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 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 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 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 '00000371E07338006000200000000000000000000000000000000000 00000000000000000000001E04100000000828C5C004820802C000080800019018000000000000 100000818800000200102000200400000416009000000000000000000000000000000000000000 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;(2S)-2-acetamido-4-methylsulfanyl-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 "magnesium;(2S)-2-acetamido-4-(methylthio)butanoate" }, { 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;(2S)-2-acetamido-4-methylsulfanylbutanoate" }, { 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;(2S)-2-acetamido-4-methylsulfanylbutanoate" }, { 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;(2S)-2-acetamido-4-methylsulfanyl-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 "magnesium;(2S)-2-acetamido-4-(methylthio)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/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6 H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RKTIGKJUTHIMNR-UAIGZDOSSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.0926205" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H24MgN2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC(CCSC)C(=O)[O-].CC(=O)NC(CCSC)C(=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(=O)N[C@@H](CCSC)C(=O)[O-].CC(=O)N[C@@H](CCSC)C(=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 { 189, 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 "404.0926205" } }, count { heavy-atom 25, 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 3, tautomers -1 } } }