PC-Compounds ::= { { id { id cid 70697657 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { s, mg, o, o, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 2 }, { aid 5, value -1 }, { aid 6, value -1 }, { aid 11, value -1 }, { aid 12, value -1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 11, 12, 13, 14, 25, 67, 26, 68, 29, 30, 39, 77, 40, 78, 39, 40, 17, 19, 20, 21, 18, 22, 23, 24, 25, 41, 42, 26, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 29, 31, 39, 30, 32, 40, 33, 34, 35, 69, 36, 70, 37, 71, 38, 72, 37, 73, 38, 74, 75, 76 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 81055, 10, -4 }, { 71055, 10, -4 }, { 15674, 10, -3 }, { 4001, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 71055, 10, -4 }, { 81055, 10, -4 }, { 91055, 10, -4 }, { 81055, 10, -4 }, { 130759, 10, -4 }, { 1403, 10, -3 }, { 13942, 10, -3 }, { 2269, 10, -3 }, { 122099, 10, -4 }, { 125759, 10, -4 }, { 135759, 10, -4 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 14808, 10, -3 }, { 3135, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 827, 10, -2 }, { 827, 10, -2 }, { 143405, 10, -4 }, { 135434, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 118999, 10, -4 }, { 11673, 10, -3 }, { 125199, 10, -4 }, { 131129, 10, -4 }, { 122659, 10, -4 }, { 12039, 10, -3 }, { 13039, 10, -3 }, { 138859, 10, -4 }, { 141129, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 14399, 10, -4 }, { 593, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 2213, 10, -3 }, { 24399, 10, -4 }, { 144095, 10, -4 }, { 152065, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 16211, 10, -3 }, { 4538, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 9136, 10, -3 } }, y { { 1, 10, 0 }, { 0, 10, 0 }, { 824, 10, -2 }, { 824, 10, -2 }, { 662, 10, -2 }, { 1336, 10, -2 }, { 812, 10, -2 }, { 1486, 10, -2 }, { 812, 10, -2 }, { 1486, 10, -2 }, { 1, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 774, 10, -2 }, { 774, 10, -2 }, { 824, 10, -2 }, { 824, 10, -2 }, { 724, 10, -2 }, { 8606, 10, -3 }, { 6874, 10, -3 }, { 724, 10, -2 }, { 8606, 10, -3 }, { 6874, 10, -3 }, { 774, 10, -2 }, { 774, 10, -2 }, { 662, 10, -2 }, { 1336, 10, -2 }, { 612, 10, -2 }, { 1286, 10, -2 }, { 612, 10, -2 }, { 1286, 10, -2 }, { 512, 10, -2 }, { 1186, 10, -2 }, { 512, 10, -2 }, { 1186, 10, -2 }, { 462, 10, -2 }, { 1136, 10, -2 }, { 762, 10, -2 }, { 1436, 10, -2 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 77769, 10, -4 }, { 693, 10, -2 }, { 67031, 10, -4 }, { 8916, 10, -3 }, { 9143, 10, -3 }, { 8296, 10, -3 }, { 6564, 10, -3 }, { 6337, 10, -3 }, { 7184, 10, -3 }, { 77769, 10, -4 }, { 693, 10, -2 }, { 67031, 10, -4 }, { 8916, 10, -3 }, { 9143, 10, -3 }, { 8296, 10, -3 }, { 6564, 10, -3 }, { 6337, 10, -3 }, { 7184, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 793, 10, -2 }, { 793, 10, -2 }, { 643, 10, -2 }, { 1317, 10, -2 }, { 481, 10, -2 }, { 1155, 10, -2 }, { 481, 10, -2 }, { 1155, 10, -2 }, { 4, 10, 0 }, { 1074, 10, -2 }, { 874, 10, -2 }, { 1548, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 29, 31, 30, 32, 33, 34, 35, 36, 37, 38, 37, 38 } } } } } }, 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 { 242, 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 12 }, { 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 6 }, { 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 '00000371F07B3C004000200000000000000000000000000000003060 00000000000000014000001E00000800000C04E19806320E83000200880220D208300200002420 000888010E08C80A373680151280714025E01118998788C8208E00000000000800000000000000 100000000000000000'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-carboxyphenolate;2-hydroxyethyl(trimethyl)ammo nium;sulfate" }, { 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-carboxyphenolate;2-hydroxyethyl(trimethyl)ammo nium;sulfate" }, { 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-carboxyphenolate;2-hydroxyethyl(trimethyl)azan ium;sulfate" }, { 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-carboxyphenolate;2-hydroxyethyl(trimethyl)azan ium;sulfate" }, { 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-carboxyphenolate;2-hydroxyethyl(trimethyl)azan ium;sulfate" }, { 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;2-carboxyphenolate;2-hydroxyethyl(trimethyl)ammo nium;sulfate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C7H6O3.2C5H14NO.Mg.H2O4S/c2*8-6-4-2-1-3-5(6)7(9) 10;2*1-6(2,3)4-5-7;;1-5(2,3)4/h2*1-4,8H,(H,9,10);2*7H,4-5H2,1-3H3;;(H2,1,2,3,4 )/q;;2*+1;+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 "JFFTWGWKXDKILV-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 "602.1995875" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H38MgN2O12S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "602.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)CCO.C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1 =CC=C(C(=C1)C(=O)O)[O-].[O-]S(=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 "C[N+](C)(C)CCO.C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1 =CC=C(C(=C1)C(=O)O)[O-].[O-]S(=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 { 25, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "602.1995875" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers -1 } } }