PC-Compounds ::= { { id { id cid 6389327 }, 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 }, element { co, s, o, o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 16 }, aid2 { 3, 4, 5, 6, 7, 10, 11, 15, 13, 19, 14, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 14, 11, 12, 17, 13, 16, 14, 15, 18, 30, 31, 32, 33, 34 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 2, top 10, bottom 13, below 16, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 15, below 18, 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 }, conformers { { x { { 35954, 10, -4 }, { 60162, 10, -4 }, { 39044, 10, -4 }, { 31257, 10, -4 }, { 27864, 10, -4 }, { 26106, 10, -4 }, { 45465, 10, -4 }, { 54922, 10, -4 }, { 3347, 10, -3 }, { 44044, 10, -4 }, { 52135, 10, -4 }, { 47141, 10, -4 }, { 49044, 10, -4 }, { 37205, 10, -4 }, { 57082, 10, -4 }, { 60225, 10, -4 }, { 4906, 10, -3 }, { 47684, 10, -4 }, { 38396, 10, -4 }, { 26128, 10, -4 }, { 22848, 10, -4 }, { 30386, 10, -4 }, { 28512, 10, -4 }, { 2, 10, 0 }, { 23005, 10, -4 }, { 22122, 10, -4 }, { 51361, 10, -4 }, { 47381, 10, -4 }, { 43549, 10, -4 }, { 56435, 10, -4 }, { 63146, 10, -4 }, { 63869, 10, -4 }, { 65241, 10, -4 }, { 5658, 10, -3 } }, y { { 4377, 10, -4 }, { -1487, 10, -4 }, { 13887, 10, -4 }, { -4552, 10, -4 }, { 10254, 10, -4 }, { 2641, 10, -4 }, { 7467, 10, -4 }, { 21977, 10, -4 }, { -21977, 10, -4 }, { -1501, 10, -4 }, { 4377, 10, -4 }, { -10947, 10, -4 }, { 13887, 10, -4 }, { -12701, 10, -4 }, { -10939, 10, -4 }, { 10254, 10, -4 }, { -5146, 10, -4 }, { -17124, 10, -4 }, { 20053, 10, -4 }, { -8035, 10, -4 }, { 13899, 10, -4 }, { 4591, 10, -4 }, { 1642, 10, -3 }, { 1566, 10, -4 }, { -2727, 10, -4 }, { 7392, 10, -4 }, { 9383, 10, -4 }, { 157, 10, -3 }, { 13363, 10, -4 }, { -17105, 10, -4 }, { -1223, 10, -3 }, { 5239, 10, -4 }, { 13899, 10, -4 }, { 1527, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 11, 12 }, aid2 { 16, 14 } } } } } }, charge 3, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 241, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E0623800400000100000000000000000000162C580000000 00000000162C00000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020000200020004000001000B000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarbox ylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarbox ylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarbox ylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C6H9NO4S.Co.3H2O/c1-6(5(10)11)7-3(2-12-6)4(8)9;;; ;/h3,7H,2H2,1H3,(H,8,9)(H,10,11);;3*1H2/p+3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFZSEMMAHKDJJN-UHFFFAOYSA-Q" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.013592" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C6H18CoNO7S+3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 115, 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 "307.013592" } }, count { heavy-atom 16, 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 } } }