PC-Compounds ::= { { id { id cid 66559595 }, 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 }, element { ti, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 4 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 14, 30, 15, 31, 16, 32, 17, 33, 18, 19, 20, 21, 18, 19, 20, 21, 18, 22, 23, 19, 24, 25, 20, 26, 27, 21, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 6001, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 50261, 10, -4 }, { 50261, 10, -4 }, { 6976, 10, -3 }, { 6976, 10, -3 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 5691, 10, -3 }, { 6311, 10, -3 } }, y { { 0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 34641, 10, -4 }, { -34641, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { 0, 10, 0 }, { -0, 10, 0 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { 31, 10, -2 }, { -31, 10, -2 }, { 4001, 10, -3 }, { -4001, 10, -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 { 346, 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 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 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 '00000371C0703C000000020000000000000000000000000000000000 00000000000000000000001A00000800000000A080020008000002000800009008020000000000 000000004000000110000000000000000000000100000000000000000000000000000000000000 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 "2-hydroxyacetate;titanium(4+)" }, { 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 "2-hydroxyacetate;titanium(4+)" }, { 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 "2-hydroxyacetate;titanium(4+)" }, { 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 "2-hydroxyacetate;titanium(4+)" }, { 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 "2-oxidanylethanoate;titanium(4+)" }, { 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 "glycolate;titanium(4+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/4C2H4O3.Ti/c4*3-1-2(4)5;/h4*3H,1H2,(H,4,5);/q;;;; +4/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GIMXAEZBXRIECN-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 "347.9808165" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H12O12Ti" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.04" }, { 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(=O)[O-])O.C(C(=O)[O-])O.C(C(=O)[O-])O.C(C(=O)[O-])O.[T i+4]" }, { 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(=O)[O-])O.C(C(=O)[O-])O.C(C(=O)[O-])O.C(C(=O)[O-])O.[T i+4]" }, { 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 { 241, 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 "347.9808165" } }, count { heavy-atom 21, 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 5, tautomers -1 } } }