PC-Compounds ::= { { id { id cid 31889 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { fe, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 9, 19, 12, 20, 12, 13, 21, 14, 22, 13, 14, 10, 11, 12, 13, 15, 16, 14, 17, 18 }, order { single, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 2019, 10, -3 }, { 2769, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 269, 10, -3 }, { 2269, 10, -3 }, { 269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1769, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 769, 10, -3 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 23516, 10, -4 }, { 16613, 10, -4 }, { 2459, 10, -3 }, { 4538, 10, -3 }, { 0, 10, 0 }, { 579, 10, -3 } }, y { { 0, 10, 0 }, { 3634, 10, -3 }, { 45, 10, -1 }, { 6, 10, 0 }, { 25, 10, -1 }, { 6232, 10, -3 }, { 25, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { 5366, 10, -3 }, { 5, 10, 0 }, { 3, 10, 0 }, { 5366, 10, -3 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 55781, 10, -4 }, { 59766, 10, -4 }, { 3097, 10, -3 }, { 481, 10, -2 }, { 281, 10, -2 }, { 6769, 10, -3 } } } } } }, charge 2, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 227, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C06038000000002000000000000000000000000000000000 00000000000000000000001A00000800000C448080000008000002000800009008020000000000 00000001400000010016000000004000052000010000CB26000A00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ferrous;citric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "iron(2+);2-oxidanylpropane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ferrous;citric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1- 2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "APVZWAOKZPNDNR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.961938" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H8FeO7+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.97" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 132, 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 "247.961938" } }, count { heavy-atom 14, 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 2, tautomers -1 } } }