PC-Compounds ::= { { id { id cid 192120 }, 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 }, element { k, na, o, o, o, o, o, o, o, o, o, o, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 4, value -1 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 32, 16, 16, 17, 18, 17, 18, 19, 25, 20, 26, 21, 27, 14, 15, 16, 17, 28, 29, 18, 30, 31, 20, 21, 22, 23, 24, 33, 24, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 57331, 10, -4 }, { 5369, 10, -4 }, { 3635, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 1135, 10, -3 }, { 3135, 10, -3 }, { 1135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2635, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1635, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 32176, 10, -4 }, { 25274, 10, -4 }, { 3325, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 } }, y { { 25, 10, -1 }, { 5, 10, -1 }, { 1134, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 3732, 10, -3 }, { 0, 10, 0 }, { 2, 10, 0 }, { 9352, 10, -3 }, { 8352, 10, -3 }, { 8352, 10, -3 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2866, 10, -3 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2866, 10, -3 }, { 8352, 10, -3 }, { 7852, 10, -3 }, { 7852, 10, -3 }, { 6852, 10, -3 }, { 6852, 10, -3 }, { 6352, 10, -3 }, { 9852, 10, -3 }, { 7852, 10, -3 }, { 7852, 10, -3 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 597, 10, -3 }, { 6542, 10, -3 }, { 6542, 10, -3 }, { 5732, 10, -3 }, { 93151, 10, -4 }, { 101621, 10, -4 }, { 10389, 10, -3 }, { 8389, 10, -3 }, { 7542, 10, -3 }, { 73151, 10, -4 }, { 73151, 10, -4 }, { 7542, 10, -3 }, { 8389, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 23 }, aid2 { 20, 21, 22, 23, 24, 24 } } } } } }, charge -1, 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 { 326, 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 10 }, { 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 1 }, { 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 5 }, { 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 '00000371E0703C200040000000000000000000000000000000003000 00000000000000010000001A00000800000C44809002320E80000600880020D208020208002020 000888014688880D273684311A80702225E0150BA807CB660C0A00000008000040000000001000 008000000000000000'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 "potassium;sodium;1,2,3-trimethoxybenzene;citrate" }, { 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 "potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2 ,3-trimethoxybenzene" }, { 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 "potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2 ,3-trimethoxybenzene" }, { 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 "potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2 ,3-trimethoxybenzene" }, { 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 "potassium;sodium;2-oxidanylpropane-1,2,3-tricarboxylate;1, 2,3-trimethoxybenzene" }, { 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 "potassium;sodium;1,2,3-trimethoxybenzene;citrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H12O3.C6H8O7.K.Na/c1-10-7-5-4-6-8(11-2)9(7)12-3 ;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h4-6H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12 );;/q;;2*+1/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RWFAARARVXACLW-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.03564750" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H17KNaO10-" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-]) O.[Na+].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-]) O.[Na+].[K+]" }, { 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 { 168, 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 "419.03564750" } }, count { heavy-atom 27, 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 4, tautomers -1 } } }