PC-Compounds ::= { { id { id cid 16682736 }, 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 }, element { sb, sb, k, k, o, o, o, 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 }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 13, value -1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 5, 7, 9, 6, 8, 10, 20, 21, 22, 23, 24, 25, 24, 25, 26, 27, 26, 27, 32, 33, 34, 35, 36, 37, 23, 24, 28, 22, 25, 29, 26, 30, 27, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 23, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 21, above 6, top 22, bottom 25, below 29, parity any, type tetrahedral }, tetrahedral { center 22, above 7, top 21, bottom 26, below 30, parity any, type tetrahedral }, tetrahedral { center 23, above 8, top 20, bottom 27, below 31, 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, 35, 36, 37 }, conformers { { x { { 19856, 10, -4 }, { 35368, 10, -4 }, { 4197, 10, -4 }, { 46449, 10, -4 }, { 11766, 10, -4 }, { 35891, 10, -4 }, { 27287, 10, -4 }, { 26458, 10, -4 }, { 27946, 10, -4 }, { 45318, 10, -4 }, { 29239, 10, -4 }, { 58162, 10, -4 }, { 39954, 10, -4 }, { 11615, 10, -4 }, { 53125, 10, -4 }, { 0, 10, 0 }, { 83552, 10, -4 }, { 29081, 10, -4 }, { 83552, 10, -4 }, { 14856, 10, -4 }, { 41338, 10, -4 }, { 36798, 10, -4 }, { 16935, 10, -4 }, { 24856, 10, -4 }, { 48433, 10, -4 }, { 43292, 10, -4 }, { 9517, 10, -4 }, { 8867, 10, -4 }, { 46362, 10, -4 }, { 35115, 10, -4 }, { 18242, 10, -4 }, { 88921, 10, -4 }, { 78182, 10, -4 }, { 3445, 10, -3 }, { 23712, 10, -4 }, { 88921, 10, -4 }, { 78182, 10, -4 } }, y { { 28236, 10, -4 }, { 51918, 10, -4 }, { 76595, 10, -4 }, { 0, 10, 0 }, { 34114, 10, -4 }, { 41931, 10, -4 }, { 21544, 10, -4 }, { 56457, 10, -4 }, { 34114, 10, -4 }, { 50294, 10, -4 }, { 52612, 10, -4 }, { 38394, 10, -4 }, { 7604, 10, -4 }, { 69889, 10, -4 }, { 18853, 10, -4 }, { 57041, 10, -4 }, { 35795, 10, -4 }, { 96616, 10, -4 }, { 6082, 10, -3 }, { 43624, 10, -4 }, { 33545, 10, -4 }, { 24634, 10, -4 }, { 53406, 10, -4 }, { 43624, 10, -4 }, { 40706, 10, -4 }, { 1703, 10, -3 }, { 60112, 10, -4 }, { 45229, 10, -4 }, { 29912, 10, -4 }, { 18667, 10, -4 }, { 59466, 10, -4 }, { 38895, 10, -4 }, { 38895, 10, -4 }, { 99716, 10, -4 }, { 99716, 10, -4 }, { 6392, 10, -3 }, { 6392, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 20, 21, 22, 23 }, aid2 { 24, 25, 26, 27 } } } } } }, 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 { 49, 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 15 }, { 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 3 }, { 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 '00000371C0703C000060000000004000000000000001224000000000 00000000000000900000001A00000800000814A080020008000000000800009008020000000000 000000014000000100140000000000000520000000004300000000000000000000000000000000 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 "dipotassium;5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibat ricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { 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 "dipotassium;5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibat ricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { 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 "dipotassium;5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibat ricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { 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 "dipotassium;5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibat ricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { 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 "dipotassium;5,11-bis(oxidanylidene)-2,6,8,12,13,14-hexaoxa -1,7-distibatricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { 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 "dipotassium;5,11-diketo-2,6,8,12,13,14-hexaoxa-1,7-distiba tricyclo[8.2.1.14,7]tetradecane-3,9-dicarboxylate;trihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;; ;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WBTCZEPSIIFINA-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 "667.73741" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H10K2O15Sb2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "667.87" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-] .O.O.O.[K+].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-] .O.O.O.[K+].[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 { 173, 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 "665.73701" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers -1 } } }