PC-Compounds ::= { { id { id cid 6850754 }, 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, 45, 46, 47, 48, 49 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 16, 16, 22, 20, 23, 19, 26, 15, 38, 17, 39, 18, 40, 21, 41, 23, 27, 24, 48, 25, 49, 24, 25, 15, 20, 28, 21, 29, 17, 30, 18, 31, 19, 32, 22, 33, 24, 34, 23, 35, 25, 36, 37, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 20, below 28, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 21, below 29, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 17, above 6, top 16, bottom 18, below 31, parity any, type tetrahedral }, tetrahedral { center 18, above 7, top 17, bottom 19, below 32, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 22, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 14, bottom 24, below 34, parity any, type tetrahedral }, tetrahedral { center 21, above 8, top 15, bottom 23, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 19, bottom 25, below 36, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 9, bottom 21, below 37, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 39399, 10, -4 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 827, 10, -2 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 48059, 10, -4 }, { 6538, 10, -3 } }, y { { 595, 10, -3 }, { -905, 10, -3 }, { 2595, 10, -3 }, { -3405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -2405, 10, -3 }, { 595, 10, -3 }, { 2595, 10, -3 }, { 3595, 10, -3 }, { -3405, 10, -3 }, { 2095, 10, -3 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { 2095, 10, -3 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { 2095, 10, -3 }, { 2595, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { 3595, 10, -3 }, { 1405, 10, -3 }, { 285, 10, -3 }, { -95, 10, -3 }, { -1215, 10, -3 }, { -2525, 10, -3 }, { -2715, 10, -3 }, { 2715, 10, -3 }, { 475, 10, -3 }, { -1595, 10, -3 }, { 1785, 10, -3 }, { -715, 10, -3 }, { -715, 10, -3 }, { -2095, 10, -3 }, { 905, 10, -3 }, { -33681, 10, -4 }, { -4215, 10, -3 }, { -44419, 10, -4 }, { 3595, 10, -3 }, { 4215, 10, -3 }, { 3595, 10, -3 }, { 3905, 10, -3 }, { -3715, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 1, 5, 1, 6, 7, 4, 24, 8, 25, 9 } } } } } }, 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 { 541, 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 13 }, { 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 6 }, { 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 6 }, { 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 '00000371E0703C000000000000000000000000000000000000002448 00000000000000000000001A00000800000814B080030208000006000800009008020000000000 00000001400000111016000004224000052000070001CA6C0C4000000000000000000000000000 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 "6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl) oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid" }, { 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 "6-[(2-carboxy-4,5-dihydroxy-6-methoxy-3-oxanyl)oxy]-4,5-di hydroxy-3-methoxy-2-oxanecarboxylic acid" }, { 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 "6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihy droxy-3-methoxyoxane-2-carboxylic acid" }, { 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 "6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihy droxy-3-methoxyoxane-2-carboxylic acid" }, { 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 "6-[2-carboxy-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3-me thoxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid" }, { 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 "6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl) oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25 -8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GKFPPCXIBHQRQT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.10604075" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H22O13" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O" }, { 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 { 202, 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 "398.10604075" } }, count { heavy-atom 27, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }