PC-Compounds ::= { { id { id cid 21924868 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24 }, aid2 { 13, 36, 14, 37, 15, 38, 16, 40, 17, 41, 18, 42, 19, 45, 20, 46, 21, 47, 22, 23, 24, 48, 14, 15, 25, 17, 26, 20, 27, 18, 19, 28, 23, 29, 21, 30, 22, 31, 32, 33, 34, 35, 24, 39, 43, 44 }, order { 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 13, above 1, top 14, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 18, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 14, bottom 23, below 29, parity any, type tetrahedral }, tetrahedral { center 18, above 6, top 16, bottom 21, below 30, parity any, type tetrahedral }, tetrahedral { center 19, above 7, top 16, bottom 22, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 34035, 10, -4 }, { 42695, 10, -4 }, { 25375, 10, -4 }, { 3135, 10, -3 }, { 51355, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 8054, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 68676, 10, -4 }, { 65991, 10, -4 }, { 34035, 10, -4 }, { 42695, 10, -4 }, { 25375, 10, -4 }, { 3135, 10, -3 }, { 51355, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 16714, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 60016, 10, -4 }, { 57331, 10, -4 }, { 39404, 10, -4 }, { 48064, 10, -4 }, { 30744, 10, -4 }, { 25981, 10, -4 }, { 45986, 10, -4 }, { 28059, 10, -4 }, { 4538, 10, -3 }, { 12729, 10, -4 }, { 207, 10, -2 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 28665, 10, -4 }, { 48064, 10, -4 }, { 20005, 10, -4 }, { 60016, 10, -4 }, { 25981, 10, -4 }, { 56725, 10, -4 }, { 1732, 10, -3 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 4538, 10, -3 }, { 2685, 10, -4 }, { 0, 10, 0 }, { 7136, 10, -3 } }, y { { 31, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 543, 10, -2 }, { 31, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 }, { 181, 10, -2 }, { 693, 10, -2 }, { 543, 10, -2 }, { 131, 10, -2 }, { 643, 10, -2 }, { 131, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 643, 10, -2 }, { 131, 10, -2 }, { 693, 10, -2 }, { 693, 10, -2 }, { 131, 10, -2 }, { 643, 10, -2 }, { 643, 10, -2 }, { 181, 10, -2 }, { 693, 10, -2 }, { 1, 10, 0 }, { 212, 10, -2 }, { 212, 10, -2 }, { 612, 10, -2 }, { 1, 10, 0 }, { 724, 10, -2 }, { 724, 10, -2 }, { 8351, 10, -4 }, { 8351, 10, -4 }, { 5955, 10, -3 }, { 5955, 10, -3 }, { 0, 10, 0 }, { 312, 10, -2 }, { 312, 10, -2 }, { 243, 10, -2 }, { 512, 10, -2 }, { 0, 10, 0 }, { 824, 10, -2 }, { 7405, 10, -3 }, { 7405, 10, -3 }, { 824, 10, -2 }, { 15, 10, -1 }, { 662, 10, -2 }, { 674, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 13, 14, 15, 16, 17, 18, 19 }, aid2 { 1, 2, 3, 4, 5, 6, 7 } } } } } }, 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 { 285, 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 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 10 }, { 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 10 }, { 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 '00000371E0703C000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A080020000000002000800881080020000000000 00000001400000011016000000004000052000010001CA6C044000000000000000000000000000 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 "2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan- 2-one" }, { 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 "2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxy-2-hex anone" }, { 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 "2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan- 2-one" }, { 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 "2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan- 2-one" }, { 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 "2,3,4,5,6-pentakis(oxidanyl)hexanal;1,3,4,5,6-pentakis(oxi danyl)hexan-2-one" }, { 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 "2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan- 2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11- 12H,1-2H2;1,3-6,8-12H,2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PJVXUVWGSCCGHT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.12677620" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H24O12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.31" }, { 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(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)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 "C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)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 { 236, 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 "360.12677620" } }, count { heavy-atom 24, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }