PC-Compounds ::= { { id { id cid 23581846 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18 }, aid2 { 12, 31, 13, 32, 16, 33, 17, 36, 18, 37, 19, 38, 20, 39, 19, 20, 14, 15, 28, 12, 14, 16, 21, 13, 22, 15, 23, 24, 25, 26, 27, 29, 30, 18, 19, 34, 20, 35 }, order { 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 } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 14, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 19, bottom 18, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 20, bottom 17, below 35, parity counterclockwise, 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 }, conformers { { x { { 2269, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 1403, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 2269, 10, -3 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 5404, 10, -3 }, { 3672, 10, -3 }, { 28059, 10, -4 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 5404, 10, -3 }, { 0, 10, 0 } }, y { { 874, 10, -2 }, { 774, 10, -2 }, { 724, 10, -2 }, { 281, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 281, 10, -2 }, { 574, 10, -2 }, { 724, 10, -2 }, { 774, 10, -2 }, { 724, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 774, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 181, 10, -2 }, { 786, 10, -2 }, { 805, 10, -2 }, { 786, 10, -2 }, { 56574, 10, -4 }, { 63477, 10, -4 }, { 63477, 10, -4 }, { 56574, 10, -4 }, { 512, 10, -2 }, { 8215, 10, -3 }, { 8215, 10, -3 }, { 905, 10, -2 }, { 743, 10, -2 }, { 755, 10, -2 }, { 212, 10, -2 }, { 1, 10, 0 }, { 312, 10, -2 }, { 0, 10, 0 }, { 15, 10, -1 }, { 162, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 11, 12, 13, 17, 18 }, aid2 { 16, 1, 2, 4, 5 } } } } } }, 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 { 243, 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 8 }, { 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 4 }, { 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 '00000371E0723C000000000000000000000000000000000000002C00 00000000000000000000001E00100800000D14E18006000802C002000800009008020000000000 00000081480000031016008000044000073000910000F310020C00000000000000000000000000 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 "(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol" }, { 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 "(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol" }, { 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 "(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol" }, { 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 "(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol" }, { 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 "(2R,3R)-2,3-bis(oxidanyl)butanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol" }, { 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 "(2R,3R)-2,3-dihydroxysuccinic acid;(3R,4R,5R)-5-methylolpiperidine-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8 )2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;1-,2-/m11/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ULBPPCHRAVUQMC-MUMXBIPUSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "297.10598118" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H19NO9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "297.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(C(CN1)O)O)CO.C(C(C(=O)O)O)(C(=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 "C1[C@@H]([C@H]([C@@H](CN1)O)O)CO.[C@@H]([C@H](C(=O)O)O)(C( =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 { 188, 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 "297.10598118" } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }