PC-Compounds ::= { { id { id cid 159496 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13 }, aid2 { 9, 24, 10, 25, 11, 26, 12, 27, 13, 28, 7, 8, 19, 9, 12, 14, 10, 13, 15, 11, 16, 11, 17, 18, 20, 21, 22, 23 }, order { 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, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 8, below 17, 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 }, conformers { { x { { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 6538, 10, -3 }, { 2, 10, 0 } }, y { { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -112, 10, -2 }, { -112, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 131, 10, -2 }, { -162, 10, -2 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 69, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 7, 8, 9, 10 }, aid2 { 12, 13, 1, 2 } } } } } }, 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 { 151, 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 6 }, { 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 2 }, { 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 '00000371C06238000000000000000000000000000000000000002C00 00000000000000000000001E0010080000083CE18006000002C002000000000000000000000000 00000080080000031002008000044000071000910001F0E0240000000000000000000000000000 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,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol" }, { 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,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol" }, { 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,5S,6R)-2,6-bis(hydroxym ethyl)piperidine-3,4,5-triol" }, { 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,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol" }, { 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,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol" }, { 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,5S,6R)-2,6-dimethylolpiperidine-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H, 1-2H2/t3-,4-,5-,6+,7?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CLVUFWXGNIFGNC-QTSLKERKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -24, 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 "193.09502258" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C7H15NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "193.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C1C(C(C(C(N1)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@@H]1[C@H](C([C@H]([C@H](N1)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 { 113, 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 "193.09502258" } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }