PC-Compounds ::= { { id { id cid 441314 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 8, 25, 9, 26, 10, 29, 12, 30, 14, 31, 7, 11, 13, 8, 12, 15, 9, 16, 10, 17, 11, 18, 19, 20, 21, 22, 14, 23, 24, 27, 28 }, 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, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 9, below 18, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3403, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 2, 10, 0 }, { 6538, 10, -3 }, { 2866, 10, -3 } }, y { { 175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -37, 10, -2 }, { 187, 10, -2 }, { 206, 10, -2 }, { 187, 10, -2 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 237, 10, -2 }, { 306, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 144, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 7, 8, 9, 10 }, aid2 { 12, 1, 2, 3 } } } } } }, 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 { 179, 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 5 }, { 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 3 }, { 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 '00000371E07238000000000000000000000000000000000000002C00 00000000000000000000001E0000080000083CE180060000030002000000000000000000000000 00000000080000031002008000044000070000910001F060040000000000000000000000000000 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,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidi ne-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,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidi ne-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,4R,5S)-1-(2-hydroxyethy l)-2-(hydroxymethyl)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,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidi ne-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,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidi ne-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,4R,5S)-1-(2-hydroxyethyl)-2-methylol-piperidine-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/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8 ,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IBAQFPQHRJAVAV-ULAWRXDQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -26, 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 "207.11067264" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H17NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "207.22" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 441314" }, { 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(C(N1CCO)CO)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]([C@H](N1CCO)CO)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 { 104, 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 "207.11067264" } }, count { heavy-atom 14, 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 } } }