PC-Compounds ::= { { id { id cid 25310 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, 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, 8, 8, 9, 9, 10, 11, 11, 11 }, aid2 { 9, 10, 6, 20, 7, 21, 8, 22, 10, 23, 7, 8, 12, 9, 13, 10, 14, 11, 15, 16, 17, 18, 19 }, order { 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 6, above 2, top 8, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 9, bottom 6, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 6, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 7, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 5, bottom 8, below 16, 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 }, conformers { { x { { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6538, 10, -3 }, { 6001, 10, -3 } }, y { { 1345, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { -655, 10, -3 }, { 1345, 10, -3 }, { -655, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { 1345, 10, -3 }, { -965, 10, -3 }, { -775, 10, -3 }, { 155, 10, -3 }, { 1465, 10, -3 }, { 1465, 10, -3 }, { 18819, 10, -4 }, { 1655, 10, -3 }, { 8081, 10, -4 }, { -1965, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { 1965, 10, -3 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-down, wavy }, aid1 { 6, 7, 8, 9, 10 }, aid2 { 2, 3, 4, 11, 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 { 139, 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 5 }, { 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 4 }, { 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 0 }, { 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 '00000371C06038000000000000000000000000000000000000002400 00000000000000000000001A00000800000814B080030208000006000000000000000000000000 00000000000000111002000000024000050000070001C060040000000000000000000000000000 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 "(3R,4R,5R,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol" }, { 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 "(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol" }, { 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 "(3R,4R,5R,6S)-6-methyloxane-2, 3,4,5-tetrol" }, { 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 "(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol" }, { 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 "(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol" }, { 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 "(3R,4R,5R,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2- ,3-,4+,5+,6?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SHZGCJCMOBCMKK-JFNONXLTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -21, 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 "164.06847348" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H12O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "164.16" }, { 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 25310" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(C(C(O1)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@H]([C@H](C(O1)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 { 902, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "164.06847348" } }, count { heavy-atom 11, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }