PC-Compounds ::= { { id { id cid 92092 }, 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 }, element { o, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 7, 18, 8, 21, 9, 22, 10, 23, 11, 12, 24, 8, 9, 13, 10, 14, 11, 15, 16, 17, 12, 19, 20 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, 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 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 6538, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 45981, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 9136, 10, -3 } }, y { { -125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -156, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 156, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down }, aid1 { 7, 8, 9 }, aid2 { 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 { 147, 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 5 }, { 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 '00000371C06038000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A080020000000002000800801000020000000000 00000001400000011016000000004000052000010001CA64040000000000000000000000000000 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 "(3S,4S,5R)-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 "(3S,4S,5R)-1,3,4,5,6-pentahydroxy-2-hexanone" }, { 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 "(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexa n-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 "(3S,4S,5R)-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 "(3S,4S,5R)-1,3,4,5,6-pentakis(oxidanyl)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 "(3S,4S,5R)-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/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H ,1-2H2/t3-,5+,6-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BJHIKXHVCXFQLS-PQLUHFTBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -32, 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 "180.06338810" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H12O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "180.16" }, { 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(=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@H]([C@@H]([C@@H](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 { 118, 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 "180.06338810" } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }