PC-Compounds ::= { { id { id cid 103023 }, 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, 10, 11, 11 }, aid2 { 6, 10, 7, 20, 8, 21, 9, 22, 11, 23, 7, 9, 12, 8, 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 1, top 7, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 8, bottom 6, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 6, bottom 11, below 15, 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 { { 50298, 10, -4 }, { 24608, 10, -4 }, { 3133, 10, -3 }, { 33548, 10, -4 }, { 50868, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 42208, 10, -4 }, { 47208, 10, -4 }, { 50868, 10, -4 }, { 47732, 10, -4 }, { 33148, 10, -4 }, { 31085, 10, -4 }, { 42208, 10, -4 }, { 4656, 10, -3 }, { 53273, 10, -4 }, { 52989, 10, -4 }, { 56974, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 33548, 10, -4 }, { 56238, 10, -4 } }, y { { -5357, 10, -4 }, { -2266, 10, -4 }, { -22957, 10, -4 }, { 15521, 10, -4 }, { 25521, 10, -4 }, { 521, 10, -4 }, { -5357, 10, -4 }, { -14867, 10, -4 }, { 10521, 10, -4 }, { -14867, 10, -4 }, { 15521, 10, -4 }, { 3336, 10, -4 }, { 767, 10, -4 }, { -13897, 10, -4 }, { 16721, 10, -4 }, { -21033, 10, -4 }, { -16156, 10, -4 }, { 9695, 10, -4 }, { 16598, 10, -4 }, { -6415, 10, -4 }, { -28621, 10, -4 }, { 21721, 10, -4 }, { 28621, 10, -4 } }, style { annotation { wavy, wedge-down, wavy, wavy }, aid1 { 6, 7, 8, 9 }, aid2 { 1, 2, 3, 4 } } } } } }, 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 { 128, 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 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 '00000371C06038000000000000000000000000000001200000000000 00000000000000000000001A00000800000814A080020000000006000000000000000000000000 00000000000000011002000000024000050000030001C060040000000000000000000000000000 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)-2-(1,2-dihydroxyethyl)tetrahydrofuran-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 "(3S)-2-(1,2-dihydroxyethyl)oxolane-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 "(3S)-2-(1,2-dihydroxyethyl)oxolane-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 "(3S)-2-(1,2-dihydroxyethyl)oxolane-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 "(3S)-2-[1,2-bis(oxidanyl)ethyl]oxolane-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 "(3S)-2-(1,2-dihydroxyethyl)tetrahydrofuran-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/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t 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 "JNYAEWCLZODPBN-CTQIIAAMSA-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 "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(C(O1)C(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 "C1C([C@@H](C(O1)C(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 { 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 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }