PC-Compounds ::= { { id { id cid 11815275 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { o, o, c, c, h, h, h, h, h, h }, isotope { { aid 3, value 13 }, { aid 4, value 13 }, { aid 5, value 2 }, { aid 6, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4 }, aid2 { 3, 9, 4, 10, 4, 5, 7, 6, 8 }, order { single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 7, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 3, bottom 6, below 8, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, conformers { { x { { 25369, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 5672, 10, -3 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 6, 10, -1 }, { -6, 10, -1 }, { -87, 10, -2 }, { 87, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 3, 4 }, aid2 { 5, 6 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371804030000000000000000000000000000000000000000000 00000000000000000000001A00000800000000A080020000000002000000000000000000000000 000000000000000110000000000000000000000100000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-d iol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dideuterio(1,2-13C2)ethane-1,2-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1+1D,2+1D" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LYCAIKOWRPUZTN-NJBINRJJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "66.056042592" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C2H6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "66.066" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H][13CH]([13CH]([2H])O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 405, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "66.056042592" } }, count { heavy-atom 4, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 4, covalent-unit 1, tautomers -1 } } }