PC-Compounds ::= { { id { id cid 115056 }, 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, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 5, 6, 7, 30, 8, 31, 6, 9, 10, 14, 7, 8, 11, 12, 13, 9, 15, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, 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, single } }, stereo { tetrahedral { center 7, above 2, top 5, bottom 9, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 5, bottom 10, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 34352, 10, -4 }, { 26176, 10, -4 }, { 63119, 10, -4 }, { 46718, 10, -4 }, { 4413, 10, -3 }, { 43012, 10, -4 }, { 30403, 10, -4 }, { 58119, 10, -4 }, { 26982, 10, -4 }, { 60707, 10, -4 }, { 41541, 10, -4 }, { 40424, 10, -4 }, { 50083, 10, -4 }, { 46578, 10, -4 }, { 34722, 10, -4 }, { 54134, 10, -4 }, { 2504, 10, -3 }, { 21125, 10, -4 }, { 66647, 10, -4 }, { 62656, 10, -4 }, { 35553, 10, -4 }, { 39937, 10, -4 }, { 4753, 10, -3 }, { 46412, 10, -4 }, { 38819, 10, -4 }, { 34435, 10, -4 }, { 54467, 10, -4 }, { 54467, 10, -4 }, { 45699, 10, -4 }, { 2, 10, 0 }, { 69319, 10, -4 } }, y { { 9505, 10, -4 }, { -23624, 10, -4 }, { -22389, 10, -4 }, { 1019, 10, -4 }, { -8641, 10, -4 }, { 14505, 10, -4 }, { -14561, 10, -4 }, { -13729, 10, -4 }, { -5164, 10, -4 }, { -407, 10, -3 }, { -183, 10, -2 }, { 24164, 10, -4 }, { 21576, 10, -4 }, { -518, 10, -3 }, { -19008, 10, -4 }, { -18479, 10, -4 }, { 724, 10, -4 }, { -7196, 10, -4 }, { -5847, 10, -4 }, { 1816, 10, -4 }, { -16695, 10, -4 }, { -24289, 10, -4 }, { -19905, 10, -4 }, { 25769, 10, -4 }, { 30153, 10, -4 }, { 2256, 10, -3 }, { 17192, 10, -4 }, { 2596, 10, -3 }, { 2596, 10, -3 }, { -24164, 10, -4 }, { -22389, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 8 }, aid2 { 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 { 212, 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 3 }, { 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 2 }, { 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 '00000371E07030000000000000000000000000000000000000003448 80000000000000000000001A00000800000D54A080020200000006000000000000000000000000 00000000000000011002000000024000050000030001C0E0F40E8000000000000000C000021000 108000000000000000'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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-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/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8, 11-12H,4-5H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JSNQSLSBBZFGBM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 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 "186.125594432" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H18O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "186.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CC(C(O1)(C(C2)O)C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CC(C(O1)(C(C2)O)C)O)C" }, { 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 { 497, 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 "186.125594432" } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }