PC-Compounds ::= { { id { id cid 162184 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, o, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 4, 11, 4, 12, 16, 40, 5, 6, 7, 10, 17, 8, 18, 19, 9, 20, 21, 9, 13, 22, 23, 24, 14, 15, 25, 12, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 2, bottom 5, below 6, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 12, bottom 16, below 26, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 45878, 10, -4 }, { 45878, 10, -4 }, { 72614, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 55388, 10, -4 }, { 55388, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 63479, 10, -4 }, { 412, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 188, 10, -2 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 338, 10, -2 }, { 54418, 10, -4 }, { 56678, 10, -4 }, { 61554, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { 66946, 10, -4 }, { 59019, 10, -4 }, { 7763, 10, -3 } }, y { { 1242, 10, -3 }, { -376, 10, -3 }, { 11141, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 21651, 10, -4 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { 15208, 10, -4 }, { -433, 10, -3 }, { 15111, 10, -4 }, { 19096, 10, -4 }, { -6451, 10, -4 }, { -10436, 10, -4 }, { 1299, 10, -3 }, { 8315, 10, -4 }, { 345, 10, -4 }, { -1299, 10, -3 }, { 15454, 10, -4 }, { -6734, 10, -4 }, { -22, 10, -4 }, { 24751, 10, -4 }, { 2702, 10, -3 }, { 18551, 10, -4 }, { -18551, 10, -4 }, { -2702, 10, -3 }, { -24751, 10, -4 }, { -1919, 10, -3 }, { -1299, 10, -3 }, { -679, 10, -3 }, { 20348, 10, -4 }, { 19515, 10, -4 }, { 14785, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 4, 5, 8, 11 }, aid2 { 6, 10, 13, 16 } } } } } }, 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 { 241, 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 1 }, { 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 '00000371E07030000000000000000000000000000001200000003000 00000000000000000000001A00000800000D14A080020208000006000000000000000000000000 0000000000000011100200000022400005000007000180C0F00E80000000000000008000020000 100000000000000000'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 "(6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methan ol" }, { 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 "(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)meth anol" }, { 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 "(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)meth anol" }, { 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 "(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)meth anol" }, { 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 "(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)meth anol" }, { 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 "(6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methan ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14) 16-13/h9-12,14H,4-8H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBJCYZPANVLBRK-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 { 25, 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 "228.17254462" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H24O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "228.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(C2(C1)OCC(O2)CO)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC(C2(C1)OCC(O2)CO)C(C)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 { 387, 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 "228.17254462" } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }