PC-Compounds ::= { { id { id cid 57369175 }, 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 }, element { o, c, c, 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 }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 16, 3, 5, 8, 9, 4, 17, 18, 6, 19, 20, 7, 10, 7, 21, 22, 11, 23, 24, 25, 26, 27, 28, 12, 29, 30, 31, 32, 13, 33, 14, 15, 34, 35, 36, 16, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 29, right 12, rtop 13, rbottom 33, parity any, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 66962, 10, -4 }, { 61962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 95482, 10, -4 }, { 92382, 10, -4 }, { 61592, 10, -4 }, { 63862, 10, -4 }, { 72331, 10, -4 }, { 61962, 10, -4 }, { 55762, 10, -4 }, { 61962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 86822, 10, -4 }, { 54641, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 } }, y { { -127, 10, -3 }, { -1127, 10, -3 }, { -1627, 10, -3 }, { -1127, 10, -3 }, { -127, 10, -3 }, { -127, 10, -3 }, { 373, 10, -3 }, { -1993, 10, -3 }, { -1127, 10, -3 }, { 373, 10, -3 }, { 1373, 10, -3 }, { -127, 10, -3 }, { 373, 10, -3 }, { 1373, 10, -3 }, { -127, 10, -3 }, { 373, 10, -3 }, { -21019, 10, -4 }, { -21019, 10, -4 }, { -17096, 10, -4 }, { -10193, 10, -4 }, { -127, 10, -3 }, { 4099, 10, -4 }, { -1683, 10, -3 }, { -253, 10, -2 }, { -2303, 10, -3 }, { -507, 10, -3 }, { -1127, 10, -3 }, { -1747, 10, -3 }, { 993, 10, -3 }, { 1993, 10, -3 }, { 1373, 10, -3 }, { 1373, 10, -3 }, { -747, 10, -3 }, { 1373, 10, -3 }, { 1993, 10, -3 }, { 1373, 10, -3 }, { -747, 10, -3 }, { 993, 10, -3 } }, style { annotation { crossed, crossed }, aid1 { 10, 13 }, aid2 { 12, 15 } } } } } }, 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 { 354, 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 1 }, { 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 0 }, { 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 3 }, { 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 '00000371E07020000000000000000000000000000000000000002000 00000000000000000000001A00000000000E00A080020200000000008802285280000000002000 000808000000480800020001000000000080000881030080C00F00000000000000000000000000 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 "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cycloh exen-1-yl]-3-methyl-penta-2,4-dienal" }, { 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 "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)-1-cyc lohexenyl]-3-methylpenta-2,4-dienal" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cycloh exen-1-yl]-3-methylpenta-2,4-dienal" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cycloh exen-1-yl]-3-methylpenta-2,4-dienal" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cycloh exen-1-yl]-3-methyl-penta-2,4-dienal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cycloh exen-1-yl]-3-methyl-penta-2,4-dienal" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3) 4/h7-9,11H,5-6,10H2,1-4H3/i2D3,6D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OPSSCPNCFKJCFR-QKLSXCJMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 43, 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 "223.198449051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H22O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "223.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H]C1(CCC(C(=C1C([2H])([2H])[2H])C=CC(=CC=O)C)(C)C)[2H]" }, { 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 { 171, 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 "223.198449051" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 5, covalent-unit 1, tautomers -1 } } }