PC-Compounds ::= { { id { id cid 3083632 }, 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, 41 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 9, 10, 15, 8, 9, 11, 12, 8, 10, 13, 14, 9, 10, 15, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 16, 17, 33, 34, 18, 19, 35, 36, 37, 38, 39, 40, 41 }, order { double, double, double, double, 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 } }, 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, 41 }, conformers { { x { { 2134, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 4366, 10, -3 }, { 3366, 10, -3 }, { 25, 10, -1 }, { 2, 10, 0 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 4732, 10, -3 }, { 4903, 10, -3 }, { 4676, 10, -3 }, { 38291, 10, -4 }, { 3903, 10, -3 }, { 3056, 10, -3 }, { 28291, 10, -4 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 49875, 10, -4 }, { 5386, 10, -3 }, { 64641, 10, -4 }, { 58441, 10, -4 }, { 64641, 10, -4 }, { 70841, 10, -4 }, { 76401, 10, -4 }, { 78671, 10, -4 }, { 70201, 10, -4 } }, y { { 1817, 10, -3 }, { 1817, 10, -3 }, { -1183, 10, -3 }, { 317, 10, -3 }, { 1817, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { 1317, 10, -3 }, { 1317, 10, -3 }, { -183, 10, -3 }, { 2683, 10, -3 }, { 2683, 10, -3 }, { -549, 10, -3 }, { 317, 10, -3 }, { -183, 10, -3 }, { -1183, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -1183, 10, -3 }, { -303, 10, -3 }, { 2373, 10, -3 }, { 322, 10, -2 }, { 2993, 10, -3 }, { 2993, 10, -3 }, { 322, 10, -2 }, { 2373, 10, -3 }, { -239, 10, -3 }, { -1086, 10, -3 }, { -859, 10, -3 }, { 937, 10, -3 }, { 317, 10, -3 }, { -303, 10, -3 }, { -10754, 10, -4 }, { -17656, 10, -4 }, { -1063, 10, -3 }, { -2683, 10, -3 }, { -3303, 10, -3 }, { -2683, 10, -3 }, { -172, 10, -2 }, { -873, 10, -3 }, { -6461, 10, -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 { 425, 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 4 }, { 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 0 }, { 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 3 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000000000001A00000000000F048080000200000000000800801000000000000000 00000001000000000012080000000000000000000001088AC0AF00000000000000000000040000 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 "2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5- trione" }, { 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 "2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)cyclohexane-1,3 ,5-trione" }, { 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 "2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5- trione" }, { 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 "2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5- trione" }, { 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 "2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5- trione" }, { 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-isovaleryl-2,2,4,4-tetramethyl-cyclohexane-1,3,5-trione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5 ,6)12(10)18/h8,10H,7H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YDWYMAHAWHBPPT-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 { 29, 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 "266.15180918" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H22O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)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 "CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)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 { 683, 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 "266.15180918" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }