PC-Compounds ::= { { id { id cid 56992232 }, 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, 42, 43, 44, 45, 46, 47 }, element { o, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 21, 3, 4, 8, 9, 5, 22, 23, 7, 10, 6, 24, 25, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 16, 15, 17, 18, 39, 40, 41, 42, 43, 19, 44, 19, 20, 45, 21, 46, 47 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 34, right 12, rtop 13, rbottom 38, parity any, type planar }, planar { left 13, ltop 12, lbottom 16, right 14, rtop 15, rbottom 17, parity any, type planar }, planar { left 18, ltop 15, lbottom 19, right 20, rtop 21, rbottom 46, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 2, 10, 0 }, { 104896, 10, -4 }, { 113557, 10, -4 }, { 96236, 10, -4 }, { 113557, 10, -4 }, { 104896, 10, -4 }, { 96236, 10, -4 }, { 109896, 10, -4 }, { 99896, 10, -4 }, { 87576, 10, -4 }, { 87576, 10, -4 }, { 78916, 10, -4 }, { 70255, 10, -4 }, { 61595, 10, -4 }, { 5246, 10, -3 }, { 70255, 10, -4 }, { 6055, 10, -3 }, { 45768, 10, -4 }, { 50768, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 119662, 10, -4 }, { 115677, 10, -4 }, { 115677, 10, -4 }, { 119662, 10, -4 }, { 100911, 10, -4 }, { 108882, 10, -4 }, { 115266, 10, -4 }, { 112996, 10, -4 }, { 104527, 10, -4 }, { 105266, 10, -4 }, { 96796, 10, -4 }, { 94527, 10, -4 }, { 87576, 10, -4 }, { 84476, 10, -4 }, { 82206, 10, -4 }, { 90676, 10, -4 }, { 78916, 10, -4 }, { 5556, 10, -3 }, { 47444, 10, -4 }, { 76455, 10, -4 }, { 70255, 10, -4 }, { 64055, 10, -4 }, { 65157, 10, -4 }, { 48246, 10, -4 }, { 33301, 10, -4 }, { 32467, 10, -4 } }, y { { -8827, 10, -4 }, { 5536, 10, -4 }, { 536, 10, -4 }, { 536, 10, -4 }, { -9464, 10, -4 }, { -14464, 10, -4 }, { -9464, 10, -4 }, { 14197, 10, -4 }, { 14197, 10, -4 }, { 5536, 10, -4 }, { -14464, 10, -4 }, { 536, 10, -4 }, { 5536, 10, -4 }, { 536, 10, -4 }, { 4604, 10, -4 }, { 15536, 10, -4 }, { -9409, 10, -4 }, { -2828, 10, -4 }, { -11488, 10, -4 }, { -1782, 10, -4 }, { -9872, 10, -4 }, { -54, 10, -3 }, { 6363, 10, -4 }, { -1529, 10, -3 }, { -8387, 10, -4 }, { -19213, 10, -4 }, { -19213, 10, -4 }, { 11097, 10, -4 }, { 19566, 10, -4 }, { 17297, 10, -4 }, { 17297, 10, -4 }, { 19566, 10, -4 }, { 11097, 10, -4 }, { 11736, 10, -4 }, { -9094, 10, -4 }, { -17564, 10, -4 }, { -19833, 10, -4 }, { -5664, 10, -4 }, { 9973, 10, -4 }, { 8248, 10, -4 }, { 15536, 10, -4 }, { 21736, 10, -4 }, { 15536, 10, -4 }, { -13557, 10, -4 }, { -17152, 10, -4 }, { 3882, 10, -4 }, { -15536, 10, -4 } }, style { annotation { crossed, crossed, crossed }, aid1 { 10, 13, 18 }, aid2 { 12, 14, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 577, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07820000000000000000000000000000001000000002000 00000000000000000000001A00000000000E00A080020200000000008802285280000000002000 000808000000480800020001000000000080000881030080C00F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en ylidene]cyclopent-2-en-1-ylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ylidene ]-1-cyclopent-2-enylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene ]cyclopent-2-en-1-ylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene ]cyclopent-2-en-1-ylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene ]cyclopent-2-en-1-ylidene]ethanal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en ylidene]cyclopent-2-en-1-ylidene]acetaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16 (2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHPBVFJVLKEZBG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "282.198365449" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=C2CC(=CC=O)C=C2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=C2CC(=CC=O)C=C2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "282.198365449" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }