PC-Compounds ::= { { id { id cid 57042763 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 4, 10, 22, 5, 23, 24, 7, 25, 26, 6, 27, 28, 8, 29, 30, 9, 31, 32, 12, 13, 33, 11, 34, 35, 36, 37, 38, 14, 15, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 17, 51, 18, 52, 19, 20, 53, 54, 55, 21, 56, 57 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 13, below 33, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 51, right 17, rtop 18, rbottom 52, parity any, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 56, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 2, 10, 0 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 120632, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 75252, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 109063, 10, -4 }, { 115263, 10, -4 }, { 121463, 10, -4 }, { 155273, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 161664, 10, -4 }, { 163933, 10, -4 }, { 155464, 10, -4 }, { 143704, 10, -4 }, { 149904, 10, -4 }, { 156104, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 } }, y { { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -6, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -6, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -75, 10, -2 }, { -137, 10, -2 }, { -75, 10, -2 }, { -6, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -75, 10, -2 }, { -137, 10, -2 }, { -75, 10, -2 }, { 2131, 10, -4 }, { 106, 10, -2 }, { 12869, 10, -4 }, { -75, 10, -2 }, { -137, 10, -2 }, { -75, 10, -2 }, { -37, 10, -2 }, { 137, 10, -2 }, { -75, 10, -2 }, { -137, 10, -2 }, { -75, 10, -2 }, { 137, 10, -2 }, { -37, 10, -2 } }, style { annotation { wavy, wavy, crossed, crossed }, aid1 { 2, 8, 16, 18 }, aid2 { 10, 13, 17, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 312, 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 12 }, { 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 '00000371F07820000000000000000000000000000000000000000000 00000000000000000000001A00000000000D00A080020200000000008802285280000000002000 000808000000480800020001000000000080000881030080C00E00000000000000000000000000 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 "3,7,11,15-tetramethylhexadeca-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 "3,7,11,15-tetramethylhexadeca-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 "3,7,11,15-tetramethylhexadeca-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 "3,7,11,15-tetramethylhexadeca-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 "3,7,11,15-tetramethylhexadeca-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 "3,7,11,15-tetramethylhexadeca-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/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14- 20(5)15-16-21/h8,14-19H,6-7,9-13H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VHWZONFHOKKFAZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 79, 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 "292.276615768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H36O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCCC(C)CCCC(C)CC=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 "CC(C)CCCC(C)CCCC(C)CC=CC(=CC=O)C" }, { 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 "292.276615768" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }