PC-Compounds ::= { { id { id cid 57288023 }, 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, 58, 59 }, element { o, c, c, c, c, 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 } }, 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, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 25, 3, 5, 8, 9, 4, 26, 27, 6, 28, 29, 7, 10, 7, 30, 31, 11, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 13, 14, 42, 43, 15, 44, 45, 17, 46, 47, 18, 48, 49, 20, 52, 19, 50, 51, 19, 21, 23, 22, 24, 22, 53, 54, 25, 55, 56, 57, 58, 59 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 38, right 16, rtop 20, rbottom 52, parity any, type planar }, planar { left 18, ltop 15, lbottom 19, right 21, rtop 22, rbottom 53, parity any, type planar }, planar { left 19, ltop 17, lbottom 18, right 23, rtop 25, rbottom 55, parity any, type planar }, planar { left 20, ltop 16, lbottom 24, right 22, rtop 21, rbottom 54, 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, 58, 59 }, conformers { { x { { 66906, 10, -4 }, { 51547, 10, -4 }, { 47894, 10, -4 }, { 38005, 10, -4 }, { 45312, 10, -4 }, { 3177, 10, -3 }, { 35424, 10, -4 }, { 60856, 10, -4 }, { 59365, 10, -4 }, { 48966, 10, -4 }, { 29189, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 42731, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 41906, 10, -4 }, { 46384, 10, -4 }, { 43802, 10, -4 }, { 40149, 10, -4 }, { 51906, 10, -4 }, { 56272, 10, -4 }, { 56906, 10, -4 }, { 47739, 10, -4 }, { 53971, 10, -4 }, { 3256, 10, -3 }, { 3998, 10, -3 }, { 2648, 10, -3 }, { 27668, 10, -4 }, { 58591, 10, -4 }, { 66627, 10, -4 }, { 63121, 10, -4 }, { 63231, 10, -4 }, { 64213, 10, -4 }, { 555, 10, -2 }, { 55096, 10, -4 }, { 34036, 10, -4 }, { 25323, 10, -4 }, { 24341, 10, -4 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 366, 10, -2 }, { 49933, 10, -4 }, { 34018, 10, -4 }, { 55006, 10, -4 }, { 57196, 10, -4 }, { 62403, 10, -4 }, { 55348, 10, -4 }, { 53806, 10, -4 } }, y { { 4115, 10, -3 }, { -3572, 10, -3 }, { -45028, 10, -4 }, { -46519, 10, -4 }, { -27902, 10, -4 }, { -38701, 10, -4 }, { -29392, 10, -4 }, { -39373, 10, -4 }, { -29485, 10, -4 }, { -18593, 10, -4 }, { -21574, 10, -4 }, { 37489, 10, -4 }, { 27489, 10, -4 }, { 43724, 10, -4 }, { 21254, 10, -4 }, { -10774, 10, -4 }, { 41499, 10, -4 }, { 2348, 10, -3 }, { 32489, 10, -4 }, { -1466, 10, -4 }, { 15661, 10, -4 }, { 6353, 10, -4 }, { 32489, 10, -4 }, { 25, 10, -4 }, { 4115, 10, -3 }, { -51227, 10, -4 }, { -46257, 10, -4 }, { -49484, 10, -4 }, { -52396, 10, -4 }, { -35468, 10, -4 }, { -43349, 10, -4 }, { -45145, 10, -4 }, { -41638, 10, -4 }, { -33602, 10, -4 }, { -34332, 10, -4 }, { -25619, 10, -4 }, { -24638, 10, -4 }, { -17669, 10, -4 }, { -17708, 10, -4 }, { -16726, 10, -4 }, { -25439, 10, -4 }, { 43075, 10, -4 }, { 3611, 10, -3 }, { 28869, 10, -4 }, { 21903, 10, -4 }, { 4931, 10, -3 }, { 4759, 10, -3 }, { 17389, 10, -4 }, { 15668, 10, -4 }, { 42879, 10, -4 }, { 47699, 10, -4 }, { -11698, 10, -4 }, { 16585, 10, -4 }, { 5429, 10, -4 }, { 2712, 10, -3 }, { -6106, 10, -4 }, { 949, 10, -4 }, { 6155, 10, -4 }, { 46519, 10, -4 } }, style { annotation { crossed, crossed, crossed, crossed }, aid1 { 10, 18, 19, 20 }, aid2 { 16, 21, 23, 22 } } } } } }, 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 { 635, 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 4 }, { 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 '00000371F07820000000000000000000000000000000000000002000 00000600000000000000001A00000000000E00A080020200000000008802285280000000002000 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 "2-[2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4 -dienylidene]cycloheptylidene]acetaldehyde" }, { 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 "2-[2-[3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)penta-2,4 -dienylidene]cycloheptylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4 -dienylidene]cycloheptylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4 -dienylidene]cycloheptylidene]acetaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4 -dienylidene]cycloheptylidene]ethanal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4 -dienylidene]cycloheptylidene]acetaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H34O/c1-19(13-15-23-20(2)9-8-17-24(23,3)4)12-1 4-21-10-6-5-7-11-22(21)16-18-25/h12-16,18H,5-11,17H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OHONKPDMZGWSAW-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 { 64, 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 "338.260965704" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H34O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.5" }, { 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=C2CCCCCC2=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 "CC1=C(C(CCC1)(C)C)C=CC(=CC=C2CCCCCC2=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 "338.260965704" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }