PC-Compounds ::= { { id { id cid 70678813 }, 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, 60, 61, 62, 63, 64 }, 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, 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, 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, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 28, 3, 5, 8, 9, 4, 29, 30, 6, 31, 32, 7, 10, 7, 33, 34, 11, 35, 36, 37, 38, 39, 40, 12, 41, 42, 43, 44, 13, 45, 14, 15, 46, 47, 48, 16, 49, 17, 50, 18, 51, 19, 20, 52, 53, 54, 21, 55, 22, 56, 23, 57, 24, 58, 25, 26, 59, 60, 61, 27, 62, 28, 63, 64 }, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 41, right 12, rtop 45, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 49, parity same, type planar }, planar { left 16, ltop 15, lbottom 50, right 17, rtop 51, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 55, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 56, right 22, rtop 57, rbottom 23, parity opposite, type planar }, planar { left 23, ltop 22, lbottom 58, right 24, rtop 25, rbottom 26, parity same, type planar }, planar { left 26, ltop 24, lbottom 62, right 27, rtop 63, rbottom 28, parity opposite, 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, 60, 61, 62, 63, 64 }, conformers { { x { { 159904, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 125263, 10, -4 }, { 125263, 10, -4 }, { 133923, 10, -4 }, { 142583, 10, -4 }, { 151244, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 33291, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 5269, 10, -3 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 75762, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 131463, 10, -4 }, { 125263, 10, -4 }, { 119063, 10, -4 }, { 133923, 10, -4 }, { 142583, 10, -4 }, { 151244, 10, -4 } }, y { { 2, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -634, 10, -3 }, { -0, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -3475, 10, -3 }, { -3475, 10, -3 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -88, 10, -2 }, { -15, 10, -1 }, { -212, 10, -2 }, { -324, 10, -3 }, { -97, 10, -3 }, { -944, 10, -3 }, { 31, 10, -2 }, { -15369, 10, -4 }, { -69, 10, -2 }, { -4631, 10, -4 }, { 19, 10, -2 }, { 25369, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 262, 10, -2 }, { 88, 10, -2 }, { 262, 10, -2 }, { 5, 10, -1 }, { -12, 10, -2 }, { 5, 10, -1 }, { 262, 10, -2 }, { 88, 10, -2 }, { 262, 10, -2 }, { 88, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { 88, 10, -2 }, { 262, 10, -2 }, { 88, 10, -2 } } } } } }, 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 { 771, 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 8 }, { 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 00000000000000000000001A00000000000E00A080020200000000008802285280000000002000 000808000000480800020001000000000080000881830080C00F00000000000000000000000000 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 "(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal" }, { 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 "(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime thyl-1-cyclohexenyl)pentadeca-2,4,6,8,10,12,14-heptaenal" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E,4E,6E,8E,10E,12Z ,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca -2,4,6,8,10,12,14-heptaenal" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trime thylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15- 24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8 -7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PJEHRCCPERVGEC-OLTPUEGQSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 84, 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 "376.276615768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H36O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.6" }, { 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=CC(=CC=CC=C(C)C=CC=O)C)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=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=O)\ C)/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 "376.276615768" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }