PC-Compounds ::= { { id { id cid 69625719 }, 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 }, element { o, o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 27, 20, 28, 21, 29, 22, 30, 27, 28, 29, 30, 10, 11, 34, 35, 12, 36, 37, 13, 14, 15, 38, 16, 39, 40, 41, 42, 18, 19, 43, 44, 20, 21, 25, 45, 46, 47, 48, 49, 50, 23, 24, 23, 24, 51, 52, 26, 53, 27, 54, 31, 32, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 14, right 13, rtop 39, rbottom 16, parity opposite, type planar }, planar { left 25, ltop 17, lbottom 53, right 26, rtop 54, rbottom 27, 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 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 92382, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { 75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -525, 10, -2 }, { 75, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 525, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 625, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -575, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -675, 10, -2 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { 53326, 10, -4 }, { 46423, 10, -4 }, { 494, 10, -2 }, { 194, 10, -2 }, { 42869, 10, -4 }, { 406, 10, -2 }, { 32131, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 62131, 10, -4 }, { 706, 10, -2 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 706, 10, -2 }, { 62131, 10, -4 }, { -406, 10, -2 }, { -406, 10, -2 }, { -94, 10, -2 }, { -106, 10, -2 }, { -27869, 10, -4 }, { -194, 10, -2 }, { -17131, 10, -4 }, { -17131, 10, -4 }, { -194, 10, -2 }, { -27869, 10, -4 }, { -675, 10, -2 }, { -737, 10, -2 }, { -675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 20, 21, 22, 22 }, aid2 { 20, 21, 23, 24, 23, 24 } } } } } }, 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 { 762, 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 8 }, { 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 14 }, { 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 '00000371E0783C000000000000000000000000000000000000003000 00000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020 000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000 100000000000000000'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 "[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetoxyphenyl)prop-2-enoate" }, { 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 "(E)-3-(2,4,6-triacetyloxyphenyl)-2-propenoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester" }, { 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 "[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate" }, { 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 "[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate" }, { 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 "[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate" }, { 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 "(E)-3-(2,4,6-triacetoxyphenyl)acrylic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H30O8/c1-16(2)8-7-9-17(3)12-13-30-25(29)11-10- 22-23(32-19(5)27)14-21(31-18(4)26)15-24(22)33-20(6)28/h8,10-12,14-15H,7,9,13H2 ,1-6H3/b11-10+,17-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZAWQMIPTJUKMBR-SXSSDGSKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 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 "458.19406791" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H30O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCCC(=CCOC(=O)C=CC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)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(=CCC/C(=C/COC(=O)/C=C/C1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(= O)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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.19406791" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }