PC-Compounds ::= { { id { id cid 69625661 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 20, 17, 46, 18, 47, 24, 48, 20, 7, 8, 25, 26, 9, 27, 28, 10, 11, 12, 29, 13, 30, 31, 32, 33, 14, 15, 34, 35, 36, 37, 38, 39, 40, 41, 17, 18, 19, 21, 22, 23, 42, 23, 24, 43, 24, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 11, right 10, rtop 13, rbottom 30, parity any, type planar }, planar { left 19, ltop 16, lbottom 42, right 23, rtop 20, rbottom 45, 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 }, conformers { { x { { 6001, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 }, { 80431, 10, -4 }, { 71962, 10, -4 }, { 74231, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 } }, y { { 155, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { -5845, 10, -3 }, { 155, 10, -3 }, { 3155, 10, -3 }, { 4155, 10, -3 }, { 2655, 10, -3 }, { 4655, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { 5655, 10, -3 }, { 1155, 10, -3 }, { 6155, 10, -3 }, { 6155, 10, -3 }, { -2845, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { -1845, 10, -3 }, { -345, 10, -3 }, { -4345, 10, -3 }, { -4345, 10, -3 }, { -1345, 10, -3 }, { -4845, 10, -3 }, { 25724, 10, -4 }, { 32627, 10, -4 }, { 47376, 10, -4 }, { 40473, 10, -4 }, { 4345, 10, -3 }, { 1345, 10, -3 }, { 36919, 10, -4 }, { 3465, 10, -3 }, { 26181, 10, -4 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { 56181, 10, -4 }, { 6465, 10, -3 }, { 66919, 10, -4 }, { 66919, 10, -4 }, { 6465, 10, -3 }, { 56181, 10, -4 }, { -1535, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { -6155, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic }, aid1 { 8, 16, 16, 17, 18, 19, 21, 22 }, aid2 { 10, 17, 18, 21, 22, 23, 24, 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 { 476, 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 5 }, { 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 3 }, { 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 8 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802320E80000600880220D208000200002020 000888000608C808272282311282700025C01508B98780E0240E20000008000800004000001000 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 "3,7-dimethylocta-2,6-dienyl 3-(2,4,6-trihydroxyphenyl)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 "3-(2,4,6-trihydroxyphenyl)-2-propenoic acid 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 "3,7-dimethylocta-2,6-dienyl 3-(2,4,6-trihydroxyphenyl)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 "3,7-dimethylocta-2,6-dienyl 3-(2,4,6-trihydroxyphenyl)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 "3,7-dimethylocta-2,6-dienyl 3-[2,4,6-tris(oxidanyl)phenyl]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 "3-(2,4,6-trihydroxyphenyl)acrylic acid 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/C19H24O5/c1-13(2)5-4-6-14(3)9-10-24-19(23)8-7-16- 17(21)11-15(20)12-18(16)22/h5,7-9,11-12,20-22H,4,6,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OOLSNPLLRQUTIX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "332.16237386" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H24O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.4" }, { 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=C1O)O)O)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(=CCCC(=CCOC(=O)C=CC1=C(C=C(C=C1O)O)O)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 { 87, 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 "332.16237386" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }