PC-Compounds ::= { { id { id cid 68978977 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 12, 8, 21, 9, 22, 23, 41, 23, 8, 9, 14, 10, 11, 10, 11, 24, 25, 13, 26, 27, 15, 16, 20, 28, 17, 29, 18, 30, 19, 31, 19, 32, 33, 23, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 28, right 20, rtop 34, rbottom 23, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 63301, 10, -4 } }, y { { -156, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { 144, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { 294, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { 394, 10, -2 }, { -37, 10, -2 }, { -37, 10, -2 }, { -14774, 10, -4 }, { -21677, 10, -4 }, { 275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -487, 10, -2 }, { -487, 10, -2 }, { -568, 10, -2 }, { 263, 10, -2 }, { 14769, 10, -4 }, { 63, 10, -2 }, { 4031, 10, -4 }, { 4031, 10, -4 }, { 63, 10, -2 }, { 14769, 10, -4 }, { 506, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 13, 13, 15, 16, 17, 18 }, aid2 { 8, 9, 10, 11, 10, 11, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 375, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020 000888000608C80C272284311A823820A5C01508B98780E02C0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(4-benzyloxy-2,6-dimethoxy-phenyl)prop-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(2,6-dimethoxy-4-phenylmethoxyphenyl)-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(2,6-dimethoxy-4-phenylmethoxyphenyl)prop-2-e noic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(2,6-dimethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(2,6-dimethoxy-4-phenylmethoxy-phenyl)prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-(4-benzoxy-2,6-dimethoxy-phenyl)acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18O5/c1-21-16-10-14(23-12-13-6-4-3-5-7-13)11- 17(22-2)15(16)8-9-18(19)20/h3-11H,12H2,1-2H3,(H,19,20)/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OBLOKHWWYCFPAL-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "314.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1C=CC(=O)O)OC)OCC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1/C=C/C(=O)O)OC)OCC2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 65, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.11542367" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }