PC-Compounds ::= { { id { id cid 70257954 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 7, 14, 13, 16, 18, 17, 19, 16, 7, 10, 12, 9, 9, 11, 13, 20, 11, 21, 22, 23, 24, 25, 15, 16, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 16, right 17, rtop 4, rbottom 29, parity same, 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 }, conformers { { x { { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 6001, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 } }, y { { 5, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -69, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 81, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { -15369, 10, -4 }, { -131, 10, -2 }, { -4631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 10 }, aid2 { 7, 10, 9, 9, 11, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 361, 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 5 }, { 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 6 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420 000888014608C80D263284351E823920A4C0110AA9878AC8F08E40000100000800008000020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (Z)-2-(5-acetyl-2-methyl-phenoxy)-3-methoxy-prop-2-enoate" }, { 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 "(Z)-2-(5-acetyl-2-methylphenoxy)-3-methoxy-2-propenoic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-methoxyprop-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-methoxyprop-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (Z)-2-(5-ethanoyl-2-methyl-phenoxy)-3-methoxy-prop-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-(5-acetyl-2-methyl-phenoxy)-3-methoxy-acrylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H16O5/c1-9-5-6-11(10(2)15)7-12(9)19-13(8-17-3) 14(16)18-4/h5-8H,1-4H3/b13-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PZBKADKVHYMEFC-JYRVWZFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "264.09977361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H16O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.27" }, { 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=C(C=C1)C(=O)C)OC(=COC)C(=O)OC" }, { 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=C(C=C1)C(=O)C)O/C(=C\OC)/C(=O)OC" }, { 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 { 618, 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 "264.09977361" } }, count { heavy-atom 19, 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 } } }