PC-Compounds ::= { { id { id cid 70556121 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 6, 34, 18, 19, 10, 18, 7, 10, 25, 8, 9, 12, 26, 13, 27, 14, 28, 29, 16, 30, 16, 31, 15, 32, 17, 18, 33, 35, 36, 37, 20, 21, 22, 38, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 10, bottom 7, below 25, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 11, lbottom 32, right 15, rtop 17, rbottom 18, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 } }, y { { -1, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -188, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -531, 10, -2 }, { -531, 10, -2 }, { 81, 10, -2 }, { -612, 10, -2 }, { -138, 10, -2 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { 369, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 8, 9, 12, 13, 14, 19, 19, 20, 21, 22, 23 }, aid2 { 2, 8, 9, 12, 13, 16, 16, 15, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 445, 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 1 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A09802320E80000600880220D208020208002020 000888014608C80D363284351A827A20A4C0110BB98788C8A08E00000000000000000000000000 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 "phenyl 4-[(2R)-2-hydroxy-2-phenyl-acetyl]oxy-2-methyl-but-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 "4-[(2R)-2-hydroxy-1-oxo-2-phenylethoxy]-2-methyl-2-butenoi c acid phenyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "phenyl 4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-2-methylbut-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 "phenyl 4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-2-methylbut-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 "phenyl 2-methyl-4-[(2R)-2-oxidanyl-2-phenyl-ethanoyl]oxy-but-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 "4-[(2R)-2-hydroxy-2-phenyl-acetyl]oxy-2-methyl-but-2-enoic acid phenyl 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/C19H18O5/c1-14(18(21)24-16-10-6-3-7-11-16)12-13-2 3-19(22)17(20)15-8-4-2-5-9-15/h2-12,17,20H,13H2,1H3/t17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WYXVVTYMISSYEA-QGZVFWFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "326.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC(=O)C(C1=CC=CC=C1)O)C(=O)OC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC(=O)[C@@H](C1=CC=CC=C1)O)C(=O)OC2=CC=CC=C2" }, { 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 { 728, 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 "326.11542367" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }