PC-Compounds ::= { { id { id cid 70424777 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 31, 13, 18, 9, 16, 19, 16, 20, 18, 9, 12, 22, 9, 10, 11, 14, 23, 15, 24, 25, 26, 27, 14, 15, 28, 29, 17, 30, 32, 33, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 12, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25981, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 866, 10, -3 }, { 6538, 10, -3 }, { 100021, 10, -4 }, { 866, 10, -3 }, { 20611, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 31541, 10, -4 }, { 4001, 10, -3 }, { 37741, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 827, 10, -2 }, { 3135, 10, -3 }, { 765, 10, -2 }, { 827, 10, -2 }, { 889, 10, -2 }, { 6228, 10, -3 }, { 6001, 10, -3 }, { 6848, 10, -3 }, { 96921, 10, -4 }, { 10539, 10, -3 }, { 103121, 10, -4 }, { 246, 10, -3 }, { 866, 10, -3 }, { 1486, 10, -3 } }, y { { 762, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 4965, 10, -3 }, { 4965, 10, -3 }, { 212, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 312, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 4465, 10, -3 }, { 3465, 10, -3 }, { 162, 10, -2 }, { 4465, 10, -3 }, { 4465, 10, -3 }, { 62, 10, -2 }, { 693, 10, -2 }, { 493, 10, -2 }, { 493, 10, -2 }, { 55831, 10, -4 }, { 581, 10, -2 }, { 66569, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 5085, 10, -3 }, { 793, 10, -2 }, { 3465, 10, -3 }, { 2845, 10, -3 }, { 3465, 10, -3 }, { 50019, 10, -4 }, { 4155, 10, -3 }, { 39281, 10, -4 }, { 39281, 10, -4 }, { 4155, 10, -3 }, { 50019, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 10, 11, 13, 13 }, aid2 { 1, 10, 11, 14, 15, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 266, 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 6 }, { 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 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 00000000000000010000001A00000800000C14B09803320E800006008802A0D208020208002420 000888014608C81C363284351AA27B20A4C01108A98788CCA0CE20000000000000004000000000 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 "1,1-dimethoxyethane;[4-(2-hydroxypropanoyl)phenyl] acetate" }, { 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 "acetic acid [4-(2-hydroxy-1-oxopropyl)phenyl] ester;1,1-dimethoxyethane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethoxyethane;[4-(2-hydroxypropanoyl)phenyl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethoxyethane;[4-(2-hydroxypropanoyl)phenyl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethoxyethane;[4-(2-oxidanylpropanoyl)phenyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid (4-lactoylphenyl) ester;1,1-dimethoxyethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H12O4.C4H10O2/c1-7(12)11(14)9-3-5-10(6-4-9)15- 8(2)13;1-4(5-2)6-3/h3-7,12H,1-2H3;4H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TUBGHBOKPSEBCX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)C1=CC=C(C=C1)OC(=O)C)O.CC(OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)C1=CC=C(C=C1)OC(=O)C)O.CC(OC)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 { 821, 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 "298.14163842" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }