PC-Compounds ::= { { id { id cid 69228480 }, 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 }, element { o, o, o, o, o, o, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 7, 28, 14, 17, 8, 18, 35, 19, 37, 19, 8, 10, 11, 9, 12, 13, 20, 21, 22, 23, 24, 25, 15, 26, 16, 27, 15, 16, 29, 30, 18, 31, 32, 33, 34, 36 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 63671, 10, -4 }, { 73671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 866, 10, -3 }, { 6904, 10, -3 }, { 60571, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 76771, 10, -4 }, { 7904, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 4269, 10, -3 }, { 866, 10, -3 }, { 2269, 10, -3 } }, y { { 762, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 62, 10, -2 }, { 48215, 10, -4 }, { 48215, 10, -4 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 7986, 10, -3 }, { 6254, 10, -3 }, { 512, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 43215, 10, -4 }, { 8296, 10, -3 }, { 8523, 10, -3 }, { 7676, 10, -3 }, { 5944, 10, -3 }, { 5717, 10, -3 }, { 6564, 10, -3 }, { 543, 10, -2 }, { 543, 10, -2 }, { 824, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 5374, 10, -4 }, { 12277, 10, -4 }, { 0, 10, 0 }, { 37015, 10, -4 }, { 45115, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 13, 14, 14 }, aid2 { 12, 13, 15, 16, 15, 16 } } } } } }, 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 { 239, 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 6 }, { 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 3 }, { 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 5 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C44A09803320E800006008802A05288020208002420 000888014608C80D363284351A827920A4C0110BA98788CCE0CE20000000000000004000000000 000000000000000000'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 "formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one" }, { 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 "formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-propanone" }, { 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 "formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one" }, { 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 "formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one" }, { 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 "1-[4-(2-hydroxyethyloxy)phenyl]-2-methyl-2-oxidanyl-propan -1-one;methanoic 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 "formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H16O4.CH2O2/c1-12(2,15)11(14)9-3-5-10(6-4-9)16 -8-7-13;2-1-3/h3-6,13,15H,7-8H2,1-2H3;1H,(H,2,3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HMMCZRYVNLBAKP-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 "270.11033829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H18O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O" }, { 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 { 104, 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 "270.11033829" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }