PC-Compounds ::= { { id { id cid 70556662 }, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24 }, aid2 { 10, 21, 11, 33, 14, 35, 13, 23, 42, 23, 9, 11, 13, 9, 10, 14, 25, 12, 12, 26, 15, 27, 28, 16, 17, 18, 29, 19, 30, 20, 31, 20, 32, 34, 36, 37, 38, 23, 24, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 79409, 10, -4 }, { 62089, 10, -4 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 70749, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 93439, 10, -4 }, { 6538, 10, -3 }, { 102836, 10, -4 }, { 9885, 10, -3 }, { 9673, 10, -3 }, { 827, 10, -2 }, { 110759, 10, -4 }, { 9673, 10, -3 }, { 5672, 10, -3 }, { 110759, 10, -4 }, { 102099, 10, -4 }, { 67649, 10, -4 }, { 6538, 10, -3 }, { 73849, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 } }, y { { 10369, 10, -4 }, { 40369, 10, -4 }, { 10369, 10, -4 }, { 55369, 10, -4 }, { 42685, 10, -4 }, { 27685, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 50369, 10, -4 }, { 20369, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 70369, 10, -4 }, { 65369, 10, -4 }, { 5369, 10, -4 }, { 42685, 10, -4 }, { 37685, 10, -4 }, { 37685, 10, -4 }, { 38469, 10, -4 }, { 22269, 10, -4 }, { 19293, 10, -4 }, { 26196, 10, -4 }, { 44169, 10, -4 }, { 68469, 10, -4 }, { 52269, 10, -4 }, { 76569, 10, -4 }, { 37269, 10, -4 }, { 68469, 10, -4 }, { 7269, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 48885, 10, -4 }, { 31485, 10, -4 }, { 40785, 10, -4 }, { 39585, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 15, 15, 16, 17, 18, 19 }, aid2 { 9, 11, 9, 10, 12, 12, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 354, 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 3 }, { 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 5 }, { 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 00000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420 000888010608C80C373686351A80716025E01508B98788ECECCE20000208000800004000041000 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 "acrylic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxy-phenyl]-phenyl-methanone" }, { 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 "[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethan one;2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethan one;prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethan one;prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(hydroxymethyl)-4-methoxy-2-oxidanyl-phenyl]-phenyl-met hanone;prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acrylic acid;(2-hydroxy-4-methoxy-5-methylol-phenyl)-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H14O4.C3H4O2/c1-19-14-8-13(17)12(7-11(14)9-16) 15(18)10-5-3-2-4-6-10;1-2-3(4)5/h2-8,16-17H,9H2,1H3;2H,1H2,(H,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XLPITIKTEGBIHE-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 "330.11033829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H18O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C=CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C=CC(=O)O" }, { 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 { 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 "330.11033829" } }, count { heavy-atom 24, 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 } } }