PC-Compounds ::= { { id { id cid 69652733 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, 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, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 6, 9, 13, 20, 34, 20, 35, 7, 8, 13, 8, 11, 12, 20, 21, 10, 22, 23, 14, 15, 12, 24, 25, 18, 16, 26, 17, 27, 19, 28, 19, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 } }, y { { -81, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { 169, 10, -2 }, { -431, 10, -2 }, { 319, 10, -2 }, { 38, 10, -2 }, { -14177, 10, -4 }, { -7274, 10, -4 }, { 38, 10, -2 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -412, 10, -2 }, { -412, 10, -2 }, { 22269, 10, -4 }, { 138, 10, -2 }, { 11531, 10, -4 }, { -493, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 10, 10, 11, 14, 15, 16, 17 }, aid2 { 7, 8, 8, 11, 12, 14, 15, 12, 16, 17, 19, 19 } } } } } }, 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 { 315, 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 4 }, { 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 2 }, { 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 '00000371C27038000000000000000000000000000000000000003060 00000000000000014000281A00000800000C04A098023206800004008802A05200000208002420 000888010608C80C263284351A823920A4C01108A9878AC8B08E00000100000000000000020000 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 "(2-acetyl-4-benzyloxy-phenyl)boronic acid" }, { 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-acetyl-4-phenylmethoxyphenyl)boronic 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-acetyl-4-phenylmethoxyphenyl)boronic 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-acetyl-4-phenylmethoxyphenyl)boronic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-ethanoyl-4-phenylmethoxy-phenyl)boronic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-acetyl-4-benzoxy-phenyl)boronic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H15BO4/c1-11(17)14-9-13(7-8-15(14)16(18)19)20- 10-12-5-3-2-4-6-12/h2-9,18-19H,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XITXXPLJKHLVFQ-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 "270.1063391" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H15BO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.09" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(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 { 668, 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 "270.1063391" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }