PC-Compounds ::= { { id { id cid 67279121 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13 }, aid2 { 9, 21, 14, 15, 22, 15, 23, 7, 14, 18, 7, 8, 9, 11, 10, 16, 13, 12, 15, 12, 17, 19, 14, 20 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 69338, 10, -4 }, { 86659, 10, -4 }, { 25357, 10, -4 }, { 34075, 10, -4 }, { 69338, 10, -4 }, { 60678, 10, -4 }, { 60678, 10, -4 }, { 51738, 10, -4 }, { 69338, 10, -4 }, { 42678, 10, -4 }, { 51738, 10, -4 }, { 42678, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 34037, 10, -4 }, { 5181, 10, -3 }, { 5181, 10, -3 }, { 69338, 10, -4 }, { 3732, 10, -3 }, { 83368, 10, -4 }, { 74707, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 } }, y { { 16419, 10, -4 }, { -13581, 10, -4 }, { 1694, 10, -4 }, { 1666, 10, -3 }, { -13581, 10, -4 }, { 1419, 10, -4 }, { -8581, 10, -4 }, { 6766, 10, -4 }, { 6419, 10, -4 }, { 1627, 10, -4 }, { -13928, 10, -4 }, { -8789, 10, -4 }, { 1419, 10, -4 }, { -8581, 10, -4 }, { 666, 10, -3 }, { 12965, 10, -4 }, { -20127, 10, -4 }, { -19781, 10, -4 }, { -1191, 10, -3 }, { 4519, 10, -4 }, { 19519, 10, -4 }, { 4815, 10, -4 }, { 19781, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 6, 7, 8, 9, 10, 11, 13 }, aid2 { 7, 14, 7, 8, 9, 11, 10, 13, 12, 12, 14 } } } } } }, 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 { 305, 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 4 }, { 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 1 }, { 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 '00000371C27238000000000000000000000000000000000000003040 00000000000000810000281E00100800000C0C81980030C082C002008802255250008200002122 00088800006CC8082622C0919184700866D401C8D90790C0200E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-hydroxy-2-oxo-1H-quinolin-6-yl)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 "(4-hydroxy-2-oxo-1H-quinolin-6-yl)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 "(4-hydroxy-2-oxo-1H-quinolin-6-yl)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 "(4-hydroxy-2-oxo-1H-quinolin-6-yl)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 "(4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)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 "(4-hydroxy-2-keto-1H-quinolin-6-yl)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/C9H8BNO4/c12-8-4-9(13)11-7-2-1-5(10(14)15)3-6(7)8 /h1-4,14-15H,(H2,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BNVSKCVUTKDNGJ-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 "205.0546379" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H8BNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.98" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "B(C1=CC2=C(C=C1)NC(=O)C=C2O)(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=CC2=C(C=C1)NC(=O)C=C2O)(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 { 898, 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 "205.0546379" } }, count { heavy-atom 15, 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 } } }