PC-Compounds ::= { { id { id cid 56821011 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 17, 23, 12, 24, 11, 13, 7, 11, 27, 10, 13, 29, 8, 25, 26, 12, 16, 11, 13, 14, 15, 17, 18, 15, 28, 30, 19, 31, 21, 20, 32, 20, 33, 34, 22, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 38, 39, 40 }, conformers { { x { { 34782, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 105109, 10, -4 }, { 81249, 10, -4 }, { 85234, 10, -4 }, { 65098, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 65098, 10, -4 }, { 93158, 10, -4 }, { 65098, 10, -4 }, { 79128, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 108209, 10, -4 }, { 110478, 10, -4 }, { 102009, 10, -4 } }, y { { -36433, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { 3512, 10, -4 }, { -26488, 10, -4 }, { 8512, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { 23512, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 38512, 10, -4 }, { -2242, 10, -3 }, { -29852, 10, -4 }, { -38512, 10, -4 }, { 23512, 10, -4 }, { 2686, 10, -4 }, { 9589, 10, -4 }, { 6612, 10, -4 }, { -288, 10, -4 }, { -32688, 10, -4 }, { -8388, 10, -4 }, { 20412, 10, -4 }, { 36612, 10, -4 }, { 36612, 10, -4 }, { 44712, 10, -4 }, { -16356, 10, -4 }, { -29204, 10, -4 }, { -44176, 10, -4 }, { 18143, 10, -4 }, { 26612, 10, -4 }, { 28882, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 10, 12, 14, 16, 17, 18, 19, 21, 22 }, aid2 { 17, 23, 10, 13, 12, 16, 13, 14, 15, 18, 15, 19, 21, 20, 20, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 555, 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 4 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000000000001200000003040 0000000000000001C000001E00100000000C0CE19806320682C004408802AD52D0008208002422 000888818E0CC80E263A8CF53B873928E6C61198A98798D1220E00000000000800000000000000 100000000000000000'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 "6-(2-furyl)-N-[(2-methoxyphenyl)methyl]-2-oxo-1H-pyridine- 3-carboxamide" }, { 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 "6-(2-furanyl)-N-[(2-methoxyphenyl)methyl]-2-oxo-1H-pyridin e-3-carboxamide" }, { 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 "6-(furan-2-yl)-N-[(2-methoxyphenyl)methyl]-2-oxo-1< I>H-pyridine-3-carboxamide" }, { 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 "6-(furan-2-yl)-N-[(2-methoxyphenyl)methyl]-2-oxo-1H-pyridi ne-3-carboxamide" }, { 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 "6-(furan-2-yl)-N-[(2-methoxyphenyl)methyl]-2-oxidanylidene -1H-pyridine-3-carboxamide" }, { 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 "6-(2-furyl)-2-keto-N-o-anisyl-1H-pyridine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N2O4/c1-23-15-6-3-2-5-12(15)11-19-17(21)13- 8-9-14(20-18(13)22)16-7-4-10-24-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWEOPNMOOLNTAC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CNC(=O)C2=CC=C(NC2=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CNC(=O)C2=CC=C(NC2=O)C3=CC=CO3" }, { 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 { 806, 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 "324.11100700" } }, 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 1, tautomers -1 } } }