PC-Compounds ::= { { id { id cid 54678826 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 12, 35, 11, 16, 7, 9, 11, 16, 19, 34, 19, 24, 8, 13, 12, 14, 15, 25, 26, 11, 12, 16, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33, 20, 21, 22, 23, 36, 37, 38, 39, 24, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 103991, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 } }, y { { 2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -25, 10, -1 }, { 1, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -30369, 10, -4 }, { -281, 10, -2 }, { -19631, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -12, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { -5, 10, -1 }, { -112, 10, -2 }, { -5, 10, -1 }, { 231, 10, -2 }, { 312, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 8, 8, 10, 10, 13, 14, 17, 19, 20, 21, 23 }, aid2 { 7, 11, 19, 24, 8, 13, 12, 14, 11, 12, 17, 18, 18, 20, 21, 23, 24 } } } } } }, 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 { 546, 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 8000000000000081C000001E00100800000C0CC19A043FF093C81200A802377774008280293122 2009D821386CD88826EAC8D9918470086EC703C8D92790C0200E00000000000200000000000000 040000000000000000'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 "1-ethyl-4-hydroxy-N-(3-methyl-2-pyridyl)-2-oxo-quinoline-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 "1-ethyl-4-hydroxy-N-(3-methyl-2-pyridinyl)-2-oxo-3-quinoli necarboxamide" }, { 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 "1-ethyl-4-hydroxy-N-(3-methylpyridin-2-yl)-2-oxoqui noline-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 "1-ethyl-4-hydroxy-N-(3-methylpyridin-2-yl)-2-oxoquinoline- 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 "1-ethyl-N-(3-methylpyridin-2-yl)-4-oxidanyl-2-oxidanyliden e-quinoline-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 "1-ethyl-4-hydroxy-2-keto-N-(3-methyl-2-pyridyl)quinoline-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/C18H17N3O3/c1-3-21-13-9-5-4-8-12(13)15(22)14(18(2 1)24)17(23)20-16-11(2)7-6-10-19-16/h4-10,22H,3H2,1-2H3,(H,19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSUZZOYXSVEOBJ-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 { 25, 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 "323.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)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 { 825, 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 "323.12699141" } }, 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 } } }