PC-Compounds ::= { { id { id cid 20868353 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 15, 6, 11, 10, 29, 13, 7, 13, 20, 16, 9, 10, 9, 12, 17, 19, 14, 13, 15, 14, 21, 22, 16, 18, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { 33749, 10, -4 }, { 5944, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5635, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4326, 10, -3 }, { 4635, 10, -3 }, { 6001, 10, -3 }, { 40472, 10, -4 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 45488, 10, -4 }, { 36828, 10, -4 }, { 35456, 10, -4 }, { 2, 10, 0 } }, y { { 13548, 10, -4 }, { 16639, 10, -4 }, { -14239, 10, -4 }, { -4239, 10, -4 }, { -4239, 10, -4 }, { 26149, 10, -4 }, { -14239, 10, -4 }, { -29239, 10, -4 }, { -19239, 10, -4 }, { -19239, 10, -4 }, { 10761, 10, -4 }, { -34239, 10, -4 }, { 761, 10, -4 }, { -29239, 10, -4 }, { 16639, 10, -4 }, { 26149, 10, -4 }, { -34239, 10, -4 }, { 34239, 10, -4 }, { -16139, 10, -4 }, { -1139, 10, -4 }, { -40439, 10, -4 }, { -32339, 10, -4 }, { -39609, 10, -4 }, { -37339, 10, -4 }, { -2887, 10, -3 }, { 37884, 10, -4 }, { 39255, 10, -4 }, { 30595, 10, -4 }, { -17339, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 7, 7, 8, 8, 10, 11, 12, 15 }, aid2 { 6, 11, 16, 9, 10, 9, 12, 14, 15, 14, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 316, 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 2 }, { 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 '00000371C07330000400000000000000000000000001600000003000 0000000000000001C000001E02140800000C0E819E2032C692D00200A903A57252028200002526 40289821F76FDA4A263AD295B384718866D419D8DD479CC0000E20000040000010004000008000 002000000000000000'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 "4-chloro-N-(2-hydroxy-5-methyl-phenyl)-3-methyl-isoxazole- 5-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 "4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-5-isoxazole 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 "4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2- oxazole-5-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 "4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole -5-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 "4-chloranyl-3-methyl-N-(5-methyl-2-oxidanyl-phenyl)-1,2-ox azole-5-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 "4-chloro-N-(2-hydroxy-5-methyl-phenyl)-3-methyl-isoxazole- 5-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/C12H11ClN2O3/c1-6-3-4-9(16)8(5-6)14-12(17)11-10(1 3)7(2)15-18-11/h3-5,16H,1-2H3,(H,14,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NCFBEWUPTSGHKG-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 { 26, 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 "266.0458199" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H11ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)O)NC(=O)C2=C(C(=NO2)C)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)O)NC(=O)C2=C(C(=NO2)C)Cl" }, { 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 { 754, 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 "266.0458199" } }, count { heavy-atom 18, 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 } } }