PC-Compounds ::= { { id { id cid 5309381 }, 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 }, element { cl, cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 17, 10, 20, 8, 16, 12, 21, 15, 9, 15, 23, 18, 10, 11, 13, 12, 22, 14, 14, 24, 16, 17, 18, 19, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, 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, 30, 31, 32, 33 }, conformers { { x { { 45981, 10, -4 }, { 3704, 10, -3 }, { 2866, 10, -3 }, { 62731, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 49641, 10, -4 }, { 43763, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 48779, 10, -4 }, { 40119, 10, -4 }, { 38747, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { -39239, 10, -4 }, { 18548, 10, -4 }, { -9239, 10, -4 }, { 21639, 10, -4 }, { -29239, 10, -4 }, { 761, 10, -4 }, { 761, 10, -4 }, { 31149, 10, -4 }, { -9239, 10, -4 }, { -14239, 10, -4 }, { -14239, 10, -4 }, { -24239, 10, -4 }, { -24239, 10, -4 }, { -29239, 10, -4 }, { 5761, 10, -4 }, { 15761, 10, -4 }, { 21639, 10, -4 }, { 31149, 10, -4 }, { 39239, 10, -4 }, { -14239, 10, -4 }, { -24239, 10, -4 }, { -11139, 10, -4 }, { 3861, 10, -4 }, { -27339, 10, -4 }, { 42884, 10, -4 }, { 44255, 10, -4 }, { 35595, 10, -4 }, { -887, 10, -3 }, { -17339, 10, -4 }, { -19609, 10, -4 }, { -29609, 10, -4 }, { -21139, 10, -4 }, { -1887, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 9, 9, 10, 11, 12, 13, 16, 17 }, aid2 { 8, 16, 18, 10, 11, 13, 12, 14, 14, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 374, 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371C07338000600000000000000000000000001600000003000 0000000000000001C000001E0214000000080E81962232C692D00400A901A57252028208002527 40209821F76FDA4E263BC5B6BB8531A866D419D8ED47DC50030001004003000018000200800600 003000000000000000'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-(4-chloro-2,5-dimethoxy-phenyl)-3-methyl-isoxaz ole-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-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-5-isoxa zolecarboxamide" }, { 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-(4-chloro-2,5-dimethoxyphenyl)-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-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1,2-oxa zole-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-N-(4-chloranyl-2,5-dimethoxy-phenyl)-3-methyl- 1,2-oxazole-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-(4-chloro-2,5-dimethoxy-phenyl)-3-methyl-isoxaz ole-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/C13H12Cl2N2O4/c1-6-11(15)12(21-17-6)13(18)16-8-5- 9(19-2)7(14)4-10(8)20-3/h4-5H,1-3H3,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JKRWSZILDCLOLF-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 { 31, 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 "330.0174123" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12Cl2N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1Cl)C(=O)NC2=CC(=C(C=C2OC)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1Cl)C(=O)NC2=CC(=C(C=C2OC)Cl)OC" }, { 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 { 736, 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 "330.0174123" } }, count { heavy-atom 21, 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 } } }