PC-Compounds ::= { { id { id cid 1793927 }, 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, 42, 43 }, element { cl, f, f, f, o, o, o, o, n, n, c, c, c, c, 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 }, charge { { aid 7, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 32 }, aid2 { 26, 18, 18, 18, 16, 17, 13, 31, 31, 10, 13, 14, 12, 12, 13, 15, 18, 19, 20, 16, 33, 21, 22, 23, 24, 34, 25, 35, 22, 36, 37, 27, 28, 26, 31, 26, 38, 29, 39, 30, 40, 32, 41, 32, 42, 43 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 33, rbottom 16, parity opposite, type planar } }, 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, 42, 43 }, conformers { { x { { 45981, 10, -4 }, { 29225, 10, -4 }, { 27013, 10, -4 }, { 43193, 10, -4 }, { 73495, 10, -4 }, { 63582, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 56859, 10, -4 }, { 66804, 10, -4 }, { 82631, 10, -4 }, { 35103, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71804, 10, -4 }, { 81585, 10, -4 }, { 91291, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 99951, 10, -4 }, { 91291, 10, -4 }, { 108611, 10, -4 }, { 99951, 10, -4 }, { 2866, 10, -3 }, { 108611, 10, -4 }, { 54337, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 69282, 10, -4 }, { 86193, 10, -4 }, { 6001, 10, -3 }, { 99951, 10, -4 }, { 85922, 10, -4 }, { 113981, 10, -4 }, { 99951, 10, -4 }, { 113981, 10, -4 } }, y { { -42899, 10, -4 }, { 2867, 10, -3 }, { 14702, 10, -4 }, { 26458, 10, -4 }, { 26966, 10, -4 }, { -111, 10, -4 }, { -27899, 10, -4 }, { -42899, 10, -4 }, { -2899, 10, -4 }, { 2979, 10, -4 }, { 1249, 10, -3 }, { 1249, 10, -3 }, { 2979, 10, -4 }, { -12899, 10, -4 }, { 2058, 10, -3 }, { 19535, 10, -4 }, { 22899, 10, -4 }, { 2058, 10, -3 }, { -17899, 10, -4 }, { -17899, 10, -4 }, { 10874, 10, -4 }, { 12954, 10, -4 }, { 27899, 10, -4 }, { -27899, 10, -4 }, { -27899, 10, -4 }, { -32899, 10, -4 }, { 22899, 10, -4 }, { 37899, 10, -4 }, { 27899, 10, -4 }, { 42899, 10, -4 }, { -32899, 10, -4 }, { 37899, 10, -4 }, { 26244, 10, -4 }, { -14799, 10, -4 }, { -14799, 10, -4 }, { 521, 10, -3 }, { 8805, 10, -4 }, { -30999, 10, -4 }, { 16699, 10, -4 }, { 40999, 10, -4 }, { 24799, 10, -4 }, { 49099, 10, -4 }, { 40999, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 14, 14, 16, 17, 19, 20, 21, 23, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 16, 17, 19, 20, 21, 22, 24, 25, 22, 27, 28, 26, 26, 29, 30, 32, 32 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 804, 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 8 }, { 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 0 }, { 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 '00000371C07B39800400000000000000000000000001220000003060 0000000000000001D000001F02080000000C0E81983030CC82000440A803A5F25800920C002527 001A8801266ED80C2632C5B79B863928E4CC11C8ED87BCC8F08E00004040000100000000808000 020000000000000000'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 "2-chloro-5-[(4Z)-5-oxo-4-[(5-phenyl-2-furyl)methylene]-3-( trifluoromethyl)pyrazol-1-yl]benzoate" }, { 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 "2-chloro-5-[(4Z)-5-oxo-4-[(5-phenyl-2-furanyl)methylidene] -3-(trifluoromethyl)-1-pyrazolyl]benzoate" }, { 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 "2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methy lidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoate" }, { 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 "2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene] -3-(trifluoromethyl)pyrazol-1-yl]benzoate" }, { 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 "2-chloranyl-5-[(4Z)-5-oxidanylidene-4-[(5-phenylfuran-2-yl )methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoate" }, { 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 "2-chloro-5-[(4Z)-5-keto-4-[(5-phenyl-2-furyl)methylene]-3- (trifluoromethyl)-2-pyrazolin-1-yl]benzoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28 -20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30 ,31)/p-1/b16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSLFQCNAOMQAIH-WJDWOHSUSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "459.0359440" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H11ClF3N2O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C( =O)[O-])C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC(=C(C=C4)Cl )C(=O)[O-])C(F)(F)F" }, { 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 { 859, 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 "459.0359440" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }