PC-Compounds ::= { { id { id cid 5290327 }, 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, 44, 45, 46, 47 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31 }, aid2 { 30, 32, 32, 32, 16, 17, 13, 33, 47, 33, 10, 13, 14, 12, 12, 13, 15, 22, 21, 24, 16, 34, 19, 18, 20, 23, 26, 20, 35, 36, 27, 37, 38, 39, 40, 25, 41, 28, 42, 29, 32, 31, 43, 30, 33, 30, 44, 31, 45, 46 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 16, rbottom 34, parity same, 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, 44, 45, 46, 47 }, conformers { { x { { 5135, 10, -3 }, { 30013, 10, -4 }, { 20013, 10, -4 }, { 40013, 10, -4 }, { 48379, 10, -4 }, { 68951, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4326, 10, -3 }, { 5635, 10, -3 }, { 4635, 10, -3 }, { 5944, 10, -3 }, { 5135, 10, -3 }, { 62228, 10, -4 }, { 58161, 10, -4 }, { 47334, 10, -4 }, { 38674, 10, -4 }, { 63161, 10, -4 }, { 56469, 10, -4 }, { 4269, 10, -3 }, { 40472, 10, -4 }, { 38674, 10, -4 }, { 6001, 10, -3 }, { 30013, 10, -4 }, { 30013, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 21353, 10, -4 }, { 5135, 10, -3 }, { 21353, 10, -4 }, { 30013, 10, -4 }, { 3403, 10, -3 }, { 68394, 10, -4 }, { 69327, 10, -4 }, { 57758, 10, -4 }, { 3732, 10, -3 }, { 45488, 10, -4 }, { 36828, 10, -4 }, { 35456, 10, -4 }, { 44043, 10, -4 }, { 6538, 10, -3 }, { 30013, 10, -4 }, { 6538, 10, -3 }, { 15984, 10, -4 }, { 15984, 10, -4 }, { 2, 10, 0 } }, y { { -62319, 10, -4 }, { 62319, 10, -4 }, { 52319, 10, -4 }, { 52319, 10, -4 }, { 12374, 10, -4 }, { -19532, 10, -4 }, { -47319, 10, -4 }, { -62319, 10, -4 }, { -22319, 10, -4 }, { -16441, 10, -4 }, { -6931, 10, -4 }, { -6931, 10, -4 }, { -16441, 10, -4 }, { -32319, 10, -4 }, { 1159, 10, -4 }, { 10295, 10, -4 }, { 22319, 10, -4 }, { 27319, 10, -4 }, { 18955, 10, -4 }, { 26387, 10, -4 }, { -37319, 10, -4 }, { 1159, 10, -4 }, { 37319, 10, -4 }, { -37319, 10, -4 }, { 42319, 10, -4 }, { 22319, 10, -4 }, { -47319, 10, -4 }, { -47319, 10, -4 }, { 37319, 10, -4 }, { -52319, 10, -4 }, { 27319, 10, -4 }, { 52319, 10, -4 }, { -52319, 10, -4 }, { 511, 10, -4 }, { 19603, 10, -4 }, { 32451, 10, -4 }, { -34219, 10, -4 }, { 4804, 10, -4 }, { 6175, 10, -4 }, { -2485, 10, -4 }, { 40419, 10, -4 }, { -34219, 10, -4 }, { 16119, 10, -4 }, { -50419, 10, -4 }, { 40419, 10, -4 }, { 24219, 10, -4 }, { -50419, 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, 18, 18, 19, 21, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 16, 17, 21, 24, 19, 20, 23, 26, 20, 27, 25, 28, 29, 31, 30, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 846, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07B39800400000000000000000000000001220000003060 0000000000000001D000001F02080800000C0E81983032CC82000640A803A5F25800920C002527 001A8801366ED80C2632C5B79B867928E4CC11C8FD87BCC8F08E00004240000100000000848000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloro-5-[(4E)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]-2-furyl]methylene]pyrazol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloro-5-[(4E)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]-2-furanyl]methylidene]-1-pyrazolyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloro-5-[(4E)-3-methyl-5-oxo-4-[[5-[3-(trifluoro methyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloro-5-[(4E)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloranyl-5-[(4E)-3-methyl-5-oxidanylidene-4-[[5-[3-(tri fluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-chloro-5-[(4E)-5-keto-3-methyl-4-[[5-[3-(trifluoromethyl )phenyl]-2-furyl]methylene]-2-pyrazolin-1-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H14ClF3N2O4/c1-12-17(21(30)29(28-12)15-5-7-19( 24)18(10-15)22(31)32)11-16-6-8-20(33-16)13-3-2-4-14(9-13)23(25,26)27/h2-11H,1H 3,(H,31,32)/b17-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QMRZCFOVKCCFKU-GZTJUZNOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "474.0594191" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H14ClF3N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "474.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC(=C( C=C4)Cl)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC\1=NN(C(=O)/C1=C/C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C4=CC( =C(C=C4)Cl)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 831, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "474.0594191" } }, count { heavy-atom 33, 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 } } }