PC-Compounds ::= { { id { id cid 42583863 }, 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 }, 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 }, 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, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 31, 32, 32, 32, 16, 17, 13, 33, 33, 10, 13, 14, 12, 12, 13, 15, 21, 22, 24, 16, 34, 19, 18, 20, 23, 26, 20, 35, 36, 37, 38, 39, 27, 40, 25, 41, 28, 42, 29, 32, 30, 43, 31, 33, 31, 45, 30, 44, 46 }, order { single, single, single, single, single, single, double, 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 34, 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, 44, 45, 46 }, conformers { { x { { 45981, 10, -4 }, { 90211, 10, -4 }, { 102071, 10, -4 }, { 82508, 10, -4 }, { 71804, 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 }, { 81585, 10, -4 }, { 89017, 10, -4 }, { 73495, 10, -4 }, { 82631, 10, -4 }, { 35103, 10, -4 }, { 3732, 10, -3 }, { 86938, 10, -4 }, { 54641, 10, -4 }, { 94369, 10, -4 }, { 98527, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 10388, 10, -3 }, { 105959, 10, -4 }, { 45981, 10, -4 }, { 9229, 10, -3 }, { 2866, 10, -3 }, { 54337, 10, -4 }, { 72206, 10, -4 }, { 88, 10, -1 }, { 40119, 10, -4 }, { 31459, 10, -4 }, { 30087, 10, -4 }, { 31951, 10, -4 }, { 81041, 10, -4 }, { 6001, 10, -3 }, { 99816, 10, -4 }, { 108487, 10, -4 }, { 6001, 10, -3 }, { 111855, 10, -4 } }, y { { -34932, 10, -4 }, { -21807, 10, -4 }, { -14105, 10, -4 }, { -9947, 10, -4 }, { 18841, 10, -4 }, { 7855, 10, -4 }, { -19932, 10, -4 }, { -34932, 10, -4 }, { 5068, 10, -4 }, { 10946, 10, -4 }, { 20456, 10, -4 }, { 20456, 10, -4 }, { 10946, 10, -4 }, { -4932, 10, -4 }, { 28546, 10, -4 }, { 27501, 10, -4 }, { 2092, 10, -3 }, { 14228, 10, -4 }, { 34932, 10, -4 }, { 30865, 10, -4 }, { 28546, 10, -4 }, { -9932, 10, -4 }, { 4447, 10, -4 }, { -9932, 10, -4 }, { -2244, 10, -4 }, { 17319, 10, -4 }, { -19932, 10, -4 }, { -19932, 10, -4 }, { 846, 10, -4 }, { 10627, 10, -4 }, { -24932, 10, -4 }, { -12026, 10, -4 }, { -24932, 10, -4 }, { 3421, 10, -3 }, { 40997, 10, -4 }, { 33965, 10, -4 }, { 32191, 10, -4 }, { 33562, 10, -4 }, { 24902, 10, -4 }, { -6832, 10, -4 }, { 2531, 10, -4 }, { -6832, 10, -4 }, { 23383, 10, -4 }, { -3303, 10, -4 }, { -23032, 10, -4 }, { 12543, 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, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 16, 17, 22, 24, 19, 20, 23, 26, 20, 27, 25, 28, 29, 30, 31, 31, 30 } } } } } }, charge -1, 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 { 841, 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 0000000000000001D000001F02080000000C0E81983032CC82000440A803A5F25800920C002527 001A8801366ED80C2632C5B79B863928E4CC11C8ED87BCC8F08E00004240000100000000848000 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)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]-2-furyl]methylene]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)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]-2-furanyl]methylidene]-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)-3-methyl-5-oxo-4-[[5-[3-(trifluoro methyl)phenyl]furan-2-yl]methylidene]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)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl) phenyl]furan-2-yl]methylidene]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)-3-methyl-5-oxidanylidene-4-[[5-[3-(tri fluoromethyl)phenyl]furan-2-yl]methylidene]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-3-methyl-4-[[5-[3-(trifluoromethyl )phenyl]-2-furyl]methylene]-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/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)/p-1/b17-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMRZCFOVKCCFKU-BOPFTXTBSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 58, 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 "473.0515941" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H13ClF3N2O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "473.0515941" } }, 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 } } }