PC-Compounds ::= { { id { id cid 70136799 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { cl, f, f, f, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 13, value -1 }, { aid 18, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 40, 42, 42, 43, 43, 43, 44, 44, 44, 45, 46, 46, 47, 48, 51, 51, 51, 52, 52, 52 }, aid2 { 45, 50, 50, 50, 21, 31, 71, 31, 35, 42, 38, 41, 49, 51, 41, 49, 18, 18, 19, 25, 21, 25, 63, 26, 30, 36, 20, 21, 22, 23, 24, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 26, 27, 28, 31, 29, 64, 30, 32, 65, 33, 66, 67, 68, 69, 70, 36, 37, 41, 37, 39, 40, 72, 44, 49, 73, 40, 74, 75, 45, 46, 47, 48, 50, 76, 77, 78, 47, 48, 79, 80, 81, 52, 82, 83, 84, 85, 86 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 15, top 20, bottom 21, below 22, parity any, type tetrahedral }, tetrahedral { center 38, above 9, top 44, bottom 49, below 73, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 126002, 10, -4 }, { 108681, 10, -4 }, { 118681, 10, -4 }, { 98681, 10, -4 }, { 42228, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 108681, 10, -4 }, { 827, 10, -2 }, { 117341, 10, -4 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 2326, 10, -3 }, { 3944, 10, -3 }, { 4001, 10, -3 }, { 7404, 10, -3 }, { 2635, 10, -3 }, { 2635, 10, -3 }, { 3635, 10, -3 }, { 1684, 10, -3 }, { 1769, 10, -3 }, { 3501, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 9136, 10, -3 }, { 117341, 10, -4 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 100021, 10, -4 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 20981, 10, -4 }, { 14924, 10, -4 }, { 10943, 10, -4 }, { 18756, 10, -4 }, { 1459, 10, -3 }, { 1232, 10, -3 }, { 2079, 10, -3 }, { 3191, 10, -3 }, { 4038, 10, -3 }, { 3811, 10, -3 }, { 45337, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 0, 10, 0 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 9136, 10, -3 }, { 77331, 10, -4 }, { 9446, 10, -3 }, { 85991, 10, -4 }, { 8826, 10, -3 }, { 94651, 10, -4 }, { 122711, 10, -4 }, { 94651, 10, -4 }, { 119462, 10, -4 }, { 123447, 10, -4 }, { 123541, 10, -4 }, { 117341, 10, -4 }, { 111141, 10, -4 } }, y { { 4, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 34816, 10, -4 }, { 73294, 10, -4 }, { 58294, 10, -4 }, { 5, 10, 0 }, { 85, 10, -1 }, { 11, 10, 0 }, { 85, 10, -1 }, { 95, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 52416, 10, -4 }, { 52416, 10, -4 }, { 73294, 10, -4 }, { 7, 10, 0 }, { 42906, 10, -4 }, { 32906, 10, -4 }, { 42906, 10, -4 }, { 39816, 10, -4 }, { 27906, 10, -4 }, { 27906, 10, -4 }, { 58294, 10, -4 }, { 68294, 10, -4 }, { 73294, 10, -4 }, { 83294, 10, -4 }, { 88294, 10, -4 }, { 83294, 10, -4 }, { 68294, 10, -4 }, { 98294, 10, -4 }, { 103294, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 1, 10, 1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 1 }, { 1, 10, 0 }, { 115, 10, -1 }, { 125, 10, -1 }, { 36006, 10, -4 }, { 45712, 10, -4 }, { 379, 10, -2 }, { 33919, 10, -4 }, { 33275, 10, -4 }, { 24806, 10, -4 }, { 22536, 10, -4 }, { 22536, 10, -4 }, { 24806, 10, -4 }, { 33275, 10, -4 }, { 54332, 10, -4 }, { 86394, 10, -4 }, { 86394, 10, -4 }, { 10412, 10, -3 }, { 97218, 10, -4 }, { 97925, 10, -4 }, { 106394, 10, -4 }, { 108664, 10, -4 }, { 70194, 10, -4 }, { 681, 10, -2 }, { 919, 10, -2 }, { 438, 10, -2 }, { 519, 10, -2 }, { 105369, 10, -4 }, { 1031, 10, -2 }, { 94631, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 26, 27, 28, 29, 34, 34, 35, 35, 36, 38, 39, 42, 42, 43, 43, 45, 46 }, aid2 { 26, 30, 22, 27, 28, 29, 30, 36, 37, 37, 39, 40, 44, 40, 45, 46, 47, 48, 47, 48 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 113, 10, 1 } }, { 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 15 }, { 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 12 }, { 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 '00000371F07FBD800400000000000000000000000001000000003C60 8000000000000001D000001F02140800000D9EE19E363FCE92D85600A90337F77F028288213527 6029D821EE6FDA0D66FBC5BF9F9679A8E6C411CAF9C7FED9328EA0400120000208004080024000 041000000000000000'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-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;5-ethyl-2-(4-isoprop yl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-3-pyridinecar boxylic acid" }, { 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 "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;5-ethyl-2-(4-methyl-5 -oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid" }, { 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 "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;5-ethyl-2-(4-methyl-5 -oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid" }, { 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 "(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;5-ethyl-2-(4-meth yl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid" }, { 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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;5-ethyl-2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15ClF3NO7.C15H19N3O3/c1-3-29-17(25)10(2)30-18 (26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-5-9-6-10( 13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h4-10H,3H2,1-2H3;6-8H,5H2,1-4H 3,(H,19,20)(H,17,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MCTPUSMUOOCPNO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "750.1915555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H34ClF3N4O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "751.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O.CCOC(=O)C(C) OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=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 "CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O.CCOC(=O)C(C) OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=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 { 199, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "750.1915555" } }, count { heavy-atom 52, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }