PC-Compounds ::= { { id { id cid 70137455 }, 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, 87, 88, 89, 90, 91 }, element { cl, s, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, 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, 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 14, value -1 }, { aid 26, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 33, 33, 33, 35, 35, 35, 36, 36, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 44, 44, 46, 46, 46, 47, 47, 47, 48, 49, 49, 50, 51, 54, 54, 54, 55, 56, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60 }, aid2 { 48, 6, 7, 20, 29, 53, 53, 53, 36, 44, 39, 43, 34, 52, 54, 43, 52, 26, 26, 55, 59, 56, 60, 19, 29, 33, 31, 34, 65, 23, 32, 24, 32, 24, 40, 34, 45, 67, 37, 45, 55, 45, 56, 30, 31, 32, 61, 62, 63, 64, 37, 38, 43, 38, 41, 42, 66, 47, 52, 68, 69, 70, 71, 42, 72, 73, 48, 49, 50, 51, 53, 74, 75, 76, 50, 51, 77, 78, 79, 58, 80, 81, 57, 57, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 39, above 9, top 47, bottom 52, below 68, 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, 87, 88, 89, 90, 91 }, conformers { { x { { 185926, 10, -4 }, { 74651, 10, -4 }, { 168606, 10, -4 }, { 178606, 10, -4 }, { 158606, 10, -4 }, { 79651, 10, -4 }, { 69651, 10, -4 }, { 168606, 10, -4 }, { 159945, 10, -4 }, { 57331, 10, -4 }, { 168606, 10, -4 }, { 142625, 10, -4 }, { 177266, 10, -4 }, { 125304, 10, -4 }, { 133965, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 84357, 10, -4 }, { 94138, 10, -4 }, { 65991, 10, -4 }, { 87835, 10, -4 }, { 103662, 10, -4 }, { 92835, 10, -4 }, { 102616, 10, -4 }, { 48671, 10, -4 }, { 133965, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 83312, 10, -4 }, { 92447, 10, -4 }, { 99138, 10, -4 }, { 94526, 10, -4 }, { 76926, 10, -4 }, { 57331, 10, -4 }, { 151285, 10, -4 }, { 159945, 10, -4 }, { 142625, 10, -4 }, { 159945, 10, -4 }, { 159945, 10, -4 }, { 88768, 10, -4 }, { 151285, 10, -4 }, { 142625, 10, -4 }, { 151285, 10, -4 }, { 168606, 10, -4 }, { 4001, 10, -3 }, { 168606, 10, -4 }, { 151285, 10, -4 }, { 177266, 10, -4 }, { 159945, 10, -4 }, { 177266, 10, -4 }, { 159945, 10, -4 }, { 168606, 10, -4 }, { 168606, 10, -4 }, { 177266, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 177266, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 105304, 10, -4 }, { 81074, 10, -4 }, { 72318, 10, -4 }, { 72777, 10, -4 }, { 65991, 10, -4 }, { 165315, 10, -4 }, { 48671, 10, -4 }, { 165315, 10, -4 }, { 83104, 10, -4 }, { 86246, 10, -4 }, { 94431, 10, -4 }, { 151285, 10, -4 }, { 137256, 10, -4 }, { 154385, 10, -4 }, { 145916, 10, -4 }, { 148185, 10, -4 }, { 154576, 10, -4 }, { 182635, 10, -4 }, { 154576, 10, -4 }, { 179387, 10, -4 }, { 183372, 10, -4 }, { 1732, 10, -3 }, { 183466, 10, -4 }, { 177266, 10, -4 }, { 171066, 10, -4 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 4, 10, 0 }, { 67785, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 59125, 10, -4 }, { 76446, 10, -4 }, { 5, 10, 0 }, { 85, 10, -1 }, { 77785, 10, -4 }, { 11, 10, 0 }, { 85, 10, -1 }, { 95, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 92785, 10, -4 }, { 62785, 10, -4 }, { 8273, 10, -3 }, { 8481, 10, -3 }, { 62785, 10, -4 }, { 51505, 10, -4 }, { 54869, 10, -4 }, { 42845, 10, -4 }, { 44924, 10, -4 }, { 62785, 10, -4 }, { 7, 10, 0 }, { 77785, 10, -4 }, { 62785, 10, -4 }, { 72785, 10, -4 }, { 68718, 10, -4 }, { 76149, 10, -4 }, { 58936, 10, -4 }, { 89422, 10, -4 }, { 67785, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 33709, 10, -4 }, { 5, 10, 0 }, { 55, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 67785, 10, -4 }, { 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 }, { 82785, 10, -4 }, { 67785, 10, -4 }, { 77785, 10, -4 }, { 125, 10, -1 }, { 97785, 10, -4 }, { 67785, 10, -4 }, { 75501, 10, -4 }, { 94029, 10, -4 }, { 9357, 10, -3 }, { 84814, 10, -4 }, { 56585, 10, -4 }, { 681, 10, -2 }, { 56585, 10, -4 }, { 919, 10, -2 }, { 36231, 10, -4 }, { 28045, 10, -4 }, { 31188, 10, -4 }, { 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 }, { 80885, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 }, { 103155, 10, -4 }, { 100885, 10, -4 }, { 92416, 10, -4 }, { 73155, 10, -4 }, { 70885, 10, -4 }, { 62416, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 21, 21, 22, 22, 23, 27, 27, 28, 28, 29, 30, 35, 35, 36, 36, 37, 39, 41, 44, 44, 46, 46, 48, 49, 55, 56 }, aid2 { 19, 29, 31, 23, 32, 24, 32, 24, 45, 55, 45, 56, 30, 31, 37, 38, 38, 41, 42, 47, 42, 48, 49, 50, 51, 50, 51, 57, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 132, 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 21 }, { 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 14 }, { 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 '00000371E07FFD80440000000000000000000000000162C000003C60 8000000000000001FC00001F061C4000000C1EE1DB363FDF96D85402AB0236F77F72DA9C3B25A7 E03DD8317E6FDA8D2FBBC5FFDF86BDACEFC91F4AE9E7FAC8308E20400120000208004080024000 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 "1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltet razol-5-yl)pyrazol-3-yl]sulfonyl-urea;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[[2-methyl-4-(2-methyl-5-tetrazolyl)- 3-pyrazolyl]sulfonyl]urea" }, { 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-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltet razol-5-yl)pyrazol-3-yl]sulfonylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltet razol-5-yl)pyrazol-3-yl]sulfonylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyl-1, 2,3,4-tetrazol-5-yl)pyrazol-3-yl]sulfonyl-urea;(1-ethoxy-1-oxidanylidene-propa n-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltetrazol-5-yl)py razol-3-yl]sulfonyl-urea" }, { 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.C13H16N10O5S/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;1-22-11(7 (6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/ h4-10H,3H2,1-2H3;5-6H,1-4H3,(H2,15,16,17,20,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YRDYJSRVZVROSV-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 "885.1514988" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H31ClF3N11O12S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "886.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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-].CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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-].CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)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 { 297, 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 "885.1514988" } }, count { heavy-atom 60, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }