PC-Compounds ::= { { id { id cid 70136572 }, 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 }, element { cl, s, s, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 15, value -1 }, { aid 21, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 12, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 34, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 41, 41, 42, 43, 44, 49, 49, 49, 51, 51, 51, 52, 54, 54, 54, 55, 55, 55 }, aid2 { 40, 10, 11, 20, 27, 34, 42, 47, 47, 47, 28, 36, 31, 35, 45, 49, 35, 45, 48, 75, 21, 21, 46, 48, 53, 55, 46, 61, 29, 46, 50, 71, 50, 52, 50, 53, 52, 53, 29, 30, 35, 34, 37, 30, 32, 33, 56, 39, 45, 57, 33, 58, 59, 48, 40, 41, 42, 60, 43, 44, 47, 62, 63, 64, 43, 44, 65, 66, 67, 68, 51, 69, 70, 72, 73, 74, 54, 76, 77, 78, 79, 80, 81 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 8, top 39, bottom 45, below 57, 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 }, conformers { { x { { 151939, 10, -4 }, { 13987, 10, -4 }, { 18987, 10, -4 }, { 134619, 10, -4 }, { 144619, 10, -4 }, { 124619, 10, -4 }, { 134619, 10, -4 }, { 125959, 10, -4 }, { 134619, 10, -4 }, { 3987, 10, -4 }, { 23987, 10, -4 }, { 108638, 10, -4 }, { 143279, 10, -4 }, { 39019, 10, -4 }, { 91318, 10, -4 }, { 99978, 10, -4 }, { 31307, 10, -4 }, { 33667, 10, -4 }, { 57288, 10, -4 }, { 13987, 10, -4 }, { 99978, 10, -4 }, { 22647, 10, -4 }, { 31307, 10, -4 }, { 39968, 10, -4 }, { 48628, 10, -4 }, { 117298, 10, -4 }, { 13987, 10, -4 }, { 125959, 10, -4 }, { 108638, 10, -4 }, { 125959, 10, -4 }, { 125959, 10, -4 }, { 117298, 10, -4 }, { 108638, 10, -4 }, { 22077, 10, -4 }, { 117298, 10, -4 }, { 134619, 10, -4 }, { 5897, 10, -4 }, { 134619, 10, -4 }, { 117298, 10, -4 }, { 143279, 10, -4 }, { 125959, 10, -4 }, { 8987, 10, -4 }, { 143279, 10, -4 }, { 125959, 10, -4 }, { 134619, 10, -4 }, { 22647, 10, -4 }, { 134619, 10, -4 }, { 31588, 10, -4 }, { 143279, 10, -4 }, { 31307, 10, -4 }, { 143279, 10, -4 }, { 39968, 10, -4 }, { 48628, 10, -4 }, { 39968, 10, -4 }, { 65948, 10, -4 }, { 131328, 10, -4 }, { 131328, 10, -4 }, { 117298, 10, -4 }, { 103269, 10, -4 }, { 0, 10, 0 }, { 8617, 10, -4 }, { 120398, 10, -4 }, { 111929, 10, -4 }, { 114198, 10, -4 }, { 120589, 10, -4 }, { 5342, 10, -4 }, { 148648, 10, -4 }, { 120589, 10, -4 }, { 1454, 10, -2 }, { 149385, 10, -4 }, { 17278, 10, -4 }, { 149479, 10, -4 }, { 143279, 10, -4 }, { 137079, 10, -4 }, { 44916, 10, -4 }, { 33768, 10, -4 }, { 39968, 10, -4 }, { 46168, 10, -4 }, { 62848, 10, -4 }, { 71318, 10, -4 }, { 69048, 10, -4 } }, y { { 4, 10, 0 }, { 80998, 10, -4 }, { 106386, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, 0 }, { 85, 10, -1 }, { 11, 10, 0 }, { 80998, 10, -4 }, { 80998, 10, -4 }, { 85, 10, -1 }, { 95, 10, -1 }, { 100477, 10, -4 }, { 65, 10, -1 }, { 8, 10, 0 }, { 70998, 10, -4 }, { 84004, 10, -4 }, { 55998, 10, -4 }, { 70998, 10, -4 }, { 7, 10, 0 }, { 55998, 10, -4 }, { 40998, 10, -4 }, { 55998, 10, -4 }, { 40998, 10, -4 }, { 7, 10, 0 }, { 90998, 10, -4 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 96876, 10, -4 }, { 8, 10, 0 }, { 4, 10, 0 }, { 96876, 10, -4 }, { 2, 10, 0 }, { 1, 10, 1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 106386, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 1 }, { 65998, 10, -4 }, { 1, 10, 0 }, { 93786, 10, -4 }, { 115, 10, -1 }, { 50998, 10, -4 }, { 125, 10, -1 }, { 35998, 10, -4 }, { 50998, 10, -4 }, { 25998, 10, -4 }, { 50998, 10, -4 }, { 681, 10, -2 }, { 919, 10, -2 }, { 438, 10, -2 }, { 519, 10, -2 }, { 9496, 10, -3 }, { 67898, 10, -4 }, { 105369, 10, -4 }, { 1031, 10, -2 }, { 94631, 10, -4 }, { 381, 10, -2 }, { 111402, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { 52898, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 }, { 98561, 10, -4 }, { 25998, 10, -4 }, { 19798, 10, -4 }, { 25998, 10, -4 }, { 45628, 10, -4 }, { 47898, 10, -4 }, { 56367, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 32, 36, 36, 37, 38, 38, 40, 41 }, aid2 { 34, 42, 50, 52, 50, 53, 52, 53, 29, 30, 34, 37, 30, 32, 33, 39, 33, 40, 41, 42, 43, 44, 43, 44 } } } } } }, 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 { 124, 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 20 }, { 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 3 }, { 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 13 }, { 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 '00000371E07BBD806400000000000000000000000001200000003C60 8000000000000001F400001F06144800000C1EA5DB32B3DF86D8560AAD0226F27F72C38899242F F0698819566FCA8D2E3BA5BF9F8279A0EEC1132AF9C7FAC8308E20400120000208004080024000 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;3-[(4-methoxy-6-meth yl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl] -2-thiophenecarboxylic 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;3-[(4-methoxy-6-methy l-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-methy l-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-m ethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]-2-thenoic 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.C11H11N5O6S2/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;1-5-12-9( 15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h4-10H,3H2,1-2H3;3-4 H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFDGDHZWMHOVKO-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 "834.0639894" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H26ClF3N6O13S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "835.1" }, { 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-].CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)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 "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-].CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)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 { 305, 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 "834.0639894" } }, count { heavy-atom 55, 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 } } }