PC-Compounds ::= { { id { id cid 70137342 }, 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, 92 }, element { cl, s, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 17, value -1 }, { aid 23, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 37, 38, 40, 40, 40, 41, 41, 42, 44, 44, 45, 45, 45, 46, 47, 47, 48, 48, 48, 49, 50, 51, 51, 52, 52, 54, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59 }, aid2 { 46, 9, 10, 19, 29, 55, 55, 55, 25, 26, 24, 27, 27, 36, 44, 34, 40, 43, 53, 58, 43, 53, 23, 23, 34, 69, 34, 39, 70, 39, 51, 39, 52, 37, 25, 26, 60, 61, 62, 63, 64, 28, 29, 30, 31, 32, 65, 33, 66, 33, 67, 68, 37, 38, 43, 38, 41, 42, 71, 48, 53, 72, 42, 73, 74, 46, 47, 49, 50, 55, 49, 50, 75, 76, 77, 78, 79, 80, 54, 56, 54, 57, 81, 82, 83, 84, 85, 86, 87, 59, 88, 89, 90, 91, 92 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 40, above 13, top 48, bottom 53, below 72, 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, 92 }, conformers { { x { { 179581, 10, -4 }, { 50289, 10, -4 }, { 162261, 10, -4 }, { 172261, 10, -4 }, { 152261, 10, -4 }, { 3401, 10, -4 }, { 24308, 10, -4 }, { 32968, 10, -4 }, { 60289, 10, -4 }, { 40289, 10, -4 }, { 162261, 10, -4 }, { 6761, 10, -3 }, { 153601, 10, -4 }, { 162261, 10, -4 }, { 13628, 10, -3 }, { 170921, 10, -4 }, { 11896, 10, -3 }, { 12762, 10, -3 }, { 50289, 10, -4 }, { 58949, 10, -4 }, { 7627, 10, -3 }, { 6761, 10, -3 }, { 12762, 10, -3 }, { 15648, 10, -4 }, { 5989, 10, -4 }, { 1306, 10, -3 }, { 32968, 10, -4 }, { 41629, 10, -4 }, { 50289, 10, -4 }, { 41629, 10, -4 }, { 58949, 10, -4 }, { 50289, 10, -4 }, { 58949, 10, -4 }, { 58949, 10, -4 }, { 14494, 10, -3 }, { 153601, 10, -4 }, { 13628, 10, -3 }, { 153601, 10, -4 }, { 6761, 10, -3 }, { 153601, 10, -4 }, { 14494, 10, -3 }, { 13628, 10, -3 }, { 14494, 10, -3 }, { 162261, 10, -4 }, { 162261, 10, -4 }, { 170921, 10, -4 }, { 153601, 10, -4 }, { 14494, 10, -3 }, { 170921, 10, -4 }, { 153601, 10, -4 }, { 8493, 10, -3 }, { 7627, 10, -3 }, { 162261, 10, -4 }, { 8493, 10, -3 }, { 162261, 10, -4 }, { 9359, 10, -3 }, { 7627, 10, -3 }, { 170921, 10, -4 }, { 170921, 10, -4 }, { 14839, 10, -4 }, { 0, 10, 0 }, { 7593, 10, -4 }, { 19048, 10, -4 }, { 11455, 10, -4 }, { 36259, 10, -4 }, { 64319, 10, -4 }, { 50289, 10, -4 }, { 64319, 10, -4 }, { 4492, 10, -3 }, { 5358, 10, -3 }, { 15897, 10, -3 }, { 15897, 10, -3 }, { 14494, 10, -3 }, { 130911, 10, -4 }, { 148231, 10, -4 }, { 14804, 10, -3 }, { 139571, 10, -4 }, { 14184, 10, -3 }, { 176291, 10, -4 }, { 148231, 10, -4 }, { 90299, 10, -4 }, { 9049, 10, -3 }, { 9896, 10, -3 }, { 9669, 10, -3 }, { 8247, 10, -3 }, { 7627, 10, -3 }, { 7007, 10, -3 }, { 173042, 10, -4 }, { 177027, 10, -4 }, { 177121, 10, -4 }, { 170921, 10, -4 }, { 164721, 10, -4 } }, y { { 4, 10, 0 }, { 531, 10, -2 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 50171, 10, -4 }, { 381, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 5, 10, 0 }, { 631, 10, -2 }, { 85, 10, -1 }, { 11, 10, 0 }, { 85, 10, -1 }, { 95, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 631, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 931, 10, -2 }, { 7, 10, 0 }, { 431, 10, -2 }, { 40512, 10, -4 }, { 52759, 10, -4 }, { 431, 10, -2 }, { 381, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 381, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { 681, 10, -2 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 831, 10, -2 }, { 95, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 1, 10, 1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 831, 10, -2 }, { 981, 10, -2 }, { 1, 10, 1 }, { 931, 10, -2 }, { 1, 10, 0 }, { 781, 10, -2 }, { 1081, 10, -2 }, { 115, 10, -1 }, { 125, 10, -1 }, { 36953, 10, -4 }, { 38907, 10, -4 }, { 34523, 10, -4 }, { 54364, 10, -4 }, { 58748, 10, -4 }, { 25, 10, -1 }, { 412, 10, -2 }, { 169, 10, -2 }, { 25, 10, -1 }, { 662, 10, -2 }, { 812, 10, -2 }, { 681, 10, -2 }, { 919, 10, -2 }, { 438, 10, -2 }, { 519, 10, -2 }, { 381, 10, -2 }, { 105369, 10, -4 }, { 1031, 10, -2 }, { 94631, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 962, 10, -2 }, { 72731, 10, -4 }, { 75, 10, -1 }, { 83469, 10, -4 }, { 1081, 10, -2 }, { 1143, 10, -2 }, { 1081, 10, -2 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 } }, 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, aromatic }, aid1 { 21, 21, 22, 22, 28, 28, 29, 30, 31, 32, 35, 35, 36, 36, 37, 40, 41, 44, 44, 45, 45, 46, 47, 51, 52 }, aid2 { 39, 51, 39, 52, 29, 30, 31, 32, 33, 33, 37, 38, 38, 41, 42, 48, 42, 46, 47, 49, 50, 49, 50, 54, 54 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 133, 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 18 }, { 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 '00000371F07FBD804400000000000000000000004800000000003C60 C100000000000001D400001F06144000000C1EA1DE3233DF96D85402A90324F27F72C288392527 E0299839766FDA8D2E3BC5FFDF863DA8EEC1134AE9E7FAC8308E20400120000608004080024000 0C1000000000000000'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;oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]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;2-[[[(4,6-dimethyl-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]benzoic acid 3-oxetanyl ester" }, { 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;oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]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 "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]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 "(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]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;2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid oxetan-3-yl ester" }, { 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.C17H18N4O6S/c1-3-29-17(25)10(2)30-1 8(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-10-7-11( 2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h4-1 0H,3H2,1-2H3;3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NNMGJYBYIZRTDU-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 "867.1436195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H33ClF3N5O13S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "868.2" }, { 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-].CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C" }, { 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=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C" }, { 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 { 253, 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 "867.1436195" } }, count { heavy-atom 59, 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 } } }