70136799 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 17 9 9 9 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 18 1 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 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 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 19 15 20 21 22 3 1 38 9 44 49 73 3 1 1 5 255 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 12.6002 10.8681 11.8681 9.8681 4.2228 0.5369 1.403 10.8681 10.0021 10.8681 8.27 11.7341 6.538 7.404 2.326 3.944 4.001 7.404 2.635 2.635 3.635 1.684 1.769 3.501 3.135 3.135 2.269 2.269 3.135 4.001 1.403 3.135 4.001 9.136 10.0021 8.27 10.0021 10.0021 9.136 8.27 9.136 10.8681 10.8681 9.136 11.7341 10.0021 11.7341 10.0021 10.8681 10.8681 11.7341 11.7341 2.0981 1.4924 1.0943 1.8756 1.459 1.232 2.079 3.191 4.038 3.811 4.5337 1.732 4.538 2.923 2.5244 4.311 4.538 3.691 0 10.539 10.539 9.136 7.7331 9.446 8.5991 8.826 9.4651 12.2711 9.4651 11.9462 12.3447 12.3541 11.7341 11.1141 4 0 1 1 3.4816 7.3294 5.8294 5 8.5 11 8.5 9.5 6.5 8 5.2416 5.2416 7.3294 7 4.2906 3.2906 4.2906 3.9816 2.7906 2.7906 5.8294 6.8294 7.3294 8.3294 8.8294 8.3294 6.8294 9.8294 10.3294 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 10 3.5 3.5 2.5 2.5 10 1 11.5 12.5 3.6006 4.5712 3.79 3.3919 3.3275 2.4806 2.2536 2.2536 2.4806 3.3275 5.4332 8.6394 8.6394 10.412 9.7218 9.7925 10.6394 10.8664 7.0194 6.81 9.19 4.38 5.19 10.5369 10.31 9.4631 3.81 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 8 8 3 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 17 17 19 26 27 28 29 34 34 35 35 36 38 39 42 42 43 43 45 46 26 30 22 27 28 29 30 36 37 37 39 40 44 40 45 46 47 48 47 48 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBD800400000000000000000000000001000000003C608000000000000001D000001F02140800000D9EE19E363FCE92D85600A90337F77F0282882135276029D821EE6FDA0D66FBC5BF9F9679A8E6C411CAF9C7FED9328EA0400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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-1<I>H</I>-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;5-ethyl-2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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,5H2,1-4H3,(H,19,20)(H,17,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MCTPUSMUOOCPNO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 750.1915555 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H34ClF3N4O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 751.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 750.1915555 52 2 0 2 0 0 0 0 2 -1