70137045 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 17 16 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 16 -1 20 1 1 2 2 2 2 3 4 5 6 6 7 7 10 10 11 12 12 13 14 15 16 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 32 33 33 33 34 34 35 35 36 37 37 39 39 40 41 41 41 42 43 43 44 44 44 46 47 51 51 51 53 53 53 56 56 56 57 57 57 58 58 58 42 8 9 19 26 50 50 50 30 39 33 38 49 51 38 45 77 45 48 49 20 20 55 56 48 64 31 48 52 74 52 54 52 55 54 55 54 57 81 27 29 34 45 31 32 38 37 59 32 35 36 60 44 49 61 40 62 36 63 65 40 66 42 43 67 46 47 50 46 47 68 69 70 71 72 73 53 75 76 78 79 80 58 82 83 84 85 86 87 88 89 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 33 7 44 49 61 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 87 88 89 15.1982 1.403 13.4662 14.4662 12.4662 13.4662 12.6002 0.403 2.403 13.4662 10.8681 4.001 3.135 3.135 14.3322 9.136 10.0021 4.001 1.403 10.0021 2.269 4.001 3.135 4.8671 5.7331 1.403 2.269 11.7341 0.5369 12.6002 10.8681 12.6002 12.6002 2.269 11.7341 10.8681 0.5369 11.7341 13.4662 1.403 13.4662 14.3322 12.6002 11.7341 3.135 14.3322 12.6002 2.269 13.4662 13.4662 14.3322 3.135 14.3322 4.8671 4.001 3.135 6.5991 3.135 0 13.1371 13.1371 2.8059 11.7341 0.866 10.3312 0 1.403 12.0632 12.0441 11.1972 11.4241 14.8691 12.0632 1.732 14.5443 14.9428 4.001 14.9522 14.3322 13.7122 5.7331 2.923 2.5244 6.2891 7.136 6.9091 2.515 3.135 3.755 4 8.56 0 1 1 5 8.5 8.56 8.56 11 8.5 10.06 8.56 7.56 9.5 6.5 8 3.06 7.56 7 6.06 6.06 4.56 4.56 6.06 9.56 10.06 7 10.06 5.5 6.5 6.5 9.5 11.06 5 5.5 11.06 8 4 11.56 2 3.5 3.5 10 9.56 2.5 2.5 7.06 10 1 11.5 5.56 12.5 5.56 4.06 2.56 5.56 1.56 9.75 6.81 9.19 11.37 4.38 7.25 5.19 11.37 12.18 3.81 10.5369 10.31 9.4631 2.19 2.19 5.75 10.9174 11.6077 10.68 12.5 13.12 12.5 6.68 3.1426 2.4523 5.0231 5.25 6.0969 1.56 0.94 1.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 22 22 23 23 24 24 26 26 27 28 28 29 30 30 31 33 34 35 37 39 39 41 41 42 43 52 54 52 55 54 55 27 29 34 31 32 37 32 35 36 44 40 36 40 42 43 46 47 46 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07FBD804400000000000000000000000000000000003C60C100000000000001D400001F06144800000C1EA1D83633DF86D85602A90224D27F72C208192427C02988994E6FCA8D2E3B85B79F8A79A0EEC1110AF9C7FAC8308E204001200006080040800240000C1000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;2-[[[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-oxomethyl]sulfamoyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;2-[[4-ethoxy-6-(methylamino)-s-triazin-2-yl]carbamoylsulfamoyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClF3NO7.C14H16N6O6S/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;1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22/h4-10H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMFHEEYLDMGLGT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 857.1341174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H31ClF3N7O13S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 858.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)NC.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 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)NC.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 3.4.6.11 Cactvs xemistry.com 2019.06.18 289 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 857.1341174 58 1 0 1 0 0 0 0 2 -1