70136572 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 17 16 16 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 15 -1 21 1 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 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 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 8 39 45 57 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 15.1939 1.3987 1.8987 13.4619 14.4619 12.4619 13.4619 12.5959 13.4619 0.3987 2.3987 10.8638 14.3279 3.9019 9.1318 9.9978 3.1307 3.3667 5.7288 1.3987 9.9978 2.2647 3.1307 3.9968 4.8628 11.7298 1.3987 12.5959 10.8638 12.5959 12.5959 11.7298 10.8638 2.2077 11.7298 13.4619 0.5897 13.4619 11.7298 14.3279 12.5959 0.8987 14.3279 12.5959 13.4619 2.2647 13.4619 3.1588 14.3279 3.1307 14.3279 3.9968 4.8628 3.9968 6.5948 13.1328 13.1328 11.7298 10.3269 0 0.8617 12.0398 11.1929 11.4198 12.0589 0.5342 14.8648 12.0589 14.54 14.9385 1.7278 14.9479 14.3279 13.7079 4.4916 3.3768 3.9968 4.6168 6.2848 7.1318 6.9048 4 8.0998 10.6386 0 1 1 5 8.5 11 8.0998 8.0998 8.5 9.5 10.0477 6.5 8 7.0998 8.4004 5.5998 7.0998 7 5.5998 4.0998 5.5998 4.0998 7 9.0998 5.5 6.5 6.5 9.5 5 5.5 9.6876 8 4 9.6876 2 10 3.5 3.5 10.6386 2.5 2.5 10 6.5998 1 9.3786 11.5 5.0998 12.5 3.5998 5.0998 2.5998 5.0998 6.81 9.19 4.38 5.19 9.496 6.7898 10.5369 10.31 9.4631 3.81 11.1402 2.19 2.19 10.9174 11.6077 5.2898 12.5 13.12 12.5 9.8561 2.5998 1.9798 2.5998 4.5628 4.7898 5.6367 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 3 3 23 23 24 24 25 25 26 26 27 27 28 28 29 31 32 36 36 37 38 38 40 41 34 42 50 52 50 53 52 53 29 30 34 37 30 32 33 39 33 40 41 42 43 44 43 44 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBD806400000000000000000000000001200000003C608000000000000001F400001F06144800000C1EA5DB32B3DF86D8560AAD0226F27F72C38899242FF0698819566FCA8D2E3BA5BF9F8279A0EEC1132AF9C7FAC8308E20400120000208004080024000041000000000000000 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;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl]-2-thiophenecarboxylic 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;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-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;3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]-2-thenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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;3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MFDGDHZWMHOVKO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 834.0639894 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H26ClF3N6O13S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 835.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 305 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 834.0639894 55 1 0 1 0 0 0 0 2 -1