70137012 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 17 16 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 13 -1 20 1 1 2 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 12 13 14 17 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 28 29 29 29 30 30 31 33 33 34 34 34 35 36 36 37 37 37 38 39 42 42 43 44 44 44 45 45 46 46 47 47 48 49 49 49 50 50 50 51 51 51 54 55 56 57 57 57 58 58 58 35 10 15 16 21 41 41 41 26 33 29 32 40 44 32 42 43 49 40 20 20 52 54 57 55 58 27 52 80 52 53 84 53 54 53 55 27 28 32 28 30 31 59 37 40 60 31 61 62 35 36 38 39 41 38 39 63 64 65 66 67 68 43 45 46 50 69 70 47 71 48 72 48 73 74 51 75 76 77 78 79 81 82 83 56 56 85 86 87 88 89 90 91 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 29 7 37 40 60 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 90 91 8.7642 7.4651 7.0321 8.0321 6.0321 7.0321 6.1661 7.0321 4.434 8.3312 8.3312 7.8982 2.702 3.568 7.9651 6.9651 5.7331 3.135 1.403 3.568 6.5991 4.8671 4.001 3.135 5.3001 6.1661 4.434 6.1661 6.1661 5.3001 4.434 5.3001 7.0321 7.0321 7.8982 6.1661 5.3001 7.8982 6.1661 7.0321 7.0321 9.1972 9.1972 7.8982 10.0632 10.0632 10.9292 10.9292 8.3312 7.8982 9.1972 5.7331 4.001 3.135 2.269 2.269 2.269 0.5369 6.703 6.703 5.3001 3.8971 5.6292 5.6101 4.7631 4.9901 8.4351 5.6292 8.1102 8.5087 10.0632 10.0632 11.4662 11.4662 7.7206 8.1191 8.5182 7.8982 7.2782 6.5991 8.8872 9.7341 9.5072 4.8671 1.732 2.579 1.732 1.959 0.8469 0 0.2269 4 18.6569 0 1 1 5 8.5 11 8.5 19.1569 17.1569 9.5 6.5 8 17.7909 19.523 19.6569 21.1569 18.1569 7 18.1569 18.1569 19.6569 18.1569 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 3.5 3.5 10 2.5 2.5 10 1 18.6569 17.6569 11.5 19.1569 17.1569 18.6569 17.6569 16.1569 12.5 15.6569 18.6569 18.6569 20.1569 18.6569 19.6569 21.6569 18.6569 6.81 9.19 4.38 5.19 3.81 10.5369 10.31 9.4631 2.19 2.19 10.9174 11.6077 19.7769 16.5369 18.9669 17.3469 16.2646 15.5743 12.5 13.12 12.5 17.5369 15.12 15.3469 16.1939 17.5369 19.9669 22.1939 21.9669 21.12 19.1939 18.9669 18.12 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 29 30 33 33 34 34 35 36 42 42 43 45 46 47 54 55 53 54 53 55 27 28 28 30 31 37 31 35 36 38 39 38 39 43 45 46 47 48 48 56 56 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBD804400000000000000000000000000000000003C60C100000000000001D400001F02144000000C1EA19A3233DE96D85400A90224F27F328288292527E029982176EFDA8D2F3BC5FFDF863DAAEFC11F4AE9E7FAC8308E20400120000248004080024000049000000000000000 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;(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate 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;N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamic acid (2-ethoxyphenyl) ester 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;(2-ethoxyphenyl) <I>N</I>-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate 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;(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate 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;(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate 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;N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamic acid o-phenetyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C15H18N4O7S/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;1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h4-10H,3H2,1-2H3;5-9H,4H2,1-3H3,(H2,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPNHENQBHAXBJE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 859.1385341 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H33ClF3N5O14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 860.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC.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 CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC.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 2021.05.07 254 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 859.1385341 58 1 0 1 0 0 0 0 2 -1