70138170 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 93 94 95 96 97 98 99 100 101 102 103 104 17 16 15 9 9 9 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 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 1 1 1 1 1 1 1 1 1 1 1 1 16 -1 24 1 1 2 2 3 3 3 3 4 5 6 7 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 43 44 44 44 45 45 46 48 48 49 49 49 50 51 51 52 52 52 53 54 57 57 57 58 58 58 50 36 41 7 8 26 32 56 56 56 79 34 80 34 40 48 44 47 55 57 47 55 24 24 25 33 73 28 77 78 33 35 33 36 35 36 35 37 81 42 29 30 31 27 59 60 28 61 62 34 63 64 65 66 67 68 69 70 71 72 74 75 76 38 82 83 84 85 86 42 43 47 43 45 88 89 90 46 87 52 55 91 46 92 93 50 51 53 54 56 53 54 94 95 96 97 98 99 58 100 101 102 103 104 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 28 19 27 34 63 3 1 44 12 52 55 91 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 92 93 94 95 96 97 98 99 100 101 102 103 104 15.5192 3.352 10.756 13.7871 14.7871 12.7871 9.89 11.256 15.0862 14.2202 13.7871 12.9211 13.7871 11.1891 14.6532 9.457 10.323 1.62 13.3541 3.352 2.486 4.2181 5.0841 10.323 1.62 11.6221 12.4881 13.3541 1.62 0.62 2.62 10.256 2.486 14.2202 4.2181 3.352 5.9501 6.8162 12.0551 12.9211 4.2181 11.1891 12.9211 12.9211 12.0551 11.1891 12.0551 13.7871 13.7871 14.6532 12.9211 12.0551 14.6532 12.9211 13.7871 13.7871 14.6532 14.6532 12.0206 11.2235 12.0896 12.8866 12.8172 2.24 1.62 1 0.62 0 0.62 2.62 3.24 2.62 1.0831 10.793 9.946 9.7191 13.8911 12.8172 9.3531 15.6231 5.0841 5.5516 6.3486 7.1262 7.3531 6.5062 13.458 3.9081 4.755 4.5281 13.458 12.0551 10.6521 12.3842 12.3651 11.5182 11.7451 15.1901 12.3842 14.8652 15.2637 15.2732 14.6532 14.0332 4 6.6735 16.12 0 1 1 15.62 15.254 16.62 15.12 5 8.5 11 8.5 9.5 6.5 8 9.6735 17.62 9.6735 8.1735 8.1735 9.6735 7 10.6735 16.62 16.12 16.62 11.6735 10.6735 10.6735 16.986 9.1735 16.12 9.1735 7.6735 9.1735 9.6735 7 5.5 6.1735 6.5 6.5 9.5 5 5.5 8 4 2 3.5 3.5 10 2.5 2.5 10 1 11.5 12.5 17.0949 17.0949 15.6451 15.6451 16.93 11.6735 12.2935 11.6735 11.2935 10.6735 10.0535 10.0535 10.6735 11.2935 9.3635 17.296 17.523 16.676 17.93 17.93 15.93 16.31 10.2935 8.6985 8.6985 9.1365 9.9835 10.2104 6.81 5.6365 5.8635 6.7104 9.19 4.38 5.19 3.81 10.5369 10.31 9.4631 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 8 8 8 8 8 8 3 8 8 8 8 8 3 8 8 8 8 8 8 8 20 20 21 21 22 22 28 39 39 40 40 42 44 45 48 48 49 49 50 51 33 35 33 36 35 36 19 42 43 43 45 46 52 46 50 51 53 54 53 54 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBD824400000000000000000000000000000000003C608000000000000001D000001F0E140820000CBEE99836B3DE86D85638A94224D26F828258096427C0298881CE6FCA8F2E3B85BF9F8279A0EED0130AE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;N2-tert-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(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 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;N2-tert-butyl-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-<I>N</I>-<I>tert</I>-butyl-4-<I>N</I>-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(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-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid;N2-tert-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(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 2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid;tert-butyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClF3NO7.C10H19N5S.C5H12NO4P/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;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-11(9,10)3-2-4(6)5(7)8/h4-10H,3H2,1-2H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LEUUQOTZLOMUEM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 883.2354257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H46ClF3N7O11PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C.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-].CP(=O)(CCC(C(=O)O)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C.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-].CP(=O)(CCC(C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 883.2354257 58 2 0 2 0 0 0 0 3 -1