70136682 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 17 17 15 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 18 -1 22 1 1 2 3 3 3 3 4 5 6 7 7 8 9 11 11 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 21 22 23 23 23 23 24 24 26 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 33 33 34 34 34 35 35 35 36 37 37 38 38 38 40 40 40 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 30 50 9 10 34 38 56 56 56 20 24 25 83 39 84 39 41 48 44 47 55 57 47 55 22 22 25 28 37 81 82 42 24 25 26 27 59 60 61 62 63 64 65 66 29 67 68 30 31 32 33 69 36 70 36 71 35 72 73 37 74 75 76 39 77 78 79 80 42 43 47 43 45 46 85 52 55 86 46 87 88 50 51 53 54 56 53 54 89 90 91 92 93 94 58 95 96 97 98 99 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 37 21 35 39 77 3 1 44 14 52 55 86 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 8.6553 6.0622 9.4651 4.3301 5.3301 3.3301 12.167 10.6148 8.5991 9.9651 13.7953 12.9292 4.3301 3.4641 4.3301 1.732 5.1962 0 0.866 11.2534 12.0632 0.866 12.3361 12.8361 11.3579 13.2021 12.1282 10.3874 10.3874 9.5214 11.2534 9.5214 11.2534 10.3312 11.1972 10.3874 12.0632 8.9651 12.9292 2.5981 3.4641 1.732 3.4641 3.4641 2.5981 1.732 2.5981 4.3301 4.3301 5.1962 3.4641 2.5981 5.1962 3.4641 4.3301 4.3301 5.1962 5.1962 13.2509 13.3377 13.5121 13.739 12.8921 12.7346 11.9993 11.5217 10.1753 9.7768 11.7903 8.9844 11.7903 10.7297 9.9326 10.7987 11.5957 10.3874 12.6002 9.5021 8.6551 8.4282 12.6002 11.5263 8.0622 14.3322 4.001 4.001 2.5981 1.1951 2.9272 2.9081 2.0611 2.2881 5.7331 2.9272 5.4082 5.8067 5.8162 5.1962 4.5762 3.3215 4 10.6085 0 1 1 4.4148 6.4851 10.1085 9.7425 11.1085 9.6085 5 8.5 11 8.5 9.5 6.5 8 4.8215 12.1085 7 6.0239 5.1579 5.816 6.5239 7.0021 4.3215 3.3215 2.8215 2.8215 1.8215 1.8215 11.1085 10.6085 1.3215 11.1085 11.4745 10.6085 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 11.5 12.5 4.6971 5.5223 5.987 6.8339 7.0608 7.131 7.6085 6.8732 4.9041 4.2138 3.1315 1.5115 1.5115 11.5835 11.5835 10.1336 10.1336 0.7015 11.4185 11.7845 12.0115 11.1645 12.4185 12.4185 10.4185 10.7985 6.81 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 29 29 30 31 32 33 37 40 40 41 41 42 44 45 48 48 49 49 50 51 30 31 32 33 36 36 21 42 43 43 45 46 52 46 50 51 53 54 53 54 0 Compound Canonicalized 5 2019.01.04 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 17 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3D820600000000000000000000000001600000003060C0000000000000015000001F0A140820000E3EE9983632CE82504630894225D25B82820800242740288881CE6FCA0F263F85B79F8679A8E6F6118AE9C7FAC8308E20400120000308004080024000061000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid;2-(2-chlorobenzyl)-4,4-dimethyl-isoxazolidin-3-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C12H14ClNO2.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;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-11(9,10)3-2-4(6)5(7)8/h4-10H,3H2,1-2H3;3-6H,7-8H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZBBYSLAOLLFGM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 881.1706152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41Cl2F3N3O13P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 882.6 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(CON(C1=O)CC2=CC=CC=C2Cl)C.CP(=O)(CCC(C(=O)O)N)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(CON(C1=O)CC2=CC=CC=C2Cl)C.CP(=O)(CCC(C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 881.1706152 58 2 0 2 0 0 0 0 3 -1