70136976 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 53 53 17 9 8 8 8 8 8 8 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 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 3 4 5 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 21 21 22 22 23 24 25 25 27 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 34 34 35 35 35 36 37 38 39 36 37 26 23 19 20 24 31 30 33 33 34 66 19 20 21 40 14 15 41 42 16 43 44 17 45 46 18 47 48 18 19 20 22 23 24 49 25 26 26 50 28 29 51 52 30 53 54 32 55 56 57 58 33 59 60 61 62 63 36 37 38 39 40 38 39 64 65 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 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 8.4368 4.9726 7.8725 4.8725 3.5995 3.5995 6.8725 9.3725 7.8725 6.7047 3.8725 6.7047 0.6106 0.6106 1.4766 1.4766 2.3426 2.3426 3.2888 3.2888 4.8725 5.3725 5.3725 6.3725 6.3725 6.8725 11.3725 10.8725 12.3725 9.8725 7.8725 12.8725 8.3725 6.7047 6.7047 7.5707 5.8387 7.5707 5.8387 6.7047 0 0.3985 0.3985 0 1.0781 1.8751 1.8751 1.0781 5.0625 6.6825 11.4801 10.7899 10.7648 11.4551 12.2648 12.9551 9.9801 9.2898 7.7648 8.4551 13.4094 13.1825 12.3355 8.1077 5.3017 7.2416 4 4 9.0641 7.3321 7.3089 10.8194 10.7962 11.6622 12.5282 5 9.0641 0 8.5641 9.5641 8.0641 10.0641 8.5641 9.5641 8.2594 9.8689 9.0641 9.9302 8.1981 9.9302 8.1981 9.0641 13.3943 12.5282 13.3943 12.5282 10.7962 14.2603 11.6622 4 2 3.5 3.5 2.5 2.5 1 8.6718 7.9815 10.1467 9.4565 7.5892 7.5892 10.5391 10.5391 10.4671 7.6612 14.0048 13.6063 11.9176 12.3162 12.7837 13.1822 13.1388 12.7403 10.1856 10.5841 13.9503 14.7972 14.5703 2.19 2.19 5.31 8 8 8 8 8 8 8 8 8 8 8 8 21 21 22 23 24 25 34 34 35 35 36 37 22 23 24 25 26 26 36 37 38 39 38 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900040300000000000000000000000100000000306080000000000058014000001F02200800000C0EA3982A32CE83000600980625D25802A20800212740008801466FC80DA633C7B39F867828E6C439CAF90F98D8838E20004002000008004000800400001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodo-benzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetic acid pentyl ester;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;pentyl 2-[5-[1,3-bis(oxidanylidene)-4,5,6,7-tetrahydroisoindol-2-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-(1,3-diketo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetic acid amyl ester;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23ClFNO5.C7H3I2NO/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;8-5-1-4(3-10)2-6(9)7(5)11/h10-11H,2-9,12H2,1H3;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MRJVUZMEJNJTRZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 793.95529 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H26ClFI2N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 794.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 793.95529 40 0 0 0 0 0 0 0 2 -1