70135332 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 53 53 17 17 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 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 5 6 6 7 8 8 9 9 9 10 11 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 19 19 20 21 22 22 22 23 24 25 25 25 26 26 26 27 27 28 28 28 29 30 31 32 29 30 21 23 13 18 20 22 18 27 54 10 17 18 13 33 13 14 15 16 34 35 36 37 38 39 40 41 42 19 21 20 43 23 24 25 26 44 24 45 46 47 48 49 50 51 29 30 31 32 33 31 32 52 53 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 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 11.8635 8.3994 0.6663 2.3984 2.8984 4.1304 4.1585 10.1315 2.3984 1.5894 10.1315 1.3106 1.8984 0.7228 2.1196 0.5016 2.3984 3.2074 3.2644 3.2644 1.5324 4.9965 2.3984 1.5324 5.8625 4.9965 10.1315 10.1315 10.9975 9.2655 10.9975 9.2655 10.1315 1.2244 0.3584 0.2212 2.484 2.6212 1.7552 0.1372 0 0.866 3.8014 4.4595 0.9954 5.5525 6.3994 6.1725 5.6165 4.9965 4.3765 11.5344 8.7285 10.6684 5.1742 5.1742 3 0 5.5388 1 4.2788 6.1742 4 4.5878 1.1742 6.3479 5.5388 7.1569 6.9356 5.7601 3 4.5878 2.5 1.5 2.5 1.5 1 1.5 1 2.5 5.1742 3.1742 4.6742 4.6742 3.6742 3.6742 2.1742 7.5213 7.6585 6.7924 6.434 7.3001 7.4372 6.2617 5.3956 5.2585 2.81 1.81 1.19 0.4631 0.69 1.5369 2.5 3.12 2.5 3.3642 3.3642 6.4842 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 10 17 17 19 20 21 23 27 27 28 28 29 30 13 18 10 18 13 19 21 20 23 24 24 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800060300000000000000000000000100000000306000000000000000014000001E02280800000E1EA3982232CE82000600B80624625800B20C00212740128800266F880CA623C7B39BCE7828E6CC1948F80F90D0030E20204002008008104040800401001020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-<I>tert</I>-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-tert-butyl-1,3,4-oxadiazol-2-one;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18Cl2N2O3.C7H3I2NO/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;8-5-1-4(3-10)2-6(9)7(5)11/h6-8H,1-5H3;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXJSOCAZUNYDSK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 714.89986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21Cl2I2N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 716.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)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 95.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 714.89986 33 0 0 0 0 0 0 0 2 -1