-ISIS-  08091621332D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    0.3458   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5208    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    0.4875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3958   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3625    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9 10  2  0  0  0  0
 10  8  1  0  0  0  0
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 12  7  2  0  0  0  0
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 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
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 18 13  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
  5  3  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <ID> (BBL000811)
BBL000811

>  <Rotatable_Bonds> (BBL000811)
4

>  <logP> (BBL000811)
4.854

>  <PSA> (BBL000811)
51.8

>  <H_Donors> (BBL000811)
0

>  <H_Acceptors> (BBL000811)
3

>  <Number_of_rings> (BBL000811)
2

>  <NAME> (BBL000811)
ethyl 5-[(E)-(tert-butylimino)methyl]-4-chloro-3-methyl-1-benzofuran-2-carboxylate

>  <Mol_Weight> (BBL000811)
321.80

>  <Mol_Formula> (BBL000811)
C17H20ClNO3

>  <Smiles> (BBL000811)
CCOC(=O)c1oc2c(c1C)c(Cl)c(cc2)/C=N/C(C)(C)C

>  <Alternative_identifier> (BBL000811)
MFCD00405967

$$$$