-ISIS-  08091621332D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    1.7292    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0125    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5958   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  1  2  0  0  0  0
  9  6  1  0  0  0  0
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 13 10  1  0  0  0  0
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 25 23  2  0  0  0  0
 11 13  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <ID> (BBL000600)
BBL000600

>  <Rotatable_Bonds> (BBL000600)
5

>  <logP> (BBL000600)
4.964

>  <PSA> (BBL000600)
83.06

>  <H_Donors> (BBL000600)
1

>  <H_Acceptors> (BBL000600)
4

>  <Number_of_rings> (BBL000600)
2

>  <NAME> (BBL000600)
N-(2-phenylethyl)-N-[(2,4,6-trimethylphenyl)sulfonyl]glycine

>  <Mol_Weight> (BBL000600)
361.46

>  <Mol_Formula> (BBL000600)
C19H23NO4S

>  <Smiles> (BBL000600)
OC(=O)CN(S(=O)(=O)c1c(C)cc(cc1C)C)CCc1ccccc1

>  <Alternative_identifier> (BBL000600)
MFCD04219151

$$$$