-ISIS-  08091621332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.4375   -1.1417    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.4375   -0.1500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3042    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  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
 10 13  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <ID> (BBL000507)
BBL000507

>  <Rotatable_Bonds> (BBL000507)
3

>  <logP> (BBL000507)
1.578

>  <PSA> (BBL000507)
83.06

>  <H_Donors> (BBL000507)
1

>  <H_Acceptors> (BBL000507)
4

>  <Number_of_rings> (BBL000507)
1

>  <NAME> (BBL000507)
N-(3,4-dimethylphenyl)-N-(methylsulfonyl)glycine

>  <Mol_Weight> (BBL000507)
257.31

>  <Mol_Formula> (BBL000507)
C11H15NO4S

>  <Smiles> (BBL000507)
OC(=O)CN(S(=O)(=O)C)c1ccc(c(c1)C)C

>  <Alternative_identifier> (BBL000507)
MFCD02217885

$$$$