-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2917   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4333    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <ID> (BBL022143)
BBL022143

>  <Rotatable_Bonds> (BBL022143)
3

>  <logP> (BBL022143)
1.833

>  <PSA> (BBL022143)
63.32

>  <H_Donors> (BBL022143)
3

>  <H_Acceptors> (BBL022143)
2

>  <Number_of_rings> (BBL022143)
1

>  <NAME> (BBL022143)
3-amino-3-(3,5-dimethylphenyl)propanoic acid

>  <Mol_Weight> (BBL022143)
193.25

>  <Mol_Formula> (BBL022143)
C11H15NO2

>  <Smiles> (BBL022143)
NC(c1cc(C)cc(c1)C)CC(=O)O

$$$$