-ISIS-  08091621332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.8625    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7333   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <ID> (BBL002300)
BBL002300

>  <SALTDATA> (BBL002300)
HCI

>  <Rotatable_Bonds> (BBL002300)
4

>  <logP> (BBL002300)
2.252

>  <PSA> (BBL002300)
52.32

>  <H_Donors> (BBL002300)
2

>  <H_Acceptors> (BBL002300)
2

>  <Number_of_rings> (BBL002300)
1

>  <NAME> (BBL002300)
methyl 3-amino-3-(2,4-dimethylphenyl)propanoate

>  <Mol_Weight> (BBL002300)
207.27

>  <Mol_Formula> (BBL002300)
C12H17NO2

>  <Smiles> (BBL002300)
COC(=O)CC(c1ccc(cc1C)C)N

>  <Alternative_identifier> (BBL002300)
MFCD06809907

$$$$