-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0042   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5042   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.0000    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  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
>  <ID> (BBL000576)
BBL000576

>  <SALTDATA> (BBL000576)
HCl

>  <Rotatable_Bonds> (BBL000576)
4

>  <logP> (BBL000576)
0.967

>  <PSA> (BBL000576)
63.32

>  <H_Donors> (BBL000576)
3

>  <H_Acceptors> (BBL000576)
2

>  <Number_of_rings> (BBL000576)
1

>  <NAME> (BBL000576)
4-amino-3-phenylbutanoic acid

>  <Mol_Weight> (BBL000576)
179.22

>  <Mol_Formula> (BBL000576)
C10H13NO2

>  <Smiles> (BBL000576)
NCC(c1ccccc1)CC(=O)O

>  <CAS_Number> (BBL000576)
3060-41-1

>  <Alternative_identifier> (BBL000576)
MFCD00075860

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