-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7375    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    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  3  0  0  0  0  0  0  0  0  0
   -2.6000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    2.4958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9 11  2  0  0  0  0
 10  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
  9  4  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <ID> (BBL008170)
BBL008170

>  <Rotatable_Bonds> (BBL008170)
5

>  <logP> (BBL008170)
2.919

>  <PSA> (BBL008170)
72.55

>  <H_Donors> (BBL008170)
3

>  <H_Acceptors> (BBL008170)
3

>  <Number_of_rings> (BBL008170)
2

>  <NAME> (BBL008170)
3-amino-3-(4-fluoro-3-phenoxyphenyl)propanoic acid

>  <Mol_Weight> (BBL008170)
275.28

>  <Mol_Formula> (BBL008170)
C15H14FNO3

>  <Smiles> (BBL008170)
OC(=O)CC(c1ccc(c(c1)Oc1ccccc1)F)N

>  <Alternative_identifier> (BBL008170)
MFCD02663180

$$$$