25685
  CDK     0804211417

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.1350    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:177094

> <NAME>
PHENYL-gamma-Aminobutyric Acid

> <STAR>
2

> <IUPAC_NAME>
4-amino-2-phenylbutanoic acid

> <FORMULA>
C10H13NO2

> <MASS>
179.219

> <MONOISOTOPIC_MASS>
179.09463

> <CHARGE>
0

> <SMILES>
OC(=O)C(CCN)C1=CC=CC=C1

> <INCHI>
InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

> <INCHIKEY>
YBRIOADNXHWOSW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13080-10-9

> <CHEMIDPLUS>
13080-10-9

$$$$