4124656
  CDK     1019211605

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.3645   -1.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:182723

> <NAME>
3-Amino-5-methylsulfanylpentanoic acid

> <STAR>
2

> <IUPAC_NAME>
3-amino-5-methylsulanylpentanoic acid

> <FORMULA>
C6H13NO2S

> <MASS>
163.240

> <MONOISOTOPIC_MASS>
163.06670

> <CHARGE>
0

> <SMILES>
S(CCC(N)CC(O)=O)C

> <INCHI>
InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

> <INCHIKEY>
QWVNCDVONVDGDV-UHFFFAOYSA-N

$$$$