60208751
  CDK     1106201351

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3644    1.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0 
  1 21  1  0  0  0  0 
 11  2  1  1  0  0  0 
  3 13  2  0  0  0  0 
  4 15  2  0  0  0  0 
  5 20  1  0  0  0  0 
  6 20  2  0  0  0  0 
 10  7  1  6  0  0  0 
  7 15  1  0  0  0  0 
  8 13  1  0  0  0  0 
 17  8  1  1  0  0  0 
 12  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:161087

> <NAME>
Met-Thr-Ala

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

> <FORMULA>
C12H23N3O5S

> <MASS>
321.390

> <MONOISOTOPIC_MASS>
321.13584

> <CHARGE>
0

> <SMILES>
S(CC[C@H](N)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(O)=O)C

> <INCHI>
InChI=1S/C12H23N3O5S/c1-6(12(19)20)14-11(18)9(7(2)16)15-10(17)8(13)4-5-21-3/h6-9,16H,4-5,13H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t6-,7+,8-,9-/m0/s1

> <INCHIKEY>
GMMLGMFBYCFCCX-KZVJFYERSA-N

$$$$