145453680
  CDK     1106201349

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.8087    1.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8087   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 19  1  0  0  0  0 
  5 17  2  0  0  0  0 
  6 19  2  0  0  0  0 
 12  7  1  1  0  0  0 
  7 13  1  0  0  0  0 
 10  8  1  6  0  0  0 
  8 17  1  0  0  0  0 
 18  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 19  1  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:158545

> <NAME>
Ala-Thr-Met

> <STAR>
2

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

> <FORMULA>
C12H23N3O5S

> <MASS>
321.390

> <MONOISOTOPIC_MASS>
321.13584

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23N3O5S/c1-6(13)10(17)15-9(7(2)16)11(18)14-8(12(19)20)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>
ISCYZXFOCXWUJU-KZVJFYERSA-N

$$$$