145457871
  CDK     1106201352

 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
    2.0929    1.0808    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
    7.0943   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.5692    0.0000 C   0  0  2  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   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.3942    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
    2.8075   -0.1568    0.0000 C   0  0  2  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
    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 
  2 15  1  0  0  0  0 
  3 14  2  0  0  0  0 
  4 19  1  0  0  0  0 
  5 18  2  0  0  0  0 
  6 19  2  0  0  0  0 
  7 20  1  0  0  0  0 
 11  8  1  1  0  0  0 
  8 14  1  0  0  0  0 
 12  9  1  6  0  0  0 
  9 18  1  0  0  0  0 
 17 10  1  1  0  0  0 
 11 13  1  0  0  0  0 
 11 19  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:163441

> <NAME>
Ser-Ser-Met

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulanylbutanoic acid

> <FORMULA>
C11H21N3O6S

> <MASS>
323.360

> <MONOISOTOPIC_MASS>
323.11511

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H21N3O6S/c1-21-3-2-7(11(19)20)13-10(18)8(5-16)14-9(17)6(12)4-15/h6-8,15-16H,2-5,12H2,1H3,(H,13,18)(H,14,17)(H,19,20)/t6-,7-,8-/m0/s1

> <INCHIKEY>
AABIBDJHSKIMJK-FXQIFTODSA-N

$$$$