145457835
  CDK     1106201352

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.2364   -1.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8087   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -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 22  1  0  0  0  0 
 15  2  1  6  0  0  0 
  3 14  2  0  0  0  0 
  4 17  2  0  0  0  0 
  5 20  1  0  0  0  0 
  6 20  2  0  0  0  0 
  7 21  1  0  0  0  0 
 13  8  1  6  0  0  0 
  8 14  1  0  0  0  0 
 11  9  1  6  0  0  0 
  9 17  1  0  0  0  0 
 18 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 15 19  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:163328

> <NAME>
Ser-Met-Thr

> <STAR>
2

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

> <FORMULA>
C12H23N3O6S

> <MASS>
337.390

> <MONOISOTOPIC_MASS>
337.13076

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23N3O6S/c1-6(17)9(12(20)21)15-11(19)8(3-4-22-2)14-10(18)7(13)5-16/h6-9,16-17H,3-5,13H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t6-,7+,8+,9+/m1/s1

> <INCHIKEY>
RXSWQCATLWVDLI-XGEHTFHBSA-N

$$$$