145458157
  CDK     1106201352

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.9508   -1.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.5692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.5692    0.0000 C   0  0  1  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
    7.8087    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0 
  1 22  1  0  0  0  0 
 16  2  1  1  0  0  0 
  3 14  2  0  0  0  0 
  4 15  2  0  0  0  0 
  5 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  7 21  2  0  0  0  0 
 11  8  1  6  0  0  0 
  8 15  1  0  0  0  0 
  9 14  1  0  0  0  0 
 18  9  1  1  0  0  0 
 13 10  1  6  0  0  0 
 11 12  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:164118

> <NAME>
Thr-Met-Ser

> <STAR>
2

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

> <FORMULA>
C12H23N3O6S

> <MASS>
337.390

> <MONOISOTOPIC_MASS>
337.13076

> <CHARGE>
0

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

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

> <INCHIKEY>
WRUWXBBEFUTJOU-XGEHTFHBSA-N

$$$$