145458149
  CDK     1106201352

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.9508   -1.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0 
  1 19  1  0  0  0  0 
 13  2  1  1  0  0  0 
  3 14  2  0  0  0  0 
  4 16  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 14  1  0  0  0  0 
 12  8  1  6  0  0  0 
  9 16  1  0  0  0  0 
  9 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 17  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:164102

> <NAME>
Thr-Met-Gly

> <STAR>
2

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

> <FORMULA>
C11H21N3O5S

> <MASS>
307.370

> <MONOISOTOPIC_MASS>
307.12019

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H21N3O5S/c1-6(15)9(12)11(19)14-7(3-4-20-2)10(18)13-5-8(16)17/h6-7,9,15H,3-5,12H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)/t6-,7+,9+/m1/s1

> <INCHIKEY>
QHUWWSQZTFLXPQ-FJXKBIBVSA-N

$$$$