145453577
  CDK     1106201349

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.8087    2.5245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8087    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0 
  1 23  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3 20  1  0  0  0  0 
  4 18  2  0  0  0  0 
  5 20  2  0  0  0  0 
  6 21  1  0  0  0  0 
  7 21  2  0  0  0  0 
 13  8  1  1  0  0  0 
  8 14  1  0  0  0  0 
 11  9  1  6  0  0  0 
  9 18  1  0  0  0  0 
 19 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 17  1  0  0  0  0 
 16 21  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:158155

> <NAME>
Ala-Glu-Met

> <STAR>
2

> <IUPAC_NAME>
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulanylpropyl]amino]-5-oxopentanoic acid

> <FORMULA>
C13H23N3O6S

> <MASS>
349.400

> <MONOISOTOPIC_MASS>
349.13076

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H23N3O6S/c1-7(14)11(19)15-8(3-4-10(17)18)12(20)16-9(13(21)22)5-6-23-2/h7-9H,3-6,14H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1

> <INCHIKEY>
UHMQKOBNPRAZGB-CIUDSAMLSA-N

$$$$