10199669
  CDK     1106201351

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.3644    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3658    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0 
  1 25  1  0  0  0  0 
 13  2  1  1  0  0  0 
  3 15  2  0  0  0  0 
  4 18  2  0  0  0  0 
  5 23  1  0  0  0  0 
  6 23  2  0  0  0  0 
  7 24  2  0  0  0  0 
 12  8  1  6  0  0  0 
  8 18  1  0  0  0  0 
 14  9  1  1  0  0  0 
  9 15  1  0  0  0  0 
 16 10  1  1  0  0  0 
 11 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 17  1  0  0  0  0 
 14 23  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:161095

> <NAME>
Met-Thr-Gln

> <STAR>
2

> <IUPAC_NAME>
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

> <FORMULA>
C14H26N4O6S

> <MASS>
378.440

> <MONOISOTOPIC_MASS>
378.15731

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H26N4O6S/c1-7(19)11(18-12(21)8(15)5-6-25-2)13(22)17-9(14(23)24)3-4-10(16)20/h7-9,11,19H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1

> <INCHIKEY>
SPSSJSICDYYTQN-HJGDQZAQSA-N

$$$$