145455557
  CDK     1106201352

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.9369    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3658    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  2  0  0  0  0 
  4 20  2  0  0  0  0 
  5 25  1  0  0  0  0 
  6 25  2  0  0  0  0 
 12  7  1  6  0  0  0 
  7 15  1  0  0  0  0 
 11  8  1  6  0  0  0 
  8 21  1  0  0  0  0 
 19  9  1  1  0  0  0 
 10 12  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 16  1  6  0  0  0 
 11 13  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 20  1  0  0  0  0 
 13 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 22  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:163388

> <NAME>
Glu-Val-Ile

> <STAR>
2

> <IUPAC_NAME>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

> <FORMULA>
C16H29N3O6

> <MASS>
359.423

> <MONOISOTOPIC_MASS>
359.20564

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C16H29N3O6/c1-5-9(4)13(16(24)25)19-15(23)12(8(2)3)18-14(22)10(17)6-7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t9-,10-,12-,13-/m0/s1

> <INCHIKEY>
FGGKGJHCVMYGCD-UKJIMTQDSA-N

$$$$