9816556
  CDK     1106201349

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.7025   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    0.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9287    0.7432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0 
  2 13  2  0  0  0  0 
  3 18  1  0  0  0  0 
  4 18  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 13  1  0  0  0  0 
  6 12  1  0  0  0  0 
 15  6  1  6  0  0  0 
 14  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  8 12  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:158444

> <NAME>
Ala-Pro-Ala

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

> <FORMULA>
C11H19N3O4

> <MASS>
257.290

> <MONOISOTOPIC_MASS>
257.13756

> <CHARGE>
0

> <SMILES>
O=C(N[C@@H](C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)C

> <INCHI>
InChI=1S/C11H19N3O4/c1-6(12)10(16)14-5-3-4-8(14)9(15)13-7(2)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,15)(H,17,18)/t6-,7-,8-/m0/s1

> <INCHIKEY>
IPZQNYYAYVRKKK-FXQIFTODSA-N

$$$$