Marvin  05281313332D          

 14 13  0  0  1  0            999 V2000
   10.6036   -6.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326   -6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326   -5.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -6.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7470   -6.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -6.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -7.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -6.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8904   -6.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -5.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1760   -4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -7.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  1  1  6  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  1  0  0  0
  4 14  1  0  0  0  0
M  END
> <ID>
CHEBI:73805

> <NAME>
Ala-Ile

> <DEFINITION>
A dipeptide formed from L-alanyl and L-isoleucine residues.

> <STAR>
3

> <SYNONYM>
L-Ala-L-Ile; alanylisoleucine; AI

> <IUPAC_NAME>
L-alanyl-L-isoleucine

> <FORMULA>
C9H18N2O3

> <MASS>
202.25080

> <MONOISOTOPIC_MASS>
202.13174

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1

> <INCHIKEY>
ZSOICJZJSRWNHX-ACZMJKKPSA-N

> <REAXYS_REGISTRY_NUMBER>
3606306

$$$$