70616707
  CDK     0602212311

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.2815   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    0.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3 17  1  0  0  0  0 
  4 16  2  0  0  0  0 
  9  5  1  6  0  0  0 
  5 16  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 12  2  0  0  0  0 
  9 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 15  2  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 19  2  0  0  0  0 
M  END
> <ID>
CHEBI:173975

> <NAME>
N-lactoyl-Tryptophan

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-(2-hydroxypropanoylamino)-3-(1H-indol-3-yl)propanoic acid

> <FORMULA>
C14H16N2O4

> <MASS>
276.292

> <MONOISOTOPIC_MASS>
276.11101

> <CHARGE>
0

> <SMILES>
OC(=O)[C@@H](NC(=O)C(O)C)CC=1C=2C(NC1)=CC=CC2

> <INCHI>
InChI=1S/C14H16N2O4/c1-8(17)13(18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15,17H,6H2,1H3,(H,16,18)(H,19,20)/t8?,12-/m0/s1

> <INCHIKEY>
AQHJZWISLYVACJ-MYIOLCAUSA-N

$$$$