CDK     1028232200

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.4304    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  1  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:197756

> <NAME>
(2S)-5-acetamidopentyl 2-hydroxypropanoate

> <STAR>
2

> <IUPAC_NAME>
5-acetamidopentyl (2S)-2-hydroxypropanoate

> <FORMULA>
C10H19NO4

> <MASS>
217.265

> <MONOISOTOPIC_MASS>
217.13141

> <CHARGE>
0

> <SMILES>
O=C(OCCCCCNC(=O)C)[C@@H](O)C

> <INCHI>
InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1

> <INCHIKEY>
OWGSCFXHUSTPCK-QMMMGPOBSA-N

$$$$