TEMP_2
  CDK     0528202301

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4393    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.0258    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 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  6  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:151025

> <NAME>
(S)-Isopropyl lactate

> <STAR>
2

> <IUPAC_NAME>
propan-2-yl (2S)-2-hydroxypropanoate

> <FORMULA>
C6H12O3

> <MASS>
132.159

> <MONOISOTOPIC_MASS>
132.07864

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1

> <INCHIKEY>
KIWATKANDHUUOB-YFKPBYRVSA-N

$$$$