25323869
  CDK     1019211605

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7 10  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 11  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:182458

> <NAME>
1-[4-Hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one

> <STAR>
2

> <IUPAC_NAME>
1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone

> <FORMULA>
C10H12O3

> <MASS>
180.203

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
OC1=C(CCO)C=C(C=C1)C(=O)C

> <INCHI>
InChI=1S/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3

> <INCHIKEY>
KLCSKEIAIWQUEE-UHFFFAOYSA-N

$$$$