18724158
  CDK     1019221600

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7934    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  2  7  2  0  0  0  0 
  3 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:193737

> <NAME>
3-hydroxy-4-(4-hydroxyphenyl)butan-2-one

> <STAR>
2

> <IUPAC_NAME>
3-hydroxy-4-(4-hydroxyphenyl)butan-2-one

> <FORMULA>
C10H12O3

> <MASS>
180.203

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
OC(CC1=CC=C(O)C=C1)C(=O)C

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

> <INCHIKEY>
GAIOEEDYZHKHNI-UHFFFAOYSA-N

$$$$