5493675
  CDK     0602212311

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8063   -0.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -1.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    1.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    1.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 11  2  0  0  0  0 
  4 13  1  0  0  0  0 
  5 16  1  0  0  0  0 
  6 19  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 11  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 13  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 15  2  0  0  0  0 
 12 16  2  0  0  0  0 
 13 18  1  0  0  0  0 
 14 17  2  0  0  0  0 
 15 19  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
M  END
> <ID>
CHEBI:174597

> <NAME>
1,3,6-Trihydroxy-5-methoxyxanthone

> <STAR>
2

> <IUPAC_NAME>
1,3,6-trihydroxy-5-methoxyxanthen-9-one

> <FORMULA>
C14H10O6

> <MASS>
274.228

> <MONOISOTOPIC_MASS>
274.04774

> <CHARGE>
0

> <SMILES>
O1C2=C(C(=O)C=3C1=CC(O)=CC3O)C=CC(O)=C2OC

> <INCHI>
InChI=1S/C14H10O6/c1-19-14-8(16)3-2-7-12(18)11-9(17)4-6(15)5-10(11)20-13(7)14/h2-5,15-17H,1H3

> <INCHIKEY>
OIDDYVZHNYQRKQ-UHFFFAOYSA-N

$$$$