CDK     1030232203

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.2870   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4751    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    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 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 10 17  2  0  0  0  0 
 11 18  1  0  0  0  0 
 12 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  7 12  1  0  0  0  0 
 11 17  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:225917

> <NAME>
Isofuranonaphthoquinone E

> <STAR>
2

> <IUPAC_NAME>
5,7,8-trihydroxy-6-methoxy-1-methylbenzo[][2]benzouran-4,9-dione

> <FORMULA>
C14H10O7

> <MASS>
290.227

> <MONOISOTOPIC_MASS>
290.04265

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O)C(O)=C(OC)C(=C2C(=O)C=3C1=C(OC3)C)O

> <INCHI>
InChI=1S/C14H10O7/c1-4-6-5(3-21-4)9(15)7-8(10(6)16)11(17)13(19)14(20-2)12(7)18/h3,17-19H,1-2H3

> <INCHIKEY>
PIHXYYPPGZULGB-UHFFFAOYSA-N

$$$$