CDK     1030232202

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7144    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
   -0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   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
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    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
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    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
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 O   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  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:218578

> <NAME>
4,6-dihydroxy-3,7-dimethylcoumarin

> <STAR>
2

> <IUPAC_NAME>
4,6-dihydroxy-3,7-dimethylchromen-2-one

> <FORMULA>
C11H10O4

> <MASS>
206.197

> <MONOISOTOPIC_MASS>
206.05791

> <CHARGE>
0

> <SMILES>
O=C1OC2=C(C=C(O)C(=C2)C)C(=C1C)O

> <INCHI>
InChI=1S/C11H10O4/c1-5-3-9-7(4-8(5)12)10(13)6(2)11(14)15-9/h3-4,12-13H,1-2H3

> <INCHIKEY>
ZJTMROMSCIWWOV-UHFFFAOYSA-N

$$$$