137185905
  CDK     0602212311

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8495    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3 10  2  0  0  0  0 
  4 11  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 12  2  0  0  0  0 
  6 13  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 12 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 14 21  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 19 20  2  0  0  0  0 
M  END
> <ID>
CHEBI:174665

> <NAME>
3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one

> <STAR>
2

> <IUPAC_NAME>
3-hydroxy-2-(4-methylbenzoyl)chromen-4-one

> <FORMULA>
C17H12O4

> <MASS>
280.279

> <MONOISOTOPIC_MASS>
280.07356

> <CHARGE>
0

> <SMILES>
O1C=2C(C(=O)C(O)=C1C(=O)C3=CC=C(C=C3)C)=CC=CC2

> <INCHI>
InChI=1S/C17H12O4/c1-10-6-8-11(9-7-10)14(18)17-16(20)15(19)12-4-2-3-5-13(12)21-17/h2-9,20H,1H3

> <INCHIKEY>
IZGJHVUQSWAPEG-UHFFFAOYSA-N

$$$$