CDK     1029232203

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1434   -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   -1.2375    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
    3.5724   -1.6500    0.0000 O   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
    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
    3.5724    0.0000    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    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
    0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    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  2  0  0  0  0 
  4  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
  9 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 17 21  2  0  0  0  0 
 19 22  2  0  0  0  0 
  7 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:204598

> <NAME>
4-methoxy-3,6-diphenylcyclohexa-3,5-diene-1,2-dione

> <STAR>
2

> <IUPAC_NAME>
4-methoxy-3,6-diphenylcyclohexa-3,5-diene-1,2-dione

> <FORMULA>
C19H14O3

> <MASS>
290.318

> <MONOISOTOPIC_MASS>
290.09429

> <CHARGE>
0

> <SMILES>
O=C1C(=O)C(C2=CC=CC=C2)=CC(=C1C3=CC=CC=C3)OC

> <INCHI>
InChI=1S/C19H14O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12H,1H3

> <INCHIKEY>
XMLCMVMUHPGOOQ-UHFFFAOYSA-N

$$$$