CDK     1028232203

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.7144    0.0000    0.0000 Cl  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 C   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    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
    0.7144   -1.6500    0.0000 O   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
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   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
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  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 
  6 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 10 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:201052

> <NAME>
3',8-dichlorogenistein

> <STAR>
2

> <IUPAC_NAME>
8-chloro-3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one

> <FORMULA>
C15H8Cl2O5

> <MASS>
339.120

> <MONOISOTOPIC_MASS>
337.97488

> <CHARGE>
0

> <SMILES>
ClC1=C2OC=C(C3=CC(Cl)=C(O)C=C3)C(C2=C(O)C=C1O)=O

> <INCHI>
InChI=1S/C15H8Cl2O5/c16-8-3-6(1-2-9(8)18)7-5-22-15-12(14(7)21)10(19)4-11(20)13(15)17/h1-5,18-20H

> <INCHIKEY>
DMNUOBBERBKDJU-UHFFFAOYSA-N

$$$$