CDK     1030232202

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3403    2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    2.6581    0.0000 O   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
    0.1681    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    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
   -0.2967    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
   -1.1194    1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    0.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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
   -1.5841    1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    4.1447    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  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 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
 10 15  2  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
  8 10  1  0  0  0  0 
 12 17  1  0  0  0  0 
 14 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:217644

> <NAME>
Alternaphenol B

> <STAR>
2

> <IUPAC_NAME>
1,10-dihydroxy-3-methylbenzo[c][1]benzoxepine-6,11-dione

> <FORMULA>
C15H10O5

> <MASS>
270.240

> <MONOISOTOPIC_MASS>
270.05282

> <CHARGE>
0

> <SMILES>
O=C1OC2=C(C(O)=CC(=C2)C)C(C3=C1C=CC=C3O)=O

> <INCHI>
InChI=1S/C15H10O5/c1-7-5-10(17)13-11(6-7)20-15(19)8-3-2-4-9(16)12(8)14(13)18/h2-6,16-17H,1H3

> <INCHIKEY>
GXBVJTTXZBEHQB-UHFFFAOYSA-N

$$$$