CDK     1029232204

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.6886    0.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    2.1134    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
    2.8251   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    4.2832    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 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  8 15  2  0  0  0  0 
  9 16  2  0  0  0  0 
  9 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 12 19  2  0  0  0  0 
 13 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
  7 11  1  0  0  0  0 
 15 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:205517

> <NAME>
Isofusidienol A

> <STAR>
2

> <IUPAC_NAME>
methyl 10-hydroxy-8-methyl-11-oxooxepino[4,5-b]chromene-1-carboxylate

> <FORMULA>
C16H12O6

> <MASS>
300.266

> <MONOISOTOPIC_MASS>
300.06339

> <CHARGE>
0

> <SMILES>
O=C1C=2C(C(=O)OC)=COC=CC2OC3=C1C(O)=CC(=C3)C

> <INCHI>
InChI=1S/C16H12O6/c1-8-5-10(17)14-12(6-8)22-11-3-4-21-7-9(16(19)20-2)13(11)15(14)18/h3-7,17H,1-2H3

> <INCHIKEY>
NIGWURVKGDGBRS-UHFFFAOYSA-N

$$$$