ISISHOST03240423252D 1   1.00000     0.00000  9414

 20 22  0     0  0            999 V2000
   -0.8241    0.1931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8276   -0.6379    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1034    0.6034    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5379    0.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1103   -1.0517    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5379   -1.0517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6103    0.1862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    1.4345    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2586    0.1931    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5379    1.4379    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6034   -0.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1103   -1.8828    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2586   -0.6379    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3310    0.5931    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2552    1.8517    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3172   -1.0586    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0448    0.1724    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0379   -0.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7655    0.5828    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7586   -0.2379    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 14 17  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 17 20  1  0     0  0
  7 11  2  0     0  0
  9 13  1  0     0  0
 17 18  1  0     0  0
M  END
> <ID>
CHEBI:2336

> <NAME>
9-Methoxy-alpha-lapachone

> <STAR>
2

> <SYNONYM>
9-Methoxy-alpha-lapachone

> <FORMULA>
C16H16O4

> <MASS>
272.296

> <MONOISOTOPIC_MASS>
272.10486

> <CHARGE>
0

> <SMILES>
COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12

> <INCHI>
InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3

> <INCHIKEY>
PZZDIQYEWIHAEX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
35241-80-6

> <KEGG_COMPOUND_ACCESSION>
C10372

> <KNAPSACK_ACCESSION>
C00002841

$$$$