5898
  CDK     1106202311

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8305    1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3 13  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:166544

> <NAME>
Adrenochrome

> <STAR>
2

> <IUPAC_NAME>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <FORMULA>
C9H9NO3

> <MASS>
179.175

> <MONOISOTOPIC_MASS>
179.05824

> <CHARGE>
0

> <SMILES>
OC1CN(C=2C1=CC(=O)C(=O)C2)C

> <INCHI>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3

> <INCHIKEY>
RPHLQSHHTJORHI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
54-06-8

> <CHEMIDPLUS>
54-06-8

$$$$