32 35  0  0  1  0  0  0  0  0999 V2000
   21.6356  -16.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6356  -17.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8165  -18.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9976  -17.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9976  -16.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8165  -15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1785  -18.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3594  -17.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3594  -16.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1785  -15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5405  -15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5405  -14.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3594  -13.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1785  -14.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9024  -15.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9024  -14.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7214  -13.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9976  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3594  -14.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5405  -12.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7214  -11.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4546  -18.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9995  -13.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9064  -11.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5444  -11.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1785  -16.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5405  -16.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9024  -12.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0728  -11.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2283  -11.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3892  -11.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2285   -9.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 12 17  1  0     0  0
  5 18  1  1     0  0
  9 19  1  1     0  0
 12 20  1  1     0  0
 17 21  1  1     0  0
  2 22  2  0     0  0
 14 23  2  0     0  0
 21 24  1  0     0  0
 21 25  2  0     0  0
 10 26  1  6     0  0
 11 27  1  6     0  0
 17 28  1  6     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 30 32  2  0     0  0
M  END
> <ID>
CHEBI:3897

> <NAME>
Cortisone acetate

> <STAR>
2

> <SYNONYM>
irisone acetate; cortone acetate; Cortisyl; Cortisone acetate; adrenalex

> <FORMULA>
C23H30O6

> <MASS>
402.482

> <MONOISOTOPIC_MASS>
402.20424

> <CHARGE>
0

> <SMILES>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <INCHI>
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

> <INCHIKEY>
ITRJWOMZKQRYTA-RFZYENFJSA-N

> <CAS_REGISTRY_NUMBER>
50-04-4

> <KEGG_COMPOUND_ACCESSION>
C08173

> <KEGG_DRUG_ACCESSION>
D00973

$$$$