Mrv1902 03031916482D          

 32 35  0  0  0  0            999 V2000
   -3.2576   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -1.1501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8317   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3974   -1.1597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184   -0.7504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1025   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9700   -2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  7  9  1  0  0  0  0
  2 17  2  0  0  0  0
  8  9  1  0  0  0  0
  5 18  2  0  0  0  0
  4  3  1  0  0  0  0
  4 19  1  1  0  0  0
  4  5  1  0  0  0  0
  8 20  1  6  0  0  0
  1  2  1  0  0  0  0
 11 21  2  0  0  0  0
  9 22  1  1  0  0  0
  8 11  1  0  0  0  0
 12 23  1  1  0  0  0
  9 13  1  0  0  0  0
 13 24  1  6  0  0  0
 12 10  1  0  0  0  0
 16 25  1  1  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 25 27  2  0  0  0  0
  1  3  1  0  0  0  0
 26 28  1  0  0  0  0
  2 18  1  0  0  0  0
 28 29  1  0  0  0  0
  4  8  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
 29 31  2  0  0  0  0
  6  7  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01380

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
ITRJWOMZKQRYTA-RFZYENFJSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05616905832767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1018060986666662

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24293731906052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.603615788601818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8467963535445686

> <JCHEM_POLAR_SURFACE_AREA>
97.73999999999998

> <JCHEM_REFRACTIVITY>
105.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortisone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01380

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cortisone acetate

> <SYNONYMS>
Cortisone 21-acetate; Cortisone acetate; Cortone acetate

> <PRODUCTS>
Cortisone Acetate; Cortone Sus 50mg/ml; Cortone Tab 25mg; Cortone Tab 5mg

> <INTERNATIONAL_BRANDS>
Cortisyl

$$$$