635
  Mrv1909 10241922162D          

 30 33  0  0  1  0            999 V2000
    6.6255    1.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686    1.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0986   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3843   -0.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6698   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8791    0.7513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8791   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3975   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -2.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9125   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02863

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,22,24,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
RBABUXAIODUPQG-ZPSUVKRCSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.988077644840565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1,5-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.4276931109999989

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822183063336185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.572841634261632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.003000866756218

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
99.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02863

> <NAME>
6α-hydroxy-prednisone (M-XIII)

$$$$