635
  Mrv1909 10241922102D          

 29 32  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  0  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
 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  2  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
M  END
> <DATABASE_ID>
DBMET02859

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
GEGKXSCVRMKKIM-ZPOLXVRWSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.418

> <EXACT_MASS>
356.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47917390983338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.2965825213333324

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910181364173166

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57711605630942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891960009185

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
98.68469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 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>
DBMET02859

> <NAME>
17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)

$$$$