Mrv1909 10241921252D          

 29 32  0  0  0  0            999 V2000
    2.1785   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  0  0  0  0
  7 26  1  1  0  0  0
 25 27  1  6  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02849

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/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/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
LCOVYWIXMAJCDS-LCGKLAOVSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75686257895993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.6578137499999994

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.219754600333342

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98949877917181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851064100596677

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.25999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-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>
DBMET02849

> <NAME>
20α-dihydro-prednisolone (M-III)

> <UNII>
6R8UWB66L3

$$$$