Mrv1909 10151916582D          

 29 32  0  0  0  0            999 V2000
   -2.5298   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8284   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3844   -0.3300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0182   -0.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0182    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3168    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8020   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2313   -1.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.1551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  9 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  5 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02845

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H31FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-17,23,25-27H,3-8,10-11H2,1-2H3/t14-,15-,16-,17?,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
OZNKFRYTXQHXQL-HLIYDUBCSA-N

> <FORMULA>
C21H31FO5

> <MOLECULAR_WEIGHT>
382.472

> <EXACT_MASS>
382.215552261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61409809384905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aS,9bR,10S,11aS)-1-(1,2-dihydroxyethyl)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7035971893333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655744551672331

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.908508220626445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765284736860664

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
97.69469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aS,9bR,10S,11aS)-1-(1,2-dihydroxyethyl)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02845

> <NAME>
20β-dihydrofluorocortisol

$$$$