Mrv1909 10151917052D          

 30 33  0  0  0  0            999 V2000
   -2.5296   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8283   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3843   -0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0181   -0.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0181    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8019   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2311   -1.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    1.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -2.8052    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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02846

> <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])CC(O)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29FO6/c1-18-5-3-11(24)7-14(18)15(25)8-13-12-4-6-20(28,17(27)10-23)19(12,2)9-16(26)21(13,18)22/h7,12-13,15-16,23,25-26,28H,3-6,8-10H2,1-2H3/t12-,13-,15?,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
JCSYMIOFBJPSQW-GYVDFPJJSA-N

> <FORMULA>
C21H29FO6

> <MOLECULAR_WEIGHT>
396.455

> <EXACT_MASS>
396.194816817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86352146836913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-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>
0.68

> <JCHEM_LOGP>
0.0879622966666663

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.466780608353067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.547527895521526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0016543298458993

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
98.44349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-01 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>
DBMET02846

> <NAME>
6β-hydroxyfluorocortisol

$$$$