Mrv1909 11291917582D          

 30 33  0  0  0  0            999 V2000
   -0.4012   -0.1718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2974   -0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0968   -0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4012    0.6155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100   -1.0390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.1718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2974   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7748   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8043   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.2407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100   -2.6494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  0  0  0  0
 15 21  1  6  0  0  0
 16 22  1  0  0  0  0
 18 23  1  1  0  0  0
 20 24  1  6  0  0  0
 22 25  2  0  0  0  0
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 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 15  1  0  0  0  0
 11 13  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
  2 29  1  1  0  0  0
  6 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB09095

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
OGPWIDANBSLJPC-RFPWEZLHSA-N

> <FORMULA>
C22H28F2O4

> <MOLECULAR_WEIGHT>
394.459

> <EXACT_MASS>
394.195565708

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.200831929970484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.011321779666665

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.009788198789298

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.418263447906684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295502644315541

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.99329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-ornithinium(1+) (+)-aspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09095

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Difluocortolone

> <SYNONYMS>
Diflucortolona; Diflucortolone; Diflucortolonum

> <PRODUCTS>
Nerisalic Oily Cream; Nerisone Cream; Nerisone Oily Cream; Nerisone Ointment

> <SALTS>
Difluocortolone valerate

$$$$