Mrv1909 08212016342D          

 30 33  0  0  0  0            999 V2000
    1.0688    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0688    0.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3563    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4940    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3584    0.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3584    0.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3563   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    2.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3584   -1.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2106    2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.4868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  6  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  1  0  0  0
  9  7  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  6  0  0  0
 11 10  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 29  1  6  0  0  0
 18 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  6  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08971

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1

> <INCHI_KEY>
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.182339367466701e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1356716363557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-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>
2.09

> <JCHEM_LOGP>
1.9677148506666664

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174145968482895

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84259641743626

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23280733669670658

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.46529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08971

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Fluocortolone

> <SYNONYMS>
Fluocortolona; Fluocortolone

$$$$