Mrv1718009011814222D          

 30 33  0  0  0  0            999 V2000
    1.1657    0.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2465   -0.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9619   -0.8461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -0.3652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9268    0.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4444   -0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4078    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    2.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -1.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
  5 14  1  1  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  2  0  0  0  0
  2 20  1  6  0  0  0
 21 14  2  0  0  0  0
 22 17  2  0  0  0  0
  5 23  1  6  0  0  0
  1 24  1  1  0  0  0
  9 25  1  1  0  0  0
  3 26  1  1  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
  6 29  1  1  0  0  0
  4 30  1  6  0  0  0
 11  7  1  0  0  0  0
  2  6  1  0  0  0  0
  8 18  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08970

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
YVHXHNGGPURVOS-SBTDHBFYSA-N

> <FORMULA>
C22H27FO5

> <MOLECULAR_WEIGHT>
390.4452

> <EXACT_MASS>
390.184252179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31962571681454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.4118775986666672

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.46031330266604

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.108982576347708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3347174990174704

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.19339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluprednidene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluprednidene

> <SYNONYMS>
Fluprednidene

$$$$