Mrv1718003221812482D          

 30 33  0  0  0  0            999 V2000
   -1.1089   -0.3275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0410    0.8953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1089   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    1.1428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3955    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3178   -0.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0312    0.0753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3130   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -1.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -2.3901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    1.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    1.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -0.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -0.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 18  2  0  0  0  0
  4 21  1  6  0  0  0
  1 22  1  1  0  0  0
  2 23  1  1  0  0  0
 12 24  1  6  0  0  0
 10 25  1  1  0  0  0
 26 14  1  0  0  0  0
 27 26  1  0  0  0  0
  7 28  1  6  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
 18 17  1  0  0  0  0
  6 11  1  0  0  0  0
  7  2  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09378

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(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/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
MYYIMZRZXIQBGI-HVIRSNARSA-N

> <FORMULA>
C21H27FO5

> <MOLECULAR_WEIGHT>
378.44

> <EXACT_MASS>
378.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89554211691467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9332706313333325

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.84852012862607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58492519360551

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851470912906878

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluprednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09378

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluprednisolone

> <SYNONYMS>
6alpha-Fluoroprednisolone; Fluprednisolone; Fluprednisolonum

> <INTERNATIONAL_BRANDS>
Alphadrol

$$$$