Mrv1909 01202020492D          

 34 37  0  0  0  0            999 V2000
    1.8940   -0.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1094   -0.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789   -0.6784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8317    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.0909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3871    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -1.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2854   -0.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2854   -1.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3871   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2833   -1.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.6695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0078   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -3.4376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.6240    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  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 28  1  0  0  0  0
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 12 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 32  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6  8  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
  6 27  1  6  0  0  0
 28 30  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 12 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001651

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[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/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1

> <INCHI_KEY>
ISSQQUKLQJHHOR-OSNGSNEUSA-N

> <FORMULA>
C24H30F2O6

> <MOLECULAR_WEIGHT>
452.495

> <EXACT_MASS>
452.201045012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.889912513663617e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0152158416505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7829757969999989

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.639736301905799

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.440291608578207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935068661144263

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.46779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001651

> <NAME>
Flumethasone acetate

> <DRUG_DRUGBANK_ID>
DB00663

> <DRUG_NAME>
Flumethasone

> <CAS_NUMBER>
2823-42-9

> <UNII>
HB84ATQ00X

$$$$