Mrv1718009021823032D          

 34 37  0  0  0  0            999 V2000
   -1.8264   -0.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3303    0.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8264   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.3449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1172    0.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3983   -0.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1123   -0.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5405   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5933    0.0534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1026   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.9867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5405   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    1.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -2.8078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.1610    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  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  2  0  0  0  0
 16  5  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 22  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 18  2  0  0  0  0
  5 25  1  6  0  0  0
  1 26  1  1  0  0  0
  2 27  1  1  0  0  0
 14 28  1  6  0  0  0
 10 29  1  1  0  0  0
 11 30  1  6  0  0  0
 31 19  1  0  0  0  0
  6 32  1  1  0  0  0
  4 33  1  6  0  0  0
  7 34  1  6  0  0  0
 13 14  1  0  0  0  0
 18 15  1  0  0  0  0
  4  2  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14657

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
HYRKAAMZBDSJFJ-LFDBJOOHSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.962064880021934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-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>
1.98

> <JCHEM_LOGP>
1.7393688679999983

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.687120374587192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.468684950994945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514777022862523

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.93979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alondra

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14657

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001420

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paramethasone acetate

> <SYNONYMS>
Haldrone; Paramethasone 21-acetate; Paramethasone acetate

$$$$