Mrv1718009011819502D          

 33 36  0  0  0  0            999 V2000
   -1.0900   -1.3902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -3.0411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    2.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -2.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    1.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    3.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.9794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0900   -0.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3396   -0.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3396    0.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8009   -0.9794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0900    0.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0584    0.6714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3712    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    0.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0900   -2.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5197   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -1.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 20  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  1  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  1  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  6  0  0  0
 21 26  2  0  0  0  0
 23 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14652

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
ARPLCFGLEYFDCN-CDACMRRYSA-N

> <FORMULA>
C24H30ClFO5

> <MOLECULAR_WEIGHT>
452.95

> <EXACT_MASS>
452.1765799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15541562392019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-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>
3.25

> <JCHEM_LOGP>
2.9159472719999986

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0052058294855

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.827569177821708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2959354725531798

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
114.88789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clocortolone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14652

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clocortolone acetate

> <SYNONYMS>
Clocortolone acetate

$$$$