547
  Mrv0541 02231214462D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -0.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8800    0.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 14  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  6  0  0  0
 15 19  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00547

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](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/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
VWVSBHGCDBMOOT-IIEHVVJPSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.480005396573591e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
40.116652950421354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3510410726666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069565338786505

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44020708325941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295502644300164

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.16989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00547

> <SECONDARY_ACCESSION_NUMBERS>
APRD00910

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desoximetasone

> <SYNONYMS>
(11β,16α)-9-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione; 9alpha-fluoro-16alpha-methyl-delta(1)-corticosterone; Deoxymethasone; Desoximetason; Desoximetasona; Désoximétasone; Desoximetasone; Desoximetasonum; Desoxymethasone

> <PRODUCTS>
Desoxi Cream 0.05%; Desoxi Cream 0.25%; Desoxi Gel 0.05%; Desoximetasone; Desoximetasone 0.05% / Hydroquinone 6% / Tretinoin 0.05%; Desoximetasone 0.05% / Niacinamide 4%; Desoximetasone Oint 0.05%; Topicort; Topicort 0.25%; Topicort Crm 2.5mg/gm; Topicort Gel 0.05%; Topicort Mild .05%; Topicort Mild Cream 0.5mg/gm; Topicort Ointment 2.5mg/gm

> <INTERNATIONAL_BRANDS>
Esperson; Flubason; Topicort LP; Topisolon

$$$$