Mrv0541 09041214292D          

 30 33  0  0  1  0            999 V2000
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    8.3346   -5.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6399   -5.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11750

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
FCSHDIVRCWTZOX-DVTGEIKXSA-N

> <FORMULA>
C22H28ClFO4

> <MOLECULAR_WEIGHT>
410.907

> <EXACT_MASS>
410.166015296

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.58899267935588e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.950796661621446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0361615356666674

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.674168638293489

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473650057139244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393376791778963

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.54389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11750

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Clobetasol

> <SYNONYMS>
Clobetasol

$$$$