Mrv1909 02212020062D          

 32 35  0  0  0  0            999 V2000
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   -2.4545   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7532    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3506    0.0619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0932    0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0932    0.8870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.8870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8357   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8357    1.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1558   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.7631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.3720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    2.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    2.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
  7 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 17 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13867

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[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/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
MGNNYOODZCAHBA-GQKYHHCASA-N

> <FORMULA>
C22H27F3O4S

> <MOLECULAR_WEIGHT>
444.51

> <EXACT_MASS>
444.158215012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.7389951450138005e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.323520589363945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-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>
2.69

> <JCHEM_LOGP>
2.5763433583333337

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.627931222108565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188480336705123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935268939345966

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
107.87189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nasonex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13867

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Fluticasone

> <SYNONYMS>
Fluticason; Fluticasona; Fluticasone; Fluticasonum

$$$$