Mrv0541 06161316122D          
 
 36 39  0  0  1  0            999 V2000
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   11.7122  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233  -18.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4233  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -18.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8036  -16.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1840  -16.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1840  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -15.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.8533  -15.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0011  -18.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -17.3591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -15.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1840  -14.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -14.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8533  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -14.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -14.0964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -14.0964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4009  -13.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7 27  1  6  0  0  0
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 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00588

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(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/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=WMWTYOKRWGGJOA-CENSZEJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26021838399893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
500.184429407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31F3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.718004615666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
500.571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.483973324710846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.557201621074185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935457180970356

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
121.65029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluticasone propionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00588

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluticasone Propionate

> <SYNONYMS>
Fluticason; Fluticasona; Fluticasone; Fluticasonum

> <BRANDS>
Cutivate; Ezicas; Flixonase; Flixotide; Flonase; Flovent; Flovent HFA; FLOVENTHFA; Flunase; Nasofan; Pirinase; Seretide

> <SALTS>
Fluticasone Propionate

$$$$