Mrv1572001251621152D          

 31 34  0  0  0  0            999 V2000
   -2.5358   -0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8214    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3220   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3924    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0364    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0364    0.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3220    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8211   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8211    1.1587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2502   -1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.7462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    1.9836    0.0000 O   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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
  9 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
 17 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00663

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[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/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
WXURHACBFYSXBI-GQKYHHCASA-N

> <FORMULA>
C22H28F2O5

> <MOLECULAR_WEIGHT>
410.458

> <EXACT_MASS>
410.190480328

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24791429111008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.3418503866666678

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.427039727833684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418192099162177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673881957

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.31629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00663

> <SECONDARY_ACCESSION_NUMBERS>
APRD00975

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Flumethasone

> <SYNONYMS>
6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione; Flumetasona; Flumétasone; Flumetasone; Flumetasonum; Flumethasone

> <PRODUCTS>
Locacorten .03%; Locacorten Vioform; Locacorten Vioform Eardrops; Locasalen; PMS-flumethasone-clioquinol

> <INTERNATIONAL_BRANDS>
Cerson; Locacorten; Locorten; Testohgen

> <SALTS>
Flumethasone acetate; Flumethasone pivalate

$$$$