Mrv1718009031810352D          

 37 41  0  0  0  0            999 V2000
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    1.9628    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    0.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    2.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -2.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7118    0.2480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0431   -1.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4596    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7549   -0.5860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9628   -0.1689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4596   -1.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4596   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    0.2480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0431    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -2.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1714   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -1.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
 12  2  1  6  0  0  0
  2 22  1  0  0  0  0
 14  3  1  6  0  0  0
  3 22  1  0  0  0  0
 17  4  1  1  0  0  0
  5 20  2  0  0  0  0
  6 28  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  2  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  6  0  0  0
 10 12  1  0  0  0  0
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 10 23  1  1  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  6  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  1  0  0  0
 17 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 25 29  2  0  0  0  0
 27 32  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14662

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25-,26+/m0/s1

> <INCHI_KEY>
WEGNFRKBIKYVLC-XTLNBZDDSA-N

> <FORMULA>
C26H33FO7

> <MOLECULAR_WEIGHT>
476.541

> <EXACT_MASS>
476.221031566

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96061758974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.0019170503333337

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.183268251953177

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.624221942038908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515426302454614

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
121.03670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14662

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flunisolide acetate

> <SYNONYMS>
Flunisolide 21-acetate; Flunisolide acetate

$$$$