82153
  Mrv0541 02231214302D          

 35 39  0  0  1  0            999 V2000
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 16  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00180

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8827770842984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.210466929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31FO6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5607916399999988

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
434.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735839924715098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72674558190128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515426282134735

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.8852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunisolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00180

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flunisolide

> <BRANDS>
AeroBid; Aerospan; Bronalide; Nasalide; Nasarel; Rhinalar; Syntaris

$$$$