Mrv1718012261816392D          

 35 39  0  0  0  0            999 V2000
   -1.4573   -0.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4573   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142   -0.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7216   -1.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    0.5093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -0.3395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4856   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4856    0.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7872    0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -1.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.8297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  1 23  1  1  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
 21  6  2  0  0  0  0
 11  7  1  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  6  0  0  0
 10  8  1  0  0  0  0
 13  8  1  0  0  0  0
  8 26  1  1  0  0  0
 10  9  1  0  0  0  0
  9 22  1  6  0  0  0
 12 11  1  0  0  0  0
 11 25  1  1  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 27  1  6  0  0  0
 17 14  1  0  0  0  0
 14 28  1  1  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 16  1  0  0  0  0
 16 35  1  1  0  0  0
 20 17  1  0  0  0  0
 17 29  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  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>
XSFJVAJPIHIPKU-XWCQMRHXSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.4977

> <EXACT_MASS>
434.210466929

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66924380048613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.732601647064502

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.730664316530813

> <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>
(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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00180

> <SECONDARY_ACCESSION_NUMBERS>
APRD00976

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flunisolide

> <SYNONYMS>
Flunisolida; Flunisolide; Flunisolide anhydrous; Flunisolidum

> <PRODUCTS>
Aerobid; Aerobid-M; Aerospan; Apo-flunisolide Nasal Spray; Bronalide Inhal 250mcg/aem; Flunisolide; Nasarel; Novo-flunisolide; PMS-flunisolide; Ratio-flunisolide; Rhinalar; Rhinalar Nasal Mist

> <INTERNATIONAL_BRANDS>
Bronalide; Nasalide; Syntaris

> <SALTS>
Flunisolide hemihydrate

$$$$