Mrv0541 08221314182D          

 19 19  0  0  0  0            999 V2000
   -0.9129    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.5271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.9479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4698    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  CHG  2  18  -1  19   1
M  END
> <DATABASE_ID>
DBSALT000544

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FO2.Na/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;/h2-10H,1H3,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
AUAGTGKMTMVIKN-UHFFFAOYSA-M

> <FORMULA>
C15H12FNaO2

> <MOLECULAR_WEIGHT>
266.2428

> <EXACT_MASS>
266.071902508

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973660215814436

> <JCHEM_AVERAGE_POLARIZABILITY>
24.835966675065084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.943907682

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421757643734796

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
78.12980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000544

> <NAME>
Flurbiprofen sodium

> <DRUG_DRUGBANK_ID>
DB00712

> <DRUG_NAME>
Flurbiprofen

> <UNII>
M3QE6AS001

$$$$