Mrv1572004041622402D          

 19 19  0  0  0  0            999 V2000
   -0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5062    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
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  CHG  2  17  -1  19   1
M  END
> <DATABASE_ID>
DBSALT001848

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C([O-])=O)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3.Na/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2-11H,1H3,(H,16,17);/q;+1/p-1

> <INCHI_KEY>
WVKIYGXHDKTNFO-UHFFFAOYSA-M

> <FORMULA>
C15H13NaO3

> <MOLECULAR_WEIGHT>
264.256

> <EXACT_MASS>
264.07623856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.936248648002717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(3-phenoxyphenyl)propanoate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.6542675666666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958974418018876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6911234488653046

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
79.01800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium fenoprofen(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001848

> <NAME>
Fenoprofen sodium

> <DRUG_DRUGBANK_ID>
DB00573

> <DRUG_NAME>
Fenoprofen

> <CAS_NUMBER>
34691-31-1

> <UNII>
869607J16Q

$$$$