Mrv1652312081619462D          

 19 19  0  0  0  0            999 V2000
   -1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    7.2402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2501    7.6527    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  18  -1  19   1
M  END
> <DATABASE_ID>
DBSALT001264

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C([O-])=O)C1=CC=C(CC2CCCC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
WORCCYVLMMTGFR-UHFFFAOYSA-M

> <FORMULA>
C15H17NaO3

> <MOLECULAR_WEIGHT>
268.288

> <EXACT_MASS>
268.10753869

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.653158017833476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.345719083333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.191381188684435

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417205982947168

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
79.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001264

> <NAME>
Loxoprofen sodium

> <DRUG_DRUGBANK_ID>
DB09212

> <DRUG_NAME>
Loxoprofen

> <CAS_NUMBER>
80382-23-6

> <UNII>
NDC2M7399S

$$$$