Mrv0541 09131211482D          

 18 19  0  0  0  0            999 V2000
   -4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  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
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/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)

> <INCHI_KEY>
YMBXTVYHTMGZDW-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984486602261649

> <JCHEM_AVERAGE_POLARIZABILITY>
27.077965064695736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.345719083333334

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.191381188684435

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417205982947169

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
68.79899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loxoprofen

> <SYNONYMS>
Loxoprofen; Loxoprofene; Loxoprofeno; Loxoprofenum

> <INTERNATIONAL_BRANDS>
Loxomac; Loxonin; Oxeno

> <SALTS>
Loxoprofen sodium

$$$$