Mrv1718009151814552D          

 20 22  0  0  0  0            999 V2000
   -0.5532   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
  2  5  2  0  0  0  0
 12 14  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06499

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=CC2=C1OC=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <INCHI_KEY>
ODZUWQAFWMLWCF-UHFFFAOYSA-N

> <FORMULA>
C17H14O3

> <MOLECULAR_WEIGHT>
266.296

> <EXACT_MASS>
266.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5370156345501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenyl-1-benzofuran-7-yl)propanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.9603291463333328

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0300740038370275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9012041753391493

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
75.91740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furaprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06499

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Furaprofen

> <SYNONYMS>
alpha-Methyl-3-phenyl-7-benzofuranacetic acid; Furaprofen; Furaprofeno; Furaprofenum

$$$$