BP4
  Mrv0541 02241213272D          

 16 17  0  0  0  0            999 V2000
    0.2745   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07477

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

> <INCHI_KEY>
QRZAKQDHEVVFRX-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9948542247766801

> <JCHEM_AVERAGE_POLARIZABILITY>
23.128598365241267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-4-yl}acetic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.258219467333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713691362956021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Felbinac

> <SYNONYMS>
Felbinac

$$$$