26C
  Mrv0541 02241213052D          

 17 18  0  0  0  0            999 V2000
    0.6491    2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.8353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.8353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06935

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)

> <INCHI_KEY>
CWWIIKLXUPZDOG-UHFFFAOYSA-N

> <FORMULA>
C13H8F2O2

> <MOLECULAR_WEIGHT>
234.1982

> <EXACT_MASS>
234.04923591

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991708397745573

> <JCHEM_AVERAGE_POLARIZABILITY>
21.487339590726265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',6'-difluoro-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5634579586666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.918998710033978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.88320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

$$$$