FBC
  Mrv0541 02241213372D          

 17 18  0  0  0  0            999 V2000
    1.5496    2.4387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.0363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07753

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VCEFNMHMLWBFNV-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>
-0.9988782071258117

> <JCHEM_AVERAGE_POLARIZABILITY>
21.544382863657283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',5'-difluoro-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.5634579586666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050400138894661

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.88320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

$$$$