4FC
  Mrv0541 02241213122D          

 16 17  0  0  0  0            999 V2000
    1.4214    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.6961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07108

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)

> <INCHI_KEY>
LXWNTLBMNCXRQN-UHFFFAOYSA-N

> <FORMULA>
C13H9FO2

> <MOLECULAR_WEIGHT>
216.2078

> <EXACT_MASS>
216.058657737

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988093811862441

> <JCHEM_AVERAGE_POLARIZABILITY>
21.432460255967502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-fluoro-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4207560223333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076290128092021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.66680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID

$$$$