2782689
  -OEChem-10051720563D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.5591    0.0197    0.0053 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    1.1723    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.0377   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.0134   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.0053   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.1637    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.1992   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.0306   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.1478   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.1501    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    1.1551    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.2079   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    1.1562   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -1.1417    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.0115    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.0403   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.1033    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -2.1328   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    2.0525   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.0607    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.0897    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.1408   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    2.0514   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -2.0303    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    1.1240    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXWNTLBMNCXRQN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$