5288193
  -OEChem-10051721083D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.0112   -2.3478    0.3860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    2.3232   -0.3933 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.1312   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    0.9910    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.0145    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.0049    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    1.1502    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.1118   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.1920   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.1909    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    0.0334    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.1596    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -1.1023   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -1.1995    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619    1.1834   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.0123   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.0435    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    2.0389    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -2.0069   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.1416   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.1343    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.0517    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -1.9978   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -0.0189   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -1.1144   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$