5327159
  -OEChem-10051720533D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.6251   -2.3775    0.0027 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.3784    0.0023 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.0004   -1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    0.0011    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.0001    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.0003    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -0.0011   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.0008    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.2078   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    1.2081   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.0001    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -0.0011   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.0009    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -1.2083   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.2075   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.0007   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    0.0002    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0018   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.0017    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -0.0018   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0017    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -2.1491   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    2.1479   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -0.0010   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.0000   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  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 14  1  0  0  0  0
 10 15  2  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 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$