861
  Mrv0541 02231215032D          

 18 19  0  0  0  0            999 V2000
    5.6655    0.5404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00861

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
HUPFGZXOMWLGNK-UHFFFAOYSA-N

> <FORMULA>
C13H8F2O3

> <MOLECULAR_WEIGHT>
250.1976

> <EXACT_MASS>
250.044150532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999530707222004

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2887580651843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.9098926369999996

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.677467474224828

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.690490099742292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306963933716663

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.86410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00861

> <SECONDARY_ACCESSION_NUMBERS>
APRD00922; DB06895

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Diflunisal

> <SYNONYMS>
2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid; 2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid; 5-(2,4-difluorophenyl)salicylic acid; Diflunisal; Diflunisalum

> <PRODUCTS>
Diflunisal; Diflunisal-250 - Tab 250mg; Diflunisal-500 - Tab 500mg; Dolobid Tab 250mg; Dolobid Tab 500mg; Novo-diflunisal; Nu-diflunisal Tab 250mg; Nu-diflunisal Tab 500mg

> <INTERNATIONAL_BRANDS>
Anton; Dolobid

$$$$