BEK
  Mrv0541 02231215452D          

 15 15  0  0  0  0            999 V2000
    1.2982    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.7944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.6806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.6194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.8556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01827

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(F)C(F)=C(C(N)=O)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)

> <INCHI_KEY>
JTXPTSGPUNTKSM-UHFFFAOYSA-N

> <FORMULA>
C8H5F4NO2

> <MOLECULAR_WEIGHT>
223.1244

> <EXACT_MASS>
223.025641229

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003224155184756295

> <JCHEM_AVERAGE_POLARIZABILITY>
15.798212012307577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5,6-tetrafluoro-4-methoxybenzamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.23702259

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491443475894732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3949659103807

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
42.4652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01827

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

$$$$