C0E
  Mrv0541 02241213282D          

 18 18  0  0  0  0            999 V2000
    0.9104   -2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    2.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  6  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07510

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

> <INCHI_KEY>
CPZFGNOKCMJZFO-BTHQEHEQSA-N

> <FORMULA>
C12H8F2O4

> <MOLECULAR_WEIGHT>
254.1863

> <EXACT_MASS>
254.039065154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0084436002316928

> <JCHEM_AVERAGE_POLARIZABILITY>
21.390816358972586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.640005005

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.069502268149806

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8119578932134717

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188107461747915

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
61.05430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

$$$$