A04
  Mrv0541 02241213202D          

 19 20  0  0  0  0            999 V2000
   -1.0987    2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.8679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.7787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.4498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07304

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(O1)C1=C(OC(F)(F)F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)

> <INCHI_KEY>
PSLFQKRPFOCZHR-UHFFFAOYSA-N

> <FORMULA>
C12H7F3O4

> <MOLECULAR_WEIGHT>
272.1768

> <EXACT_MASS>
272.029643327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998654157873442

> <JCHEM_AVERAGE_POLARIZABILITY>
22.186948780247437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.6894134399999996

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1290565079405654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1169296097310752

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
53.78910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

$$$$