FC3
  Mrv0541 02241213382D          

 18 19  0  0  0  0            999 V2000
    0.6727   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -3.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.1094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.0176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.4114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 10 15  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07759

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

> <INCHI_KEY>
IJPNRBZMRINMMR-UHFFFAOYSA-N

> <FORMULA>
C12H7F3O3

> <MOLECULAR_WEIGHT>
256.1774

> <EXACT_MASS>
256.034728705

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998639947403564

> <JCHEM_AVERAGE_POLARIZABILITY>
21.35307710214939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.136150335333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1336187912340026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.110440387290115

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
56.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07759

> <DRUG_GROUPS>
experimental

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

$$$$