647499
  -OEChem-10051721083D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.4056   -2.5875   -0.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -1.9640   -0.8929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -2.0751    1.1844 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4950   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -0.0865   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    0.3024   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    0.7745    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.2732   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.5214    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.0925    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -0.0028   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    0.2952    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -1.6983   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.3627   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.2466    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    1.3151   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.1156    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.1662   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.9214    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.8020   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    0.2609    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    3.3888   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.5260   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -0.0846    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -0.1351   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IJPNRBZMRINMMR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$