834826
  -OEChem-10051721003D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.1475   -2.0121    1.2663 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -2.8773   -0.1235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -3.1165   -0.5201 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    0.2814    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.0659   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.1375    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.5492    0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.2079   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.3970   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.0141   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    2.2667    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.4805   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.1770   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.6587   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    2.0017   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    2.1036    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    0.8818    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.3372    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -2.2676   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    3.2277    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    3.4926   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.1196   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.5730   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    2.9277    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.7555    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -0.5731    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$