9923
  -OEChem-10051719403D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.0725    2.3738   -0.2195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.3738   -0.2199 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -2.3679    0.0739 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.3679    0.0737 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.0000    0.2210 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    0.0001    0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.0001   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    1.2080   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -1.2080   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0001   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.2079    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    1.2080    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.0000    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.8786   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -0.8816   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.7066    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

> <INCHI_KEY>
PGJYYCIOYBZTPU-UHFFFAOYSA-N

> <FORMULA>
C7H3F5O

> <MOLECULAR_WEIGHT>
198.0901

> <EXACT_MASS>
198.010405743

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1078627776175266e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
12.413933896707306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3,4,5,6-pentafluorophenyl)methanol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.9194057303333334

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.676071273335838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3778864250429037

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.9559

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$