447153
  -OEChem-10051720323D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.2070    2.0204   -0.2154 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3324    0.1887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.2502    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.2685   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.1008   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    0.7265   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -1.6122   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.3776    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -1.9610    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.9662    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.0407   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.6662   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -2.3965   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.0071    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -1.2375    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -0.5330    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04312

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2

> <INCHI_KEY>
JSFGDUIJQWWBGY-UHFFFAOYSA-N

> <FORMULA>
C7H6F2O

> <MOLECULAR_WEIGHT>
144.1187

> <EXACT_MASS>
144.038671224

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.018609477443409e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
12.09594332810546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-difluorophenyl)methanol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4912999213333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.394991329674173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063430792400516

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.3067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$