82068
  -OEChem-10051720203D

 19 19  0     0  0  0  0  0  0999 V2000
    3.3828   -0.3410    0.4209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -1.0782    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    0.5563   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.3191   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    0.2858    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.3581    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -0.9429   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    1.1352    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.1659   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.1267    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -0.0867   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    1.5881   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.4867    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    0.9130    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    2.3454    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.7617   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.9438    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -2.1483   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -1.2100    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2

> <INCHI_KEY>
MWUVGXCUHWKQJE-UHFFFAOYSA-N

> <FORMULA>
C8H9FO

> <MOLECULAR_WEIGHT>
140.1549

> <EXACT_MASS>
140.063743115

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.075622122267601e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
13.977594923492818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-fluorophenyl)ethan-1-ol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6372591899999998

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.887388346790647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.41065633711377

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.84530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$