9584
  -OEChem-10051719543D

 14 14  0     0  0  0  0  0  0999 V2000
    1.7231   -1.4322   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.3473    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.7184    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    1.4084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.4953   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.4657   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.1628   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.3582   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.8160   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

> <INCHI_KEY>
FTZQXOJYPFINKJ-UHFFFAOYSA-N

> <FORMULA>
C6H6FN

> <MOLECULAR_WEIGHT>
111.1169

> <EXACT_MASS>
111.048427402

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.531290381697391e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
10.380685206688385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroaniline

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2870217983333332

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.8140650397512

> <JCHEM_PKA_STRONGEST_BASIC>
2.979193097568259

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$