96595
  -OEChem-10051720113D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.3690   -2.3715    0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    2.3651    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.0064    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.0033   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -1.2063   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -1.2097   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.2064   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.0032   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.1588    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -2.1531   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.8680    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.8830    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

> <INCHI_KEY>
KQOIBXZRCYFZSO-UHFFFAOYSA-N

> <FORMULA>
C6H5F2N

> <MOLECULAR_WEIGHT>
129.1074

> <EXACT_MASS>
129.039005575

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1114061341171792e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
10.502801422758226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-difluoroaniline

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.4297237346666665

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0458776162337813

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
31.191200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$