448749
  -OEChem-10051720123D

 18 18  0     0  0  0  0  0  0999 V2000
    3.1296   -0.0002    0.2688 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.0001    0.7935 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.0001   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    0.0000   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.2080   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.2080   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.2079   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    1.2082   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.0001    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.8832   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.8829   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -2.1559   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    2.1558   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    0.8303    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -0.8305    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.0000    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -2.1482    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.1485    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+]CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

> <INCHI_KEY>
IIFVWLUQBAIPMJ-UHFFFAOYSA-O

> <FORMULA>
C7H9FN

> <MOLECULAR_WEIGHT>
126.1515

> <EXACT_MASS>
126.071902498

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940807592369347

> <JCHEM_AVERAGE_POLARIZABILITY>
12.741925859143425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-fluorophenyl)methanaminium

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
1.2417161883333332

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.225155662856404

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
46.04060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$