4FP
  Mrv0541 02241213122D          

 14 15  0  0  0  0            999 V2000
   -0.6502    2.5966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07110

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2

> <INCHI_KEY>
JLAKCHGEEBPDQI-UHFFFAOYSA-N

> <FORMULA>
C12H16FN

> <MOLECULAR_WEIGHT>
193.2605

> <EXACT_MASS>
193.126677722

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995586029743713

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1300429521501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-fluorophenyl)methyl]piperidine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.665581330333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.35497885906285

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.296400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-FLUOROBENZYL)PIPERIDINE

$$$$