3699841
  -OEChem-10051720563D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6693    0.6313   -0.7402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.7333   -0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4167    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.2428    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    1.0678    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.9159    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.6768   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.5428   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -0.5016    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.3326   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7062    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.9485   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.0904    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.2631   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.5316   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.2515    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -2.2848   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.6871    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.2384    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -2.0124    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.5681    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.7981   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -1.2496   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    2.5845   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    1.5239   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    1.0736   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.2771   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.3552    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -1.5922   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.0326    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$