Mrv1572010141517112D          

 26 28  0  0  0  0            999 V2000
    0.3571    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  2  0  0  0  0
 14  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  3  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 14 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09177

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

> <INCHI_KEY>
KXUBAVLIJFTASZ-UHFFFAOYSA-N

> <FORMULA>
C22H27FN2O

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.21074166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.405546475508125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9582004846666665

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.739386172922103

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.69890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parafluorofentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09177

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
p-Fluorofentanyl

> <SYNONYMS>
4-Fluorofentanyl; Parafluorofentanyl

$$$$