Mrv1718009151814532D          

 19 20  0  0  0  0            999 V2000
   -1.0717   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06465

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)NC(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)

> <INCHI_KEY>
XTOKQKWTUYYVAO-UHFFFAOYSA-N

> <FORMULA>
C13H16FN3O2

> <MOLECULAR_WEIGHT>
265.288

> <EXACT_MASS>
265.12265493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.410956853153653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.0901035796666663

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.312232001731829

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3102646598023412

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
68.76750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-acetylpiperazin-1-yl)-4-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06465

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
FK-960

> <SYNONYMS>
N-(4-Acetyl-1-piperazinyl)-4-fluorobenzamide

$$$$