181428
  -OEChem-09151814533D

 35 36  0     0  0  0  0  0  0999 V2000
   -5.7241   -1.9353    0.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -1.1755    1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    2.5277   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4054   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.4312    0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.6602   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.2483    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    1.0746   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.1128    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2881   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.9536    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.3147   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -1.2513   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.4493   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.9939    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.8698   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.1818    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.6820   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.1563    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    1.4280    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.0342    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.8528   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.1247   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.1154    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.9148    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.1012   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -0.4105   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -0.3360    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -1.6345   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.3383   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -2.0145   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    2.0318    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -1.3082   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512    0.5904    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -2.7218   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06465

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$