Mrv1652306031606242D          

 29 31  0  0  0  0            999 V2000
    6.5300    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5164   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    1.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23  8  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  4  0  0  0
 26 19  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042903

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NCC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)

> <INCHI_KEY>
VDGZERMDPAAZEJ-UHFFFAOYSA-N

> <FORMULA>
C24H29FN2O2

> <MOLECULAR_WEIGHT>
396.506

> <EXACT_MASS>
396.221306345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.796932453051184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({1-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl}methyl)ethanimidic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
1.6185258632949457

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.396560083222894

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.697227457180745

> <JCHEM_PKA_STRONGEST_BASIC>
8.798844939235737

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
114.21899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceperone

> <JCHEM_VEBER_RULE>
0

> <NAME>
acetabutone

> <CAS>
807-31-8

$$$$