4249
  -OEChem-10061700253D

 52 54  0     0  0  0  0  0  0999 V2000
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    2.9453    1.3058   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4751   -0.3834    0.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.3592   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -0.9555   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.8925    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.8347   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.9266    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    0.2527   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -0.3376    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.7231    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -0.9686   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    1.3774    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -1.7285    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -1.0655   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.2804    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    0.0590    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -0.8507   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607   -0.0448    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -0.2589   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502   -0.9437    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.9513   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066   -0.3893    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406    1.5056   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    0.8354    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.7568    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.2715   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    1.9142    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.2681    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.1706   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.8431   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.2246    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.6997    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.0256    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.4026    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -2.0953   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -2.4456    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.4885   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.8707   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    2.3415    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.3922    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -2.7521    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -2.0224   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    2.1639    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421   -0.3077    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561   -0.8074   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    0.9016   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

> <INCHI_KEY>
AGAHNABIDCTLHW-UHFFFAOYSA-N

> <FORMULA>
C22H26FNO2

> <MOLECULAR_WEIGHT>
355.453

> <EXACT_MASS>
355.194757244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22422829265208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.570490513666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39843040132193

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024161228519674

> <JCHEM_PKA_STRONGEST_BASIC>
8.168802883453642

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.8283

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moperone

> <JCHEM_VEBER_RULE>
0

$$$$