16363
  -OEChem-10051722543D

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    0.1611    2.2644    0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.2125    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -2.2964    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.9523    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2343    1.8618   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    2.6227    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    3.3792    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.2999   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    2.9653   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.4541    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -1.5832    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.7814    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    0.6335   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -1.9970   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    0.2366   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.3983   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -1.0641   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.0157   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.7530    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.5329   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -2.0765    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -1.8564   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -2.6282   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4936    0.4094   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.2088   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    0.6500    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.7587    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.5331   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3907    3.6762    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.7814   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    3.8263   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -3.2563    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.9114    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.0227    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

> <INCHI_KEY>
FEBOTPHFXYHVPL-UHFFFAOYSA-N

> <FORMULA>
C22H24FN3O2

> <MOLECULAR_WEIGHT>
381.451

> <EXACT_MASS>
381.185255188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85030955835386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7912691100000004

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39655085694039

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.669493153137015

> <JCHEM_PKA_STRONGEST_BASIC>
8.545234897733671

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
106.34299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benperidol

> <JCHEM_VEBER_RULE>
0

$$$$