4830
  -OEChem-10051722073D

 57 59  0     0  0  0  0  0  0999 V2000
   -8.6331    0.7813    0.9064 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    2.2182   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    0.2491   -1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.1762    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -0.7564    0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    2.7391    0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    0.4169    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.1513    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.4864   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.1821    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -0.4309   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -1.1976    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.4460   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -1.4510    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    0.2465   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    1.8687   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.1509   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.7585    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.7841   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.8236   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.5171   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.1703   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.1914   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    1.1580   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0381   -0.8670    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937    1.4823    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053    0.4698    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -0.8489    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    0.8505    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.2084   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.5428   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.0935    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    1.2043    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.5437   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.1677   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -1.3994    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -1.9697    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.2194   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    1.4757   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -0.8215    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -2.4925    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    0.4083   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    0.9951   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -1.8918   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317   -1.2375   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.0309    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.2429    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -2.7834   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.5682   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.7416    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.4287    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -2.0706    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7496   -1.6548    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    2.5229    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB09286

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)

> <INCHI_KEY>
AXKPFOAXAHJUAG-UHFFFAOYSA-N

> <FORMULA>
C21H30FN3O2

> <MOLECULAR_WEIGHT>
375.488

> <EXACT_MASS>
375.232205381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.162114202913244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8671278030000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.585749698238395

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.944502557092552

> <JCHEM_PKA_STRONGEST_BASIC>
8.686663639074895

> <JCHEM_POLAR_SURFACE_AREA>
66.64000000000001

> <JCHEM_REFRACTIVITY>
105.10029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$