62300
  -OEChem-10051722043D

 53 55  0     0  0  0  0  0  0999 V2000
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   -2.6605    1.0230    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.2619    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.6907   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    0.6691    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.8496   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.8273    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.3439    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.3903   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.3591   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    2.0735   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -0.2983   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    1.6111   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.9667    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -0.9454   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527    2.7682   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.7575   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204   -1.2705    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -2.2857    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -2.2643   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -2.9346   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    0.8429   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -1.1849    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -0.1282   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9495   -0.4032    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.9141   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.3726   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    0.3325    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.8918    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.3975    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.1008    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.4456   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.0139   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3383    1.0296    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.4616    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -0.4235   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

> <INCHI_KEY>
KXUBAVLIJFTASZ-UHFFFAOYSA-N

> <FORMULA>
C22H27FN2O

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.21074166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.405546475508125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9582004846666665

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.739386172922103

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.69890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parafluorofentanyl

> <JCHEM_VEBER_RULE>
1

$$$$