252141
  -OEChem-10051722043D

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   -2.3039    0.6812   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.1626    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    0.6115   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.7974    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.0353   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.2138    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.9903    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.7585   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    1.5451   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    0.3342    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.8426   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.4701   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -1.2911    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -0.9089    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.9815   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367    1.8062   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -2.8445   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -2.6655    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -1.5169   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    0.3733   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.4421    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873   -0.8760   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1883    0.9559   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.4839   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -0.2824    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.2748    2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.5392   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.1203   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.3094    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.8739    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    0.6846    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.0802    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3925   -1.4181    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    1.9617   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3

> <INCHI_KEY>
POQDXIFVWVZVML-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O

> <MOLECULAR_WEIGHT>
322.452

> <EXACT_MASS>
322.204513465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39611447488571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.526837343333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.183664423271713

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
98.72750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide

> <JCHEM_VEBER_RULE>
1

$$$$