1453
  Mrv0541 02231215302D          

 26 28  0  0  1  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01453

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3

> <INCHI_KEY>
JEFVHLMGRUJLET-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.950115705364454

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70644186714287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.8965024013333327

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111603636748313

> <JCHEM_PKA_STRONGEST_BASIC>
8.27979862857379

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
104.69000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01453

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Beta-hydroxyfentanyl

$$$$