Mrv1909 08011920382D          

 27 29  0  0  0  0            999 V2000
   -1.7862    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  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  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02690

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-2-9-23(27)25(20-12-7-4-8-13-20)21-14-16-24(17-15-21)18-22(26)19-10-5-3-6-11-19/h3-8,10-13,21-22,26H,2,9,14-18H2,1H3

> <INCHI_KEY>
JJIPWPOTLQKOOE-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.505

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7003774101184

> <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-phenylbutanamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.341071066333332

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111603636466354

> <JCHEM_PKA_STRONGEST_BASIC>
8.279790319524222

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.29100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-(piperidin-4-yl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02690

> <NAME>
β-hydroxy-butyrfentanyl

$$$$