Mrv1909 08011920392D          

 27 29  0  0  0  0            999 V2000
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   -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
   -1.0717   -5.1563    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
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02691

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NYTWQGDYRIRPTG-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.505

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08205283258421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-phenylbutanamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.775142139363439

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.265356821389377

> <JCHEM_PKA_STRONGEST_BASIC>
8.618561139870337

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
110.06440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02691

> <NAME>
4'-hydroxy-butyrfentanyl

$$$$