Mrv1909 08011920362D          

 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
   -2.5006    3.0937    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
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-19(26)18-23(27)25(21-10-6-3-7-11-21)22-13-16-24(17-14-22)15-12-20-8-4-2-5-9-20/h2-11,19,22,26H,12-18H2,1H3

> <INCHI_KEY>
CHVTVQSOFNGHDO-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.505

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69952904862172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.9513024163333332

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.38965844912091

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.441270406213206

> <JCHEM_PKA_STRONGEST_BASIC>
8.767523851491292

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.67600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02689

> <NAME>
(ω-1)-hydroxy-butyrfentanyl

$$$$