Mrv1572010141517142D          

 27 29  0  0  0  0            999 V2000
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    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
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    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
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    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    3.5063    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
   -0.3571    3.5063    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
    1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09178

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CC(C)N(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3

> <INCHI_KEY>
ODPKHHGQKIYCTJ-UHFFFAOYSA-N

> <FORMULA>
C24H32N2O

> <MOLECULAR_WEIGHT>
364.533

> <EXACT_MASS>
364.251463658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45818218202394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2,5-dimethyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.711397132333332

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.32137334671672

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
112.31770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenaridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09178

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Phenaridine

> <SYNONYMS>
2,5-Dimethylfentanyl

$$$$