Mrv1572010141516382D          

 28 30  0  0  0  0            999 V2000
   -1.0716    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    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  1  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
    1.0716    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    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
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    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    1.0312    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
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.5063    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
   -2.5007    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    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
    2.5007    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
   -1.0716   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    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
   -1.0716   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  5  3  1  6  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09169

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N([C@@H]1CCN(CCC2=CC=CC=C2)C[C@@H]1CC=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1

> <INCHI_KEY>
BZXKQFFMDLTPJL-LADGPHEKSA-N

> <FORMULA>
C25H32N2O

> <MOLECULAR_WEIGHT>
376.544

> <EXACT_MASS>
376.251463658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61121805563677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-(prop-2-en-1-yl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.879971451333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.378924478467686

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
117.14500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-allylfentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09169

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
3-Allylfentanyl

$$$$