1570
  Mrv0541 02231215342D          

 27 29  0  0  1  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 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>
DB01570

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

> <INCHI_KEY>
FRPRNNRJTCONEC-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O2

> <MOLECULAR_WEIGHT>
366.4965

> <EXACT_MASS>
366.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9751821188164426

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37304495940985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.3758259606666647

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11160340207499

> <JCHEM_PKA_STRONGEST_BASIC>
8.594291996619226

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.10640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01570

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Ohmefentanyl

> <SYNONYMS>
Beta-hydroxy-3-methylfentanyl; OMF; β-hydroxy-3-methylfentanyl

$$$$