Mrv0541 02231215342D          

 24 26  0  0  0  0            999 V2000
    2.8876    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01562

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

> <INCHI_KEY>
BVURVTVDNWSNFN-UHFFFAOYSA-N

> <FORMULA>
C21H25NO2

> <MOLECULAR_WEIGHT>
323.4287

> <EXACT_MASS>
323.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942405646241705

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54567623189793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenyl-1-(2-phenylethyl)piperidin-4-yl acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.6107306219999993

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.237111568601499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
96.73370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01562

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine

> <SYNONYMS>
1-(2-Phenethyl)-4-phenyl-4-acetoxypiperidine; 1-Phenethyl-4-phenyl-4-piperidinol acetate (ester); PEPAP

$$$$