1499
  Mrv0541 02231215312D          

 20 21  0  0  1  0            999 V2000
    3.0573    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7553   -0.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1843   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01499

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1

> <INCHI_KEY>
ODEGQXRCQDVXSJ-WMLDXEAASA-N

> <FORMULA>
C17H25NO2

> <MOLECULAR_WEIGHT>
275.3859

> <EXACT_MASS>
275.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922071484514998

> <JCHEM_AVERAGE_POLARIZABILITY>
31.697630425895873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2220243709999985

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.104905948490142

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
81.0104

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01499

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alphameprodine

> <SYNONYMS>
3alpha-Ethyl-1-methyl-4-phenyl-4alpha-piperidyl propionat; Alfameprodina; alpha-3-ethyl-1-methyl-4-phenyl-4-propionoxypiperidine; alpha-3-Ethyl-1-methyl-4-phenyl-4-propionyloxypiperidine; Alphameprodine; Alphameprodinum

$$$$