1542
  Mrv0541 02231215332D          

 21 22  0  0  1  0            999 V2000
    3.8592    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  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  0  0  0  0
  6  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  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 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01542

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3

> <INCHI_KEY>
KGYFOSCXVAXULR-UHFFFAOYSA-N

> <FORMULA>
C18H25NO2

> <MOLECULAR_WEIGHT>
287.3966

> <EXACT_MASS>
287.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9935882123984422

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01052454001737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.362605049666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190227303161834

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
85.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01542

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Allylprodine

> <SYNONYMS>
Allylprodine

$$$$