1478
  Mrv0541 02231215312D          

 18 19  0  0  0  0            999 V2000
    3.7126    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01478

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHI_KEY>
BCQMRZRAWHNSBF-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746214774509612

> <JCHEM_AVERAGE_POLARIZABILITY>
28.043109413023785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.2981321466666658

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.584369642220128

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
71.99300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01478

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Desmethylprodine

> <SYNONYMS>
1-Methyl-4-phenyl-4-piperidinol propionate; 1-Methyl-4-phenyl-4-propionoxypiperidine; 3-Demethylprodine; MPPP

> <SALTS>
Desmethylprodine hydrochloride

$$$$