Mrv1652312151620452D          

 19 20  0  0  0  0            999 V2000
    0.4021   -0.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1238    0.2471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3100    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  9  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
  2 11  1  1  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 17  2  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13160

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)O[C@]1(CCN(C)C[C@H]1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m1/s1

> <INCHI_KEY>
UVAZQQHAVMNMHE-CJNGLKHVSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.365

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.825699991939075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.7774557059999987

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.898816971383985

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
76.40940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13160

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Alphaprodine

> <SYNONYMS>
Alphaprodine; dl-alpha-prodine

$$$$