Mrv1718011021712072D          

 19 19  0  0  0  0            999 V2000
    2.2702   -0.4536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    0.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002580

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2.ClH/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;1H

> <INCHI_KEY>
WQANBUZBKNCRKH-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.8

> <EXACT_MASS>
283.1339067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.020394558364334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.2981321466666658

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
PPMP hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002580

> <NAME>
Desmethylprodine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01478

> <DRUG_NAME>
Desmethylprodine

$$$$