Mrv1572004221604592D          

 19 19  0  0  0  0            999 V2000
   -2.5006    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018606

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H

> <INCHI_KEY>
ZBUVYROEHQQAKL-UHFFFAOYSA-N

> <FORMULA>
C16H24ClNO

> <MOLECULAR_WEIGHT>
281.82

> <EXACT_MASS>
281.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.521832112856362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.5661783586666664

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35694820636873

> <JCHEM_PKA_STRONGEST_BASIC>
8.779166041555069

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
76.34689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolperisone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tolperisone hydrochloride

> <CAS>
3644-61-9

$$$$