Mrv1718012071713082D          

 19 19  0  0  0  0            999 V2000
   -3.2630    0.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002004

> <DATABASE_NAME>
drugbank

> <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>
29.140181319687706

> <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>
16.50897187586729

> <JCHEM_PKA_STRONGEST_BASIC>
8.779166049385136

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
76.3469

> <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

> <DRUGBANK_ID>
DBSALT002004

> <NAME>
Tolperisone hydrochloride

> <DRUG_DRUGBANK_ID>
DB06264

> <DRUG_NAME>
Tolperisone

> <CAS_NUMBER>
3644-61-9

> <UNII>
8Z075K2TIG

$$$$