Mrv1718012071713072D          

 18 19  0  0  0  0            999 V2000
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06264

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO/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

> <INCHI_KEY>
FSKFPVLPFLJRQB-UHFFFAOYSA-N

> <FORMULA>
C16H23NO

> <MOLECULAR_WEIGHT>
245.366

> <EXACT_MASS>
245.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60469875528188

> <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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06264

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tolperisone

> <SYNONYMS>
Tolperisone

> <INTERNATIONAL_BRANDS>
Musclex

> <SALTS>
Tolperisone hydrochloride

$$$$