Mrv1572003301603042D          

 20 20  0  0  0  0            999 V2000
   -3.1451    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    0.0325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001099

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO.ClH/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18;/h7-10,14H,3-6,11-13H2,1-2H3;1H

> <INCHI_KEY>
GTAXGNCCEYZRII-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO

> <MOLECULAR_WEIGHT>
295.85

> <EXACT_MASS>
295.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.738177721946215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.010747023666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34452604975187

> <JCHEM_PKA_STRONGEST_BASIC>
8.773050698864328

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
80.94789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-eperisone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001099

> <NAME>
Eperisone hydrochloride

> <DRUG_DRUGBANK_ID>
DB08992

> <DRUG_NAME>
Eperisone

> <CAS_NUMBER>
56839-43-1

> <UNII>
U38O8U7P6X

$$$$