Mrv1718009061811002D          

 19 19  0  0  0  0            999 V2000
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -2.1426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002797

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@@H](CC1=CC=CC=C1)NCC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClN.ClH/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17;/h2-10,13,18H,11-12H2,1H3;1H/t13-;/m0./s1

> <INCHI_KEY>
ASTCUURTJCZRSC-ZOWNYOTGSA-N

> <FORMULA>
C16H19Cl2N

> <MOLECULAR_WEIGHT>
296.24

> <EXACT_MASS>
295.089455

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.338867968065436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-chlorophenyl)methyl][(2S)-1-phenylpropan-2-yl]amine hydrochloride

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.565348669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.876380463584926

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
77.89720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-chlorophenyl)methyl][(2S)-1-phenylpropan-2-yl]amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002797

> <NAME>
Clobenzorex hydrochloride

> <DRUG_DRUGBANK_ID>
DB13561

> <DRUG_NAME>
Clobenzorex

> <CAS_NUMBER>
5843-53-8

> <UNII>
BC6X5MB664

$$$$