Mrv1572004221604452D          

 24 25  0  0  0  0            999 V2000
    0.6213   -2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.8652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001087

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC=C(C=C1)C(OCCN1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClNO.ClH/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;/h1,3-4,7-12,20H,2,5-6,13-16H2;1H

> <INCHI_KEY>
UNPLRYRWJLTVAE-UHFFFAOYSA-N

> <FORMULA>
C20H25Cl2NO

> <MOLECULAR_WEIGHT>
366.33

> <EXACT_MASS>
365.1313198

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2302035988786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine hydrochloride

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.1063180699999995

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.819677962712234

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.87379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloperastine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001087

> <NAME>
Cloperastine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09002

> <DRUG_NAME>
Cloperastine

> <CAS_NUMBER>
14984-68-0

> <UNII>
PI4N7C63ND

$$$$