Mrv1572004221603352D          

 21 21  0  0  0  0            999 V2000
   -1.6076   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001021

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H

> <INCHI_KEY>
UQZKYYIKWZOKKD-UHFFFAOYSA-N

> <FORMULA>
C18H24ClNO

> <MOLECULAR_WEIGHT>
305.85

> <EXACT_MASS>
305.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.803214237987664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine hydrochloride

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.1653286513333345

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86708705664583

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.9682

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orphenadrine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001021

> <NAME>
Orphenadrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01173

> <DRUG_NAME>
Orphenadrine

> <CAS_NUMBER>
341-69-5

> <UNII>
UBY910DUXH

$$$$