Mrv0541 08221313372D          

 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   -1.0313    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
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   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
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    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
    5.4544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000832

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H

> <INCHI_KEY>
ANFSNXAXVLRZCG-UHFFFAOYSA-N

> <FORMULA>
C17H22ClN

> <MOLECULAR_WEIGHT>
275.816

> <EXACT_MASS>
275.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980957811791416

> <JCHEM_AVERAGE_POLARIZABILITY>
28.777392320398782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(methyl)(1-phenylpropan-2-yl)amine hydrochloride

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.34435193

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.719455366577789

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.3871

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000832

> <NAME>
Benzphetamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00865

> <DRUG_NAME>
Benzphetamine

> <CAS_NUMBER>
5411-22-3

> <UNII>
43DWT87QT7

$$$$