Mrv1718008281822362D          

 21 21  0  0  0  0            999 V2000
    0.6665    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.1856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002786

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCCCCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO.ClH/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16;/h2-6,9-12,19H,7-8,13-15H2,1H3;1H

> <INCHI_KEY>
MEAHDXWXNNDSAK-UHFFFAOYSA-N

> <FORMULA>
C18H24ClNO

> <MOLECULAR_WEIGHT>
305.85

> <EXACT_MASS>
305.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3165667485235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-benzylphenoxy)butyl](methyl)amine hydrochloride

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.120287572333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541107534186702

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
84.49280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifemelane hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002786

> <NAME>
Bifemelane hydrochloride

> <DRUG_DRUGBANK_ID>
DB13550

> <DRUG_NAME>
Bifemelane

> <CAS_NUMBER>
62232-46-6

> <UNII>
2N52S01UFY

$$$$