Mrv1718008281822372D          

 20 21  0  0  0  0            999 V2000
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13550

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/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

> <INCHI_KEY>
QSQQPMHPCBLLGX-UHFFFAOYSA-N

> <FORMULA>
C18H23NO

> <MOLECULAR_WEIGHT>
269.388

> <EXACT_MASS>
269.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bifemelane

> <SYNONYMS>
Bifemelane; Bifemelano; Bifemelanum

> <SALTS>
Bifemelane hydrochloride

$$$$