Mrv1909 08112015072D          

 23 25  0  0  0  0            999 V2000
   -1.3885    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    5.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    7.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    7.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    5.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    5.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    5.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    6.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    6.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13309

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(COC1=CC=CC=C1CC1=CC=CC=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

> <INCHI_KEY>
JTUQXGZRVLWBCR-UHFFFAOYSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.453

> <EXACT_MASS>
309.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.991247703248284

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74553751110135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.192954256

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.054060159806562

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.8383

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benproperine

> <SYNONYMS>
Bemproperina; Benproperine; Benproperinum

> <INTERNATIONAL_BRANDS>
Cofrel; Pirexyl

> <SALTS>
Benproperine phosphate

$$$$