Mrv1909 09081914542D          

 21 21  0  0  0  0            999 V2000
   -3.2153   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4125    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
   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   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
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    2.1095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002888

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC=C(CCCOCCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClNO.ClH/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19;/h7-10H,1-6,11-15H2;1H

> <INCHI_KEY>
XLFKECRRMPOAQS-UHFFFAOYSA-N

> <FORMULA>
C17H27Cl2NO

> <MOLECULAR_WEIGHT>
332.31

> <EXACT_MASS>
331.1469699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.498947333999396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidine hydrochloride

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.115267491666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.666484992010133

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
86.8124

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pitolisant hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002888

> <NAME>
Pitolisant hydrochloride

> <DRUG_DRUGBANK_ID>
DB11642

> <DRUG_NAME>
Pitolisant

> <CAS_NUMBER>
903576-44-3

> <UNII>
YV33CH63HI

$$$$