Mrv1652301121721422D          

 20 20  0  0  0  0            999 V2000
   -0.3008    4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.1493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -2.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002110

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2S.ClH/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18;/h4-6,12-13H,3,7-11H2,1-2H3;1H

> <INCHI_KEY>
YGRHOYQMBLLGEV-UHFFFAOYSA-N

> <FORMULA>
C15H24ClNO2S

> <MOLECULAR_WEIGHT>
317.87

> <EXACT_MASS>
317.1216279

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.230625194845686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methanesulfonylphenyl)-1-propylpiperidine hydrochloride

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.180997558333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.698086784510085

> <JCHEM_PKA_STRONGEST_BASIC>
8.025474650490034

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
80.0499

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pridopidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002110

> <NAME>
Pridopidine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11947

> <DRUG_NAME>
Pridopidine

> <CAS_NUMBER>
882737-42-0

> <UNII>
QH6KD74EGF

$$$$