Mrv1572004221605312D          

 29 31  0  0  0  0            999 V2000
   -4.8227    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -3.4915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -2.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21  5  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  2  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002009

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)C1=CC=CC(=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H

> <INCHI_KEY>
WVHBEIJGAINUBW-UHFFFAOYSA-N

> <FORMULA>
C24H23ClF3N

> <MOLECULAR_WEIGHT>
417.9

> <EXACT_MASS>
417.1471119

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.16754798393532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.230879539

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964059661334355

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
109.2612

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xaliproden hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002009

> <NAME>
Xaliproden Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06393

> <DRUG_NAME>
Xaliproden

> <CAS_NUMBER>
90494-79-4

> <UNII>
44D5EE8E26

$$$$