Mrv1572004051602112D          

 31 33  0  0  0  0            999 V2000
   -0.8509    0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    2.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.2040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -2.6163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    2.6163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.4020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 14  6  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
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 26 10  1  0  0  0  0
 27 10  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
  4  2  1  0  0  0  0
 17 20  2  0  0  0  0
 23 21  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001850

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H

> <INCHI_KEY>
REOYOKXLUFHOBV-UHFFFAOYSA-N

> <FORMULA>
C22H22Cl4N4O

> <MOLECULAR_WEIGHT>
500.25

> <EXACT_MASS>
498.0547721

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95843068602612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.907997435000002

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.821861724357726

> <JCHEM_PKA_STRONGEST_BASIC>
1.6863855698151926

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
122.83079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimonabant hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001850

> <NAME>
Rimonabant hydrochloride

> <DRUG_DRUGBANK_ID>
DB06155

> <DRUG_NAME>
Rimonabant

> <CAS_NUMBER>
158681-13-1

> <UNII>
HL0V2LQZ09

$$$$