Mrv0541 02231218142D          

 30 33  0  0  0  0            999 V2000
    3.7293   -1.1447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.8545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -3.6198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    2.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    1.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    0.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06155

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl3N4O/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)

> <INCHI_KEY>
JZCPYUJPEARBJL-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl3N4O

> <MOLECULAR_WEIGHT>
463.787

> <EXACT_MASS>
462.078094435

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015489455003255313

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96383367869245

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.907997435000002

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.796831733328153

> <JCHEM_PKA_STRONGEST_BASIC>
1.6764954275872883

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
122.83080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06155

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rimonabant

> <SYNONYMS>
Rimonabant

> <PRODUCTS>
Acomplia; Zimulti

> <INTERNATIONAL_BRANDS>
Rimoslim; Riobant; Slimona

> <SALTS>
Rimonabant hydrochloride

$$$$