Mrv1909 12021903452D          

 31 34  0  0  0  0            999 V2000
    0.4834    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    0.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    1.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.3160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    0.8888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.9592    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  2  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
 22 20  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
 19 17  2  0  0  0  0
 17 21  1  0  0  0  0
 28 26  1  0  0  0  0
 27 28  2  0  0  0  0
 24 25  1  0  0  0  0
 23 27  1  0  0  0  0
 26 24  2  0  0  0  0
 25 23  2  0  0  0  0
 23  8  1  0  0  0  0
 21 29  1  0  0  0  0
 20 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13070

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

> <INCHI_KEY>
HMXDWDSNPRNUKI-UHFFFAOYSA-N

> <FORMULA>
C23H23BrCl2N4O

> <MOLECULAR_WEIGHT>
522.27

> <EXACT_MASS>
520.04323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54711083648044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.517274049000002

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.774793400062109

> <JCHEM_PKA_STRONGEST_BASIC>
1.5982807877348881

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
130.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13070

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Surinabant

> <SYNONYMS>
Surinabant

$$$$