Mrv1718006141815342D          

 26 28  0  0  0  0            999 V2000
    2.2273    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    2.9522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -2.9522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -2.7696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.7998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -1.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    0.1870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14059

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

> <INCHI_KEY>
NSQNZEUFHPTJME-UHFFFAOYSA-N

> <FORMULA>
C16H11ClF3N3O2S

> <MOLECULAR_WEIGHT>
401.79

> <EXACT_MASS>
401.02126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
35.201656099458106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.100065061333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.601121602494183

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4350272803093357

> <JCHEM_POLAR_SURFACE_AREA>
77.97999999999999

> <JCHEM_REFRACTIVITY>
91.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14059

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
SC-236

$$$$