Mrv1572001261617002D          

 27 29  0  0  0  0            999 V2000
    1.8504   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -2.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  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  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11395

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(F)C=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)

> <INCHI_KEY>
WAZQAZKAZLXFMK-UHFFFAOYSA-N

> <FORMULA>
C17H14F3N3O3S

> <MOLECULAR_WEIGHT>
397.37

> <EXACT_MASS>
397.070796986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82606136388998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.7633963823333327

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.70305963390261

> <JCHEM_PKA_STRONGEST_BASIC>
0.6838203918723114

> <JCHEM_POLAR_SURFACE_AREA>
87.21

> <JCHEM_REFRACTIVITY>
93.0012

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deramaxx

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11395

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Deracoxib

> <SYNONYMS>
Déracoxib; Deracoxib; Deracoxibum

> <INTERNATIONAL_BRANDS>
Deramaxx

$$$$