Mrv1572010211512552D          

 23 25  0  0  0  0            999 V2000
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   -1.0181    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.7150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    2.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09217

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

> <INCHI_KEY>
FULAPETWGIGNMT-UHFFFAOYSA-N

> <FORMULA>
C17H20O5S

> <MOLECULAR_WEIGHT>
336.4

> <EXACT_MASS>
336.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10987538543598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.964721382999998

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68883013741902

> <JCHEM_PKA_STRONGEST_BASIC>
-5.026247535595381

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
87.34560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
equioxx

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09217

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Firocoxib

> <SYNONYMS>
Firocoxib

$$$$