PXB
  Mrv0541 02241214062D          

 26 28  0  0  0  0            999 V2000
   -3.7588    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.5067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08439

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

> <INCHI_KEY>
TZRHLKRLEZJVIJ-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4S

> <MOLECULAR_WEIGHT>
370.422

> <EXACT_MASS>
370.098727764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982594289238161

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00432397564698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.512828510666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.241448389566266

> <JCHEM_PKA_STRONGEST_BASIC>
0.41752521790410413

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
98.9008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08439

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Parecoxib

> <SYNONYMS>
N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide; Parecoxib; Parécoxib; Parecoxibum

> <PRODUCTS>
Dynastat; Parecoxib Sodium

> <SALTS>
Parecoxib sodium

$$$$