Mrv1572004221606132D          

 27 28  0  0  0  0            999 V2000
   -3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    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
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    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
   -1.9897    1.8053    0.0000 C   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
   -1.3222    6.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    7.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1472    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4777    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 21 26  1  4  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
> <DATABASE_ID>
DBSALT002342

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCC([O-])=NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S.Na/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);/q;+1/p-1

> <INCHI_KEY>
HQPVVKXJNZEAFW-UHFFFAOYSA-M

> <FORMULA>
C19H17N2NaO4S

> <MOLECULAR_WEIGHT>
392.4

> <EXACT_MASS>
392.08067249

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25377104413401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8803293150000018

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.700192262586263

> <JCHEM_PKA_STRONGEST_BASIC>
0.4170034358183121

> <JCHEM_POLAR_SURFACE_AREA>
95.58999999999999

> <JCHEM_REFRACTIVITY>
109.77279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002342

> <NAME>
Parecoxib sodium

> <DRUG_DRUGBANK_ID>
DB08439

> <DRUG_NAME>
Parecoxib

> <CAS_NUMBER>
198470-85-8

> <UNII>
EB87433V6F

$$$$