Mrv1718009111813532D          

 23 21  0  0  0  0            999 V2000
   -1.2670   -3.1490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    3.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9815    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.6674    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   3  -1  21   1
M  END
> <DATABASE_ID>
DBSALT002461

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].CN1C(CC([O-])=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO3.Na.2H2O/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;;;/h3-7H,8H2,1-2H3,(H,18,19);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
ZJXLSCXDGPDZOL-UHFFFAOYSA-M

> <FORMULA>
C15H17ClNNaO5

> <MOLECULAR_WEIGHT>
349.74

> <EXACT_MASS>
349.0692946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27501526697057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate dihydrate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.3313756339999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.827027588896463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.785037101557723

> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995

> <JCHEM_REFRACTIVITY>
88.03470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002461

> <NAME>
Zomepirac sodium

> <DRUG_DRUGBANK_ID>
DB04828

> <DRUG_NAME>
Zomepirac

> <CAS_NUMBER>
64092-49-5

> <UNII>
Y0185WZ209

$$$$