Mrv0541 08261312332D          

 21 21  0  0  0  0            999 V2000
    0.7538    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    3.2526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -3.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -2.5222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
M  CHG  2  19  -1  21   1
M  END
> <DATABASE_ID>
DBSALT000335

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO3.Na/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);/q;+1/p-1

> <INCHI_KEY>
SEEXPXUCHVGZGU-UHFFFAOYSA-M

> <FORMULA>
C15H13ClNNaO3

> <MOLECULAR_WEIGHT>
313.711

> <EXACT_MASS>
313.048165669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993289790641185

> <JCHEM_AVERAGE_POLARIZABILITY>
29.303052939101384

> <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

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.3313756339999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.827027588896463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.785037101557724

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
88.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000335

> <NAME>
Zomepirac sodium anhydrous

> <DRUG_DRUGBANK_ID>
DB04828

> <DRUG_NAME>
Zomepirac

> <CAS_NUMBER>
64092-48-4

> <UNII>
DA5B6IWF46

$$$$