Mrv1572004221604492D          

 21 20  0  0  0  0            999 V2000
    2.6078    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    2.0419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    0.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.8456    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.2581    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9650    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
M  CHG  2  19  -1  20   1
M  END
> <DATABASE_ID>
DBSALT001241

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].CC1=C(Cl)C(NC2=CC=CC=C2C([O-])=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1

> <INCHI_KEY>
QHJLLDJTVQAFAN-UHFFFAOYSA-M

> <FORMULA>
C14H12Cl2NNaO3

> <MOLECULAR_WEIGHT>
336.14

> <EXACT_MASS>
335.0091929

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99955280509721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate hydrate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
6.092265241333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052354040679607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7869300035975573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6275604973318707

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
87.28830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001241

> <NAME>
Meclofenamate sodium

> <DRUG_DRUGBANK_ID>
DB00939

> <DRUG_NAME>
Meclofenamic acid

> <CAS_NUMBER>
67254-91-5

> <UNII>
94NJ818U2W

$$$$