Mrv1652309061623172D          

 20 20  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
DBSALT000864

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[O-]C(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1

> <INCHI_KEY>
KXZOIWWTXOCYKR-UHFFFAOYSA-M

> <FORMULA>
C14H10Cl2KNO2

> <MOLECULAR_WEIGHT>
334.24

> <EXACT_MASS>
332.9725655

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62831919976989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

> <JCHEM_LOGP>
4.259009233333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
86.2985

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000864

> <NAME>
Diclofenac potassium

> <DRUG_DRUGBANK_ID>
DB00586

> <DRUG_NAME>
Diclofenac

> <CAS_NUMBER>
15307-81-0

> <UNII>
L4D5UA6CB4

$$$$