Mrv0541 08221314142D          

 20 20  0  0  0  0            999 V2000
   -0.2256   -2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    1.8671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.6079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.6296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1571    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  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
M  CHG  2  19  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000466

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.Na/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>
KPHWPUGNDIVLNH-UHFFFAOYSA-M

> <FORMULA>
C14H10Cl2NNaO2

> <MOLECULAR_WEIGHT>
318.13

> <EXACT_MASS>
316.998628658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990109461800513

> <JCHEM_AVERAGE_POLARIZABILITY>
27.618191895650472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.259009233333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
86.29850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000466

> <NAME>
Diclofenac sodium

> <DRUG_DRUGBANK_ID>
DB00586

> <DRUG_NAME>
Diclofenac

> <CAS_NUMBER>
15307-79-6

> <UNII>
QTG126297Q

$$$$