Mrv1572004021604362D          

 26 27  0  0  0  0            999 V2000
   -0.3562   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.4439    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3562    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.4439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.6522    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
  6  7  2  0  0  0  0
 20 19  1  0  0  0  0
 25 26  2  0  0  0  0
M  CHG  2   9  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001816

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCN(C(=O)C1=C([O-])C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O3.Na/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24;/h4-11,23H,3H2,1-2H3;/q;+1/p-1

> <INCHI_KEY>
JWHPPWBIIQMBQC-UHFFFAOYSA-M

> <FORMULA>
C19H16ClN2NaO3

> <MOLECULAR_WEIGHT>
378.79

> <EXACT_MASS>
378.0747144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54658884326848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-1,2-dihydroquinolin-4-olate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.5541251969999994

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.02042797736329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.20630380996822

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
107.85860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001816

> <NAME>
Laquinimod sodium

> <DRUG_DRUGBANK_ID>
DB06685

> <DRUG_NAME>
Laquinimod

> <CAS_NUMBER>
248282-07-7

> <UNII>
4H914M0CSP

$$$$