Mrv1572004221604242D          

 36 37  0  0  0  0            999 V2000
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 19  8  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 26 13  2  0  0  0  0
 27 22  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 23  2  0  0  0  0
 31  9  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 17  1  0  0  0  0
 34 19  1  0  0  0  0
M  CHG  4  27  -1  29  -1  35   1  36   1
M  END
> <DATABASE_ID>
DBSALT000985

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OC(COC1=C2C(=O)C=C(OC2=CC=C1)C([O-])=O)COC1=C2C(=O)C=C(OC2=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2

> <INCHI_KEY>
VLARUOGDXDTHEH-UHFFFAOYSA-L

> <FORMULA>
C23H14Na2O11

> <MOLECULAR_WEIGHT>
512.334

> <EXACT_MASS>
512.03314983

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.23267198296089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.4770116999999996

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3646747915140813

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.761497249742975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.392627216117863

> <JCHEM_POLAR_SURFACE_AREA>
171.54999999999995

> <JCHEM_REFRACTIVITY>
135.78089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium cromoglycate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000985

> <NAME>
Cromoglicate sodium

> <DRUG_DRUGBANK_ID>
DB01003

> <DRUG_NAME>
Cromoglicic acid

> <CAS_NUMBER>
15826-37-6

> <UNII>
Q2WXR1I0PK

$$$$