Mrv1909 11252022072D          

 18 18  0  0  0  0            999 V2000
   -1.3891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.0637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.2848    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.0959    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <DATABASE_ID>
DBSALT003080

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1(CC(=O)C2=C(C=CC=C2)C1=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1

> <INCHI_KEY>
XDPFHGWVCTXHDX-UHFFFAOYSA-M

> <FORMULA>
C11H9NaO5S

> <MOLECULAR_WEIGHT>
276.24

> <EXACT_MASS>
276.00683884

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000162601999

> <JCHEM_AVERAGE_POLARIZABILITY>
22.9757434385311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.8691278926666667

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.70703564488432

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4721387051475514

> <JCHEM_PKA_STRONGEST_BASIC>
-7.437532857054727

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
58.68460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fimasartan potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003080

> <NAME>
Menadione sodium bisulfite anhydrous

> <DRUG_DRUGBANK_ID>
DB15944

> <DRUG_NAME>
Menadione bisulfite

> <CAS_NUMBER>
130-37-0

> <UNII>
97K34V88SA

$$$$