Mrv1909 11252021452D          

 17 18  0  0  0  0            999 V2000
    0.1086   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    1.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.9939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    1.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4 11  2  0  0  0  0
  6  4  1  0  0  0  0
  1 12  2  0  0  0  0
  5  6  2  0  0  0  0
  3 13  1  0  0  0  0
  5  1  1  0  0  0  0
  3 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 13 16  2  0  0  0  0
  7  8  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15944

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(CC(=O)C2=C(C=CC=C2)C1=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5S/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)

> <INCHI_KEY>
WIXFIQKTHUVFDI-UHFFFAOYSA-N

> <FORMULA>
C11H10O5S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.024894596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000162601999

> <JCHEM_AVERAGE_POLARIZABILITY>
23.265966368176933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
0.8691278926666667

> <ALOGPS_LOGS>
-2.14

> <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>
88.50999999999999

> <JCHEM_REFRACTIVITY>
59.80630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fimasartan potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Menadione bisulfite

> <SALTS>
Menadione sodium bisulfite anhydrous; Menadione sodium bisulfite trihydrate

$$$$