Mrv1718009011819382D          

 21 22  0  0  0  0            999 V2000
    1.0346    2.0594    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -2.0644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -2.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -2.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  2  0  0  0  0
 16  2  2  0  0  0  0
 17  5  2  0  0  0  0
 18  9  1  0  0  0  0
 19  6  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 10  4  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14650

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

> <INCHI_KEY>
JTNHOVZOOVVGHI-UHFFFAOYSA-N

> <FORMULA>
C11H12O8P2

> <MOLECULAR_WEIGHT>
334.1557

> <EXACT_MASS>
334.000740384

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.4286635250309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.5612830273333334

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.075618569922639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4713832235792101

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
73.257

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14650

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000878

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Menadiol diphosphate

> <SYNONYMS>
2-methyl-1,4-naphthalenediol diphosphate; Menadiol bis(dihydrogen phosphate); Menadiol phosphate

> <SALTS>
Menadiol sodium diphosphate

$$$$