Mrv1572011241514252D          

 25 22  0  0  0  0            999 V2000
   -1.0992   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1382   -2.7770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8137    3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1382    2.7770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5118   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6867    2.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  8   3   1   4   1   5   1   6   1   9  -1  10  -1  12  -1  13  -1
M  END
> <DATABASE_ID>
DB09332

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8P2.4Na/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);;;;/q;4*+1/p-4

> <INCHI_KEY>
GZBACHSOZNEZOG-UHFFFAOYSA-J

> <FORMULA>
C11H8Na4O8P2

> <MOLECULAR_WEIGHT>
422.084

> <EXACT_MASS>
421.92851833

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.134242262468142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.5612830273333334

> <ALOGPS_LOGS>
-1.72

> <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>
144.84

> <JCHEM_REFRACTIVITY>
68.77020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 3-methyl-4-(phosphonatooxy)naphthalen-1-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09332

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Kappadione

> <SYNONYMS>
Menadiol sodium diphosphate

> <INTERNATIONAL_BRANDS>
AQUA Mephyton; Mephyton; Synkavite

$$$$