Mrv1572004031617582D          

 13 10  0  0  0  0            999 V2000
    1.4880   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0895    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -2.5020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -2.0896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -2.5021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.4394    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8376   -2.4692    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  4   3  -1   6  -1  12   1  13   1
M  END
> <DATABASE_ID>
DBSALT000842

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2

> <INCHI_KEY>
GWBBVOVXJZATQQ-UHFFFAOYSA-L

> <FORMULA>
C2H6Na2O7P2

> <MOLECULAR_WEIGHT>
249.99

> <EXACT_MASS>
249.93841509

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.13353600979874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hydrogen (1-hydrogen phosphonato-1-hydroxyethyl)phosphonate

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4590138001772863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147459

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
140.95

> <JCHEM_REFRACTIVITY>
32.2676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium hydrogen 1-hydrogen phosphonato-1-hydroxyethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000842

> <NAME>
Etidronate disodium

> <DRUG_DRUGBANK_ID>
DB01077

> <DRUG_NAME>
Etidronic acid

> <CAS_NUMBER>
7414-83-7

> <UNII>
M16PXG993G

$$$$