Mrv1652312081619482D          

 22 16  0  0  0  0            999 V2000
    0.0700   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.0506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.7650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1805    1.3784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.9659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.4795    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6094    0.5534    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4  12  -1  16  -1  21   1  22   1
M  END
> <DATABASE_ID>
DBSALT001757

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.[Na+].[Na+].OC(CN1C=CN=C1)(P(O)([O-])=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2

> <INCHI_KEY>
IEJZOPBVBXAOBH-UHFFFAOYSA-L

> <FORMULA>
C5H16N2Na2O11P2

> <MOLECULAR_WEIGHT>
388.113

> <EXACT_MASS>
388.0024719

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
19.39512385820064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium tetrahydrate hydrogen [1-hydrogen phosphono-1-hydroxy-2-(1H-imidazol-1-yl)ethyl]phosphonate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.675893733793975

> <JCHEM_POLAR_SURFACE_AREA>
158.76999999999998

> <JCHEM_REFRACTIVITY>
49.914300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium tetrahydrate hydrogen 1-hydrogen phosphono-1-hydroxy-2-(imidazol-1-yl)ethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001757

> <NAME>
Zoledronate disodium

> <DRUG_DRUGBANK_ID>
DB00399

> <DRUG_NAME>
Zoledronic acid

> <CAS_NUMBER>
165800-07-7

> <UNII>
7D7GS1SA24

$$$$