Mrv1909 04182314132D          

 16 13  0  0  0  0            999 V2000
   -0.8250   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    1.2375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  CHG  4   1   1   2   1  11  -1  15  -1
M  END
> <DATABASE_ID>
DBSALT003348

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2.2Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;/q;2*+1/p-2

> <INCHI_KEY>
LMWOPQOPFYJQLI-UHFFFAOYSA-L

> <FORMULA>
C4H11NNa2O7P2

> <MOLECULAR_WEIGHT>
293.059

> <EXACT_MASS>
292.98061425

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7968625325379372

> <JCHEM_AVERAGE_POLARIZABILITY>
18.48278681605746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hydrogen (4-amino-1-hydrogen phosphonato-1-hydroxybutyl)phosphonate

> <JCHEM_LOGP>
-4.190998026669833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
166.97

> <JCHEM_REFRACTIVITY>
45.1304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium hydrogen 4-amino-1-hydrogen phosphonato-1-hydroxybutylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003348

> <NAME>
Alendronate disodium

> <DRUG_DRUGBANK_ID>
DB00630

> <DRUG_NAME>
Alendronic acid

> <CAS_NUMBER>
134606-40-9

> <UNII>
I2U0WCC042

$$$$