Mrv1572003291615542D          

 15 13  0  0  0  0            999 V2000
   -1.2508   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.3267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -1.2841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    0.4974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    2.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.7461    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4006    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  1  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
M  CHG  2   4  -1  13   1
M  END
> <DATABASE_ID>
DBSALT001779

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2.Na/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;+1/p-1

> <INCHI_KEY>
CAKRAHQRJGUPIG-UHFFFAOYSA-M

> <FORMULA>
C4H12NNaO7P2

> <MOLECULAR_WEIGHT>
271.077

> <EXACT_MASS>
270.99867001

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.737000040983613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.453334585346659

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690481352011787

> <JCHEM_PKA_STRONGEST_BASIC>
9.910686092584644

> <JCHEM_POLAR_SURFACE_AREA>
164.14000000000001

> <JCHEM_REFRACTIVITY>
46.2521

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium alendronate(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001779

> <NAME>
Alendronate sodium anhydrous

> <DRUG_DRUGBANK_ID>
DB00630

> <DRUG_NAME>
Alendronic acid

> <CAS_NUMBER>
129318-43-0

> <UNII>
4988K7X26P

$$$$