Mrv1572003291615572D          

 33 30  0  0  0  0            999 V2000
    0.0000   -0.4619    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4619    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4619    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  2  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  2  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  3   1   2  16  -1  17  -1
M  END
> <DATABASE_ID>
DBSALT001780

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[H]N([H])CCCC(O)(P(O)(O)=O)P(O)([O-])=O.[H]N([H])CCCC(O)(P(O)(O)=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H13NO7P2.Ca/c2*5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h2*6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);/q;;+2/p-2

> <INCHI_KEY>
VFAZUESUCBECNE-UHFFFAOYSA-L

> <FORMULA>
C8H24CaN2O14P4

> <MOLECULAR_WEIGHT>
536.253

> <EXACT_MASS>
535.9803924

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
19.034180102755833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.68

> <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>
9.910902489326169

> <JCHEM_POLAR_SURFACE_AREA>
164.14000000000001

> <JCHEM_REFRACTIVITY>
46.252100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(alendronate(1-))

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001780

> <NAME>
Alendronate calcium

> <DRUG_DRUGBANK_ID>
DB00630

> <DRUG_NAME>
Alendronic acid

> <CAS_NUMBER>
137504-90-6

> <UNII>
3JTA994BVH

$$$$