Mrv1652312081619472D          

 41 34  0  0  0  0            999 V2000
   -0.1359   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    1.3958    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.0331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.3794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4917   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206   -1.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    1.3958    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -0.0331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    0.3794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -3.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.7919    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6502    0.7919    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  4  17  -1  34  -1  40   1  41   1
M  END
> <DATABASE_ID>
DBSALT001515

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.[Na+].[Na+].OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)([O-])=O.OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H11NO7P2.2Na.5H2O/c2*9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;;;;;;/h2*1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;;5*1H2/q;;2*+1;;;;;/p-2

> <INCHI_KEY>
HYFDYHPNTXOPPO-UHFFFAOYSA-L

> <FORMULA>
C14H30N2Na2O19P4

> <MOLECULAR_WEIGHT>
700.264

> <EXACT_MASS>
700.01886331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
21.526444583350667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium pentahydrate bis(hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate)

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-3.323865664200742

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4431961069705732

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912112899148577

> <JCHEM_POLAR_SURFACE_AREA>
151.01

> <JCHEM_REFRACTIVITY>
56.00299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium pentahydrate bis(hydrogen 1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001515

> <NAME>
Risedronate sodium hemi-pentahydrate

> <DRUG_DRUGBANK_ID>
DB00884

> <DRUG_NAME>
Risedronic acid

> <CAS_NUMBER>
329003-65-8

> <UNII>
HU2YAQ274O

$$$$