Mrv1652312081619472D          

 19 17  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
    3.6502    0.0000    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
  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
M  CHG  2  17  -1  19   1
M  END
> <DATABASE_ID>
DBSALT001516

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2.Na.H2O/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1

> <INCHI_KEY>
KLQNARDFMJRXSF-UHFFFAOYSA-M

> <FORMULA>
C7H12NNaO8P2

> <MOLECULAR_WEIGHT>
323.109

> <EXACT_MASS>
322.99358463

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.526444583350667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrate 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>
1

> <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>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrate hydrogen 1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001516

> <NAME>
Risedronate sodium monohydrate

> <DRUG_DRUGBANK_ID>
DB00884

> <DRUG_NAME>
Risedronic acid

> <CAS_NUMBER>
353228-19-0

> <UNII>
F67L43UT5C

$$$$