Mrv0541 08261312262D          

 18 17  0  0  0  0            999 V2000
    0.2426   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -1.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.8667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    2.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.4542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    0.0253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
M  CHG  2  10  -1  18   1
M  END
> <DATABASE_ID>
DBSALT000494

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2.Na/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);/q;+1/p-1

> <INCHI_KEY>
DRFDPXKCEWYIAW-UHFFFAOYSA-M

> <FORMULA>
C7H10NNaO7P2

> <MOLECULAR_WEIGHT>
305.0941

> <EXACT_MASS>
304.983019378

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5427459635654457

> <JCHEM_AVERAGE_POLARIZABILITY>
21.24774046504035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 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_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4431961069705728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912099290314398

> <JCHEM_POLAR_SURFACE_AREA>
151.01000000000002

> <JCHEM_REFRACTIVITY>
56.003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000494

> <NAME>
Risedronate sodium

> <DRUG_DRUGBANK_ID>
DB00884

> <DRUG_NAME>
Risedronic acid

> <CAS_NUMBER>
115436-72-1

> <UNII>
OFG5EXG60L

$$$$