Mrv0541 08221313352D          

 18 13  0  0  0  0            999 V2000
   -0.8250    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.6209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0291    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.5041    0.0000 O   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  3  1  0  0  0  0
  6  4  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
> <DATABASE_ID>
DBSALT000315

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2/q;+1;;;/p-1

> <INCHI_KEY>
DCSBSVSZJRSITC-UHFFFAOYSA-M

> <FORMULA>
C4H18NNaO10P2

> <MOLECULAR_WEIGHT>
325.1237

> <EXACT_MASS>
325.0303635

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5498642508042435

> <JCHEM_AVERAGE_POLARIZABILITY>
18.737882009749168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium trihydrate 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_NEUTRAL_CHARGE>
-2

> <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>
46.252100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000315

> <NAME>
Alendronate sodium

> <DRUG_DRUGBANK_ID>
DB00630

> <DRUG_NAME>
Alendronic acid

> <CAS_NUMBER>
121268-17-5

> <UNII>
2UY4M2U3RA

$$$$