Mrv0541 08221314512D          

 15 12  0  0  0  0            999 V2000
   -0.5712   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.7151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.7151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2538    1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -1.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.7151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -0.9349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4099    0.0000 Na  0  3  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
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  CHG  4   6  -1   7  -1  14   1  15   1
M  END
> <DATABASE_ID>
DBSALT000836

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2

> <INCHI_KEY>
CEYUIFJWVHOCPP-UHFFFAOYSA-L

> <FORMULA>
C3H9NNa2O7P2

> <MOLECULAR_WEIGHT>
279.0331

> <EXACT_MASS>
278.964964021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5654587913742546

> <JCHEM_AVERAGE_POLARIZABILITY>
16.450318414879355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-4.536482727267307

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4320105727980836

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6686214006842393

> <JCHEM_PKA_STRONGEST_BASIC>
9.855403863984707

> <JCHEM_POLAR_SURFACE_AREA>
166.96999999999997

> <JCHEM_REFRACTIVITY>
40.375400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000836

> <NAME>
Pamidronate Disodium

> <DRUG_DRUGBANK_ID>
DB00282

> <DRUG_NAME>
Pamidronic acid

> <CAS_NUMBER>
109552-15-0

> <UNII>
C7S8VWP5DH

$$$$