Mrv1718006171813052D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14078

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

> <INCHI_KEY>
MBKDYNNUVRNNRF-UHFFFAOYSA-N

> <FORMULA>
CH6O6P2

> <MOLECULAR_WEIGHT>
176.0023

> <EXACT_MASS>
175.963960948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.21514705335768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(phosphonomethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.35491473

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.023613473644355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2687747793575692

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
27.878499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene diphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14078

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Medronic acid

> <SYNONYMS>
Acide medronique; Acido medronico; Acidum medronicum; Medronate; Medronic acid; methanebisphosphonic acid; methanediphosphonic acid; methanediylbis(phosphonic acid); Methylene-1,1-bisphosphonic acid; Methylenediphosphonic acid

> <PRODUCTS>
Mdp; Technetium Tc 99m Medronate

$$$$