Mrv1718006291811272D          

 10  9  0  0  0  0            999 V2000
    1.0165   -0.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.6741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5634    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14159

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)

> <INCHI_KEY>
HJZKOAYDRQLPME-UHFFFAOYSA-N

> <FORMULA>
CH6O7P2

> <MOLECULAR_WEIGHT>
192.0

> <EXACT_MASS>
191.958876529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.207006412194236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[hydroxy(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.979410278666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5095292388428865

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7481101897627971

> <JCHEM_PKA_STRONGEST_BASIC>
-5.033651536069862

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
29.7229

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMDP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14159

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxidronic acid

> <SYNONYMS>
(Hydroxymethylene)diphosphonic acid; Acido oxidronico; Acidum oxidronicum; HMD-P; HMDP; Hydroxymethanediphosphonic acid; Oxidronate; Oxidronic acid

> <PRODUCTS>
TechneScan HDP; Technescan HDP

> <SALTS>
Oxidronate disodium

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