1003
  -OEChem-06291815303D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.0024   -0.1250   -0.0001 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.9374   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.9345    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.8533   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.8936   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.3923   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.3889    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DB02831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NBIIXXVUZAFLBC-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
[H]OP([O-])(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-M

> <FORMULA>
H2O4P

> <MOLECULAR_WEIGHT>
96.9872

> <EXACT_MASS>
96.969070064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527100620581916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$