1061
  -OEChem-07102017183D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000   -0.0001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.0688   -0.1977 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.7180   -1.1991 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.4248    0.1073 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3149    0.7757    1.2895 O   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
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
DB14523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-]P([O-])([O-])=O

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

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-K

> <FORMULA>
O4P

> <MOLECULAR_WEIGHT>
94.9714

> <EXACT_MASS>
94.95342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932137383430433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181294

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ergosterol

> <JCHEM_VEBER_RULE>
0

$$$$