1004
  -OEChem-10061700083D

  8  7  0     0  0  0  0  0  0999 V2000
    0.0936   -0.0002   -0.0071 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.8650   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -0.5569    1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    1.4936   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.0714   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.8815   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.5509    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.0806   -0.8567 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
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-N

> <FORMULA>
H3O4P

> <MOLECULAR_WEIGHT>
97.9952

> <EXACT_MASS>
97.976895096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80725928154798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid

> <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>
1.796126134018132

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
14.651900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$