77982
  -OEChem-10051719473D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.2471   -0.2843    0.1071 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    1.9336    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.2639   -0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.1107    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.3128    1.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -0.0278   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.2104   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    1.1009   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.8893    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.2934    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4593    0.9769   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6194   -0.0632    0.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9670    0.6901   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.5330   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.4255   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7312    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.6094    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.0121   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    1.6266   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.7331    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.0571   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.5517   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -1.1365    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -1.6274   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.1533   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
PPQRONHOSHZGFQ-LMVFSUKVSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8588443703937811

> <JCHEM_AVERAGE_POLARIZABILITY>
17.784201759321817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.0615916523333335

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516820455580245

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.491010208109525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5444508462421314

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.256

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$