23615403
  -OEChem-04061815253D

 23 22  0     1  0  0  0  0  0999 V2000
   -3.5554   -0.2193   -0.0857 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.0836    1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -0.5486    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    2.0209   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.9167    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.5897   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -1.4575    0.4432 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.0459   -1.5987 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8394    1.0499    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -0.1088    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5032    0.6250   -0.5834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9899    0.4183   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.1562   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -1.3007   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.1866   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.4714   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.3582    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.5716   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -1.9422    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.4992   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.3961    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    2.1587    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -2.5231   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <DATABASE_ID>
DBMET02033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FNZLKVNUWIIPSJ-WHFBIAKZSA-L/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1

> <INCHI_KEY>
FNZLKVNUWIIPSJ-WHFBIAKZSA-L

> <FORMULA>
C5H9O8P

> <MOLECULAR_WEIGHT>
228.094

> <EXACT_MASS>
228.004601408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.775493287205233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-1,3,4-trihydroxy-5-(phosphonooxy)pentan-2-one

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504375798925612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4785529592113278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529333

> <JCHEM_POLAR_SURFACE_AREA>
150.18

> <JCHEM_REFRACTIVITY>
40.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1,3,4-trihydroxy-5-(phosphonooxy)pentan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$