23615404
  -OEChem-10051719443D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.5193   -0.3105   -0.0486 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.6200    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.0352    1.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    2.0076   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.9315    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.5570   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.0815   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    1.1086    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654   -1.3968    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -0.1434    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4874    0.6163   -0.5698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9996    0.3663   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.1646   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.2838   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -1.2181   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.4736   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    1.2985    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.5310   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.9423    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.4714   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.4607    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.1345    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -2.4851   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.2555   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    1.4798    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  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
  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 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  END
> <DATABASE_ID>
DB01923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <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)/t4-,5-/m0/s1

> <INCHI_KEY>
FNZLKVNUWIIPSJ-WHFBIAKZSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8622836442460031

> <JCHEM_AVERAGE_POLARIZABILITY>
18.15895969887848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504375798925613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.478552959211328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529338

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$