5287584
  -OEChem-10051720213D

 27 26  0     1  0  0  0  0  0999 V2000
    2.9838   -0.4967   -0.0885 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.5441    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.9149   -1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    1.1393    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    0.3413   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -2.0920   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -1.2109    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6600    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.4176   -1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.0344    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4257    1.3636   -0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7188    0.1790   -0.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0663    1.2344    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.1057    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.6730   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.0855    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.5751   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.2091    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.9158    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.9222   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.5068    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    0.0861    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.2342   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.2714    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.7262   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -1.8379    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.4137    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  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 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 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1

> <INCHI_KEY>
VJDOAZKNBQCAGE-WDCZJNDASA-N

> <FORMULA>
C5H13O8P

> <MOLECULAR_WEIGHT>
232.1257

> <EXACT_MASS>
232.034803904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8585705160254333

> <JCHEM_AVERAGE_POLARIZABILITY>
18.82138540687439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2232499379999995

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517789357699702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.491978913715834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974203813611499

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
43.31399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$