444914
  -OEChem-10051720003D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.8916    0.7548    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.9868   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.8809    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.0026   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.2673   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.9432   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1901   -1.4536   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -0.3281   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4997    0.2872    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3894    1.3332    0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6118   -0.8144    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.7081   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.2767   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.8800    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.0578   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.0238    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    2.1061    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -1.1536    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.6284   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -2.1875    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    0.1915    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    2.8879   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -0.0665    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
HDEMQQHXNOJATE-AZGQCCRYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.7661433042638765e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.55687149620326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.2422445370000004

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26749431294172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.327487110456788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.944595153470533

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.826299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$