94214
  -OEChem-10051720273D

 27 27  0     1  0  0  0  0  0999 V2000
    0.8555    0.6377   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.9084   -1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.1231    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    0.6857    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    2.3804   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0742    0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -1.6708    0.1081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2442   -1.1969    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1870   -0.5959    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5381    0.1830   -0.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4078    1.1622    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5987   -0.9734    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    3.3453   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.6228    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.1630    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.4152    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    0.1126   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    1.3804    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -1.1002   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -1.8950    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.0516   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7756    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.5715    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.8864   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    4.2848   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    3.0405   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    3.5210    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
HOVAGTYPODGVJG-VOQCIKJUSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.071103771145082e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
18.375525155354683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$