446578
  -OEChem-02272018493D

 26 26  0     1  0  0  0  0  0999 V2000
    0.6856    1.0371   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.6982    0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.7848   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -2.6063   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.4771    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.8778    0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3746    0.5989    0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0405   -1.2774   -0.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    1.4774    0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1451   -0.3112   -0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4652    2.9428    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.4068    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.0648    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.9015    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.2713   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.4165    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.5581   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.3405    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    3.5415    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    3.0819   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.4185    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.1901   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -3.1803   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    0.1734    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.4508    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.2662   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  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 11  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
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1

> <INCHI_KEY>
OHWCAVRRXKJCRB-CXNFULCWSA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.1831

> <EXACT_MASS>
178.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006830042000242655

> <JCHEM_AVERAGE_POLARIZABILITY>
17.257294639436147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27285412036063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225222350091551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121820977268366

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.130900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-methyl-fucose

> <JCHEM_VEBER_RULE>
0

$$$$