439554
  -OEChem-02282017483D

 23 23  0     1  0  0  0  0  0999 V2000
    0.8866   -1.2096   -0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    2.1747    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    1.6951   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.2756   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -2.1003    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.8959    0.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8182    1.0116    0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2651   -0.0740   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4646   -0.3805    0.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5207   -1.4120   -0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9664   -0.3255    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.5681    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.6204    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.3650   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.8582    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.0554   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -1.3316    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.0455   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.3112    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    2.7715    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.5556   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.5973   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.4616    1.4597 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 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1

> <INCHI_KEY>
SHZGCJCMOBCMKK-SXUWKVJYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.252303369875948e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.210956486871527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72441919550951

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612173827247777

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$