444200
  -OEChem-02212011563D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.8908   -1.2090   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    2.1711    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    1.6647   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.2911   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -2.0930    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.8953    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8159    1.0200    0.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2569   -0.0699   -0.5006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4668   -0.3693    0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5170   -1.4089   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -0.3100    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.5478    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.6550    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.3784   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.8420    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.0432   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.3357    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.0512   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.3138    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    2.0439    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    1.0406   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.9070   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -3.0433    0.5974 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>
DB03485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHZGCJCMOBCMKK-PHYPRBDBSA-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+/m1/s1

> <INCHI_KEY>
SHZGCJCMOBCMKK-PHYPRBDBSA-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>
15.180936111756239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-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>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$