439650
  -OEChem-02282013293D

 23 23  0     1  0  0  0  0  0999 V2000
    0.6818    1.3763   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -2.4452   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -1.1936   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.1436    0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    2.2870   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -1.1886    0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0337   -1.0074    0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2795   -0.0705   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4704    0.4062    0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7079    1.3007    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9318    0.6787    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.1998    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.7694    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.2017   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.5527    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.5154    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -0.0461    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    0.6525   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.6834    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.5111    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.4408   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.5904   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    3.1210   -0.0416 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>
DB04062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHZGCJCMOBCMKK-FPRJBGLDSA-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-FPRJBGLDSA-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>
15.281244896233918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$