441480
  -OEChem-10051720223D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.5635   -1.4864   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.3461   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    1.7743    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.0738   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.8411    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.0642    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9480    0.8803   -0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3701   -0.0164   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3926   -0.5675    0.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8148   -1.4154   -0.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8288   -0.8119   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    1.0741    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    1.1575   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.1732   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.7996    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519   -2.1349   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -1.8566   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1697    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.6312   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    3.0208    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    2.6802    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.1146    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.0746    1.7054 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>
DB03773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <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-DVKNGEFBSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.2523033698759486e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17102038468861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$