5288437
  -OEChem-10051719433D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.1524    0.9156    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -2.1461   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.6372    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    2.0071   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.0084   -0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6959   -1.3583   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.1857    0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5884   -0.1265   -0.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1862    1.3480    0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0330   -0.4543    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.7931   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -2.1527   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.7744    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.1289    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.2434   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    2.0988    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -1.2401   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.7798    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.4367   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -2.3328    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1235    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.9291   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  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  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)C[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
BJBURJZEESAQPG-MOJAZDJTSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.7316058050674916e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
14.59636639613343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1953345703333336

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.28583973185263

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.330228636425488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2520237828894927

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
33.282599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$