439764
  -OEChem-07272210493D

 20 20  0     1  0  0  0  0  0999 V2000
    0.6348   -1.6098   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    1.8166    0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.0172   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.6961   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.3824    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.7581    0.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4790    0.8278   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3528   -0.5902    0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3932   -0.4008   -0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3530   -1.7403    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.9043    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.8884   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.6808    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3746   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -1.7992    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -2.6925    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    2.6511    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.9542    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.0612   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -0.8770    0.4965 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 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1

> <INCHI_KEY>
SRBFZHDQGSBBOR-KLVWXMOXSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007263079255096079

> <JCHEM_AVERAGE_POLARIZABILITY>
13.372149357169267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759018

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526571835018269

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.960899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-arabinose

> <JCHEM_VEBER_RULE>
0

$$$$