Mrv0541 05041409202D          

 11 11  0  0  1  0            999 V2000
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  1  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
  3 11  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04346

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CO[C@@](C)(O)C1(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1

> <INCHI_KEY>
BVIYGXUQVXBHQS-IUYQGCFVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007127046849936078

> <JCHEM_AVERAGE_POLARIZABILITY>
13.325959425191314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.6134906500000001

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.86859835924774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.158563777105503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9711745173447226

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
30.487499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04346

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran

$$$$