Mrv1652304202019212D          

 12 13  0  0  1  0            999 V2000
   17.7488  -13.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3312  -14.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3415  -13.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5062  -14.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5165  -13.2418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0988  -13.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5738  -13.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7385  -15.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0885  -15.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2739  -13.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5067  -12.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7587  -12.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000640

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
TWNIBLMWSKIRAT-VFUOTHLCSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.130250612602248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-1.7708356456666667

> <ALOGPS_LOGS>
0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.215582381313808

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212605412524747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679661074968

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
32.41329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levoglucosan

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000640

> <GENERIC_NAME>
Glucosan

> <SYNONYMS>
1,6-Anhydro-b-D-glucopyranose; 1,6-Anhydro-b-D-glucose; 1,6-Anhydro-beta-D-glucopyranose; 1,6-Anhydro-beta-D-glucose; 1,6-Anhydro-beta-delta-glucopyranose; 1,6-Anhydro-beta-delta-glucose; 1,6-Anhydro-beta-glucopyranose; 1,6-Anhydro-D-glucose; 1,6-Anhydro-delta-glucose; 1,6-Anhydroglucose; 6,8-Dioxabicyclo[3.2.1]octane b-D-glucopyranose deriv.; 6,8-Dioxabicyclo[3.2.1]octane b-delta-glucopyranose deriv.; Anhydro-d-mannosan; Anhydro-delta-mannosan; Leucoglucosan; Levoglucosan

$$$$