Mrv1652310211602562D          

 10 11  0  0  1  0            999 V2000
    2.8408    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6658    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    2.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388    2.8408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5388    3.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1263    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    4.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12873

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@@H](O)[C@H]1CO1)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-

> <INCHI_KEY>
AAFJXZWCNVJTMK-GUCUJZIJSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.142

> <EXACT_MASS>
146.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.671621492846572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.406611704

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.191450793018891

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766708565245363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.643971153458252

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
31.383399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12873

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dianhydrogalactitol

> <SYNONYMS>
1,2:5,6-Dianhdrogalactitol; 1,2:5,6-Dianhydrogalactitol; Dianhydrogalactitol

$$$$