Mrv0541 02231219332D          

 12 12  0  0  1  0            999 V2000
   20.1379  -10.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8064   -9.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6357  -10.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1379   -7.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742   -8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6357   -7.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6235   -9.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9814   -9.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8192  -10.1799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6235   -8.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1742   -9.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8192   -8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001835

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
WTXGYGWMPUGBAL-MGCNEYSASA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.98612077352411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxepan-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.745273186

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.906875629542832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613432379830346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5331414100681213

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
34.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactonolactone

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21440

> <GENERIC_NAME>
Galactonolactone

$$$$