Mrv2104 03112212182D          

 14 14  0  0  1  0            999 V2000
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3 12  1  6  0  0  0
  4 13  1  1  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002335

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1

> <INCHI_KEY>
SRBFZHDQGSBBOR-IOVATXLUSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.090539759741228e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
13.30615672743472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-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>
12.78626315175902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31062424774241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526571835018269

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.96089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylose

> <JCHEM_VEBER_RULE>
0

$$$$