Mrv1533005141521492D          

 20 20  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.8417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.8503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6536    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  4  13  -1  14  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
CHEM042464

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1(OP([O-])([O-])=O)OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4

> <INCHI_KEY>
YXWOAJXNVLXPMU-UHFFFAOYSA-J

> <FORMULA>
C6H10O12P2

> <MOLECULAR_WEIGHT>
336.084

> <EXACT_MASS>
335.966944078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.135560555163142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3703815262407373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6839676218192321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4678657648404636

> <JCHEM_POLAR_SURFACE_AREA>
214.76

> <JCHEM_REFRACTIVITY>
53.619800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-2-(hydroxymethyl)-5-[(phosphonatooxy)methyl]oxolan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
β-D-fructose 2,6-bisphosphate

$$$$