
  Mrv0541 02231219442D          

 16 16  0  0  1  0            999 V2000
   14.1043   -2.8314    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897   -3.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187   -2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318   -4.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318   -5.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897   -5.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   -6.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   -4.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897   -4.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -4.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6753   -4.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2464   -5.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6753   -5.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9609   -5.7190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12  5  1  6  0  0  0
 14  6  1  1  0  0  0
 15  7  1  1  0  0  0
 16  8  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 11  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000506

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-VFUOTHLCSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.960874743972102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
