 
  Mrv0541 07171214052D          
 
 16 16  0  0  1  0            999 V2000
   11.3247   -8.9946    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535   -8.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960   -8.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3247   -8.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172   -9.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4954   -8.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4954   -9.7017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2138   -8.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2138  -10.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7883  -10.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9362   -8.8767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9362   -9.7017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2138  -10.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509   -8.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509  -10.1199    0.0000 O   0  0  0  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  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003454

> <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-DVKNGEFBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.555675224936905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6S)-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>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
