 
  Mrv0541 02231220522D          

 16 16  0  0  1  0            999 V2000
   11.1585   -8.5665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4813   -8.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9103   -9.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2208   -9.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698   -7.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8190   -8.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0786   -9.3690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3919  -10.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -9.2723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4579   -7.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -8.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157  -10.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8954   -9.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750  -10.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -8.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -9.0040    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB002053

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
PMTUDJVZIGZBIX-ZXXMMSQZSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.892512649556963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.901860102479728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8327050924609556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814461224932503

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.23369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose-2-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
