 
  Mrv1533006041517172D          
 
 20 20  0  0  1  0            999 V2000
   18.5164  -11.7081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6951  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414  -11.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5164  -10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5164  -12.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798  -12.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9798  -12.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2646  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646  -13.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6951  -13.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5493  -12.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5493  -12.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2646  -14.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8454  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865  -13.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2097  -12.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -12.2379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634  -12.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -11.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884  -13.0629    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
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004326

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
RWHOZGRAXYWRNX-RWOPYEJCSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.114

> <EXACT_MASS>
339.996049887

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811460935136097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.1796712806666663

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4915079093370291

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649397555635149

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
57.6692

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
