
  Mrv0541 02231218562D          

 16 16  0  0  1  0            999 V2000
   -2.0366    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2116   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220    0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5025   -0.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.8502    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  2  0  0  0  0
 13 16  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000264

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
IJOJIVNDFQSGAB-SQOUGZDYSA-N

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.1199

> <EXACT_MASS>
258.014068462

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.888450765525135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.8688392173333335

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.329575480706394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3037364832915905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6629249867193456

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
45.651700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phosphogluconolactone

> <JCHEM_VEBER_RULE>
0

$$$$
