Mrv1909 08302222122D          

 17 16  0  0  0  0            999 V2000
   -3.2151    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  6  0  0  0
  5 14  1  6  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03581

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
VFRROHXSMXFLSN-SLPGGIOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030139655455496624

> <JCHEM_AVERAGE_POLARIZABILITY>
20.665984709858105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517719069199418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577232264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957127

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldohexose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03581

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucose-6-Phosphate

$$$$