Mrv0541 03131300552D          

 20 20  0  0  1  0            999 V2000
    2.0051   -0.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6952    0.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3443    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.9797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5599    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.9794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04551

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RNBGYGVWRKECFJ-ARQDHWQXSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.879650103831997

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7026361336695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6867278988236563

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04551

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-D-fructofuranose 1,6-bisphosphate

> <SYNONYMS>
1,6-di-O-phosphono-β-D-fructofuranose; beta-D-Fructose 1,6-bisphosphate; β-D-fructofuranose 1,6-bisphosphate

$$$$