Mrv0541 02231217452D          

 20 20  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 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
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>
InChIKey=RNBGYGVWRKECFJ-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.576531902251084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
339.996048936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
340.1157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <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>
[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose-1,6-Diphosphate

$$$$