Mrv0541 02241222052D          

 23 23  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  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 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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    0.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    1.5417    0.0000 H   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  6  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
  2 20  1  6  0  0  0
  3 21  1  1  0  0  0
  5 22  1  1  0  0  0
 13 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02778

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
WSMBXSQDFPTODV-JGWLITMVSA-N

> <FORMULA>
C6H14O11P2

> <MOLECULAR_WEIGHT>
324.1163

> <EXACT_MASS>
324.001134314

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8741979848244323

> <JCHEM_AVERAGE_POLARIZABILITY>
24.900522592124506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.8154473389999994

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5311084870672373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9290538305142118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6451461555460916

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
56.639300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02778

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Anhydroglucitol-1,6-Biphosphate

$$$$