Mrv1718003261822132D          

 29 29  0  0  0  0            999 V2000
    1.4289   -0.5634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.1490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    3.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  6  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  6  0  0  0
 22  6  1  1  0  0  0
 24  7  1  1  0  0  0
 25  8  1  6  0  0  0
 26  9  1  6  0  0  0
 10 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02028

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(=O)COP(O)(=O)OC1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1

> <INCHI_KEY>
JBQPYAMQMBKZDT-WKBARDANSA-N

> <FORMULA>
C9H19O17P3

> <MOLECULAR_WEIGHT>
492.1582

> <EXACT_MASS>
491.983508718

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18984340055483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3R,5S,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.784386238333333

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1992282654526951

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6236014774065293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679538618266445

> <JCHEM_POLAR_SURFACE_AREA>
287.27

> <JCHEM_REFRACTIVITY>
84.21389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3R,5S,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02028

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)]

$$$$