Mrv1718005021817362D          

 15 15  0  0  0  0            999 V2000
    0.0892    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.7592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0892    0.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8037    0.7592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8037    1.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6252    1.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5182    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.8218    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    3.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    3.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    3.6468    0.0000 O   0  0  0  0  0  0  0  0  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
  6  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  3 11  1  1  0  0  0
  2 10  1  1  0  0  0
  6  9  1  1  0  0  0
  7 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02089

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O9P/c6-1-2(7)4(9)13-5(3(1)8)14-15(10,11)12/h1-9H,(H2,10,11,12)/t1-,2+,3+,4-,5+/m0/s1

> <INCHI_KEY>
VPFDELVVUOEHIT-PSHXCJJASA-N

> <FORMULA>
C5H11O9P

> <MOLECULAR_WEIGHT>
246.108

> <EXACT_MASS>
246.014068932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.68497943969471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.7899942490000003

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.210795537073449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1474188528484168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7121029944501016

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
41.863699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02089

> <NAME>
galactose-1-phosphate

$$$$