Mrv0541 05041402412D          

 18 17  0  0  1  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04516

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1

> <INCHI_KEY>
KLPBNGZTTQNYHR-PBXRRBTRSA-N

> <FORMULA>
C6H15O8P

> <MOLECULAR_WEIGHT>
246.1523

> <EXACT_MASS>
246.050453968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8585042626171981

> <JCHEM_AVERAGE_POLARIZABILITY>
20.794135792205246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.1632901989999995

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.518024227439966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4922137237696147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411332052950872

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
48.179399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04516

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-Glucitol-6-Phosphate

$$$$