Mrv0541 02231217522D          

 20 19  0  0  1  0            999 V2000
    6.3789   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  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>
DB04733

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
WOYYTQHMNDWRCW-KVTDHHQDSA-N

> <FORMULA>
C6H16O12P2

> <MOLECULAR_WEIGHT>
342.1316

> <EXACT_MASS>
342.011699

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.7824873411914064

> <JCHEM_AVERAGE_POLARIZABILITY>
26.25689039802507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.977150911333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7929659147450312

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1909140965517435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539216438248744

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
60.1494

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-DI-O-PHOSPHONO-D-MANNITOL

$$$$