Mrv0541 05041403392D          

 24 23  0  0  0  0            999 V2000
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
  3 21  1  1  0  0  0
  4 22  1  6  0  0  0
  5 23  1  6  0  0  0
  6 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02760

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(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+

> <INCHI_KEY>
WOYYTQHMNDWRCW-FBXFSONDSA-N

> <FORMULA>
C6H16O12P2

> <MOLECULAR_WEIGHT>
342.1316

> <EXACT_MASS>
342.011699

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.7824873411914073

> <JCHEM_AVERAGE_POLARIZABILITY>
26.389676915348943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-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>
60.14939999999999

> <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>
DB02760

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-Di-O-Phosphono-D-Allitol

$$$$