Mrv0541 02231219452D          

 20 20  0  0  1  0            999 V2000
   26.3045  -12.5709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -12.9834    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -12.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -13.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7170  -11.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5900  -12.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7020  -12.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -12.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8770  -15.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -15.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4480  -16.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4480  -13.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8920  -13.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0520  -12.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0191  -13.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1624  -14.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7335  -14.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1624  -15.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7335  -15.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4480  -15.4584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
 16  4  1  6  0  0  0
 18  9  1  6  0  0  0
 19 10  1  6  0  0  0
 20 11  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 15  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02835

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
RWHOZGRAXYWRNX-VFUOTHLCSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8775103442145875

> <JCHEM_AVERAGE_POLARIZABILITY>
24.959614359562895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.1796712806666663

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4915079093370294

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493975556351494

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
57.669200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02835

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucose 1,6-Bisphosphate

$$$$