82400
  -OEChem-10051720033D

 34 34  0     1  0  0  0  0  0999 V2000
    1.8260   -2.6171    0.2506 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -0.3967   -0.1340 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.0543   -0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    3.0122    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    3.3469   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.0109    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.8118   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.2645    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.8943    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -3.1149    1.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -3.2249   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.4335   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    0.5671    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.8020   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.2468    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9467    2.0761    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2849    0.8870    0.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959    1.0808   -0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5926   -0.2191   -0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7931    1.0280    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.8150   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.7648    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.3687    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    1.5421   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.8050   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.5008   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.6329    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    3.9125    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    0.3565    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -3.8120   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -4.0761    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.4392   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    0.5904    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RWHOZGRAXYWRNX-VFUOTHLCSA-N/SDF?record_type=3d

> <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

$$$$