7339
  -OEChem-10011815103D

 35 35  0     1  0  0  0  0  0999 V2000
   -2.3831   -1.2726   -1.0468 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.7574   -1.1926    0.2738 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -0.2613    1.0852 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    0.0436   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    0.1343   -1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    3.4564    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.6037   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.4472   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -1.2131    0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3743   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -1.5685   -2.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -1.7270    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.0393    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -2.2330   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.8807    2.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801   -0.7031    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.2051    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    2.1768    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6389    1.1000   -0.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5101    2.0400   -0.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6254    0.5241   -0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8200    0.5500    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.9540    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.4608   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    2.5207    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.1222    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.0927    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.3485    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.4307    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.0121   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -2.6916   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.2788    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -0.1546    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -0.4175    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101   -0.2049    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
PQGCEDQWHSBAJP-TXICZTDVSA-N

> <FORMULA>
C5H13O14P3

> <MOLECULAR_WEIGHT>
390.0696

> <EXACT_MASS>
389.95181466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.459895654699924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.971134817666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7946491011714985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0892767445547737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809081734732274

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
62.579600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoribosylpyrophosphate

> <JCHEM_VEBER_RULE>
0

$$$$