447634
  -OEChem-03192019153D

 25 25  0     1  0  0  0  0  0999 V2000
    3.2263   -0.0826   -0.1205 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -1.0199   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    2.2401    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.6528   -1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -2.0754    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.0609   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.8872    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.4471    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.6130   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.8394    0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6650    0.3496   -0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    0.0692    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3422   -1.2856   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078    0.4266    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    0.5536    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.8996   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.0418    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.8217   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.1977    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.4593    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.6482    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.5167   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -3.0040    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.0896    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.7208    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
KTVPXOYAKDPRHY-TXICZTDVSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9186532079554481

> <JCHEM_AVERAGE_POLARIZABILITY>
18.289768379017048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222686661213393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6800845195803054

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose

> <JCHEM_VEBER_RULE>
0

$$$$