69507
  -OEChem-02282017583D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.2067   -0.2200   -0.0580 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.4083   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.9415    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.4997    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.9967   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5497   -0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.7404    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.6412    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.6226   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    0.5926    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.0278   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3939    0.6629    0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2054    0.7704    0.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5957   -0.2115   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.0734   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.2152    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.9584    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.6187   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.0246    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.4528   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.1389    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.1998   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.0985    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.0076    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.9596    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.7837   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -1.9936   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -2.2408    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.0011   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1

> <INCHI_KEY>
GSXOAOHZAIYLCY-HSUXUTPPSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8588566664088975

> <JCHEM_AVERAGE_POLARIZABILITY>
20.778740900510897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516785343402928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754215696016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632905757293

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$