439958
  -OEChem-08302218123D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.0808   -0.2621   -0.0110 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.1263   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    1.3395   -1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.9421    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.5080   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.2072    1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.9826    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.7178    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.6478   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021    0.5110   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.1505    0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2954    1.0111   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911    0.7490   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6775    0.4091    0.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4753   -0.1655    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.9253   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.0370    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.9557    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.0385   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    1.0934   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.4028    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0951   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9941   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.5176   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.6940    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.8989   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.0454    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -1.1603    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.2683   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  2  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 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)[C@H](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/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
VFRROHXSMXFLSN-SLPGGIOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030139655455496624

> <JCHEM_AVERAGE_POLARIZABILITY>
20.665984709858105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517719069199418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577232264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957127

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldohexose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$