HI5
  Mrv0541 02241213432D          

 22 21  0  0  0  0            999 V2000
    0.7896   -1.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6394    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  8 22  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07898

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COC(=O)CCC)(COP(O)(O)(O)O)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
YBSWGBVCGAZBHG-SECBINFHSA-N

> <FORMULA>
C11H23O9P

> <MOLECULAR_WEIGHT>
330.2687

> <EXACT_MASS>
330.107968846

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015777443029037535

> <JCHEM_AVERAGE_POLARIZABILITY>
31.588416038926347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(butanoyloxy)-3-[(tetrahydroxy-lambda5-phosphanyl)oxy]propan-2-yl butanoate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.1614999999999987

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.096515349046397

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795060895285827

> <JCHEM_PKA_STRONGEST_BASIC>
-5.249499210716788

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
71.5189

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-[(tetrahydroxyphosphoranyl)oxy]-1,2-propanediyl dibutanoate

> <SYNONYMS>
2-(butyryloxy)-1-{[(tetrahydroxyphosphoranyl)oxy]methyl}ethyl butyrate

$$$$