Mrv0541 05041410242D          

 23 22  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  6  0  0  0
  9  6  1  0  0  0  0
 10  3  1  6  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  6  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04773

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)CC(=O)O[C@]([H])(C)CC(=O)O[C@]([H])(C)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1

> <INCHI_KEY>
WGAHBMKAEWUQKL-OPRDCNLKSA-N

> <FORMULA>
C13H22O7

> <MOLECULAR_WEIGHT>
290.3096

> <EXACT_MASS>
290.136553058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.675958941544693e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.956990091582355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-{[(2R)-4-methoxy-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3R)-3-hydroxybutanoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.31381830733333305

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.407216648531545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834379323016

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
68.177

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

$$$$