Mrv1718009231818302D          

 11 10  0  0  0  0            999 V2000
   -1.4272   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04377

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
NPOAOTPXWNWTSH-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.545141112043254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.7482412409999999

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.435120601836896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6777896096277964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082279564358467

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
34.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglutol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04377

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meglutol

> <SYNONYMS>
3-hydroxy-3-methylglutaric acid; Dicrotalic acid; Meglutol

$$$$