 
  Mrv0541 02241222172D          
 
 10  9  0  0  1  0            999 V2000
   17.4176   -9.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7092   -9.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591   -9.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2508   -9.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424   -9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924   -9.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7092  -10.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591   -8.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6674  -10.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8341  -10.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000865

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
OTOIIPJYVQJATP-BYPYZUCNSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.359601053217974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.48710460333333305

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.75748740826327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
34.008199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-pantoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
