Mrv1652309241918162D          

 10  9  0  0  0  0            999 V2000
 9985.0292 9984.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3157 9984.4427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.6016 9984.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8873 9984.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6016 9985.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3157 9983.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7442 9984.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4591 9984.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4413 9985.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6165 9985.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00376

> <DATABASE_NAME>
YMDB

> <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_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.359601053217895

> <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

> <YMDB_ID>
YMDB00376

> <GENERIC_NAME>
(R)-Pantoic acid

> <SYNONYMS>
(R)-Pantoate; Pantoate; Pantoic acid

$$$$