Mrv0541 02231219322D          

 11 10  0  0  0  0            999 V2000
   18.1778   -3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938   -4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9772   -4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086975

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
DUHQIGLHYXLKAE-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.486534488117238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylpentanedioic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6331519139999997

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.802910753385934

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037413470474595

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β,β-dimethylglutaric acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086975

> <GENERIC_NAME>
3,3-Dimethylglutaric acid

$$$$