11701
  -OEChem-03311014132D

 20 19  0     0  0  0  0  0  0999 V2000
    6.8671   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylsuccinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)

> <PUBCHEM_NIST_INCHIKEY>
GOHPTLYPQCTZSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
146.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
146.1412

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.057909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$