20984
  -OEChem-06292403252D

 23 22  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethylpentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-dimethylpentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethylpentanedioic acid

> <PUBCHEM_IUPAC_NAME>
3,3-dimethylpentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethylpentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-dimethylglutaric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
DUHQIGLHYXLKAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
160.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$
