11848
  -OEChem-05302104172D

 20 19  0     1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    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 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  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  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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>
11848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,3-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethylbutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethylsuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
KLZYRCVPDWTZLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
146.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
146.14

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
5  7  3
6  8  3

$$$$
