71
  -OEChem-04262403392D

 19 18  0     0  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   -1.2500    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
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    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
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    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
    9.1360    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAAGITgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxohexanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxohexanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-oxohexanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-oxohexanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidenehexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketoadipic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
160.03717335

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
160.12

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

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

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.03717335

> <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

$$$$