5462172
  -OEChem-04262416302D

 17 16  0     0  0  0  0  0  0999 V2000
    6.0010   -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
    2.5369   -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
    6.8671    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
    5.1350    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
    4.2690   -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
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    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
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgCIAKDSCAAAAAAgAAAICAEAAEgABBQIAAAAUAAEoAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-oxohex-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-oxo-2-hexenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-oxohex-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4-oxohex-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-oxidanylidenehex-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-ketohex-2-enedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
SOXXPQLIZIPMIZ-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
158.02152329

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
158.11

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

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

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.02152329

> <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>
1

> <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

$$$$