66524104
  -OEChem-04192415442D

 11  9  0     0  0  0  0  0  0999 V2000
    1.9151    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3301    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
66524104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgOAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAAACAAAAACIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-but-2-enedioate;iron

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioate;iron

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioate;iron

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioate;iron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioate;iron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
iron;fumarate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/p-2/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
OOPLWEDSEDELIX-TYYBGVCCSA-L

> <PUBCHEM_EXACT_MASS>
169.930244

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2FeO4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
169.90

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)[O-])C(=O)[O-].[Fe]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)[O-])\C(=O)[O-].[Fe]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.930244

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$