6433164
  -OEChem-05251313072D

 11  9  0     0  0  0  0  0  0999 V2000
    4.6289   -1.0171    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.7280   -1.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.0422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6618    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0958    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  9  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6433164

> <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>
ferrous;(E)-but-2-enedioate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferrous;fumarate

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

> <PUBCHEM_IUPAC_INCHIKEY>
PMVSDNDAUGGCCE-TYYBGVCCSA-L

> <PUBCHEM_EXACT_MASS>
169.930246

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2FeO4

> <PUBCHEM_MOLECULAR_WEIGHT>
169.90128

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)[O-])C(=O)[O-].[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.930246

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$