6433512
  -OEChem-04242409412D

 11  9  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8700    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  3   1   2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6433512

> <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>
AAADcQBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAAACAAAAACIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;fumarate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.Ca/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>
HDRTWMBOUSPQON-TYYBGVCCSA-L

> <PUBCHEM_EXACT_MASS>
153.9578994

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2CaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
154.13

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

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

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.9578994

> <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

$$$$