58952822
  -OEChem-05032422042D

 16 11  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Rf  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 Rf  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   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
    6.3301   -0.2500    0.0000 C   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
    7.1962    0.2500    0.0000 C   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
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58952822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;rutherfordium;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;rutherfordium;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;rutherfordium;yttrium

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;rutherfordium;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;rutherfordium;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;rutherfordium;yttrium

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

> <PUBCHEM_IUPAC_INCHIKEY>
JDEGJHBUVMXJMH-MBCFVHIPSA-N

> <PUBCHEM_EXACT_MASS>
828.07

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4O4Rf2Y2

> <PUBCHEM_MOLECULAR_WEIGHT>
828.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)O.[Y].[Y].[Rf].[Rf]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)\C(=O)O.[Y].[Y].[Rf].[Rf]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
828.07

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  6
2  4  6
3  5  6
4  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$