57518254
  -OEChem-04262412122D

 16 14  0     0  0  0  0  0  0999 V2000
    2.7020    1.0000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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>
57518254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAGAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;trichlorolanthanum

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;trichlorolanthanum

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;tris(chloranyl)lanthanum

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;trichlorolanthanum

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

> <PUBCHEM_IUPAC_INCHIKEY>
HERBNKNFYRBWAU-MBCFVHIPSA-K

> <PUBCHEM_EXACT_MASS>
359.823880

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4Cl3LaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
361.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)O.Cl[La](Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)\C(=O)O.Cl[La](Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.823880

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$