57371487
  -OEChem-04202400192D

 18 14  0     0  0  0  0  0  0999 V2000
    3.4641    1.3660    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57371487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
77.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgOcAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
barium(2+);2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
barium(2+);2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
barium(2+);2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_NAME>
barium(2+);2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
barium(2+);2,2,2-tris(fluoranyl)ethanoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
barium(2+);2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2HF3O2.Ba.H2O/c2*3-2(4,5)1(6)7;;/h2*(H,6,7);;1H2/q;;+2;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
LBXJTVTUBQITFJ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
381.885889

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2BaF6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
381.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2]

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.885889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$