60160948
  -OEChem-04162403002D

 12  9  0     0  0  0  0  0  0999 V2000
    3.4641    1.3660    0.0000 Zn  0  0  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
    2.5981    0.8660    0.0000 O   0  0  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
    1.7320    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
    1.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
87.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMYAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoroacetic acid;zinc;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid;zinc;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoroacetic acid;zinc;hydrate

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoroacetic acid;zinc;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)ethanoic acid;zinc;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid;zinc;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2HF3O2.H2O.Zn/c3-2(4,5)1(6)7;;/h(H,6,7);1H2;

> <PUBCHEM_IUPAC_INCHIKEY>
SHIDMOBVDQFHSL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
195.932570

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3F3O3Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
197.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(F)(F)F)O.O.[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(F)(F)F)O.O.[Zn]

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.932570

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$