10964458
  -OEChem-04242423522D

  8  7  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0070    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  ISO  1   8   3
M  END
> <PUBCHEM_COMPOUND_CID>
10964458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tritio 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid tritio ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
tritio 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME>
tritio 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tritio 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid tritio ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hT

> <PUBCHEM_IUPAC_INCHIKEY>
DTQVDTLACAAQTR-MNYXATJNSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
116.00108801

> <PUBCHEM_MOLECULAR_FORMULA>
C2HF3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
116.03

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]OC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.00108801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$