5236
 OpenBabel05082101102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5236

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
37.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAAAACAgAAACAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-fluoroacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-fluoroacetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoroacetate

>  <PUBCHEM_IUPAC_NAME>
2-fluoroacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluoroacetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
QEWYKACRFQMRMB-UHFFFAOYSA-M

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
77.003882

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H2FO2-

>  <PUBCHEM_MOLECULAR_WEIGHT>
77.03

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])F

>  <PUBCHEM_CACTVS_TPSA>
40.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.003882

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
