22118539
  -OEChem-04252414482D

 14 13  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   2  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22118539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQAAAACCjBgAQACABAAAAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAAAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-fluoro-butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-fluorobutanedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-fluorobutanedioate

> <PUBCHEM_IUPAC_NAME>
2-amino-3-fluorobutanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-fluoranyl-butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-fluoro-succinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6FNO4/c5-1(3(7)8)2(6)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
WKTWOKOOUAZXQP-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
149.01243577

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4FNO4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
149.08

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.01243577

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
7  6  3

$$$$