1299
  -OEChem-05052409072D

 23 23  0     1  0  0  0  0  0999 V2000
    2.5369    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACCjBgAQBCAPAAgCIAAHWWACAAAAAAAAAAIGIAECCQAgAAAAUQAAKFyIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(5-fluoro-2,4-dioxo-1-pyrimidinyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(5-fluoro-2,4-diketo-pyrimidin-1-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DBWPFHJYSTVBCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
217.04988391

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
217.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.04988391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
14  15  8
6  11  8
6  12  8
10  7  3
8  11  8
8  15  8

$$$$