5280451
  -OEChem-02070814292D

 13 12  0     0  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACACBgAAACABAAgCIACHSGACAAAAAAAAICAAAAEAABAAAAAAAEAAAEAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-amino-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-amino-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-amino-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-amino-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-amino-4-keto-but-2-enoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-/f/h7H,5H2

> <PUBCHEM_CACTVS_XLOGP>
-1.1

> <PUBCHEM_EXACT_MASS>
115.026943

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
115.0874

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)/C(=O)N

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.026943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
39289572

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
4444106

> <PUBCHEM_XREF_EXT_ID>
4444106

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.4444106.html

> <PUBCHEM_CID_ASSOCIATIONS>
5280451  1

$$$$