60072555
  -OEChem-05142404022D

 14 13  0     0  0  0  0  0  0999 V2000
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60072555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAUCAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-aminooxy-4-oxo-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-aminooxy-4-oxobut-2-enoic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-azanyloxy-4-oxidanylidene-but-2-enoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NO4/c5-9-4(8)2-1-3(6)7/h1-2H,5H2,(H,6,7)/b2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
ABXDYVKTTNUFPW-UPHRSURJSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
131.02185764

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
131.09

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C\C(=O)ON)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.02185764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$