5280673
  -OEChem-05052419192D

 20 19  0     0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADAihgAIACABAAgCIAizSyAAAAAAgAAAICAGAAEgKBAAAAQAAUAAAQAAIkcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]-2-butenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-amino-3-[(<I>Z</I>)-3-oxoprop-1-enyl]but-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-azanyl-3-[(Z)-3-oxidanylideneprop-1-enyl]but-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-amino-3-[(Z)-3-ketoprop-1-enyl]but-2-enedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-

> <PUBCHEM_IUPAC_INCHIKEY>
KACPVQQHDVBVFC-OIFXTYEKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
185.03242232

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
185.13

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.03242232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$