5459864
  -OEChem-04192423512D

 18 17  0     0  0  0  0  0  0999 V2000
    8.5991   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACAiBgAAACABAAgCIACTSSAAAAAAAAgAICACAAEAKBAAAAQAAEAAAAAAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-2-aminohexa-2,4-dienedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-2-aminohexa-2,4-dienedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-2-aminohexa-2,4-dienedioic acid

> <PUBCHEM_IUPAC_NAME>
(2Z,4E)-2-aminohexa-2,4-dienedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-2-azanylhexa-2,4-dienedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-2-aminomuconic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-

> <PUBCHEM_IUPAC_INCHIKEY>
ZRHONLCTYUYMIQ-TZFCGSKZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
157.03750770

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
157.12

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.03750770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$