5464467
  -OEChem-10101305032D

 21 21  0     0  0  0  0  0  0999 V2000
    6.0010   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.9050    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 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAUCAAADASBgAABAABQAgCIAqBSQAIAAAAgIAAACABAAEgIAAAAAAAAQAABQAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[amino-(hydroxyamino)methylene]-2,6-dihydroxy-cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[amino-(hydroxyamino)methylidene]-2,6-dihydroxy-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME>
4-[amino-(hydroxyamino)methylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[azanyl-(oxidanylamino)methylidene]-2,6-bis(oxidanyl)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[amino-(hydroxyamino)methylene]-2,6-dihydroxy-cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,9-11,13H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
XNZIUZXTCXGBPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
184.048407

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
184.14942

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)C(=CC1=C(N)NO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)C(=CC1=C(N)NO)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.048407

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
56

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$