5464467
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 21 21  0     0  0  0  0  0  0999 V2000
   -0.0304    1.3411   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -2.7650   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -0.0209   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -2.8865    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -2.1704    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -4.1847   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -2.1113   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.7966   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.7100   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0152   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -2.1018   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -2.8332    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.7005   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.1836   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -3.8729   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.2043    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.6790    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -4.6604   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    1.7442   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -2.1886   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -2.3273    0.2055 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

$$$$