5359280
  -OEChem-05132420122D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAUCAAADATBgAQAAABQAACIAqBWQAAAAAAgAAAICIEAAEgIAAAAAQAAAAAAgAAIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-[(oxidanylamino)methylidene]cyclohexa-2,4-dien-1-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
GFCNBJDXQMZOOC-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
137.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
137.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CNO)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C/C(=C\NO)/C(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.047678466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$