53797116
  -OEChem-05082416382D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  3  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53797116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcCAAADAyhkAIwwIByQgCpA6RyQwCSBAAgAgA4iAEQZNoINCaAkZGAcABkuAAI2YcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazono]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-4-[(4-nitrophenyl)hydrazono]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O4/c17-8-9-7-11(3-6-13(9)18)15-14-10-1-4-12(5-2-10)16(19)20/h1-7,14,17H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
HVFULPRAOZUYNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
273.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
273.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)CO)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)CO)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  19  8
16  20  8
18  19  8
18  20  8
6  9  1

$$$$