5339969
  -OEChem-04252400182D

 27 28  0     0  0  0  0  0  0999 V2000
    5.4641   -3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5339969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAEAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAABgAAAHgBYAAABjATBkgQ9sJJqEACoArJ3ZACChCkxAiIc+KE4ZNiIIOLAkZGEIAhgkALIyeYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-4-bromo-6-[[N'-(2-pyridyl)hydrazino]methylene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10BrN3O/c13-10-4-5-11(17)9(7-10)8-15-16-12-3-1-2-6-14-12/h1-8,15H,(H,14,16)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ONQRPMCVVMYTLD-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
291.00072

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)NNC=C2C=C(C=CC2=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)NN/C=C/2\C=C(C=CC2=O)Br

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.00072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
14  15  8
15  16  8
16  17  8
5  10  8
5  17  8

$$$$