21126024
  -OEChem-05032421582D

 23 23  0     1  0  0  0  0  0999 V2000
    5.4641   -2.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  3  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21126024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBACAABrBShmAIwBoAAAgCQBiBCAAAiAAAgIAQAiAAECKgItiKCERKAcAAkwBEImh+AwAAOIAAAEAAgBABAAAAgAEAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-3-hydroxy-butanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-hydroxybutanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methylidene]-3-oxidanyl-butanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(3,5-dibromo-4-hydroxy-benzylidene)-3-hydroxy-succinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H6Br2N2O2/c12-8-2-6(3-9(13)11(8)17)1-7(4-14)10(16)5-15/h1-3,10,16-17H/b7-1-

> <PUBCHEM_IUPAC_INCHIKEY>
KGIWZEACRFSATF-XFSBKJJWSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
357.87755

> <PUBCHEM_MOLECULAR_FORMULA>
C11H6Br2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1Br)O)Br)C=C(C#N)C(C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1Br)O)Br)/C=C(/C#N)\C(C#N)O

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.87960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
12  14  8
13  14  8
15  4  3
7  10  8
7  9  8
9  13  8

$$$$