45257819
  -OEChem-05112413442D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4641   -3.5950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    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
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    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
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  3  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBACAABrASBmAAwBoAAAgCQBiBCAAAiAAAgIAQIiAAECKgIpiKCERKAcAAkwBEImh+AwAAOYAAAEAAgBADAAAAgAEAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-2-(3,5-dibromo-4-hydroxy-phenyl)vinyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]ethenyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(3,5-dibromo-4-hydroxy-phenyl)vinyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9Br2NO/c16-13-7-12(8-14(17)15(13)19)6-3-10-1-4-11(9-18)5-2-10/h1-8,19H/b6-3+

> <PUBCHEM_IUPAC_INCHIKEY>
GAFNAGTXMUCTID-ZZXKWVIFSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
378.90304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9Br2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
379.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=C(C(=C2)Br)O)Br)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=C(C(=C2)Br)O)Br)C#N

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.90509

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  11  8
11  13  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
5  10  8
5  9  8
6  14  8
6  15  8
9  12  8

$$$$