129051170
  -OEChem-06202408572D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7320   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQAAABrAiBmAAywILAAACIAiVSUACCAAAhAgQIiAAAZOgIICLAkZGEIAhglADIypcQgAAOQAAgUAACgACAAECgAAUAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromo-2,5-dimethyl-phenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromo-2,5-dimethylphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromo-2,5-dimethylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromo-2,5-dimethylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromanyl-2,5-dimethyl-phenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromo-2,5-dimethyl-phenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12BrNO/c1-4-11(14)13-10-6-7(2)9(12)5-8(10)3/h4-6H,1H2,2-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
BXBPLMBKUVLEHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
253.01023

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12BrNO

> <PUBCHEM_MOLECULAR_WEIGHT>
254.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1Br)C)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1Br)C)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.01023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
4  5  8
4  7  8
5  8  8
6  7  8
6  9  8
8  9  8

$$$$
