106511105
  -OEChem-06192423242D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7320   -3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   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
    2.8660   -1.7500    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
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    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
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  3  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106511105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQAAABrAiBmAAywILAAACYBiVSUACCAAAhAgQAiAEAZKgIoCLAkZGEIAhglADIyhcQgEAOAAAiQAAAgAAAAESAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromo-3,5-dimethyl-phenyl)-2-cyano-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromo-3,5-dimethylphenyl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromanyl-3,5-dimethyl-phenyl)-2-cyano-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromo-3,5-dimethyl-phenyl)-2-cyano-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11BrN2O/c1-7-5-9(6-8(2)11(7)12)14-10(15)3-4-13/h5-6H,3H2,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BQMBILATZVSPKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
266.00548

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
267.12

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

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

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.00548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5  8  8
5  9  8
6  10  8
6  9  8
7  10  8
7  8  8

$$$$
