6489
  -OEChem-05042406232D

 30 29  0     0  0  0  0  0  0999 V2000
    4.2320   -1.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgBQAAABjACBgAADAALAAAAIAAEQEAAAAAAAAAAAAAEAACCgABIAgAAEAAAIFSIAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(acetylcarbamoyl)-2-bromo-2-ethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[acetamido(oxo)methyl]-2-bromo-2-ethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-N-(ethanoylcarbamoyl)-2-ethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(acetylcarbamoyl)-2-bromo-2-ethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
SAZUGELZHZOXHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
278.02660

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
279.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)(C(=O)NC(=O)NC(=O)C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(C(=O)NC(=O)NC(=O)C)Br

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.02660

> <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

$$$$