6488
 OpenBabel05082101102D

 25 24  0  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
    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
    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
    7.7331   -0.0070    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
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  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 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6488

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgBQAAABjACBgAADAALAAAAIAAEQEAAAAAAAAAAAAAEAACCgABIAgAAEAAAABSIAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-N-carbamoyl-2-ethyl-butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-N-carbamoyl-2-ethylbutanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-<I>N</I>-carbamoyl-2-ethylbutanamide

>  <PUBCHEM_IUPAC_NAME>
2-bromo-N-carbamoyl-2-ethylbutanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-2-bromanyl-2-ethyl-butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-N-carbamoyl-2-ethyl-butyramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
OPNPQXLQERQBBV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
236.01604

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H13BrN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
237.09

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

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

>  <PUBCHEM_CACTVS_TPSA>
72.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.01604

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
