24979917
  -OEChem-04262417012D

 54 56  0     0  0  0  0  0  0999 V2000
    2.0000   -4.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    4.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    3.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    4.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234    5.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686    4.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    2.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7686    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    3.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgBQAAABrEzhmAYyxoPABACIAiVSUAKCCAAhIgQIiADO7KgPZiLEsb+XOCrk1hHa6heQ4PwOAAAhEAAKQAAAAEIgABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromo-2-methyl-phenyl)-2-[[2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]acetyl]-methyl-amino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-1-oxoethyl]-methylamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3<I>H</I>-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromanyl-2-methyl-phenyl)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanoyl-methyl-amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromo-2-methyl-phenyl)-2-[[2-(2,2-dimethylcoumaran-7-yl)oxyacetyl]-methyl-amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25BrN2O4/c1-14-10-16(23)8-9-17(14)24-19(26)12-25(4)20(27)13-28-18-7-5-6-15-11-22(2,3)29-21(15)18/h5-10H,11-13H2,1-4H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BUUGCTAXMFLFDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
460.09977

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
461.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.09977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
10  15  8
11  14  8
14  16  8
15  17  8
16  17  8
23  24  8
23  25  8
24  26  8
25  28  8
26  29  8
28  29  8

$$$$