2792158
  -OEChem-05251317532D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301    5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    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
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    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
    3.7320   -2.2500    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   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    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
    5.2520    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    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
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2792158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBUAAABrAyhmAIyxoLQRACJAiVSUwKCCAAhIgQoiABHbKoOJiLEsZ+HOCjm1BnY6heQ0GEOABCCEgAIEAAAIQQkABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromo-2,6-dimethyl-phenoxy)-N-(2-methoxy-4-nitro-phenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromo-2,6-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-bromo-2,6-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromanyl-2,6-dimethyl-phenoxy)-N-(2-methoxy-4-nitro-phenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromo-2,6-dimethyl-phenoxy)-N-(2-methoxy-4-nitro-phenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrN2O5/c1-10-6-12(18)7-11(2)17(10)25-9-16(21)19-14-5-4-13(20(22)23)8-15(14)24-3/h4-8H,9H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MUKZLXNEMCYSPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
408.032084

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
409.23128

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC)C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC)C)Br

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.032084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  19  8
12  21  8
13  16  8
14  16  8
19  22  8
21  24  8
22  23  8
23  24  8
9  10  8
9  11  8

$$$$