36159
  -OEChem-05082422232D

 23 24  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwIAAAHAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAAAABqASAkAAwBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAQAAAABAEAIAgBAEAIAgBAEAIAgAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <PUBCHEM_IUPAC_NAME>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,4-bis(bromanyl)phenoxy]-2,4,5-tris(bromanyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
563.62163

> <PUBCHEM_MOLECULAR_FORMULA>
C12H5Br5O

> <PUBCHEM_MOLECULAR_WEIGHT>
564.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.62573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
7  10  8
7  9  8
8  11  8
8  12  8
9  14  8

$$$$