14410
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.7017    0.4679    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    1.6527    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    3.5321    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    2.3473    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    3.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14410

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
345

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBwIAAAHAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAACgBAAAABqAQAkAAABoAABACAAABAAAACCAAgIAQAiAAECKgMJiKEMBqCOCCkwBEIqheAQAAAABAEAIAgBAEAIAgBAEAIAgAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene

>  <PUBCHEM_IUPAC_NAME>
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4,5-pentakis(bromanyl)-6-[2,3,4,5,6-pentakis(bromanyl)phenoxy]benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22

>  <PUBCHEM_IUPAC_INCHIKEY>
WHHGLZMJPXIBIX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10.4

>  <PUBCHEM_EXACT_MASS>
959.16804

>  <PUBCHEM_MOLECULAR_FORMULA>
C12Br10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
959.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
949.1783

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
12  14  8
12  16  8
13  15  8
13  17  8
14  20  8
15  21  8
16  18  8
17  19  8
18  22  8
19  23  8
20  22  8
21  23  8

$$$$
