6618
  -OEChem-12190813172D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    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    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    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
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAHAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBACAABrgSAmAAyBoAAAgCAAiBCAAACAAAgIAQAiAAECKgIJiKCERKAcAAkwBEImheAwPAPoAAAEAAgBABAAAAgAEAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxyphenyl)-1-methylethyl]phenol

> <PUBCHEM_IUPAC_NAME>
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
7.3

> <PUBCHEM_EXACT_MASS>
543.752987

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12Br4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
543.87058

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.75708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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_SUBSTANCE_ID>
1919958

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC01689786

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=35265">Acros Organics 35265</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A17395">Alfa-Aesar A17395</A>
<a target=_blank href="https://login.specs.net/search_id_query.php?compound_id=AE-848/31937067">Specs AE-848/31937067</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
79-94-7
ZINC01689786

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-94-7

> <PUBCHEM_XREF_EXT_ID>
ZINC01689786

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=1689786

> <PUBCHEM_CID_ASSOCIATIONS>
6618  1

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
13  19  8
14  16  8
15  17  8
16  20  8
17  21  8
18  20  8
19  21  8
8  12  8
8  14  8
9  13  8
9  15  8

$$$$