10865226
  -OEChem-05112405512D

 15 12  0     0  0  0  0  0  0999 V2000
    6.0010    5.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.5185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.0185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0185    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10865226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
41

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAIAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAABAACAgAACAAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetyl bromide;tribromoalumane

> <PUBCHEM_IUPAC_CAS_NAME>
acetyl bromide;tribromoalumane

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetyl bromide;tribromoalumane

> <PUBCHEM_IUPAC_NAME>
acetyl bromide;tribromoalumane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoyl bromide;tris(bromanyl)alumane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetyl bromide;tribromoalumane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3BrO.2Al.6BrH/c1-2(3)4;;;;;;;;/h1H3;;;6*1H/q;2*+3;;;;;;/p-6

> <PUBCHEM_IUPAC_INCHIKEY>
DHGBTEFPVNJAKO-UHFFFAOYSA-H

> <PUBCHEM_EXACT_MASS>
655.40368

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3Al2Br7O

> <PUBCHEM_MOLECULAR_WEIGHT>
656.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)Br.[Al](Br)(Br)Br.[Al](Br)(Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)Br.[Al](Br)(Br)Br.[Al](Br)(Br)Br

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
649.40983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$