71721499
  -OEChem-05072423382D

 35 36  0     0  0  0  0  0  0999 V2000
   10.7957    0.9008    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7957   -2.6097    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -1.6634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -0.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962    0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABgGAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAB+AAAGgRAAAABLASA2AAyAcAAAAiMAqBSAAADAIAkCBRAiBkAAOgIIDKgFBCAIQAggAAoi5cIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)octan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4,6-dibromo-2-thieno[2,3-c]thiophenyl)-1-octanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)octan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)octan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4,6-bis(bromanyl)thieno[2,3-c]thiophen-2-yl]octan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)octan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16Br2OS2/c1-2-3-4-5-6-7-10(17)11-8-9-12(18-11)14(16)19-13(9)15/h8H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PVGRNELNZUKTEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
423.89888

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16Br2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)C1=CC2=C(SC(=C2S1)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)C1=CC2=C(SC(=C2S1)Br)Br

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.90093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
15  16  8
15  17  8
15  18  8
17  19  8
3  13  8
3  17  8
4  18  8
4  19  8

$$$$