
 CHEMBL596352

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7749    0.2197    0.2321 C   0  0  0  0  0
   -1.0537    1.3855    0.1666 C   0  0  0  0  0
    0.3405    1.1572    0.0152 C   0  0  0  0  0
    0.6601   -0.1907   -0.0292 C   0  0  0  0  0
   -0.7646   -1.1483    0.1097 S   0  0  0  0  0
    1.9719   -0.8191   -0.2031 C   0  0  0  0  0
    2.9288   -0.2181   -0.7004 O   0  0  0  0  0
    2.1817   -2.2556    0.2278 C   0  0  0  0  0
    2.3003   -2.2956    2.1657 Br  0  0  0  0  0
    1.5966    2.5798   -0.0773 Br  0  0  0  0  0
   -1.8749    3.0877    0.2729 Br  0  0  0  0  0
   -2.8443    0.1015    0.3454 H   0  0  0  0  0
    3.1395   -2.6223   -0.1516 H   0  0  0  0  0
    1.3934   -2.9311   -0.1054 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596352

>  <PubChem CID>
22712543

>  <Formula>
C6H3Br3OS

>  <Molecular Weight>
362.861000

>  <IUPAC Name>
2-bromo-1-(3,4-dibromothiophen-2-yl)ethanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=C(C(=C(S1)C(=O)CBr)Br)Br

>  <Isomeric SMILES>
C1=C(C(=C(S1)C(=O)CBr)Br)Br

>  <InChI Std. ID>
InChI=1S/C6H3Br3OS/c7-1-4(10)6-5(9)3(8)2-11-6/h2H,1H2

>  <InChI Key>
BJDAJEITGHVUFQ-UHFFFAOYSA-N

