
 CHEMBL2037456

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2547    1.1937   -0.0676 C   0  0  0  0  0
   -2.3140    0.3136   -0.0262 C   0  0  0  0  0
   -1.7947   -1.3245    0.0457 S   0  0  0  0  0
   -0.1174   -0.8302    0.0203 C   0  0  0  0  0
    0.0056    0.5328   -0.0408 C   0  0  0  0  0
    1.6771    1.0400   -0.0666 S   0  0  0  0  0
    2.1731   -0.5854    0.0047 C   0  0  0  0  0
    1.1477   -1.4941    0.0472 C   0  0  0  0  0
    1.2975   -3.3786    0.1307 Br  0  0  0  0  0
    4.0031   -1.0291    0.0206 Br  0  0  0  0  0
   -3.7330    0.5829   -0.0351 C   0  0  0  0  0
   -4.6693   -0.2000    0.0014 O   0  0  0  0  0
   -3.9825    1.9174   -0.0938 O   0  0  0  0  0
   -1.3715    2.5356   -0.1272 O   0  0  0  0  0
   -4.9653    1.9396   -0.0928 H   0  0  0  0  0
   -2.3170    2.7921   -0.1364 H   0  0  0  0  0
  1  2  2  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 14 16  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2037456

>  <PubChem CID>
66561717

>  <Formula>
C7H2Br2O3S2

>  <Molecular Weight>
358.018000

>  <IUPAC Name>
5,6-dibromo-3-hydroxythieno[3,2-b]thiophene-2-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1(=C(SC2=C1SC(=C2Br)Br)C(=O)O)O

>  <Isomeric SMILES>
C1(=C(SC2=C1SC(=C2Br)Br)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C7H2Br2O3S2/c8-1-3-4(14-6(1)9)2(10)5(13-3)7(11)12/h10H,(H,11,12)

>  <InChI Key>
CCFHQQFXVCRZQD-UHFFFAOYSA-N

