57292281
  CDK     1203211124

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3173    0.2863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  8  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 11  3  0  0  0  0 
  9 10  2  0  0  0  0 
M  END
> <ID>
CHEBI:187150

> <NAME>
BBT(OH)2

> <STAR>
2

> <IUPAC_NAME>
4-thiophen-2-ylbut-3-yne-1,2-diol

> <FORMULA>
C8H8O2S

> <MASS>
168.210

> <MONOISOTOPIC_MASS>
168.02450

> <CHARGE>
0

> <SMILES>
S1C(=CC=C1)C#CC(O)CO

> <INCHI>
InChI=1S/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2

> <INCHIKEY>
DJUPJQDYDPZCJZ-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000350

$$$$