20038987
  CDK     0416232200

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.8696   -2.6428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3 15  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  9 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
M  END
> <ID>
CHEBI:195107

> <NAME>
4-(Thien-2-ylmethyl)benzoic acid

> <STAR>
2

> <IUPAC_NAME>
4-(thiophen-2-ylmethyl)benzoic acid

> <FORMULA>
C12H10O2S

> <MASS>
218.270

> <MONOISOTOPIC_MASS>
218.04015

> <CHARGE>
0

> <SMILES>
S1C(CC2=CC=C(C=C2)C(O)=O)=CC=C1

> <INCHI>
InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)

> <INCHIKEY>
OAIBKSRZDOMJKZ-UHFFFAOYSA-N

$$$$