
 CHEMBL2158321

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.5993   -1.0347   -0.7291 C   0  0  0  0  0
    0.6945   -0.5329   -0.8830 C   0  0  0  0  0
    1.4928   -0.2941    0.2421 C   0  0  0  0  0
    0.9846   -0.5486    1.5207 C   0  0  0  0  0
   -0.3089   -1.0510    1.6731 C   0  0  0  0  0
   -1.0884   -1.2901    0.5469 C   0  0  0  0  0
   -2.3301   -1.7693    0.6940 F   0  0  0  0  0
    3.1351    0.3639    0.0531 S   0  0  0  0  0
    4.0424   -1.2017   -0.1764 C   0  0  0  0  0
    5.4989   -0.9087   -0.4033 C   0  0  0  0  0
    6.4455   -1.1699    0.5108 C   0  0  0  0  0
    7.8570   -0.8508    0.2141 C   0  0  0  0  0
    8.7321   -1.1060    1.0332 O   0  0  0  0  0
    8.1329   -0.2141   -1.1071 C   0  0  0  0  0
    7.0932   -0.0285   -1.9286 C   0  0  0  0  0
    5.7922   -0.3731   -1.6509 O   0  0  0  0  0
    9.4249    0.1513   -1.4252 O   0  0  0  0  0
   -1.2294   -1.2212   -1.5932 H   0  0  0  0  0
    1.0689   -0.3228   -1.8823 H   0  0  0  0  0
    1.5866   -0.3516    2.4045 H   0  0  0  0  0
   -0.7144   -1.2505    2.6599 H   0  0  0  0  0
    3.6373   -1.7466   -1.0359 H   0  0  0  0  0
    3.9003   -1.8274    0.7118 H   0  0  0  0  0
    6.2401   -1.5984    1.4830 H   0  0  0  0  0
    7.1576    0.4174   -2.9113 H   0  0  0  0  0
    9.4271    0.5762   -2.2979 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 17 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158321

>  <PubChem CID>
351037

>  <Formula>
C12H9FO3S

>  <Molecular Weight>
252.259000

>  <IUPAC Name>
2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxypyran-4-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1F)SCC2=CC(=O)C(=CO2)O

>  <Isomeric SMILES>
C1=CC(=CC=C1F)SCC2=CC(=O)C(=CO2)O

>  <InChI Std. ID>
InChI=1S/C12H9FO3S/c13-8-1-3-10(4-2-8)17-7-9-5-11(14)12(15)6-16-9/h1-6,15H,7H2

>  <InChI Key>
AJMZFXUDUORRMI-UHFFFAOYSA-N

