
 MLS000044646

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.3067   -0.9185    0.0997 C   0  0  0  0  0
    2.8376    0.0732    0.0756 S   0  0  0  0  0
    2.1631   -0.2015   -1.1829 O   0  0  0  0  0
    2.1674   -0.1333    1.3490 O   0  0  0  0  0
    3.4393    1.7543    0.0292 C   0  0  0  0  0
    2.4973    2.7090    0.0049 N   0  0  0  0  0
    2.9629    3.9701   -0.0306 C   0  0  0  0  0
    4.3140    4.2715   -0.0416 C   0  0  0  0  0
    5.2062    3.2082   -0.0143 C   0  0  0  0  0
    4.7757    1.9190    0.0220 N   0  0  0  0  0
    6.7044    3.4822   -0.0252 C   0  0  0  0  0
    7.3352    2.9880    1.0766 F   0  0  0  0  0
    7.3304    2.9271   -1.1004 F   0  0  0  0  0
    7.0134    4.8101   -0.0631 F   0  0  0  0  0
    1.9315    4.9980   -0.0570 C   0  0  0  0  0
    0.5502    4.9652   -0.0533 C   0  0  0  0  0
    0.1102    6.3102   -0.0899 C   0  0  0  0  0
    1.2469    7.0825   -0.1138 C   0  0  0  0  0
    2.3560    6.2985   -0.0941 O   0  0  0  0  0
    4.8878   -0.6825    0.9933 H   0  0  0  0  0
    4.8850   -0.7306   -0.8070 H   0  0  0  0  0
    4.0036   -1.9678    0.1282 H   0  0  0  0  0
    4.6590    5.2999   -0.0705 H   0  0  0  0  0
   -0.0578    4.0705   -0.0272 H   0  0  0  0  0
   -0.9088    6.6709   -0.0979 H   0  0  0  0  0
    1.4272    8.1483   -0.1439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
M  END

>  <Chemical Name>
MLS000044646

>  <PubChem CID>
3237865

>  <Formula>
C10H7F3N2O3S

>  <Molecular Weight>
292.232000

>  <IUPAC Name>
4-(furan-2-yl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=CO2

>  <Isomeric SMILES>
CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=CO2

>  <InChI Std. ID>
InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3

>  <InChI Key>
DYLWYHLPRCPPQD-UHFFFAOYSA-N

