
 CID 44457579

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6542    1.1391   -1.9425 C   0  0  0  0  0
    3.1852    0.8690   -0.2136 S   0  0  0  0  0
    4.0217    2.3039    0.5490 C   0  0  0  0  0
    5.5066    2.2213    0.5224 C   0  0  0  0  0
    6.2315    2.5849   -0.5462 N   0  0  0  0  0
    7.5470    2.4231   -0.1158 O   0  0  0  0  0
    7.4834    1.9966    1.1790 C   0  0  0  0  0
    6.2529    1.8496    1.6177 N   0  0  0  0  0
    8.7766    1.8090    1.8783 C   0  0  0  0  0
    8.8013    0.5023    2.6659 C   0  0  0  0  0
   10.0612    0.4209    3.3800 N   0  0  0  0  0
   10.6326    1.5593    3.8654 C   0  0  0  0  0
   10.2650    2.7714    3.6597 N   0  0  0  0  0
    9.0441    2.9590    2.8530 C   0  0  0  0  0
   -0.5493   -0.2815   -1.6160 C   0  0  0  0  0
   -0.8536   -1.1486   -0.8040 O   0  0  0  0  0
   -1.1903    1.1021   -1.7630 C   0  0  0  0  0
   -2.5033    1.0222   -2.1238 F   0  0  0  0  0
   -1.1569    1.8150   -0.6021 F   0  0  0  0  0
   -0.5870    1.8830   -2.7044 F   0  0  0  0  0
    0.4403   -0.5485   -2.5060 O   0  0  0  0  0
    4.6972    0.8585   -2.1053 H   0  0  0  0  0
    3.4953    2.1810   -2.2322 H   0  0  0  0  0
    3.0327    0.5070   -2.5817 H   0  0  0  0  0
    3.6853    2.3582    1.5903 H   0  0  0  0  0
    3.6770    3.2216    0.0603 H   0  0  0  0  0
    9.5889    1.7860    1.1387 H   0  0  0  0  0
    8.7084   -0.3585    1.9941 H   0  0  0  0  0
    7.9749    0.4465    3.3853 H   0  0  0  0  0
   10.2643   -0.4513    3.8573 H   0  0  0  0  0
   11.5222    1.3573    4.4858 H   0  0  0  0  0
    8.1971    3.1034    3.5382 H   0  0  0  0  0
    9.1487    3.8956    2.2915 H   0  0  0  0  0
    0.7593   -1.4408   -2.2518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 21  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CID 44457579

>  <PubChem CID>
44457579

>  <Formula>
C10H13F3N4O3S

>  <Molecular Weight>
326.294000

>  <IUPAC Name>
3-(methylsulfanylmethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CSCC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CSCC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C8H12N4OS.C2HF3O2/c1-14-4-7-11-8(13-12-7)6-2-9-5-10-3-6;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3,(H,9,10);(H,6,7)

>  <InChI Key>
QLALQCQVMXPLIT-UHFFFAOYSA-N

