
 UNII-KU4UTQ0410

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.9965   -1.3488    0.5711 C   0  0  0  0  0
    3.7592   -0.1612    1.4895 C   0  0  0  0  0
    3.9859    1.1339    0.8036 C   0  0  0  0  0
    3.0161    1.7806    0.1405 N   0  0  0  0  0
    3.6611    2.9280   -0.3273 O   0  0  0  0  0
    4.9553    2.8490    0.1042 C   0  0  0  0  0
    5.2047    1.7604    0.7970 N   0  0  0  0  0
    5.8498    3.9740   -0.2598 C   0  0  0  0  0
    7.2995    3.5115   -0.3931 C   0  0  0  0  0
    8.1272    4.6678   -0.6746 N   0  0  0  0  0
    7.8145    5.8687   -0.1106 C   0  0  0  0  0
    6.7598    6.1691    0.5561 N   0  0  0  0  0
    5.7963    5.0799    0.7973 C   0  0  0  0  0
   -0.4507    1.0642   -1.1183 C   0  0  0  0  0
   -1.3099    0.3428   -1.6151 O   0  0  0  0  0
   -0.7264    2.2620   -0.2023 C   0  0  0  0  0
   -1.7000    3.0864   -0.6736 F   0  0  0  0  0
   -1.1021    1.8833    1.0504 F   0  0  0  0  0
    0.3864    3.0357   -0.0448 F   0  0  0  0  0
    0.8747    0.8168   -1.3338 O   0  0  0  0  0
    5.0236   -1.3551    0.1907 H   0  0  0  0  0
    3.3199   -1.3245   -0.2900 H   0  0  0  0  0
    3.8271   -2.2860    1.1107 H   0  0  0  0  0
    4.4278   -0.2339    2.3552 H   0  0  0  0  0
    2.7348   -0.2009    1.8784 H   0  0  0  0  0
    5.5264    4.3927   -1.2230 H   0  0  0  0  0
    7.4022    2.7837   -1.2061 H   0  0  0  0  0
    7.6564    3.0286    0.5251 H   0  0  0  0  0
    9.1018    4.4903   -0.8964 H   0  0  0  0  0
    8.5832    6.6378   -0.2957 H   0  0  0  0  0
    5.9769    4.6759    1.8020 H   0  0  0  0  0
    4.7903    5.5168    0.8163 H   0  0  0  0  0
    1.4802    1.4381   -0.8549 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 20  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
UNII-KU4UTQ0410

>  <PubChem CID>
44274500

>  <Formula>
C10H13F3N4O3

>  <Molecular Weight>
294.234000

>  <IUPAC Name>
3-ethyl-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>
9

>  <Canonical SMILES>
CCC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CCC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C8H12N4O.C2HF3O2/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3,(H,9,10);(H,6,7)

>  <InChI Key>
DGWZWAJULKDIKA-UHFFFAOYSA-N

