
 SCHEMBL8307259

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.8342   -0.5812    0.5553 C   0  0  0  0  0
    3.4069   -0.0312    1.6297 N   0  0  0  0  0
    4.6773   -0.6300    1.6115 O   0  0  0  0  0
    4.7106   -1.4370    0.5029 C   0  0  0  0  0
    3.5981   -1.4114   -0.2046 N   0  0  0  0  0
    5.9689   -2.1873    0.2776 C   0  0  0  0  0
    6.1573   -2.5372   -1.1963 C   0  0  0  0  0
    7.3668   -3.3257   -1.3301 N   0  0  0  0  0
    7.7051   -4.2031   -0.3427 C   0  0  0  0  0
    7.1561   -4.3364    0.8090 N   0  0  0  0  0
    5.9810   -3.4895    1.0834 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0919   -1.3567   -0.0519 O   0  0  0  0  0
    0.2164    1.4181    1.1727 C   0  0  0  0  0
   -0.8762    0.9549    1.8177 F   0  0  0  0  0
    1.1246    1.8700    2.0636 F   0  0  0  0  0
   -0.1541    2.4500    0.3628 F   0  0  0  0  0
    0.6115    0.9298   -1.5345 O   0  0  0  0  0
    0.8886   -0.5575    1.4490 H   0  0  0  0  0
    1.5034   -0.8593   -1.1973 H   0  0  0  0  0
    1.8956    1.2714   -0.0535 H   0  0  0  0  0
    6.8163   -1.5671    0.6011 H   0  0  0  0  0
    6.2468   -1.6288   -1.8026 H   0  0  0  0  0
    5.3080   -3.1100   -1.5886 H   0  0  0  0  0
    7.6682   -3.5417   -2.2748 H   0  0  0  0  0
    8.5695   -4.8330   -0.6132 H   0  0  0  0  0
    5.0758   -4.0810    0.8926 H   0  0  0  0  0
    5.9764   -3.2548    2.1550 H   0  0  0  0  0
    0.3366    1.8443   -1.2651 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 19  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 30  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL8307259

>  <PubChem CID>
9838580

>  <Formula>
C9H11F3N4O3

>  <Molecular Weight>
280.207000

>  <IUPAC Name>
3-methyl-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>
CC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=NOC(=N1)C2CNC=NC2.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C7H10N4O.C2HF3O2/c1-5-10-7(12-11-5)6-2-8-4-9-3-6;3-2(4,5)1(6)7/h4,6H,2-3H2,1H3,(H,8,9);(H,6,7)

>  <InChI Key>
VNNPKITYMMVTIG-UHFFFAOYSA-N

