
 CHEMBL3942295

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.0848   -0.0025    1.5826 C   0  0  0  0  0
    2.2758    0.5788    0.1908 C   0  0  0  0  0
    3.0013    1.8714    0.2190 C   0  0  0  0  0
    2.3737    3.0459    0.3298 N   0  0  0  0  0
    3.4226    3.9680    0.3201 O   0  0  0  0  0
    4.5873    3.2517    0.2063 C   0  0  0  0  0
    4.3684    1.9501    0.1405 N   0  0  0  0  0
    5.8777    3.8567    0.1455 C   0  0  0  0  0
    6.1120    5.1541    0.1554 N   0  0  0  0  0
    7.4675    5.3492    0.0036 N   0  0  0  0  0
    8.0393    4.1676   -0.1086 C   0  0  0  0  0
    7.0734    3.2070    0.0427 N   0  0  0  0  0
    7.3576    1.7929    0.0664 C   0  0  0  0  0
    8.8246    1.5708    0.4049 C   0  0  0  0  0
    9.7021    2.3840   -0.4517 N   0  0  0  0  0
    9.4905    3.8561   -0.3737 C   0  0  0  0  0
    9.9059    4.5755   -1.6660 C   0  0  0  0  0
   11.0157    1.9439   -0.6768 C   0  0  0  0  0
   11.9913    2.6887   -0.6345 O   0  0  0  0  0
   11.2461    0.5118   -1.0176 C   0  0  0  0  0
   12.4349   -0.0967   -0.5918 C   0  0  0  0  0
   12.6853   -1.4349   -0.9011 C   0  0  0  0  0
   11.7526   -2.1533   -1.6415 C   0  0  0  0  0
   10.5825   -1.5544   -2.0974 C   0  0  0  0  0
   10.3334   -0.2122   -1.8006 C   0  0  0  0  0
   11.9880   -3.4396   -1.9298 F   0  0  0  0  0
    1.5562   -0.9593    1.5264 H   0  0  0  0  0
    1.4999    0.6731    2.2163 H   0  0  0  0  0
    3.0483   -0.1734    2.0751 H   0  0  0  0  0
    1.2980    0.7087   -0.2876 H   0  0  0  0  0
    2.8348   -0.1358   -0.4245 H   0  0  0  0  0
    6.7298    1.3126    0.8217 H   0  0  0  0  0
    7.1153    1.3988   -0.9263 H   0  0  0  0  0
    9.0329    1.8696    1.4414 H   0  0  0  0  0
    9.0600    0.5060    0.3492 H   0  0  0  0  0
   10.0880    4.2323    0.4663 H   0  0  0  0  0
    9.3708    4.1696   -2.5326 H   0  0  0  0  0
   10.9764    4.4854   -1.8690 H   0  0  0  0  0
    9.6839    5.6480   -1.6085 H   0  0  0  0  0
   13.1683    0.4730   -0.0241 H   0  0  0  0  0
   13.6018   -1.9171   -0.5751 H   0  0  0  0  0
    9.8802   -2.1341   -2.6891 H   0  0  0  0  0
    9.4350    0.2614   -2.1881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  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  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3942295

>  <PubChem CID>
86272101

>  <Formula>
C17H17FN6O2

>  <Molecular Weight>
356.361000

>  <IUPAC Name>
[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NOC(=N1)C2=NN=C3N2CCN(C3C)C(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=NOC(=N1)C2=NN=C3N2CCN(C3C)C(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C17H17FN6O2/c1-3-13-19-16(26-22-13)15-21-20-14-10(2)23(8-9-24(14)15)17(25)11-4-6-12(18)7-5-11/h4-7,10H,3,8-9H2,1-2H3

>  <InChI Key>
AWKTWOOCLJMRQH-UHFFFAOYSA-N

