
 CHEMBL3984151

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.0872    0.0040    1.5821 C   0  0  0  0  0
    2.2768    0.5877    0.1912 C   0  0  0  0  0
    3.0003    1.8816    0.2206 C   0  0  0  0  0
    2.3714    3.0558    0.3268 N   0  0  0  0  0
    3.4192    3.9791    0.3174 O   0  0  0  0  0
    4.5850    3.2637    0.2089 C   0  0  0  0  0
    4.3674    1.9616    0.1464 N   0  0  0  0  0
    5.8758    3.8686    0.1492 C   0  0  0  0  0
    6.1114    5.1657    0.1450 N   0  0  0  0  0
    7.4683    5.3576   -0.0029 N   0  0  0  0  0
    8.0395    4.1741   -0.0980 C   0  0  0  0  0
    7.0715    3.2166    0.0613 N   0  0  0  0  0
    7.3523    1.8020    0.1048 C   0  0  0  0  0
    8.8199    1.5815    0.4419 C   0  0  0  0  0
    9.6943    2.3845   -0.4288 N   0  0  0  0  0
    9.4924    3.8570   -0.3534 C   0  0  0  0  0
    9.9195    4.5722   -1.6437 C   0  0  0  0  0
   10.9994    1.9279   -0.6722 C   0  0  0  0  0
   11.9883    2.6511   -0.6267 O   0  0  0  0  0
   11.1873    0.4953   -1.0451 C   0  0  0  0  0
   10.2387   -0.1921   -1.8196 C   0  0  0  0  0
   10.4431   -1.5355   -2.1431 C   0  0  0  0  0
   11.6052   -2.1734   -1.7214 C   0  0  0  0  0
   12.5726   -1.4925   -0.9901 C   0  0  0  0  0
   12.3668   -0.1527   -0.6539 C   0  0  0  0  0
   11.7982   -3.4613   -2.0327 F   0  0  0  0  0
    1.5603   -0.9537    1.5243 H   0  0  0  0  0
    1.5014    0.6775    2.2169 H   0  0  0  0  0
    3.0511   -0.1663    2.0739 H   0  0  0  0  0
    1.2987    0.7164   -0.2870 H   0  0  0  0  0
    2.8370   -0.1251   -0.4254 H   0  0  0  0  0
    6.7247    1.3346    0.8683 H   0  0  0  0  0
    7.1062    1.3946   -0.8816 H   0  0  0  0  0
    9.0311    1.8939    1.4738 H   0  0  0  0  0
    9.0547    0.5159    0.3996 H   0  0  0  0  0
   10.0869    4.2294    0.4902 H   0  0  0  0  0
    9.3902    4.1660   -2.5135 H   0  0  0  0  0
   10.9912    4.4777   -1.8374 H   0  0  0  0  0
    9.7010    5.6451   -1.5903 H   0  0  0  0  0
    9.3453    0.3110   -2.1800 H   0  0  0  0  0
    9.7123   -2.0862   -2.7276 H   0  0  0  0  0
   13.4817   -2.0055   -0.6914 H   0  0  0  0  0
   13.1266    0.3866   -0.0915 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
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 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3984151

>  <PubChem CID>
134157377

>  <Formula>
C17H17FN6O2

>  <Molecular Weight>
356.361000

>  <IUPAC Name>
[(8S)-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([C@H]3C)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/t10-/m0/s1

>  <InChI Key>
AWKTWOOCLJMRQH-JTQLQIEISA-N

