
 SCHEMBL16115678

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.3321   -0.3295   -1.2022 C   0  0  0  0  0
    2.5594   -0.4058   -0.2840 C   0  0  0  0  0
    3.0922   -1.8037   -0.2990 C   0  0  0  0  0
    2.6930   -2.8532    0.3835 N   0  0  0  0  0
    3.4261   -3.9378   -0.0450 N   0  0  0  0  0
    4.2733   -3.5279   -0.9713 C   0  0  0  0  0
    4.0867   -2.1906   -1.1555 N   0  0  0  0  0
    4.7038   -1.2490   -2.0541 C   0  0  0  0  0
    4.8275    0.1010   -1.3546 C   0  0  0  0  0
    3.5975    0.5773   -0.6971 N   0  0  0  0  0
    3.3566    1.9140   -0.3498 C   0  0  0  0  0
    2.3090    2.2786    0.1811 O   0  0  0  0  0
    4.3512    2.9756   -0.6584 C   0  0  0  0  0
    3.8805    4.1560   -1.2553 C   0  0  0  0  0
    4.7638    5.1964   -1.5497 C   0  0  0  0  0
    6.1120    5.0555   -1.2431 C   0  0  0  0  0
    6.5883    3.9058   -0.6213 C   0  0  0  0  0
    5.7028    2.8717   -0.3049 C   0  0  0  0  0
    6.9632    6.0467   -1.5350 F   0  0  0  0  0
    5.2069   -4.3643   -1.6502 C   0  0  0  0  0
    6.2667   -3.9275   -2.3081 N   0  0  0  0  0
    6.8404   -5.0853   -2.7660 C   0  0  0  0  0
    6.1952   -6.2044   -2.4256 N   0  0  0  0  0
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    0.5654   -1.0482   -0.8906 H   0  0  0  0  0
    1.5966   -0.5568   -2.2415 H   0  0  0  0  0
    2.2511   -0.1605    0.7398 H   0  0  0  0  0
    5.6935   -1.5971   -2.3513 H   0  0  0  0  0
    4.0640   -1.1824   -2.9403 H   0  0  0  0  0
    5.5795    0.0095   -0.5616 H   0  0  0  0  0
    5.1767    0.8489   -2.0724 H   0  0  0  0  0
    2.8209    4.2701   -1.4782 H   0  0  0  0  0
    4.4078    6.1155   -2.0055 H   0  0  0  0  0
    7.6423    3.8316   -0.3718 H   0  0  0  0  0
    6.0755    2.0078    0.2355 H   0  0  0  0  0
    8.5753   -6.0910   -3.4477 H   0  0  0  0  0
    8.8139   -4.4115   -3.0181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL16115678

>  <PubChem CID>
86272105

>  <Formula>
C17H14F4N6O2

>  <Molecular Weight>
410.333000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NO4)CC(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NO4)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H14F4N6O2/c1-9-13-23-24-14(15-22-12(25-29-15)8-17(19,20)21)27(13)7-6-26(9)16(28)10-2-4-11(18)5-3-10/h2-5,9H,6-8H2,1H3/t9-/m1/s1

>  <InChI Key>
BGZYIPYUGYCEIV-SECBINFHSA-N

