
 CHEMBL3898651

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2592   -0.4837   -1.0629 C   0  0  0  0  0
    2.5351   -0.4859   -0.2124 C   0  0  0  0  0
    3.1431   -1.8495   -0.2034 C   0  0  0  0  0
    2.9590   -2.8424    0.6371 N   0  0  0  0  0
    3.7474   -3.8929    0.2191 N   0  0  0  0  0
    4.3911   -3.5239   -0.8720 C   0  0  0  0  0
    4.0375   -2.2405   -1.1629 N   0  0  0  0  0
    4.4855   -1.3157   -2.1743 C   0  0  0  0  0
    4.6417    0.0721   -1.5471 C   0  0  0  0  0
    3.5118    0.5185   -0.7101 N   0  0  0  0  0
    3.2797    1.8424   -0.3122 C   0  0  0  0  0
    2.2679    2.1604    0.3141 O   0  0  0  0  0
    4.2219    2.9469   -0.6469 C   0  0  0  0  0
    3.6604    4.1905   -0.9872 C   0  0  0  0  0
    4.4776    5.2921   -1.2509 C   0  0  0  0  0
    5.8567    5.1502   -1.1757 C   0  0  0  0  0
    6.4310    3.9364   -0.8147 C   0  0  0  0  0
    5.6128    2.8393   -0.5244 C   0  0  0  0  0
    6.6447    6.2023   -1.4306 F   0  0  0  0  0
    5.2918   -4.3548   -1.6004 C   0  0  0  0  0
    5.8340   -4.0416   -2.7636 N   0  0  0  0  0
    6.5652   -5.1614   -3.0677 C   0  0  0  0  0
    6.5489   -6.1150   -2.1326 N   0  0  0  0  0
    5.6919   -5.5928   -1.1617 O   0  0  0  0  0
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    6.8847   -6.8606   -6.0126 F   0  0  0  0  0
    5.1677   -5.7940   -5.2011 F   0  0  0  0  0
    0.7695    0.4952   -1.0500 H   0  0  0  0  0
    0.5402   -1.2230   -0.6924 H   0  0  0  0  0
    1.4719   -0.7252   -2.1106 H   0  0  0  0  0
    2.2668   -0.2224    0.8182 H   0  0  0  0  0
    5.4435   -1.6393   -2.5854 H   0  0  0  0  0
    3.7332   -1.3149   -2.9697 H   0  0  0  0  0
    5.5133    0.0342   -0.8841 H   0  0  0  0  0
    4.8355    0.8156   -2.3264 H   0  0  0  0  0
    2.5782    4.3088   -1.0225 H   0  0  0  0  0
    4.0459    6.2574   -1.4973 H   0  0  0  0  0
    7.5114    3.8607   -0.7351 H   0  0  0  0  0
    6.0797    1.9302   -0.1638 H   0  0  0  0  0
    8.1469   -6.0186   -4.1864 H   0  0  0  0  0
    7.8337   -4.3289   -4.5215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
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  1 32  1  0  0  0
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  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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  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3898651

>  <PubChem CID>
134133876

>  <Formula>
C17H14F4N6O2

>  <Molecular Weight>
410.333000

>  <IUPAC Name>
(4-fluorophenyl)-[(8S)-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-/m0/s1

>  <InChI Key>
BGZYIPYUGYCEIV-VIFPVBQESA-N

