
 CHEMBL3893150

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.0882   -0.6025   -4.3060 C   0  0  0  0  0
    3.7664   -0.5686   -2.9694 C   0  0  0  0  0
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    4.4410    0.5697   -2.5566 C   0  0  0  0  0
    5.8603   -0.6535    0.6278 N   0  0  0  0  0
    6.2305    0.5049    1.2560 N   0  0  0  0  0
    6.9400    0.0489    2.2898 C   0  0  0  0  0
    7.0785   -1.3364    2.1934 C   0  0  0  0  0
    6.4524   -1.7815    1.1020 N   0  0  0  0  0
    4.0594   -2.9142   -0.1468 C   0  0  0  0  0
    3.8459   -2.7048    1.0497 O   0  0  0  0  0
    3.9563   -4.2158   -0.6906 N   0  0  0  0  0
    3.6784   -4.4598   -2.1050 C   0  0  0  0  0
    3.9172   -5.8882   -2.5578 C   0  0  0  0  0
    3.3871   -6.8514   -1.5300 C   0  0  0  0  0
    4.0182   -6.5599   -0.2943 O   0  0  0  0  0
    3.6617   -5.2885    0.2690 C   0  0  0  0  0
    2.2210   -5.2755    0.8218 C   0  0  0  0  0
    1.9722   -6.4232    1.7330 C   0  0  0  0  0
    1.0106   -7.3272    1.4967 N   0  0  0  0  0
    1.1876   -8.2545    2.5259 O   0  0  0  0  0
    2.2341   -7.8063    3.2843 C   0  0  0  0  0
    2.7264   -6.6644    2.8545 N   0  0  0  0  0
    2.6555   -8.6442    4.4031 C   0  0  0  0  0
    2.0511   -9.8847    4.6741 C   0  0  0  0  0
    2.4940  -10.6756    5.7395 C   0  0  0  0  0
    3.5383  -10.2302    6.5381 C   0  0  0  0  0
    4.1514   -9.0079    6.2939 C   0  0  0  0  0
    3.7108   -8.2176    5.2281 C   0  0  0  0  0
    3.9630  -10.9905    7.5564 F   0  0  0  0  0
    2.6495   -1.5878   -4.4943 H   0  0  0  0  0
    3.8122   -0.3986   -5.1016 H   0  0  0  0  0
    2.2894    0.1439   -4.3456 H   0  0  0  0  0
    5.6462    1.4307   -1.0097 H   0  0  0  0  0
    4.4755    1.4578   -3.1803 H   0  0  0  0  0
    7.3233    0.7359    3.0316 H   0  0  0  0  0
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    4.3082   -3.8214   -2.7278 H   0  0  0  0  0
    2.6297   -4.1863   -2.2758 H   0  0  0  0  0
    3.4580   -6.0631   -3.5368 H   0  0  0  0  0
    4.9977   -6.0423   -2.6660 H   0  0  0  0  0
    2.2967   -6.8091   -1.4427 H   0  0  0  0  0
    3.6496   -7.8772   -1.8083 H   0  0  0  0  0
    4.3450   -5.1502    1.1165 H   0  0  0  0  0
    1.4988   -5.2942   -0.0029 H   0  0  0  0  0
    2.0233   -4.3484    1.3704 H   0  0  0  0  0
    1.2367  -10.2541    4.0553 H   0  0  0  0  0
    2.0317  -11.6362    5.9462 H   0  0  0  0  0
    4.9683   -8.6779    6.9277 H   0  0  0  0  0
    4.2003   -7.2630    5.0375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3893150

>  <PubChem CID>
72704197

>  <Formula>
C22H20FN7O3

>  <Molecular Weight>
449.446000

>  <IUPAC Name>
[2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[6-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCOC3CC4=NOC(=N4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCOC3CC4=NOC(=N4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H20FN7O3/c1-14-3-8-17(30-24-9-10-25-30)20(26-14)22(31)29-11-2-12-32-19(29)13-18-27-21(33-28-18)15-4-6-16(23)7-5-15/h3-10,19H,2,11-13H2,1H3

>  <InChI Key>
ABQUTJKCXJRSSO-UHFFFAOYSA-N

