
 CHEMBL3659204

 54 59  0  0  0  0  0  0  0  0999 V2000
   -1.6268   -2.4467   -0.3968 C   0  0  0  0  0
   -1.1666   -1.2987   -1.3260 C   0  0  0  0  0
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    1.1004   -1.3854   -0.2735 C   0  0  0  0  0
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   -0.8602   -2.1502    0.9092 C   0  0  0  0  0
   -0.7874   -0.7037    0.8632 N   0  0  0  0  0
   -1.6775    0.1992    1.4008 C   0  0  0  0  0
   -1.9370    1.2795    0.8745 O   0  0  0  0  0
   -2.2173   -0.0573    2.7543 C   0  0  0  0  0
   -3.5461    0.2333    3.1021 C   0  0  0  0  0
   -3.9021    0.3577    4.4619 C   0  0  0  0  0
   -2.9577    0.1324    5.4647 C   0  0  0  0  0
   -1.6553   -0.2109    5.1199 C   0  0  0  0  0
   -1.2881   -0.2838    3.7770 C   0  0  0  0  0
    0.0023   -0.5260    3.5002 F   0  0  0  0  0
   -4.5687    0.3516    2.1275 N   0  0  0  0  0
   -4.4997   -0.2746    0.9191 N   0  0  0  0  0
   -5.7016   -0.0199    0.3982 C   0  0  0  0  0
   -6.4751    0.6989    1.3102 C   0  0  0  0  0
   -5.7844    0.8932    2.4342 N   0  0  0  0  0
    2.2740   -0.5857    0.3066 C   0  0  0  0  0
    3.4479   -1.4002    0.1911 O   0  0  0  0  0
    4.6279   -0.7164    0.1038 C   0  0  0  0  0
    5.6238   -1.2166    0.8670 N   0  0  0  0  0
    6.8398   -0.6443    0.7349 C   0  0  0  0  0
    7.9126   -1.1200    1.4826 C   0  0  0  0  0
    9.1883   -0.5606    1.3684 C   0  0  0  0  0
    9.3977    0.4986    0.4960 C   0  0  0  0  0
    8.3312    0.9865   -0.2607 C   0  0  0  0  0
    7.0599    0.4323   -0.1606 C   0  0  0  0  0
    6.0661    0.9193   -0.9261 N   0  0  0  0  0
    4.8608    0.3144   -0.7909 C   0  0  0  0  0
   -1.3966   -3.4333   -0.8114 H   0  0  0  0  0
   -2.7093   -2.3831   -0.2428 H   0  0  0  0  0
   -2.0252   -0.6694   -1.5876 H   0  0  0  0  0
   -0.7133   -1.6625   -2.2533 H   0  0  0  0  0
   -0.0182    0.5088   -0.7328 H   0  0  0  0  0
    1.4111   -1.8196   -1.2319 H   0  0  0  0  0
    1.1637   -2.4774    1.6442 H   0  0  0  0  0
    0.7518   -3.5075    0.2597 H   0  0  0  0  0
   -1.3210   -2.5746    1.8026 H   0  0  0  0  0
   -4.9217    0.6079    4.7529 H   0  0  0  0  0
   -3.2418    0.2250    6.5102 H   0  0  0  0  0
   -0.9059   -0.3807    5.8879 H   0  0  0  0  0
   -5.9522   -0.3739   -0.5914 H   0  0  0  0  0
   -7.4887    1.0661    1.2247 H   0  0  0  0  0
    2.1162   -0.3479    1.3655 H   0  0  0  0  0
    2.3616    0.3588   -0.2387 H   0  0  0  0  0
    7.7509   -1.9523    2.1623 H   0  0  0  0  0
   10.0119   -0.9557    1.9587 H   0  0  0  0  0
   10.3843    0.9441    0.3964 H   0  0  0  0  0
    8.4934    1.8115   -0.9486 H   0  0  0  0  0
    4.0965    0.6789   -1.4663 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659204

>  <PubChem CID>
90411709

>  <Formula>
C24H21FN6O2

>  <Molecular Weight>
444.470000

>  <IUPAC Name>
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=CC=C3F)N4N=CC=N4)COC5=NC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=CC=C3F)N4N=CC=N4)COC5=NC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C24H21FN6O2/c25-17-4-3-7-21(31-27-10-11-28-31)23(17)24(32)30-16-8-9-20(30)15(12-16)14-33-22-13-26-18-5-1-2-6-19(18)29-22/h1-7,10-11,13,15-16,20H,8-9,12,14H2

>  <InChI Key>
ARNAHJXACBMLJK-UHFFFAOYSA-N

