
 CHEMBL3663418

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.1232    0.7985   -0.2635 C   0  0  0  0  0
    2.6607    1.8918    0.5226 O   0  0  0  0  0
    3.6811    2.7228    0.9370 C   0  0  0  0  0
    4.9592    2.3099    0.8509 N   0  0  0  0  0
    5.9304    3.1739    1.2772 C   0  0  0  0  0
    5.6471    4.4577    1.7302 C   0  0  0  0  0
    4.3017    4.8322    1.8598 C   0  0  0  0  0
    3.3041    3.9453    1.4645 C   0  0  0  0  0
    6.6620    5.3985    1.9970 N   0  0  0  0  0
    6.4030    6.5478    2.6902 N   0  0  0  0  0
    7.5788    7.1766    2.6440 C   0  0  0  0  0
    8.4708    6.4553    1.8497 C   0  0  0  0  0
    7.8786    5.3534    1.3858 N   0  0  0  0  0
    7.2541    2.5146    1.5415 C   0  0  0  0  0
    7.8366    2.7439    2.5985 O   0  0  0  0  0
    7.6996    1.5705    0.6493 N   0  0  0  0  0
    7.3467    1.2889   -0.7220 C   0  0  0  0  0
    8.6557    1.6873   -1.4299 C   0  0  0  0  0
    9.7324    1.3375   -0.3745 C   0  0  0  0  0
    8.8943    0.7759    0.7874 C   0  0  0  0  0
    8.3552   -0.6127    0.3761 C   0  0  0  0  0
    7.2633   -0.2477   -0.6759 C   0  0  0  0  0
    7.7783   -1.3692    1.5784 C   0  0  0  0  0
    7.2250   -2.6050    1.1114 O   0  0  0  0  0
    6.6554   -3.3514    2.1237 C   0  0  0  0  0
    7.0150   -3.1281    3.4080 N   0  0  0  0  0
    6.4363   -3.9218    4.3412 C   0  0  0  0  0
    5.5227   -4.9174    4.0428 C   0  0  0  0  0
    5.1742   -5.1319    2.7185 C   0  0  0  0  0
    5.7579   -4.3387    1.7341 C   0  0  0  0  0
    4.9845   -5.6664    5.0138 F   0  0  0  0  0
    2.2501    0.2128   -0.5664 H   0  0  0  0  0
    3.7836    0.1377    0.3096 H   0  0  0  0  0
    3.6185    1.1542   -1.1742 H   0  0  0  0  0
    4.0216    5.8145    2.2340 H   0  0  0  0  0
    2.2560    4.2127    1.5414 H   0  0  0  0  0
    7.7152    8.1143    3.1641 H   0  0  0  0  0
    9.4937    6.6779    1.5779 H   0  0  0  0  0
    6.4634    1.7902   -1.1193 H   0  0  0  0  0
    8.8099    1.1592   -2.3757 H   0  0  0  0  0
    8.6760    2.7652   -1.6285 H   0  0  0  0  0
   10.2553    2.2516   -0.0687 H   0  0  0  0  0
   10.4743    0.6266   -0.7514 H   0  0  0  0  0
    9.3811    0.8262    1.7630 H   0  0  0  0  0
    9.1308   -1.2340   -0.0900 H   0  0  0  0  0
    6.2690   -0.5649   -0.3431 H   0  0  0  0  0
    7.4621   -0.7077   -1.6492 H   0  0  0  0  0
    6.9964   -0.7751    2.0695 H   0  0  0  0  0
    8.5907   -1.5611    2.2909 H   0  0  0  0  0
    6.7346   -3.7342    5.3680 H   0  0  0  0  0
    4.4607   -5.9072    2.4615 H   0  0  0  0  0
    5.5167   -4.4768    0.6865 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663418

>  <PubChem CID>
90442503

>  <Formula>
C21H21FN6O3

>  <Molecular Weight>
424.436000

>  <IUPAC Name>
[3-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methoxy-3-(triazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
COC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C21H21FN6O3/c1-30-19-7-5-17(28-24-8-9-25-28)20(26-19)21(29)27-15-3-4-16(27)13(10-15)12-31-18-6-2-14(22)11-23-18/h2,5-9,11,13,15-16H,3-4,10,12H2,1H3

>  <InChI Key>
CFCHVDPOZYYMPD-UHFFFAOYSA-N

