
 CHEMBL3787170

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3739   -1.8633   -4.6374 C   0  0  0  0  0
    5.3485   -0.9507   -4.0369 N   0  0  0  0  0
    5.5532    0.2027   -4.9197 C   0  0  0  0  0
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    5.9072    0.2789   -1.9412 C   0  0  0  0  0
    5.6036    1.5569   -1.4647 C   0  0  0  0  0
    6.5485    2.3211   -0.7865 C   0  0  0  0  0
    7.8193    1.7990   -0.5628 C   0  0  0  0  0
    8.1474    0.5267   -1.0330 C   0  0  0  0  0
    7.1922   -0.2340   -1.7098 C   0  0  0  0  0
    8.7035    2.5990    0.1182 O   0  0  0  0  0
    9.5928    1.9309    1.0474 C   0  0  0  0  0
   10.2406    2.8263    2.1185 C   0  0  0  0  0
    9.8633    1.8092    3.0965 N   0  0  0  0  0
    8.9253    1.1537    2.2002 C   0  0  0  0  0
    9.7856    2.0236    4.4610 C   0  0  0  0  0
   10.5107    2.8710    4.9893 O   0  0  0  0  0
    8.7933    1.2641    5.1983 C   0  0  0  0  0
    8.0556    0.2536    4.7735 N   0  0  0  0  0
    7.1536   -0.0197    5.7810 N   0  0  0  0  0
    7.4084    0.8317    6.7539 C   0  0  0  0  0
    8.4562    1.6620    6.4630 O   0  0  0  0  0
    6.7236    1.0523    8.0194 C   0  0  0  0  0
    7.2235    1.9415    8.9808 C   0  0  0  0  0
    6.5419    2.1454   10.1833 C   0  0  0  0  0
    5.3515    1.4686   10.4511 C   0  0  0  0  0
    4.8389    0.5898    9.4976 C   0  0  0  0  0
    5.5229    0.3823    8.2924 C   0  0  0  0  0
    4.7933    1.7560   11.6650 O   0  0  0  0  0
    3.6336    1.0184   12.0288 C   0  0  0  0  0
    4.3830    2.0749   -1.6655 F   0  0  0  0  0
    4.2421   -2.7535   -4.0125 H   0  0  0  0  0
    4.7282   -2.2163   -5.6123 H   0  0  0  0  0
    3.3948   -1.3901   -4.7771 H   0  0  0  0  0
    5.8682   -0.1286   -5.9158 H   0  0  0  0  0
    6.3573    0.8482   -4.5503 H   0  0  0  0  0
    4.6459    0.8071   -5.0289 H   0  0  0  0  0
    4.6680   -1.4153   -2.0892 H   0  0  0  0  0
    3.9356    0.0239   -2.7828 H   0  0  0  0  0
    6.2838    3.3122   -0.4330 H   0  0  0  0  0
    9.1415    0.1115   -0.9018 H   0  0  0  0  0
    7.4553   -1.2222   -2.0824 H   0  0  0  0  0
   10.3622    1.3543    0.5153 H   0  0  0  0  0
    9.7469    3.7880    2.2902 H   0  0  0  0  0
   11.3203    2.9637    2.0250 H   0  0  0  0  0
    9.0493    0.0690    2.1499 H   0  0  0  0  0
    7.8801    1.4149    2.3906 H   0  0  0  0  0
    8.1492    2.4877    8.8072 H   0  0  0  0  0
    6.9455    2.8378   10.9187 H   0  0  0  0  0
    3.9099    0.0520    9.6548 H   0  0  0  0  0
    5.1029   -0.3064    7.5596 H   0  0  0  0  0
    3.3544    1.3158   13.0445 H   0  0  0  0  0
    3.8351   -0.0580   12.0415 H   0  0  0  0  0
    2.7945    1.2566   11.3678 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  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3787170

>  <PubChem CID>
56597988

>  <Formula>
C22H23FN4O4

>  <Molecular Weight>
426.448000

>  <IUPAC Name>
[3-[4-[(dimethylamino)methyl]-3-fluorophenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CC1=C(C=C(C=C1)OC2CN(C2)C(=O)C3=NN=C(O3)C4=CC=C(C=C4)OC)F

>  <Isomeric SMILES>
CN(C)CC1=C(C=C(C=C1)OC2CN(C2)C(=O)C3=NN=C(O3)C4=CC=C(C=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C22H23FN4O4/c1-26(2)11-15-6-9-17(10-19(15)23)30-18-12-27(13-18)22(28)21-25-24-20(31-21)14-4-7-16(29-3)8-5-14/h4-10,18H,11-13H2,1-3H3

>  <InChI Key>
CPXPNCAOORGSPG-UHFFFAOYSA-N

