
 CHEMBL3787333

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.4555    6.0416    0.0996 C   0  0  0  0  0
    0.6697    5.6415   -1.3336 C   0  0  0  0  0
    1.6508    4.7083   -1.7001 C   0  0  0  0  0
    1.8559    4.3993   -3.0459 C   0  0  0  0  0
    1.1141    5.0476   -4.0382 C   0  0  0  0  0
    0.1395    5.9906   -3.6954 C   0  0  0  0  0
   -0.0759    6.2760   -2.3388 C   0  0  0  0  0
   -0.6533    6.7132   -4.7655 C   0  0  0  0  0
    0.0231    7.9069   -5.3062 N   0  0  0  0  0
   -0.7565    8.4539   -6.4191 C   0  0  0  0  0
    0.2064    8.9440   -4.2876 C   0  0  0  0  0
    2.3276    4.0824   -0.6806 O   0  0  0  0  0
    3.7191    3.7356   -0.8801 C   0  0  0  0  0
    4.7455    4.8841   -0.8520 C   0  0  0  0  0
    5.3740    4.2267    0.2798 N   0  0  0  0  0
    4.4067    3.1509    0.3651 C   0  0  0  0  0
    6.1157    4.7570    1.3248 C   0  0  0  0  0
    6.1123    4.2048    2.4278 O   0  0  0  0  0
    6.8967    5.9417    1.0339 C   0  0  0  0  0
    7.0350    6.5573   -0.1233 N   0  0  0  0  0
    7.8823    7.6220    0.0943 N   0  0  0  0  0
    8.2224    7.5776    1.3657 C   0  0  0  0  0
    7.6352    6.5350    2.0339 O   0  0  0  0  0
    9.0674    8.4725    2.1422 C   0  0  0  0  0
    9.6647    8.0654    3.3446 C   0  0  0  0  0
   10.4735    8.9440    4.0705 C   0  0  0  0  0
   10.6869   10.2409    3.6073 C   0  0  0  0  0
   10.1005   10.6593    2.4153 C   0  0  0  0  0
    9.3008    9.7780    1.6836 C   0  0  0  0  0
    0.5692    5.1932    0.7771 H   0  0  0  0  0
   -0.5568    6.4364    0.2473 H   0  0  0  0  0
    1.1725    6.8230    0.3743 H   0  0  0  0  0
    2.5742    3.6480   -3.3539 H   0  0  0  0  0
    1.2983    4.8102   -5.0837 H   0  0  0  0  0
   -0.8238    7.0174   -2.0637 H   0  0  0  0  0
   -1.6505    6.9630   -4.3784 H   0  0  0  0  0
   -0.8243    5.9953   -5.5801 H   0  0  0  0  0
   -0.8841    7.7075   -7.2105 H   0  0  0  0  0
   -0.2327    9.3029   -6.8740 H   0  0  0  0  0
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    0.9313    8.6303   -3.5287 H   0  0  0  0  0
   -0.7339    9.2057   -3.7892 H   0  0  0  0  0
    0.6209    9.8567   -4.7312 H   0  0  0  0  0
    3.8509    3.0556   -1.7315 H   0  0  0  0  0
    4.3360    5.8704   -0.6145 H   0  0  0  0  0
    5.3904    4.9419   -1.7332 H   0  0  0  0  0
    4.8579    2.1640    0.2186 H   0  0  0  0  0
    3.8105    3.1577    1.2810 H   0  0  0  0  0
    9.5137    7.0560    3.7231 H   0  0  0  0  0
   10.9365    8.6149    4.9977 H   0  0  0  0  0
   11.3121   10.9256    4.1755 H   0  0  0  0  0
   10.2639   11.6713    2.0531 H   0  0  0  0  0
    8.8502   10.1196    0.7530 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 50  1  0  0  0
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 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3787333

>  <PubChem CID>
56597689

>  <Formula>
C22H24N4O3

>  <Molecular Weight>
392.459000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H24N4O3/c1-15-11-16(12-25(2)3)9-10-19(15)28-18-13-26(14-18)22(27)21-24-23-20(29-21)17-7-5-4-6-8-17/h4-11,18H,12-14H2,1-3H3

>  <InChI Key>
JEDWHKAWYKJOTJ-UHFFFAOYSA-N

