
 CHEMBL440848

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.8140   -0.8344    2.8829 C   0  0  0  0  0
    3.8766   -0.4099    1.4807 N   0  0  0  0  0
    2.5790   -0.6343    0.8408 C   0  0  0  0  0
    4.2939    1.0067    1.4099 C   0  0  0  0  0
    4.5265    1.5285   -0.0196 C   0  0  0  0  0
    5.0396    2.9378   -0.0245 C   0  0  0  0  0
    4.2715    4.0865   -0.0267 C   0  0  0  0  0
    5.1124    5.1660   -0.0261 N   0  0  0  0  0
    6.4225    4.7488   -0.0241 C   0  0  0  0  0
    6.4097    3.3548   -0.0272 C   0  0  0  0  0
    7.6440    2.6715   -0.0303 C   0  0  0  0  0
    8.8485    3.3971   -0.0399 C   0  0  0  0  0
    8.8153    4.7960   -0.0278 C   0  0  0  0  0
    7.6048    5.4961   -0.0212 C   0  0  0  0  0
   10.1697    2.6671   -0.0281 C   0  0  0  0  0
   10.6411    2.3897    1.3972 C   0  0  0  0  0
   11.9493    1.6993    1.3996 C   0  0  0  0  0
   12.2227    0.4233    1.5420 N   0  0  0  0  0
   13.5984    0.4208    1.5143 C   0  0  0  0  0
   14.1571    1.6215    1.2971 N   0  0  0  0  0
   13.0576    2.4790    1.2376 O   0  0  0  0  0
   14.4001   -0.8174    1.6777 C   0  0  0  0  0
   14.4978   -1.0544    3.1664 C   0  0  0  0  0
   13.5198   -1.8086    3.8341 C   0  0  0  0  0
   13.5969   -2.0083    5.2131 C   0  0  0  0  0
   14.6497   -1.4566    5.9403 C   0  0  0  0  0
   15.6260   -0.7038    5.2903 C   0  0  0  0  0
   15.5516   -0.5024    3.9111 C   0  0  0  0  0
    4.7916   -0.7229    3.3649 H   0  0  0  0  0
    3.5516   -1.8960    2.9532 H   0  0  0  0  0
    3.0778   -0.2588    3.4560 H   0  0  0  0  0
    2.2606   -1.6756    0.9679 H   0  0  0  0  0
    2.6391   -0.4714   -0.2398 H   0  0  0  0  0
    1.7972    0.0149    1.2510 H   0  0  0  0  0
    5.2382    1.1160    1.9609 H   0  0  0  0  0
    3.5613    1.6466    1.9208 H   0  0  0  0  0
    3.5929    1.5031   -0.5940 H   0  0  0  0  0
    5.2355    0.8758   -0.5437 H   0  0  0  0  0
    3.1984    4.2244   -0.0293 H   0  0  0  0  0
    4.8198    6.1329   -0.0293 H   0  0  0  0  0
    7.6554    1.5846   -0.0301 H   0  0  0  0  0
    9.7444    5.3635   -0.0262 H   0  0  0  0  0
    7.5909    6.5810   -0.0163 H   0  0  0  0  0
   10.9165    3.2602   -0.5728 H   0  0  0  0  0
   10.0741    1.7288   -0.5907 H   0  0  0  0  0
    9.9066    1.7689    1.9249 H   0  0  0  0  0
   10.7223    3.3254    1.9641 H   0  0  0  0  0
   15.3977   -0.7155    1.2355 H   0  0  0  0  0
   13.9134   -1.6650    1.1821 H   0  0  0  0  0
   12.6822   -2.2311    3.2822 H   0  0  0  0  0
   12.8300   -2.5876    5.7204 H   0  0  0  0  0
   14.7053   -1.6072    7.0150 H   0  0  0  0  0
   16.4424   -0.2661    5.8589 H   0  0  0  0  0
   16.3143    0.0997    3.4210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
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 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL440848

>  <PubChem CID>
10452058

>  <Formula>
C23H26N4O

>  <Molecular Weight>
374.488000

>  <IUPAC Name>
2-[5-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CCC3=NC(=NO3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CCC3=NC(=NO3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H26N4O/c1-27(2)13-12-19-16-24-21-10-8-18(14-20(19)21)9-11-23-25-22(26-28-23)15-17-6-4-3-5-7-17/h3-8,10,14,16,24H,9,11-13,15H2,1-2H3

>  <InChI Key>
KYUWHJMADOFUBT-UHFFFAOYSA-N

