
 CHEMBL289489

 49 52  0  0  0  0  0  0  0  0999 V2000
   11.8751    3.5226    7.9608 C   0  0  0  0  0
   10.8702    3.5307    6.8359 C   0  0  0  0  0
    9.8214    4.1582    6.9326 O   0  0  0  0  0
   11.3092    2.7827    5.7555 N   0  0  0  0  0
   10.6486    2.5870    4.5247 C   0  0  0  0  0
    9.4095    3.1361    4.2118 C   0  0  0  0  0
    8.8254    2.9063    2.9620 C   0  0  0  0  0
    9.4727    2.1220    1.9968 C   0  0  0  0  0
   10.7169    1.5642    2.3138 C   0  0  0  0  0
   11.2971    1.7926    3.5669 C   0  0  0  0  0
    8.8405    1.9019    0.6435 C   0  0  0  0  0
    9.2909    3.0129   -0.2353 C   0  0  0  0  0
    8.8786    4.2796   -0.0775 N   0  0  0  0  0
    9.4784    4.9473   -1.1426 O   0  0  0  0  0
   10.1608    4.0082   -1.8649 C   0  0  0  0  0
   10.0759    2.8002   -1.3463 N   0  0  0  0  0
   10.8132    4.4634   -3.0886 C   0  0  0  0  0
   10.8256    5.8238   -3.4517 C   0  0  0  0  0
   11.4315    6.2341   -4.6590 C   0  0  0  0  0
   12.0251    5.2653   -5.4663 C   0  0  0  0  0
   12.0368    3.9068   -5.1356 C   0  0  0  0  0
   11.4201    3.5271   -3.9369 C   0  0  0  0  0
   12.5380    5.9137   -6.5652 N   0  0  0  0  0
   12.2794    7.2553   -6.4865 C   0  0  0  0  0
   11.5835    7.4972   -5.3176 C   0  0  0  0  0
   11.0681    8.8249   -4.8521 C   0  0  0  0  0
   12.0630    9.5592   -3.9470 C   0  0  0  0  0
   11.5567   10.8773   -3.5598 N   0  0  0  0  0
   12.1691    2.4959    8.2005 H   0  0  0  0  0
   11.4321    3.9716    8.8540 H   0  0  0  0  0
   12.7569    4.1010    7.6702 H   0  0  0  0  0
   12.2126    2.3354    5.8492 H   0  0  0  0  0
    8.8677    3.7623    4.9137 H   0  0  0  0  0
    7.8628    3.3657    2.7431 H   0  0  0  0  0
   11.2474    0.9544    1.5851 H   0  0  0  0  0
   12.2659    1.3468    3.7758 H   0  0  0  0  0
    7.7475    1.8879    0.7241 H   0  0  0  0  0
    9.1426    0.9310    0.2344 H   0  0  0  0  0
   10.3614    6.5740   -2.8164 H   0  0  0  0  0
   12.4949    3.1663   -5.7835 H   0  0  0  0  0
   11.4090    2.4705   -3.6700 H   0  0  0  0  0
   13.0235    5.4577   -7.3252 H   0  0  0  0  0
   12.6001    7.9241   -7.2743 H   0  0  0  0  0
   10.1181    8.6823   -4.3214 H   0  0  0  0  0
   10.8397    9.4440   -5.7297 H   0  0  0  0  0
   13.0248    9.6824   -4.4583 H   0  0  0  0  0
   12.2504    8.9726   -3.0405 H   0  0  0  0  0
   11.4419   11.4561   -4.3911 H   0  0  0  0  0
   12.2528   11.3465   -2.9814 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  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
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 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289489

>  <PubChem CID>
9976750

>  <Formula>
C21H21N5O2

>  <Molecular Weight>
375.432000

>  <IUPAC Name>
N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]acetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C21H21N5O2/c1-13(27)24-17-5-2-14(3-6-17)10-20-25-21(28-26-20)15-4-7-19-18(11-15)16(8-9-22)12-23-19/h2-7,11-12,23H,8-10,22H2,1H3,(H,24,27)

>  <InChI Key>
MPSISMSDHLPFGV-UHFFFAOYSA-N

