
 CHEMBL289936

 45 48  0  0  0  0  0  0  0  0999 V2000
    8.9399   -4.3128    2.8546 C   0  0  0  0  0
    8.1874   -5.4754    2.7001 C   0  0  0  0  0
    6.8195   -5.4647    2.9767 C   0  0  0  0  0
    6.1891   -4.2892    3.4142 C   0  0  0  0  0
    6.9581   -3.1242    3.5618 C   0  0  0  0  0
    8.3259   -3.1377    3.2838 C   0  0  0  0  0
    4.7066   -4.2748    3.7032 C   0  0  0  0  0
    4.0403   -3.9149    2.4269 C   0  0  0  0  0
    3.6638   -2.6599    2.1372 N   0  0  0  0  0
    3.0925   -2.7825    0.8700 O   0  0  0  0  0
    3.1618   -4.1055    0.5382 C   0  0  0  0  0
    3.7247   -4.8477    1.4660 N   0  0  0  0  0
    2.6511   -4.4854   -0.8011 C   0  0  0  0  0
    1.1434   -4.5746   -0.8630 C   0  0  0  0  0
    0.4985   -5.8008   -0.6134 C   0  0  0  0  0
   -0.9087   -5.8837   -0.6759 C   0  0  0  0  0
   -1.6296   -4.7276   -0.9706 C   0  0  0  0  0
   -1.0180   -3.4919   -1.2065 C   0  0  0  0  0
    0.3782   -3.4365   -1.1472 C   0  0  0  0  0
   -2.9614   -5.0695   -0.9701 N   0  0  0  0  0
   -3.1085   -6.4008   -0.6896 C   0  0  0  0  0
   -1.8536   -6.9454   -0.4973 C   0  0  0  0  0
   -1.5473   -8.3745   -0.1679 C   0  0  0  0  0
   -1.5048   -8.6213    1.3432 C   0  0  0  0  0
   -1.2161  -10.0241    1.6512 N   0  0  0  0  0
   10.0041   -4.3211    2.6348 H   0  0  0  0  0
    8.6641   -6.3903    2.3582 H   0  0  0  0  0
    6.2423   -6.3770    2.8383 H   0  0  0  0  0
    6.4916   -2.1956    3.8852 H   0  0  0  0  0
    8.9111   -2.2290    3.3970 H   0  0  0  0  0
    4.4744   -3.5555    4.4967 H   0  0  0  0  0
    4.3717   -5.2576    4.0532 H   0  0  0  0  0
    3.0853   -5.4493   -1.0957 H   0  0  0  0  0
    3.0048   -3.7652   -1.5498 H   0  0  0  0  0
    1.0779   -6.6897   -0.3761 H   0  0  0  0  0
   -1.5999   -2.6031   -1.4286 H   0  0  0  0  0
    0.8673   -2.4804   -1.3265 H   0  0  0  0  0
   -3.7173   -4.4252   -1.1544 H   0  0  0  0  0
   -4.0927   -6.8488   -0.6506 H   0  0  0  0  0
   -0.5884   -8.6572   -0.6199 H   0  0  0  0  0
   -2.3077   -9.0188   -0.6284 H   0  0  0  0  0
   -2.4634   -8.3466    1.8000 H   0  0  0  0  0
   -0.7348   -7.9935    1.8070 H   0  0  0  0  0
   -1.9617  -10.6133    1.2812 H   0  0  0  0  0
   -1.2303  -10.1509    2.6633 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289936

>  <PubChem CID>
11724329

>  <Formula>
C20H20N4O

>  <Molecular Weight>
332.407000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)CC3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2=NOC(=N2)CC3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C20H20N4O/c21-9-8-16-13-22-18-7-6-15(10-17(16)18)12-20-23-19(24-25-20)11-14-4-2-1-3-5-14/h1-7,10,13,22H,8-9,11-12,21H2

>  <InChI Key>
NHIRYTRRCNWYFT-UHFFFAOYSA-N

