
 CHEMBL3360364

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6300    0.5687   -1.5317 C   0  0  0  0  0
    4.0872    0.9016   -0.1149 C   0  0  0  0  0
    3.0180    0.4829    0.8919 C   0  0  0  0  0
    5.2651    0.1534    0.2017 O   0  0  0  0  0
    6.5027    0.6304   -0.1310 C   0  0  0  0  0
    7.5903   -0.1919    0.2075 C   0  0  0  0  0
    8.9045    0.2057   -0.0907 C   0  0  0  0  0
    9.1577    1.4316   -0.7190 C   0  0  0  0  0
    8.0680    2.2475   -1.0466 C   0  0  0  0  0
    6.7539    1.8491   -0.7650 C   0  0  0  0  0
   10.5128    1.8749   -1.0183 C   0  0  0  0  0
   10.9727    3.0809   -1.2637 N   0  0  0  0  0
   12.3219    2.8562   -1.4553 C   0  0  0  0  0
   12.6730    1.5618   -1.3680 N   0  0  0  0  0
   11.4789    0.9131   -1.0711 O   0  0  0  0  0
   13.2686    3.9384   -1.7054 C   0  0  0  0  0
   14.5992    3.6660   -2.0562 C   0  0  0  0  0
   15.5144    4.7066   -2.2793 C   0  0  0  0  0
   15.1090    6.0428   -2.1203 C   0  0  0  0  0
   16.0716    7.1821   -2.3712 C   0  0  0  0  0
   17.4846    6.7853   -2.3403 N   0  0  0  0  0
   17.6968    5.6048   -3.1802 C   0  0  0  0  0
   16.9507    4.3904   -2.6170 C   0  0  0  0  0
   13.7764    6.3162   -1.7845 C   0  0  0  0  0
   12.8663    5.2745   -1.5793 C   0  0  0  0  0
    7.3899   -1.4503    0.8691 C   0  0  0  0  0
    7.2756   -2.4746    1.4063 N   0  0  0  0  0
    3.4686   -0.5093   -1.6463 H   0  0  0  0  0
    4.3889    0.8496   -2.2685 H   0  0  0  0  0
    2.7001    1.0893   -1.7803 H   0  0  0  0  0
    4.2412    1.9785    0.0105 H   0  0  0  0  0
    2.8312   -0.5958    0.8448 H   0  0  0  0  0
    2.0762    1.0114    0.7150 H   0  0  0  0  0
    3.3523    0.6995    1.9126 H   0  0  0  0  0
    9.7318   -0.4477    0.1875 H   0  0  0  0  0
    8.2353    3.2079   -1.5349 H   0  0  0  0  0
    5.9556    2.5220   -1.0600 H   0  0  0  0  0
   14.9366    2.6352   -2.1538 H   0  0  0  0  0
   15.8360    7.6296   -3.3447 H   0  0  0  0  0
   15.9253    7.9525   -1.6056 H   0  0  0  0  0
   18.0488    7.5584   -2.6878 H   0  0  0  0  0
   18.7678    5.3778   -3.2216 H   0  0  0  0  0
   17.3755    5.8114   -4.2093 H   0  0  0  0  0
   17.4490    4.0440   -1.7028 H   0  0  0  0  0
   16.9907    3.5775   -3.3516 H   0  0  0  0  0
   13.4397    7.3446   -1.6729 H   0  0  0  0  0
   11.8407    5.5161   -1.3069 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  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
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3360364

>  <PubChem CID>
57505996

>  <Formula>
C21H20N4O2

>  <Molecular Weight>
360.417000

>  <IUPAC Name>
2-propan-2-yloxy-5-[3-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(CNCC4)C=C3)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(CNCC4)C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C21H20N4O2/c1-13(2)26-19-6-5-16(10-18(19)11-22)21-24-20(25-27-21)15-3-4-17-12-23-8-7-14(17)9-15/h3-6,9-10,13,23H,7-8,12H2,1-2H3

>  <InChI Key>
AHSPGSWUSCHUKP-UHFFFAOYSA-N

