
 CHEMBL3736163

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.8824    1.3124   -3.6186 C   0  0  0  0  0
    3.0705    0.7747   -2.8791 C   0  0  0  0  0
    4.1718    0.4725   -3.6054 N   0  0  0  0  0
    5.2482   -0.0088   -2.9319 C   0  0  0  0  0
    5.2923   -0.2074   -1.5572 C   0  0  0  0  0
    4.1404    0.1113   -0.8344 C   0  0  0  0  0
    3.0179    0.6073   -1.4987 C   0  0  0  0  0
    6.4905   -0.7230   -0.9191 C   0  0  0  0  0
    6.6285   -0.8808    0.4074 N   0  0  0  0  0
    7.9158   -1.3903    0.5514 O   0  0  0  0  0
    8.4322   -1.5044   -0.7059 C   0  0  0  0  0
    7.6073   -1.0884   -1.6400 N   0  0  0  0  0
    9.8299   -2.0244   -0.8157 C   0  0  0  0  0
   10.3360   -1.9994   -2.2847 C   0  0  0  0  0
    9.6114   -2.9934   -3.2263 C   0  0  0  0  0
    9.3654   -4.2713   -2.5173 C   0  0  0  0  0
    9.5126   -4.4695   -1.1630 C   0  0  0  0  0
    9.9631   -3.4393   -0.2013 C   0  0  0  0  0
    9.1911   -5.7437   -0.8372 N   0  0  0  0  0
    8.8166   -6.3556   -1.9525 N   0  0  0  0  0
    8.8876   -5.4731   -2.9805 N   0  0  0  0  0
    8.4328   -5.8743   -4.3217 C   0  0  0  0  0
    7.2384   -5.0065   -4.7594 C   0  0  0  0  0
    9.5770   -5.7505   -5.3440 C   0  0  0  0  0
    7.9604   -7.3508   -4.3466 C   0  0  0  0  0
    2.0835    1.3659   -4.6933 H   0  0  0  0  0
    1.6429    2.3204   -3.2657 H   0  0  0  0  0
    1.0155    0.6621   -3.4661 H   0  0  0  0  0
    6.1051   -0.2335   -3.5628 H   0  0  0  0  0
    4.1050   -0.0227    0.2444 H   0  0  0  0  0
    2.1200    0.8572   -0.9420 H   0  0  0  0  0
   10.4634   -1.3440   -0.2308 H   0  0  0  0  0
   11.4060   -2.2502   -2.2761 H   0  0  0  0  0
   10.2603   -0.9882   -2.7036 H   0  0  0  0  0
   10.2340   -3.1390   -4.1124 H   0  0  0  0  0
    8.6624   -2.5593   -3.5545 H   0  0  0  0  0
    9.4092   -3.5267    0.7401 H   0  0  0  0  0
   11.0196   -3.6283    0.0273 H   0  0  0  0  0
    6.4315   -5.0420   -4.0182 H   0  0  0  0  0
    6.8294   -5.3504   -5.7164 H   0  0  0  0  0
    7.5180   -3.9576   -4.8920 H   0  0  0  0  0
   10.4681   -6.2938   -5.0089 H   0  0  0  0  0
    9.8674   -4.7114   -5.5167 H   0  0  0  0  0
    9.2819   -6.1587   -6.3178 H   0  0  0  0  0
    8.7684   -8.0350   -4.0613 H   0  0  0  0  0
    7.6240   -7.6424   -5.3485 H   0  0  0  0  0
    7.1210   -7.5167   -3.6609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  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 18  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736163

>  <PubChem CID>
127034895

>  <Formula>
C18H22N6O

>  <Molecular Weight>
338.415000

>  <IUPAC Name>
5-(1-tert-butyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)-3-(6-methylpyridin-3-yl)-1,2,4-oxadiazole

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=C(C=C1)C2=NOC(=N2)C3CCC4=C(C3)N=NN4C(C)(C)C

>  <Isomeric SMILES>
CC1=NC=C(C=C1)C2=NOC(=N2)C3CCC4=C(C3)N=NN4C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C18H22N6O/c1-11-5-6-13(10-19-11)16-20-17(25-22-16)12-7-8-15-14(9-12)21-23-24(15)18(2,3)4/h5-6,10,12H,7-9H2,1-4H3

>  <InChI Key>
ACUZFUJPTKCPTR-UHFFFAOYSA-N

