
 Imidazol-1-yl compound 1

 45 49  0  0  0  0  0  0  0  0999 V2000
    2.7301   -0.9508   -2.1555 C   0  0  0  0  0
    2.5814   -0.1109   -0.9401 C   0  0  0  0  0
    2.8342    1.1815   -0.8705 N   0  0  0  0  0
    2.6138    1.5413    0.4311 C   0  0  0  0  0
    2.2089    0.4579    1.1704 C   0  0  0  0  0
    2.1629   -0.5837    0.2828 N   0  0  0  0  0
    1.7705   -1.9422    0.6117 C   0  0  0  0  0
    0.3104   -2.2632    0.2639 C   0  0  0  0  0
   -0.6915   -1.3904    1.0595 C   0  0  0  0  0
   -2.1554   -1.7270    0.7289 C   0  0  0  0  0
   -2.3377   -3.1985    0.8010 C   0  0  0  0  0
   -1.3295   -4.1511    0.7122 C   0  0  0  0  0
    0.0610   -3.7611    0.5152 C   0  0  0  0  0
    0.9734   -4.5834    0.4791 O   0  0  0  0  0
   -1.9285   -5.4379    0.8430 C   0  0  0  0  0
   -3.2886   -5.2150    0.9794 C   0  0  0  0  0
   -3.5189   -3.8610    0.9460 N   0  0  0  0  0
   -4.8819   -3.3578    1.0286 C   0  0  0  0  0
   -5.8147   -4.3532    1.7505 C   0  0  0  0  0
   -5.6986   -5.8000    1.2184 C   0  0  0  0  0
   -4.2577   -6.2094    1.1257 C   0  0  0  0  0
   -3.7962   -7.5275    1.1122 C   0  0  0  0  0
   -2.4303   -7.8047    0.9840 C   0  0  0  0  0
   -1.4846   -6.7730    0.8490 C   0  0  0  0  0
    3.0697   -0.3418   -2.9995 H   0  0  0  0  0
    1.7776   -1.4090   -2.4354 H   0  0  0  0  0
    3.4698   -1.7404   -1.9931 H   0  0  0  0  0
    2.7624    2.5593    0.7665 H   0  0  0  0  0
    1.9504    0.3511    2.2142 H   0  0  0  0  0
    1.9568   -2.0913    1.6829 H   0  0  0  0  0
    2.4633   -2.6068    0.0820 H   0  0  0  0  0
    0.1427   -2.0956   -0.8081 H   0  0  0  0  0
   -0.5238   -1.5386    2.1352 H   0  0  0  0  0
   -0.5316   -0.3272    0.8518 H   0  0  0  0  0
   -2.8131   -1.2081    1.4338 H   0  0  0  0  0
   -2.3993   -1.3779   -0.2809 H   0  0  0  0  0
   -4.8648   -2.4028    1.5618 H   0  0  0  0  0
   -5.2156   -3.1888   -0.0012 H   0  0  0  0  0
   -5.5598   -4.3538    2.8191 H   0  0  0  0  0
   -6.8529   -4.0117    1.6721 H   0  0  0  0  0
   -6.1504   -5.8668    0.2219 H   0  0  0  0  0
   -6.2446   -6.4752    1.8864 H   0  0  0  0  0
   -4.5003   -8.3512    1.2038 H   0  0  0  0  0
   -2.0909   -8.8381    0.9827 H   0  0  0  0  0
   -0.4281   -7.0050    0.7448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
Imidazol-1-yl compound 1

>  <PubChem CID>
65939

>  <Formula>
C20H21N3O

>  <Molecular Weight>
319.408000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NC=CN1CC2CCC3=C(C2=O)C4=C5N3CCCC5=CC=C4

>  <Isomeric SMILES>
CC1=NC=CN1CC2CCC3=C(C2=O)C4=C5N3CCCC5=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3

>  <InChI Key>
NCNFDKWULDWJDS-UHFFFAOYSA-N

