
 CHEMBL1093170

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.6586    2.9541    2.5025 C   0  0  0  0  0
    2.8384    3.6675    3.1523 C   0  0  0  0  0
    2.8442    5.2174    3.0314 C   0  0  0  0  0
    1.5846    5.8003    3.7098 C   0  0  0  0  0
    4.0706    5.7528    3.8035 C   0  0  0  0  0
    2.8663    5.7210    1.5601 C   0  0  0  0  0
    4.0270    5.2530    0.7486 C   0  0  0  0  0
    4.2017    4.1562   -0.0667 C   0  0  0  0  0
    5.4560    4.1466   -0.6152 N   0  0  0  0  0
    6.0554    5.2250   -0.1574 C   0  0  0  0  0
    5.2117    5.9413    0.6543 N   0  0  0  0  0
    7.4513    5.6557   -0.4537 C   0  0  0  0  0
    8.4613    4.6041    0.0123 C   0  0  0  0  0
    9.8789    5.0079   -0.3152 C   0  0  0  0  0
   10.6215    5.7940    0.5750 C   0  0  0  0  0
   11.9229    6.1887    0.2536 C   0  0  0  0  0
   12.4973    5.8042   -0.9629 C   0  0  0  0  0
   11.7590    5.0170   -1.8527 C   0  0  0  0  0
   10.4577    4.6239   -1.5320 C   0  0  0  0  0
   13.8526    6.2363   -1.3116 C   0  0  0  0  0
   14.0759    7.3858   -1.9694 C   0  0  0  0  0
   15.4294    7.7725   -2.2991 C   0  0  0  0  0
   16.4660    6.9951   -1.9559 C   0  0  0  0  0
   16.2209    5.7228   -1.2276 C   0  0  0  0  0
   17.1491    4.9925   -0.9004 O   0  0  0  0  0
   14.9070    5.4338   -0.9540 N   0  0  0  0  0
    1.7765    1.8708    2.6125 H   0  0  0  0  0
    1.5863    3.1696    1.4337 H   0  0  0  0  0
    0.7123    3.2283    2.9772 H   0  0  0  0  0
    3.7651    3.2579    2.7321 H   0  0  0  0  0
    2.8505    3.3909    4.2152 H   0  0  0  0  0
    0.6708    5.5278    3.1714 H   0  0  0  0  0
    1.6263    6.8952    3.7431 H   0  0  0  0  0
    1.4873    5.4413    4.7406 H   0  0  0  0  0
    5.0052    5.3177    3.4348 H   0  0  0  0  0
    4.0007    5.5089    4.8700 H   0  0  0  0  0
    4.1481    6.8425    3.7186 H   0  0  0  0  0
    2.8572    6.8201    1.5540 H   0  0  0  0  0
    1.9418    5.4223    1.0492 H   0  0  0  0  0
    3.4922    3.3679   -0.2825 H   0  0  0  0  0
    5.4344    6.8128    1.1149 H   0  0  0  0  0
    7.6619    6.6189    0.0281 H   0  0  0  0  0
    7.5450    5.8195   -1.5345 H   0  0  0  0  0
    8.2464    3.6318   -0.4509 H   0  0  0  0  0
    8.3699    4.4401    1.0943 H   0  0  0  0  0
   10.1924    6.1036    1.5253 H   0  0  0  0  0
   12.4856    6.7991    0.9567 H   0  0  0  0  0
   12.1913    4.7076   -2.8019 H   0  0  0  0  0
    9.8966    4.0151   -2.2388 H   0  0  0  0  0
   13.2649    8.0424   -2.2689 H   0  0  0  0  0
   15.5818    8.7051   -2.8323 H   0  0  0  0  0
   17.4940    7.2422   -2.1827 H   0  0  0  0  0
   14.7327    4.5661   -0.4609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093170

>  <PubChem CID>
46884627

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
6-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-1H-pyridin-2-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC(=O)N3

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC(=O)N3

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c1-4-22(2,3)14-18-15-23-20(24-18)13-10-16-8-11-17(12-9-16)19-6-5-7-21(26)25-19/h5-9,11-12,15H,4,10,13-14H2,1-3H3,(H,23,24)(H,25,26)

>  <InChI Key>
CQGYWEOGNSVKSP-UHFFFAOYSA-N

