
 CHEMBL127901

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.7375    6.7409    1.8859 C   0  0  0  0  0
    3.6719    5.8422    1.0916 C   0  0  0  0  0
    2.8953    4.8072    0.2766 C   0  0  0  0  0
    3.7995    3.9406   -0.5966 C   0  0  0  0  0
    4.7134    3.0535    0.2281 C   0  0  0  0  0
    4.2576    2.1935    0.9799 O   0  0  0  0  0
    6.1934    3.1976    0.1016 C   0  0  0  0  0
    6.8090    4.3855   -0.3025 C   0  0  0  0  0
    8.2037    4.4527   -0.4007 C   0  0  0  0  0
    8.9966    3.3444   -0.0972 C   0  0  0  0  0
    8.3838    2.1633    0.3190 C   0  0  0  0  0
    6.9904    2.0928    0.4241 C   0  0  0  0  0
   10.3428    3.5440   -0.2397 O   0  0  0  0  0
   11.1840    2.4211    0.0227 C   0  0  0  0  0
   12.6353    2.8539   -0.1654 C   0  0  0  0  0
   13.5864    1.7024    0.1533 C   0  0  0  0  0
   15.0249    2.0371   -0.0294 C   0  0  0  0  0
   16.0827    1.2685   -0.4698 C   0  0  0  0  0
   17.2535    1.9791   -0.4443 N   0  0  0  0  0
   16.9279    3.1658    0.0093 C   0  0  0  0  0
   15.5918    3.2491    0.2811 N   0  0  0  0  0
    3.3154    7.4523    2.4842 H   0  0  0  0  0
    2.1113    6.1544    2.5653 H   0  0  0  0  0
    2.0833    7.3109    1.2190 H   0  0  0  0  0
    4.3541    5.3404    1.7875 H   0  0  0  0  0
    4.2822    6.4629    0.4256 H   0  0  0  0  0
    2.1775    5.3222   -0.3730 H   0  0  0  0  0
    2.3125    4.1721    0.9544 H   0  0  0  0  0
    4.3523    4.5539   -1.3129 H   0  0  0  0  0
    3.1804    3.2674   -1.2037 H   0  0  0  0  0
    6.2369    5.2789   -0.5291 H   0  0  0  0  0
    8.6756    5.3815   -0.7137 H   0  0  0  0  0
    8.9531    1.2758    0.5751 H   0  0  0  0  0
    6.5278    1.1644    0.7563 H   0  0  0  0  0
   10.9515    1.6083   -0.6756 H   0  0  0  0  0
   11.0434    2.0820    1.0561 H   0  0  0  0  0
   12.8351    3.7178    0.4818 H   0  0  0  0  0
   12.7846    3.2107   -1.1927 H   0  0  0  0  0
   13.3391    0.8478   -0.4894 H   0  0  0  0  0
   13.4338    1.3729    1.1883 H   0  0  0  0  0
   16.0632    0.2359   -0.7961 H   0  0  0  0  0
   17.6057    3.9943    0.1638 H   0  0  0  0  0
   15.1178    4.0647    0.6434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127901

>  <PubChem CID>
10613223

>  <Formula>
C17H22N2O2

>  <Molecular Weight>
286.375000

>  <IUPAC Name>
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]pentan-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(=O)C1=CC=C(C=C1)OCCCC2=CN=CN2

>  <Isomeric SMILES>
CCCCC(=O)C1=CC=C(C=C1)OCCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C17H22N2O2/c1-2-3-6-17(20)14-7-9-16(10-8-14)21-11-4-5-15-12-18-13-19-15/h7-10,12-13H,2-6,11H2,1H3,(H,18,19)

>  <InChI Key>
BATPUILNCDZXRJ-UHFFFAOYSA-N

