
 103827-18-5

 51 51  0  0  0  0  0  0  0  0999 V2000
    2.4846    4.5020    5.0992 C   0  0  0  0  0
    2.6364    5.2156    3.7662 C   0  0  0  0  0
    3.7283    4.5803    2.9055 C   0  0  0  0  0
    3.8923    5.3294    1.5877 C   0  0  0  0  0
    4.9560    4.7666    0.7779 N   0  0  0  0  0
    5.4792    5.4838   -0.2759 C   0  0  0  0  0
    5.1825    6.6504   -0.5116 O   0  0  0  0  0
    6.4778    4.7223   -1.1198 C   0  0  0  0  0
    7.8476    4.5916   -0.4529 C   0  0  0  0  0
    8.5431    5.9465   -0.2842 C   0  0  0  0  0
    9.9411    5.8479    0.3421 C   0  0  0  0  0
   11.0014    5.0843   -0.4790 C   0  0  0  0  0
   11.1432    5.6527   -1.8967 C   0  0  0  0  0
   12.3269    5.1779    0.1618 N   0  0  0  0  0
   12.4413    4.3855    1.3976 C   0  0  0  0  0
   13.8928    4.3537    1.9202 C   0  0  0  0  0
   14.4685    5.6868    2.2726 C   0  0  0  0  0
   15.6323    6.0397    2.9211 C   0  0  0  0  0
   15.7522    7.4020    3.0122 N   0  0  0  0  0
   14.6866    7.8843    2.4172 C   0  0  0  0  0
   13.8867    6.8881    1.9410 N   0  0  0  0  0
    1.7066    4.9840    5.7006 H   0  0  0  0  0
    3.4192    4.5307    5.6687 H   0  0  0  0  0
    2.2014    3.4541    4.9544 H   0  0  0  0  0
    2.8747    6.2696    3.9508 H   0  0  0  0  0
    1.6788    5.1893    3.2322 H   0  0  0  0  0
    3.4821    3.5302    2.7063 H   0  0  0  0  0
    4.6800    4.5828    3.4508 H   0  0  0  0  0
    4.1124    6.3877    1.7724 H   0  0  0  0  0
    2.9712    5.2788    0.9968 H   0  0  0  0  0
    5.0581    3.7596    0.7589 H   0  0  0  0  0
    6.5669    5.2258   -2.0891 H   0  0  0  0  0
    6.0696    3.7251   -1.3225 H   0  0  0  0  0
    8.4630    3.9357   -1.0774 H   0  0  0  0  0
    7.7481    4.1071    0.5249 H   0  0  0  0  0
    7.9339    6.5816    0.3718 H   0  0  0  0  0
    8.5938    6.4683   -1.2461 H   0  0  0  0  0
    9.8312    5.3834    1.3290 H   0  0  0  0  0
   10.2981    6.8713    0.5220 H   0  0  0  0  0
   10.7200    4.0277   -0.5703 H   0  0  0  0  0
   11.3694    6.7239   -1.8776 H   0  0  0  0  0
   10.2281    5.5054   -2.4773 H   0  0  0  0  0
   11.9464    5.1480   -2.4459 H   0  0  0  0  0
   13.0376    4.8455   -0.4942 H   0  0  0  0  0
   12.1229    3.3530    1.2118 H   0  0  0  0  0
   11.7953    4.8037    2.1772 H   0  0  0  0  0
   14.5396    3.8760    1.1746 H   0  0  0  0  0
   13.9200    3.7180    2.8149 H   0  0  0  0  0
   16.3929    5.3835    3.3255 H   0  0  0  0  0
   14.4458    8.9315    2.2944 H   0  0  0  0  0
   13.0314    6.9953    1.4068 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  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
M  END

>  <Chemical Name>
103827-18-5

>  <PubChem CID>
13974548

>  <Formula>
C16H30N4O

>  <Molecular Weight>
294.443000

>  <IUPAC Name>
N-butyl-6-[2-(1H-imidazol-5-yl)ethylamino]heptanamide

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCNC(=O)CCCCC(C)NCCC1=CN=CN1

>  <Isomeric SMILES>
CCCCNC(=O)CCCCC(C)NCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C16H30N4O/c1-3-4-10-19-16(21)8-6-5-7-14(2)18-11-9-15-12-17-13-20-15/h12-14,18H,3-11H2,1-2H3,(H,17,20)(H,19,21)

>  <InChI Key>
ZNEWKFPYDSIEPE-UHFFFAOYSA-N

