
 p-Cumaroylagmatin

 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.6364   -0.1061   -0.5576 C   0  0  0  0  0
    0.7536   -0.2233   -0.4850 C   0  0  0  0  0
    1.3408   -0.7573    0.6545 C   0  0  0  0  0
    0.5608   -1.1782    1.7259 C   0  0  0  0  0
   -0.8307   -1.0602    1.6517 C   0  0  0  0  0
   -1.4421   -0.5126    0.5153 C   0  0  0  0  0
   -2.9077   -0.4431    0.4564 C   0  0  0  0  0
   -3.5775    0.5894   -0.0766 C   0  0  0  0  0
   -5.0597    0.5659   -0.1277 C   0  0  0  0  0
   -5.7211   -0.4211    0.1665 O   0  0  0  0  0
   -5.5886    1.7651   -0.5373 N   0  0  0  0  0
   -7.0199    1.9807   -0.5967 C   0  0  0  0  0
   -7.3465    3.1774   -1.4824 C   0  0  0  0  0
   -8.8547    3.4064   -1.5892 C   0  0  0  0  0
   -9.1962    4.5948   -2.4885 C   0  0  0  0  0
   -8.6869    5.8172   -1.8728 N   0  0  0  0  0
   -8.8498    6.9220   -2.4935 C   0  0  0  0  0
   -9.4512    7.1764   -3.6764 N   0  0  0  0  0
   -8.3679    8.0677   -1.9650 N   0  0  0  0  0
    2.6996   -0.8607    0.6790 O   0  0  0  0  0
   -1.0790    0.2883   -1.4686 H   0  0  0  0  0
    1.3733    0.0908   -1.3199 H   0  0  0  0  0
    1.0099   -1.6009    2.6188 H   0  0  0  0  0
   -1.4353   -1.3958    2.4920 H   0  0  0  0  0
   -3.4468   -1.2856    0.8858 H   0  0  0  0  0
   -3.0692    1.4488   -0.4932 H   0  0  0  0  0
   -4.9876    2.5766   -0.5853 H   0  0  0  0  0
   -7.3709    2.1456    0.4275 H   0  0  0  0  0
   -7.5011    1.0722   -0.9756 H   0  0  0  0  0
   -6.9246    3.0191   -2.4836 H   0  0  0  0  0
   -6.8554    4.0701   -1.0747 H   0  0  0  0  0
   -9.2742    3.5679   -0.5893 H   0  0  0  0  0
   -9.3294    2.5075   -1.9993 H   0  0  0  0  0
  -10.2863    4.6496   -2.5937 H   0  0  0  0  0
   -8.7568    4.4440   -3.4826 H   0  0  0  0  0
  -10.0392    6.4255   -4.0135 H   0  0  0  0  0
   -9.9565    8.0546   -3.6657 H   0  0  0  0  0
   -7.7806    7.8549   -1.1642 H   0  0  0  0  0
   -7.8598    8.6214   -2.6436 H   0  0  0  0  0
    2.9632   -1.2777    1.5153 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
p-Cumaroylagmatin

>  <PubChem CID>
440362

>  <Formula>
C14H20N4O2

>  <Molecular Weight>
276.340000

>  <IUPAC Name>
N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1C=CC(=O)NCCCCN=C(N)N)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C=CC(=O)NCCCCN=C(N)N)O

>  <InChI Std. ID>
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)

>  <InChI Key>
AKIHYQWCLCDMMI-UHFFFAOYSA-N

