
 UR-AK59

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.7110    0.2669    0.8569 C   0  0  0  0  0
    2.2370    0.3998   -0.5822 C   0  0  0  0  0
    1.0956    0.2121   -1.6344 C   0  0  0  0  0
    1.5854    0.3133   -3.0987 C   0  0  0  0  0
    2.3568   -0.9158   -3.5750 C   0  0  0  0  0
    1.5547   -2.1954   -3.3731 C   0  0  0  0  0
    1.0922   -2.3369   -1.9275 C   0  0  0  0  0
    0.3042   -1.1070   -1.4790 C   0  0  0  0  0
    2.9051    1.7809   -0.6937 C   0  0  0  0  0
    2.4336    2.7091   -1.3513 O   0  0  0  0  0
    4.0588    1.9133    0.0660 N   0  0  0  0  0
    4.8542    3.0240    0.2007 C   0  0  0  0  0
    5.7093    2.9313    1.1474 N   0  0  0  0  0
    6.6470    4.0281    1.3847 C   0  0  0  0  0
    6.0665    5.0124    2.4000 C   0  0  0  0  0
    7.0395    6.1631    2.6658 C   0  0  0  0  0
    6.4918    7.1437    3.6421 C   0  0  0  0  0
    6.5887    7.2303    5.0148 C   0  0  0  0  0
    5.9236    8.3326    5.4854 N   0  0  0  0  0
    5.4255    8.9175    4.4216 C   0  0  0  0  0
    5.7419    8.2361    3.2811 N   0  0  0  0  0
    4.6489    4.0654   -0.6436 N   0  0  0  0  0
    2.4935    0.4552    1.5992 H   0  0  0  0  0
    1.3296   -0.7361    1.0629 H   0  0  0  0  0
    0.9099    0.9910    1.0452 H   0  0  0  0  0
    3.0143   -0.3567   -0.7441 H   0  0  0  0  0
    0.3801    1.0322   -1.4795 H   0  0  0  0  0
    0.7056    0.4392   -3.7447 H   0  0  0  0  0
    2.2003    1.2030   -3.2602 H   0  0  0  0  0
    2.5973   -0.8032   -4.6388 H   0  0  0  0  0
    3.3109   -0.9887   -3.0411 H   0  0  0  0  0
    0.6797   -2.1852   -4.0358 H   0  0  0  0  0
    2.1588   -3.0631   -3.6602 H   0  0  0  0  0
    0.4627   -3.2294   -1.8346 H   0  0  0  0  0
    1.9587   -2.4900   -1.2741 H   0  0  0  0  0
   -0.6045   -1.0385   -2.0926 H   0  0  0  0  0
   -0.0516   -1.2487   -0.4548 H   0  0  0  0  0
    4.3338    1.1682    0.6914 H   0  0  0  0  0
    6.9301    4.5390    0.4566 H   0  0  0  0  0
    7.5734    3.5980    1.7844 H   0  0  0  0  0
    5.8411    4.4860    3.3368 H   0  0  0  0  0
    5.1105    5.4093    2.0356 H   0  0  0  0  0
    7.2735    6.6769    1.7250 H   0  0  0  0  0
    7.9868    5.7652    3.0499 H   0  0  0  0  0
    7.1055    6.5589    5.6889 H   0  0  0  0  0
    4.8366    9.8249    4.4140 H   0  0  0  0  0
    5.4723    8.5001    2.3439 H   0  0  0  0  0
    3.7557    4.0255   -1.1388 H   0  0  0  0  0
    4.8662    4.9845   -0.2895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
UR-AK59

>  <PubChem CID>
25149429

>  <Formula>
C16H27N5O

>  <Molecular Weight>
305.426000

>  <IUPAC Name>
2-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1CCCCC1)C(=O)NC(=NCCCC2=CN=CN2)N

>  <Isomeric SMILES>
CC(C1CCCCC1)C(=O)NC(=NCCCC2=CN=CN2)N

>  <InChI Std. ID>
InChI=1S/C16H27N5O/c1-12(13-6-3-2-4-7-13)15(22)21-16(17)19-9-5-8-14-10-18-11-20-14/h10-13H,2-9H2,1H3,(H,18,20)(H3,17,19,21,22)

>  <InChI Key>
AFTLSANLJDCKNX-UHFFFAOYSA-N

