
 UR-AK68

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.6406   -0.6216   -2.3220 C   0  0  0  0  0
    3.2145   -0.2027   -0.9100 C   0  0  0  0  0
    2.7986   -1.3541   -0.0082 C   0  0  0  0  0
    1.8168   -1.1386    0.9744 C   0  0  0  0  0
    1.3939   -2.1787    1.8058 C   0  0  0  0  0
    1.9477   -3.4487    1.6719 C   0  0  0  0  0
    2.9351   -3.6751    0.7174 C   0  0  0  0  0
    3.3643   -2.6343   -0.1103 C   0  0  0  0  0
    4.3382    0.6307   -0.2863 C   0  0  0  0  0
    5.5062    0.2431   -0.2429 O   0  0  0  0  0
    3.9157    1.8755    0.1722 N   0  0  0  0  0
    4.7040    2.8740    0.6909 C   0  0  0  0  0
    4.2556    4.0458    0.9641 N   0  0  0  0  0
    2.8619    4.4167    0.7773 C   0  0  0  0  0
    2.6855    5.8933    1.1365 C   0  0  0  0  0
    3.0474    6.1889    2.5949 C   0  0  0  0  0
    2.8145    7.6191    2.9373 C   0  0  0  0  0
    3.6080    8.7385    2.8024 C   0  0  0  0  0
    2.9645    9.8548    3.2705 N   0  0  0  0  0
    1.7970    9.4295    3.6928 C   0  0  0  0  0
    1.6583    8.0830    3.5125 N   0  0  0  0  0
    6.0120    2.6224    0.9173 N   0  0  0  0  0
    3.8110    0.2643   -2.9445 H   0  0  0  0  0
    2.8686   -1.2308   -2.8039 H   0  0  0  0  0
    4.5760   -1.1919   -2.3231 H   0  0  0  0  0
    2.3311    0.4353   -1.0495 H   0  0  0  0  0
    1.3639   -0.1582    1.1008 H   0  0  0  0  0
    0.6303   -1.9986    2.5582 H   0  0  0  0  0
    1.6159   -4.2599    2.3146 H   0  0  0  0  0
    3.3766   -4.6636    0.6169 H   0  0  0  0  0
    4.1488   -2.8454   -0.8331 H   0  0  0  0  0
    2.9436    2.1048    0.0575 H   0  0  0  0  0
    2.2106    3.8057    1.4130 H   0  0  0  0  0
    2.5610    4.2769   -0.2676 H   0  0  0  0  0
    1.6420    6.1775    0.9493 H   0  0  0  0  0
    3.3036    6.5090    0.4702 H   0  0  0  0  0
    4.1020    5.9518    2.7798 H   0  0  0  0  0
    2.4585    5.5475    3.2622 H   0  0  0  0  0
    4.6091    8.7968    2.3940 H   0  0  0  0  0
    1.0215   10.0408    4.1341 H   0  0  0  0  0
    0.8494    7.5332    3.7653 H   0  0  0  0  0
    6.4100    1.8069    0.4560 H   0  0  0  0  0
    6.6059    3.4384    0.9791 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 32  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 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
UR-AK68

>  <PubChem CID>
25149706

>  <Formula>
C16H21N5O

>  <Molecular Weight>
299.378000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)C(=O)NC(=NCCCC2=CN=CN2)N

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)C(=O)NC(=NCCCC2=CN=CN2)N

>  <InChI Std. ID>
InChI=1S/C16H21N5O/c1-12(13-6-3-2-4-7-13)15(22)21-16(17)19-9-5-8-14-10-18-11-20-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,18,20)(H3,17,19,21,22)

>  <InChI Key>
AECNWVFAWBLCAX-UHFFFAOYSA-N

