
 MLS000709291

 50 51  0  0  0  0  0  0  0  0999 V2000
    6.1811    3.7386    7.8728 C   0  0  0  0  0
    6.0643    2.9434    6.5824 C   0  0  0  0  0
    6.5277    3.7594    5.3758 C   0  0  0  0  0
    6.3985    2.9554    4.0811 C   0  0  0  0  0
    6.8617    3.7660    2.8722 C   0  0  0  0  0
    6.7252    2.9657    1.5772 C   0  0  0  0  0
    7.0807    3.7553    0.4413 O   0  0  0  0  0
    8.3952    3.9765    0.1488 C   0  0  0  0  0
    8.6846    4.9530   -0.8153 C   0  0  0  0  0
    9.9906    5.2505   -1.2213 C   0  0  0  0  0
   11.0463    4.5605   -0.6276 C   0  0  0  0  0
   10.7882    3.5738    0.3299 C   0  0  0  0  0
    9.4700    3.2827    0.7120 C   0  0  0  0  0
   12.4474    4.8597   -1.0236 C   0  0  0  0  0
   12.9961    6.0378   -1.0789 N   0  0  0  0  0
   12.2721    7.1058   -0.6314 N   0  0  0  0  0
   12.5856    8.4068   -0.8798 C   0  0  0  0  0
   12.1324    9.4323   -0.2119 N   0  0  0  0  0
   12.8125   10.5901   -0.8678 C   0  0  0  0  0
   13.9380    9.9974   -1.7260 C   0  0  0  0  0
   13.4658    8.6473   -1.8904 N   0  0  0  0  0
   13.3146    3.6791   -1.4005 C   0  0  0  0  0
    7.6064    5.7086   -1.4193 N   0  0  0  0  0
    6.9949    6.5039   -0.6945 O   0  0  0  0  0
    7.4200    5.5398   -2.6328 O   0  0  0  0  0
    5.8467    3.1339    8.7217 H   0  0  0  0  0
    5.5630    4.6413    7.8347 H   0  0  0  0  0
    7.2176    4.0386    8.0567 H   0  0  0  0  0
    5.0218    2.6338    6.4444 H   0  0  0  0  0
    6.6653    2.0305    6.6670 H   0  0  0  0  0
    7.5717    4.0645    5.5173 H   0  0  0  0  0
    5.9305    4.6764    5.3003 H   0  0  0  0  0
    5.3540    2.6517    3.9411 H   0  0  0  0  0
    6.9950    2.0382    4.1573 H   0  0  0  0  0
    7.9013    4.0827    3.0144 H   0  0  0  0  0
    6.2770    4.6906    2.7876 H   0  0  0  0  0
    5.6708    2.6975    1.4402 H   0  0  0  0  0
    7.2707    2.0162    1.6027 H   0  0  0  0  0
   10.1781    6.0079   -1.9809 H   0  0  0  0  0
   11.6059    3.0271    0.7961 H   0  0  0  0  0
    9.3244    2.5043    1.4548 H   0  0  0  0  0
   11.6883    7.0037    0.1955 H   0  0  0  0  0
   12.0823   11.1246   -1.4860 H   0  0  0  0  0
   13.2072   11.2798   -0.1155 H   0  0  0  0  0
   14.8882   10.0045   -1.1816 H   0  0  0  0  0
   14.0581   10.5204   -2.6782 H   0  0  0  0  0
   14.1409    7.8983   -1.9974 H   0  0  0  0  0
   12.7108    2.8199   -1.7046 H   0  0  0  0  0
   13.9338    3.4023   -0.5419 H   0  0  0  0  0
   13.9689    3.9534   -2.2336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  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
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
MLS000709291

>  <PubChem CID>
9590748

>  <Formula>
C17H25N5O3

>  <Molecular Weight>
347.419000

>  <IUPAC Name>
N-[(E)-1-(4-hexoxy-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCOC1=C(C=C(C=C1)C(=NNC2=NCCN2)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCCCOC1=C(C=C(C=C1)/C(=N/NC2=NCCN2)/C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H25N5O3/c1-3-4-5-6-11-25-16-8-7-14(12-15(16)22(23)24)13(2)20-21-17-18-9-10-19-17/h7-8,12H,3-6,9-11H2,1-2H3,(H2,18,19,21)/b20-13+

>  <InChI Key>
AKJVZFLOSQWOMV-DEDYPNTBSA-N

