
 Spiramide

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.0293    1.0176   -0.8667 C   0  0  0  0  0
    1.4568    1.0232   -0.5216 C   0  0  0  0  0
    1.8501    0.1216    0.5575 N   0  0  0  0  0
    1.4943   -1.2558    0.2193 C   0  0  0  0  0
    0.0102   -1.4946   -0.0496 C   0  0  0  0  0
   -0.7233   -0.3571   -0.7891 C   0  0  0  0  0
   -2.0219   -0.1130    0.0197 C   0  0  0  0  0
   -2.1308    0.2737    1.1736 O   0  0  0  0  0
   -3.0934   -0.4048   -0.7768 N   0  0  0  0  0
   -2.7408   -0.8530   -2.0703 C   0  0  0  0  0
   -1.2879   -0.7890   -2.1132 N   0  0  0  0  0
   -0.6176   -1.2231   -3.2413 C   0  0  0  0  0
   -1.2989   -1.6458   -4.4012 C   0  0  0  0  0
   -0.6354   -2.1152   -5.5449 C   0  0  0  0  0
    0.7490   -2.1760   -5.5695 C   0  0  0  0  0
    1.4578   -1.7512   -4.4572 C   0  0  0  0  0
    0.7772   -1.2770   -3.3258 C   0  0  0  0  0
    1.3853    0.5026    1.8985 C   0  0  0  0  0
    2.0637    1.7760    2.4253 C   0  0  0  0  0
    1.7067    2.0191    3.8923 C   0  0  0  0  0
    2.3207    0.9996    4.6814 O   0  0  0  0  0
    2.1251    1.0456    6.0322 C   0  0  0  0  0
    2.9708    0.2106    6.7717 C   0  0  0  0  0
    2.8713    0.1516    8.1619 C   0  0  0  0  0
    1.9152    0.9238    8.8077 C   0  0  0  0  0
    1.0608    1.7509    8.0874 C   0  0  0  0  0
    1.1658    1.8145    6.6945 C   0  0  0  0  0
    1.8118    0.8688   10.1420 F   0  0  0  0  0
   -0.1561    1.4578   -1.8647 H   0  0  0  0  0
   -0.5143    1.7314   -0.1862 H   0  0  0  0  0
    2.0367    0.7664   -1.4156 H   0  0  0  0  0
    1.7706    2.0509   -0.3033 H   0  0  0  0  0
    1.8274   -1.9355    1.0149 H   0  0  0  0  0
    2.0873   -1.5674   -0.6467 H   0  0  0  0  0
   -0.0970   -2.4430   -0.5917 H   0  0  0  0  0
   -0.4604   -1.6799    0.9261 H   0  0  0  0  0
   -4.0394   -0.3259   -0.4324 H   0  0  0  0  0
   -3.1169   -1.8758   -2.1864 H   0  0  0  0  0
   -3.2101   -0.1848   -2.8003 H   0  0  0  0  0
   -2.3831   -1.6240   -4.4561 H   0  0  0  0  0
   -1.2089   -2.4324   -6.4122 H   0  0  0  0  0
    1.2709   -2.5454   -6.4473 H   0  0  0  0  0
    2.5444   -1.7845   -4.4569 H   0  0  0  0  0
    1.3933   -0.9506   -2.5049 H   0  0  0  0  0
    1.6226   -0.3131    2.5928 H   0  0  0  0  0
    0.2991    0.6296    1.9297 H   0  0  0  0  0
    1.7494    2.6461    1.8392 H   0  0  0  0  0
    3.1520    1.6749    2.3282 H   0  0  0  0  0
    0.6173    2.0002    4.0056 H   0  0  0  0  0
    2.0943    2.9977    4.1981 H   0  0  0  0  0
    3.7143   -0.3935    6.2573 H   0  0  0  0  0
    3.5295   -0.4890    8.7388 H   0  0  0  0  0
    0.3148    2.3380    8.6136 H   0  0  0  0  0
    0.4780    2.4598    6.1594 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  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 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
Spiramide

>  <PubChem CID>
68186

>  <Formula>
C22H26FN3O2

>  <Molecular Weight>
383.467000

>  <IUPAC Name>
8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)

>  <InChI Key>
FJUKDAZEABGEIH-UHFFFAOYSA-N

