
 CHEMBL2323442

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.2221    3.2879   -1.6999 C   0  0  0  0  0
    4.5767    2.2514   -0.8347 C   0  0  0  0  0
    3.7047    2.4844   -0.0094 O   0  0  0  0  0
    5.1092    1.0233   -1.0893 O   0  0  0  0  0
    4.4954   -0.0518   -0.3735 C   0  0  0  0  0
    4.9908   -1.3958   -0.9230 C   0  0  0  0  0
    5.4587   -2.1785    0.3115 C   0  0  0  0  0
    6.9593   -1.9857    0.5800 C   0  0  0  0  0
    7.3513   -0.5065    0.7219 C   0  0  0  0  0
    6.2778    0.3123    1.4625 C   0  0  0  0  0
    4.8411   -0.1193    1.1270 C   0  0  0  0  0
    4.7694   -1.5587    1.4571 N   0  0  0  0  0
    3.3992   -2.0361    1.6251 C   0  0  0  0  0
    8.5735   -0.4540    1.4869 O   0  0  0  0  0
    9.3095    0.6744    1.3775 C   0  0  0  0  0
    9.2002    1.5577    0.5469 O   0  0  0  0  0
   10.2161    0.7512    2.5384 C   0  0  0  0  0
    9.7030    0.4776    3.8179 C   0  0  0  0  0
   10.4955    0.6641    4.9531 C   0  0  0  0  0
   11.8041    1.1306    4.8260 C   0  0  0  0  0
   12.3286    1.4058    3.5624 C   0  0  0  0  0
   11.5259    1.2147    2.4273 C   0  0  0  0  0
   12.1186    1.4474    1.1263 N   0  0  0  0  0
   12.6680    2.5422    0.9457 O   0  0  0  0  0
   12.1081    0.5015    0.3276 O   0  0  0  0  0
    5.2270    2.9521   -2.7409 H   0  0  0  0  0
    6.2391    3.4811   -1.3528 H   0  0  0  0  0
    4.6400    4.2130   -1.6482 H   0  0  0  0  0
    3.4072   -0.0060   -0.5207 H   0  0  0  0  0
    5.7751   -1.2879   -1.6798 H   0  0  0  0  0
    4.1493   -1.9191   -1.3936 H   0  0  0  0  0
    5.2503   -3.2505    0.2195 H   0  0  0  0  0
    7.2424   -2.5343    1.4892 H   0  0  0  0  0
    7.5499   -2.4369   -0.2274 H   0  0  0  0  0
    7.5218   -0.0931   -0.2804 H   0  0  0  0  0
    6.4340    0.2180    2.5461 H   0  0  0  0  0
    6.4206    1.3782    1.2468 H   0  0  0  0  0
    4.1497    0.4792    1.7311 H   0  0  0  0  0
    2.7704   -1.9003    0.7398 H   0  0  0  0  0
    2.9222   -1.5192    2.4651 H   0  0  0  0  0
    3.4045   -3.1027    1.8757 H   0  0  0  0  0
    8.6750    0.1408    3.9406 H   0  0  0  0  0
   10.0832    0.4566    5.9393 H   0  0  0  0  0
   12.4142    1.2795    5.7150 H   0  0  0  0  0
   13.3531    1.7618    3.4700 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  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>
CHEMBL2323442

>  <PubChem CID>
71716836

>  <Formula>
C17H20N2O6

>  <Molecular Weight>
348.355000

>  <IUPAC Name>
[(1S,3R,5S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-nitrobenzoate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)OC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3[N+](=O)[O-]

>  <Isomeric SMILES>
CC(=O)O[C@H]1C[C@@H]2C[C@H](C[C@@H]1N2C)OC(=O)C3=CC=CC=C3[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H20N2O6/c1-10(20)24-16-8-11-7-12(9-15(16)18(11)2)25-17(21)13-5-3-4-6-14(13)19(22)23/h3-6,11-12,15-16H,7-9H2,1-2H3/t11-,12+,15-,16-/m0/s1

>  <InChI Key>
FSGYKLAGSGORJN-VZAMPYOESA-N

