
 CHEMBL2323443

 45 47  0  0  0  0  0  0  0  0999 V2000
    6.2968    2.4202   -2.7384 C   0  0  0  0  0
    5.2327    1.7558   -1.9214 C   0  0  0  0  0
    4.1975    2.2931   -1.5549 O   0  0  0  0  0
    5.6070    0.4836   -1.6109 O   0  0  0  0  0
    4.8190   -0.1371   -0.5895 C   0  0  0  0  0
    5.2128   -1.6161   -0.4691 C   0  0  0  0  0
    5.6785   -1.7815    0.9815 C   0  0  0  0  0
    7.1816   -1.4997    1.1433 C   0  0  0  0  0
    7.5882   -0.0952    0.6667 C   0  0  0  0  0
    6.5290    0.9607    1.0187 C   0  0  0  0  0
    5.0927    0.4361    0.8234 C   0  0  0  0  0
    4.9839   -0.7237    1.7329 N   0  0  0  0  0
    3.6026   -1.0592    2.0635 C   0  0  0  0  0
    8.8325    0.2282    1.3182 O   0  0  0  0  0
    9.6449    1.1242    0.7143 C   0  0  0  0  0
    9.4617    1.6769   -0.3540 O   0  0  0  0  0
   10.8254    1.3318    1.5872 C   0  0  0  0  0
   11.2920    0.2766    2.3917 C   0  0  0  0  0
   12.4078    0.4463    3.2169 C   0  0  0  0  0
   13.0816    1.6666    3.2453 C   0  0  0  0  0
   12.6436    2.7217    2.4451 C   0  0  0  0  0
   11.5203    2.5421    1.6218 C   0  0  0  0  0
   11.0655    3.6848    0.8589 N   0  0  0  0  0
   11.8421    4.1350    0.0063 O   0  0  0  0  0
    9.9776    4.1769    1.1862 O   0  0  0  0  0
    6.1488    3.5033   -2.7053 H   0  0  0  0  0
    6.2513    2.0727   -3.7718 H   0  0  0  0  0
    7.2791    2.2082   -2.3056 H   0  0  0  0  0
    3.7532   -0.0840   -0.8494 H   0  0  0  0  0
    5.9722   -1.9235   -1.1955 H   0  0  0  0  0
    4.3235   -2.2372   -0.6360 H   0  0  0  0  0
    5.4651   -2.7849    1.3673 H   0  0  0  0  0
    7.4652   -1.6265    2.1974 H   0  0  0  0  0
    7.7678   -2.2461    0.5922 H   0  0  0  0  0
    7.7492   -0.1334   -0.4175 H   0  0  0  0  0
    6.6630    1.2825    2.0608 H   0  0  0  0  0
    6.6989    1.8646    0.4225 H   0  0  0  0  0
    4.3885    1.2364    1.0779 H   0  0  0  0  0
    2.9828   -1.2922    1.1923 H   0  0  0  0  0
    3.1348   -0.2276    2.6023 H   0  0  0  0  0
    3.5803   -1.9210    2.7396 H   0  0  0  0  0
   10.7914   -0.6905    2.3844 H   0  0  0  0  0
   12.7489   -0.3788    3.8401 H   0  0  0  0  0
   13.9445    1.7947    3.8955 H   0  0  0  0  0
   13.1669    3.6754    2.4760 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>
CHEMBL2323443

>  <PubChem CID>
71718048

>  <Formula>
C17H20N2O6

>  <Molecular Weight>
348.355000

>  <IUPAC Name>
[(1S,3S,5S,6R)-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-GVAFMPQTSA-N

