
 CHEMBL2323447

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.6727    3.7760   -2.7523 C   0  0  0  0  0
    5.1592    3.0096   -1.5707 C   0  0  0  0  0
    4.4279    3.4752   -0.7087 O   0  0  0  0  0
    5.6029    1.7260   -1.6098 O   0  0  0  0  0
    5.1751    0.8868   -0.5315 C   0  0  0  0  0
    5.5268   -0.5642   -0.8853 C   0  0  0  0  0
    6.4428   -1.0322    0.2472 C   0  0  0  0  0
    7.9223   -0.7179   -0.0288 C   0  0  0  0  0
    8.2037    0.7796   -0.2412 C   0  0  0  0  0
    7.3362    1.6674    0.6655 C   0  0  0  0  0
    5.9027    1.1307    0.8127 C   0  0  0  0  0
    6.0595   -0.2151    1.4094 N   0  0  0  0  0
    4.8501   -0.6912    2.0737 C   0  0  0  0  0
    9.5991    0.9869    0.0557 O   0  0  0  0  0
   10.1799    2.1146   -0.4151 C   0  0  0  0  0
    9.6565    2.9501   -1.1325 O   0  0  0  0  0
   11.5827    2.1907    0.0843 C   0  0  0  0  0
   12.0960    1.2634    1.0048 C   0  0  0  0  0
   13.4134    1.3721    1.4549 C   0  0  0  0  0
   14.2238    2.4057    0.9902 C   0  0  0  0  0
   13.7215    3.3331    0.0785 C   0  0  0  0  0
   12.4033    3.2287   -0.3737 C   0  0  0  0  0
    6.1128    4.7157   -2.4099 H   0  0  0  0  0
    4.8512    3.9658   -3.4470 H   0  0  0  0  0
    6.4518    3.2098   -3.2723 H   0  0  0  0  0
    4.0857    0.9603   -0.4128 H   0  0  0  0  0
    5.9887   -0.6699   -1.8726 H   0  0  0  0  0
    4.6082   -1.1643   -0.8833 H   0  0  0  0  0
    6.3417   -2.1077    0.4322 H   0  0  0  0  0
    8.5325   -1.0902    0.8058 H   0  0  0  0  0
    8.2678   -1.2720   -0.9111 H   0  0  0  0  0
    8.0255    1.0192   -1.2966 H   0  0  0  0  0
    7.8028    1.7443    1.6579 H   0  0  0  0  0
    7.3232    2.6930    0.2784 H   0  0  0  0  0
    5.3372    1.8094    1.4616 H   0  0  0  0  0
    3.9671   -0.7082    1.4274 H   0  0  0  0  0
    4.6268   -0.0587    2.9398 H   0  0  0  0  0
    5.0093   -1.7045    2.4595 H   0  0  0  0  0
   11.4799    0.4528    1.3858 H   0  0  0  0  0
   13.8024    0.6509    2.1691 H   0  0  0  0  0
   15.2496    2.4885    1.3430 H   0  0  0  0  0
   14.3563    4.1398   -0.2796 H   0  0  0  0  0
   12.0201    3.9599   -1.0827 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  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 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  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 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2323447

>  <PubChem CID>
71720489

>  <Formula>
C17H21NO4

>  <Molecular Weight>
303.358000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3

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

>  <InChI Std. ID>
InChI=1S/C17H21NO4/c1-11(19)21-16-9-13-8-14(10-15(16)18(13)2)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15-,16+/m0/s1

>  <InChI Key>
DLIFIQGFJYIOIZ-YHUYYLMFSA-N

