
 CHEMBL2321893

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3899    3.3813   -2.9460 C   0  0  0  0  0
    4.9877    2.7850   -1.6327 C   0  0  0  0  0
    4.5277    3.4135   -0.6904 O   0  0  0  0  0
    5.2063    1.4422   -1.6483 O   0  0  0  0  0
    4.9491    0.7584   -0.4164 C   0  0  0  0  0
    5.0761   -0.7535   -0.6624 C   0  0  0  0  0
    6.1622   -1.2207    0.3128 C   0  0  0  0  0
    7.5733   -1.1184   -0.2953 C   0  0  0  0  0
    7.9116    0.2983   -0.7883 C   0  0  0  0  0
    7.3942    1.3657    0.1906 C   0  0  0  0  0
    5.9799    1.0383    0.7061 C   0  0  0  0  0
    6.1171   -0.2507    1.4194 N   0  0  0  0  0
    5.0287   -0.5013    2.3601 C   0  0  0  0  0
    9.3413    0.3771   -0.9406 O   0  0  0  0  0
    9.8300    1.4324   -1.6286 C   0  0  0  0  0
    9.1746    2.2905   -2.2008 O   0  0  0  0  0
   11.3043    1.3312   -1.7251 C   0  0  0  0  0
   11.8739    1.7082   -2.9537 C   0  0  0  0  0
   13.2508    1.6070   -3.1597 C   0  0  0  0  0
   14.0713    1.1318   -2.1405 C   0  0  0  0  0
   13.5183    0.7804   -0.9081 C   0  0  0  0  0
   12.1386    0.8890   -0.6887 C   0  0  0  0  0
   11.5814    0.5201    0.9062 Cl  0  0  0  0  0
    6.3877    3.0302   -3.2239 H   0  0  0  0  0
    5.4292    4.4702   -2.8532 H   0  0  0  0  0
    4.6625    3.1097   -3.7143 H   0  0  0  0  0
    3.9251    0.9724   -0.0826 H   0  0  0  0  0
    5.3083   -1.0048   -1.7027 H   0  0  0  0  0
    4.1247   -1.2379   -0.4095 H   0  0  0  0  0
    5.9962   -2.2512    0.6464 H   0  0  0  0  0
    8.3172   -1.4346    0.4491 H   0  0  0  0  0
    7.6780   -1.8222   -1.1306 H   0  0  0  0  0
    7.4613    0.4320   -1.7787 H   0  0  0  0  0
    8.0876    1.4533    1.0385 H   0  0  0  0  0
    7.4048    2.3517   -0.2867 H   0  0  0  0  0
    5.6495    1.8466    1.3687 H   0  0  0  0  0
    4.0354   -0.4995    1.9002 H   0  0  0  0  0
    5.0369    0.2545    3.1531 H   0  0  0  0  0
    5.1741   -1.4706    2.8498 H   0  0  0  0  0
   11.2406    2.0774   -3.7594 H   0  0  0  0  0
   13.6810    1.8969   -4.1158 H   0  0  0  0  0
   15.1438    1.0454   -2.2988 H   0  0  0  0  0
   14.1731    0.4284   -0.1134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 13 39  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 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2321893

>  <PubChem CID>
71718668

>  <Formula>
C17H20ClNO4

>  <Molecular Weight>
337.800000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1CC2CC(CC1N2C)OC(=O)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C[C@@H]1N2C)OC(=O)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C17H20ClNO4/c1-10(20)22-16-8-11-7-12(9-15(16)19(11)2)23-17(21)13-5-3-4-6-14(13)18/h3-6,11-12,15-16H,7-9H2,1-2H3/t11-,12-,15-,16+/m0/s1

>  <InChI Key>
GMQDRAINJQKNMS-GVAFMPQTSA-N

