
 CHEMBL2323441

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.0545    3.3443   -2.7902 C   0  0  0  0  0
    4.7173    2.6268   -1.5195 C   0  0  0  0  0
    4.1052    3.1156   -0.5812 O   0  0  0  0  0
    5.2060    1.3576   -1.5607 O   0  0  0  0  0
    4.9873    0.5730   -0.3829 C   0  0  0  0  0
    5.4444   -0.8683   -0.6595 C   0  0  0  0  0
    6.4892   -1.1656    0.4229 C   0  0  0  0  0
    7.9115   -0.7686   -0.0160 C   0  0  0  0  0
    8.0120    0.7060   -0.4399 C   0  0  0  0  0
    7.1900    1.6114    0.4929 C   0  0  0  0  0
    5.8255    0.9955    0.8477 C   0  0  0  0  0
    6.1409   -0.2733    1.5418 N   0  0  0  0  0
    5.0282   -0.7709    2.3472 C   0  0  0  0  0
    9.4012    1.0878   -0.4092 O   0  0  0  0  0
    9.7246    2.2321   -1.0660 C   0  0  0  0  0
    8.9671    2.9096   -1.7397 O   0  0  0  0  0
   11.1501    2.5437   -0.7926 C   0  0  0  0  0
   11.6773    2.2498    0.4802 C   0  0  0  0  0
   13.0021    2.5585    0.7922 C   0  0  0  0  0
   13.8124    3.1709   -0.1587 C   0  0  0  0  0
   13.2994    3.4688   -1.4225 C   0  0  0  0  0
   11.9714    3.1574   -1.7458 C   0  0  0  0  0
   11.4549    3.5225   -3.3533 Cl  0  0  0  0  0
    4.6171    2.8153   -3.6407 H   0  0  0  0  0
    6.1398    3.4146   -2.8985 H   0  0  0  0  0
    4.6390    4.3553   -2.7580 H   0  0  0  0  0
    3.9146    0.5584   -0.1479 H   0  0  0  0  0
    5.8350   -1.0112   -1.6725 H   0  0  0  0  0
    4.5882   -1.5433   -0.5373 H   0  0  0  0  0
    6.4905   -2.2233    0.7099 H   0  0  0  0  0
    8.6176   -0.9657    0.8027 H   0  0  0  0  0
    8.2426   -1.4040   -0.8471 H   0  0  0  0  0
    7.6543    0.7876   -1.4733 H   0  0  0  0  0
    7.7604    1.8013    1.4132 H   0  0  0  0  0
    7.0555    2.5978    0.0355 H   0  0  0  0  0
    5.2801    1.6952    1.4912 H   0  0  0  0  0
    4.1093   -0.9416    1.7776 H   0  0  0  0  0
    4.8020   -0.0626    3.1518 H   0  0  0  0  0
    5.3085   -1.7139    2.8294 H   0  0  0  0  0
   11.0548    1.7846    1.2429 H   0  0  0  0  0
   13.3971    2.3249    1.7785 H   0  0  0  0  0
   14.8444    3.4163    0.0818 H   0  0  0  0  0
   13.9452    3.9441   -2.1580 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>
CHEMBL2323441

>  <PubChem CID>
71720488

>  <Formula>
C17H20ClNO4

>  <Molecular Weight>
337.800000

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

