
 CHEMBL3733177

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.1173    1.1554    0.7640 C   0  0  0  0  0
   -0.3625    1.5959    0.8027 C   0  0  0  0  0
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    0.4012   -2.5096    0.2688 O   0  0  0  0  0
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    0.2670   -5.0088   -1.2160 C   0  0  0  0  0
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    0.0615   -7.6537   -0.5316 Cl  0  0  0  0  0
    1.5271    1.0960    1.7793 H   0  0  0  0  0
    1.7084    1.8982    0.2162 H   0  0  0  0  0
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    0.5497   -0.9293   -1.8921 H   0  0  0  0  0
    0.6860    0.8069   -1.7662 H   0  0  0  0  0
    2.2374   -0.4946   -0.1533 H   0  0  0  0  0
    1.1992   -1.4153    1.8765 H   0  0  0  0  0
   -0.5062   -0.1490    2.4301 H   0  0  0  0  0
   -1.3169   -2.4860    2.4941 H   0  0  0  0  0
   -2.6789    0.9762    2.6749 H   0  0  0  0  0
   -3.6623    1.8111    4.7526 H   0  0  0  0  0
   -4.3011    0.2379    6.5612 H   0  0  0  0  0
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  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
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 28 29  2  0  0  0
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 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3733177

>  <PubChem CID>
11539607

>  <Formula>
C27H27ClN2O2

>  <Molecular Weight>
446.975000

>  <IUPAC Name>
[(3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] N-(2-chlorophenyl)carbamate

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1CN2CCC1[C@@H](C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O2/c28-22-13-7-8-14-23(22)29-27(31)32-26-21-15-17-30(18-16-21)25(26)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2,(H,29,31)/t25?,26-/m0/s1

>  <InChI Key>
UBMJTPXGHBYFOE-AMVUTOCUSA-N

