
 CHEMBL3727861

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.0708    2.4491    1.3793 C   0  0  0  0  0
   -1.9569    1.5550    0.4842 C   0  0  0  0  0
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    5.3665   -3.9290    4.6213 F   0  0  0  0  0
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   -2.8230    2.1283    0.1307 H   0  0  0  0  0
   -2.3709    0.7183    1.0611 H   0  0  0  0  0
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    1.0836    2.7304    1.6878 H   0  0  0  0  0
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    0.3705   -1.9190    1.8503 H   0  0  0  0  0
    3.4253   -0.9400    1.8867 H   0  0  0  0  0
    5.4045   -2.1257    2.7545 H   0  0  0  0  0
    2.9461   -4.3308    5.4791 H   0  0  0  0  0
    0.9330   -3.1689    4.6262 H   0  0  0  0  0
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   -0.9561   -2.6893   -1.2363 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3727861

>  <PubChem CID>
11618499

>  <Formula>
C28H28FNO

>  <Molecular Weight>
413.536000

>  <IUPAC Name>
(2E)-2-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)-1-(4-fluorophenyl)ethanol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN2CCC1C(=CC(C3=CC=C(C=C3)F)O)C2C(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN2CCC1/C(=C\C(C3=CC=C(C=C3)F)O)/C2C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H28FNO/c29-24-13-11-21(12-14-24)26(31)19-25-20-15-17-30(18-16-20)28(25)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,26-28,31H,15-18H2/b25-19+

>  <InChI Key>
WXLTVTMEQSZESS-NCELDCMTSA-N

