
 CHEMBL207698

 54 57  0  0  0  0  0  0  0  0999 V2000
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    3.7836    0.5390    0.0303 O   0  0  0  0  0
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    2.2256    4.5134   -0.9540 C   0  0  0  0  0
    3.2433    3.5567   -0.9764 C   0  0  0  0  0
    1.5172    0.8626    1.3480 H   0  0  0  0  0
    1.0376   -0.8497    1.3641 H   0  0  0  0  0
    1.1907    0.0353   -0.1679 H   0  0  0  0  0
    3.4931   -0.5784    1.7677 H   0  0  0  0  0
    3.2709   -2.9797    1.8464 H   0  0  0  0  0
    3.5935   -5.2526   -1.7968 H   0  0  0  0  0
    3.2496   -0.9589   -1.9553 H   0  0  0  0  0
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    6.8003    0.4222    1.5114 H   0  0  0  0  0
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    8.5035    1.8537    0.3971 H   0  0  0  0  0
    8.3270    3.1581   -0.7842 H   0  0  0  0  0
    6.7718    2.8154    1.6503 H   0  0  0  0  0
    6.7429    4.1161    0.4568 H   0  0  0  0  0
    5.9299    3.0302   -1.8809 H   0  0  0  0  0
    4.7798    4.3718    1.9509 H   0  0  0  0  0
    2.9969    6.0560    1.9685 H   0  0  0  0  0
    1.3556    6.1681    0.1133 H   0  0  0  0  0
    1.4997    4.5488   -1.7617 H   0  0  0  0  0
    3.2813    2.8476   -1.8021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  2 17  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL207698

>  <PubChem CID>
44410162

>  <Formula>
C23H23F6NO

>  <Molecular Weight>
443.433000

>  <IUPAC Name>
4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-phenyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CCC2(N3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CCC2(N3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H23F6NO/c1-14(15-11-17(22(24,25)26)13-18(12-15)23(27,28)29)31-20-8-7-19-9-10-21(20,30-19)16-5-3-2-4-6-16/h2-6,11-14,19-20,30H,7-10H2,1H3/t14-,19?,20?,21?/m1/s1

>  <InChI Key>
AMMYHLCZPFCXBC-LJCGVHFMSA-N

