
 CHEMBL1946122

 52 55  0  0  0  0  0  0  0  0999 V2000
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   -0.2391   -0.7684    1.3055 N   0  0  0  0  0
    0.6736   -1.2286    2.3526 C   0  0  0  0  0
    0.4947   -0.4766    3.6732 C   0  0  0  0  0
    1.4663   -1.0024    4.7279 C   0  0  0  0  0
    1.2950   -0.2260    5.9129 O   0  0  0  0  0
    2.0918   -0.5363    6.9800 C   0  0  0  0  0
    1.8596    0.2391    8.1223 C   0  0  0  0  0
    2.5983    0.0249    9.2865 C   0  0  0  0  0
    3.5706   -0.9645    9.3034 C   0  0  0  0  0
    3.8178   -1.7414    8.1769 C   0  0  0  0  0
    3.0766   -1.5271    7.0109 C   0  0  0  0  0
    4.2814   -1.1757   10.4188 F   0  0  0  0  0
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    2.1633    2.6917   -6.1436 Cl  0  0  0  0  0
    3.2724   -0.2026   -0.3819 O   0  0  0  0  0
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   -1.0726   -0.8451   -1.8534 H   0  0  0  0  0
   -2.2031   -1.1806   -0.5511 H   0  0  0  0  0
   -0.4323   -2.5571    0.1641 H   0  0  0  0  0
    1.9249   -2.0450    0.0390 H   0  0  0  0  0
    1.2726   -1.9446   -1.5422 H   0  0  0  0  0
    1.9634    0.9756    1.2761 H   0  0  0  0  0
    1.2925    2.0089    0.0549 H   0  0  0  0  0
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    1.0954    1.0122    8.1022 H   0  0  0  0  0
    2.4185    0.6219   10.1749 H   0  0  0  0  0
    4.5838   -2.5089    8.2133 H   0  0  0  0  0
    3.2923   -2.1496    6.1489 H   0  0  0  0  0
    3.1324    2.3402   -1.4287 H   0  0  0  0  0
    3.2722    3.4135   -3.6156 H   0  0  0  0  0
    0.8372    0.3082   -5.3119 H   0  0  0  0  0
    0.6993   -0.7997   -3.1616 H   0  0  0  0  0
    3.6674    0.6509   -0.1442 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 39  1  0  0  0
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 12 13  1  0  0  0
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 13 18  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1946122

>  <PubChem CID>
13091358

>  <Formula>
C22H25ClFNO2

>  <Molecular Weight>
389.895000

>  <IUPAC Name>
(1S,5R)-3-(4-chlorophenyl)-8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2CC(CC1N2CCCOC3=CC=C(C=C3)F)(C4=CC=C(C=C4)Cl)O

>  <Isomeric SMILES>
C1C[C@H]2CC(C[C@@H]1N2CCCOC3=CC=C(C=C3)F)(C4=CC=C(C=C4)Cl)O

>  <InChI Std. ID>
InChI=1S/C22H25ClFNO2/c23-17-4-2-16(3-5-17)22(26)14-19-8-9-20(15-22)25(19)12-1-13-27-21-10-6-18(24)7-11-21/h2-7,10-11,19-20,26H,1,8-9,12-15H2/t19-,20+,22?

>  <InChI Key>
AWIYLVWAILOVMX-RLAPIPATSA-N

