
 CHEMBL1289433

 51 54  0  0  0  0  0  0  0  0999 V2000
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    2.1840    0.5336   -1.3287 N   0  0  0  0  0
    3.0758   -0.5893   -1.0341 C   0  0  0  0  0
    2.5149   -1.4266    0.1111 C   0  0  0  0  0
    1.1897   -1.8818   -0.2002 O   0  0  0  0  0
    2.6433    1.8267   -1.1026 C   0  0  0  0  0
    3.7249    2.0629   -0.5668 O   0  0  0  0  0
    1.8264    2.9876   -1.5058 C   0  0  0  0  0
    1.2005    3.0549   -2.7418 C   0  0  0  0  0
    0.4469    4.1048   -3.1501 N   0  0  0  0  0
    0.3620    5.1550   -2.3023 C   0  0  0  0  0
    0.9974    5.2052   -1.0709 C   0  0  0  0  0
    1.7462    4.1020   -0.6688 C   0  0  0  0  0
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   -4.1949    0.5257    3.0115 C   0  0  0  0  0
   -3.8785    1.3551    6.9087 Cl  0  0  0  0  0
   -0.9011   -1.8838   -1.9623 H   0  0  0  0  0
   -1.2101   -2.4137   -0.3413 H   0  0  0  0  0
   -2.1931    0.1711   -1.6535 H   0  0  0  0  0
   -3.1639   -1.1954   -1.1767 H   0  0  0  0  0
   -1.4553    1.3112    1.7487 H   0  0  0  0  0
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    2.5053   -0.8692    1.0538 H   0  0  0  0  0
    1.2852    2.2502   -3.4664 H   0  0  0  0  0
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    0.9184    6.0855   -0.4422 H   0  0  0  0  0
    2.2729    4.1141    0.2824 H   0  0  0  0  0
   -2.1701   -1.7872    1.5209 H   0  0  0  0  0
   -3.8356   -1.4559    1.1025 H   0  0  0  0  0
   -1.5555   -1.5007    3.7608 H   0  0  0  0  0
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   -5.2158    1.7880    4.4237 H   0  0  0  0  0
   -4.8179    0.8382    2.1742 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
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  1 29  1  0  0  0
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  4 33  1  0  0  0
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  5 34  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
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  7 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1289433

>  <PubChem CID>
52942930

>  <Formula>
C21H24ClN3O2

>  <Molecular Weight>
385.892000

>  <IUPAC Name>
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC12CN(CCO2)C(=O)C3=CN=CC=C3)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCC12CN(CCO2)C(=O)C3=CN=CC=C3)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H24ClN3O2/c22-19-5-3-17(4-6-19)15-24-10-7-21(8-11-24)16-25(12-13-27-21)20(26)18-2-1-9-23-14-18/h1-6,9,14H,7-8,10-13,15-16H2

>  <InChI Key>
AQIDBTIRISFWQF-UHFFFAOYSA-N

