
 CHEMBL50993

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.1769    3.8971   -1.3434 C   0  0  0  0  0
    4.6308    3.8000   -0.9088 C   0  0  0  0  0
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    0.2520   -2.1733   -1.2504 C   0  0  0  0  0
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    5.9827   -1.4599    5.7555 C   0  0  0  0  0
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    3.5906    0.2795    3.6419 O   0  0  0  0  0
    3.6825    1.2171    2.5583 C   0  0  0  0  0
    3.0820    4.6066   -2.1724 H   0  0  0  0  0
    2.5462    4.2513   -0.5221 H   0  0  0  0  0
    2.7915    2.9316   -1.6843 H   0  0  0  0  0
    4.9732    4.8020   -0.6203 H   0  0  0  0  0
    5.2544    3.5074   -1.7602 H   0  0  0  0  0
    4.3265    3.3133    1.1298 H   0  0  0  0  0
    5.9243    2.8837    0.5299 H   0  0  0  0  0
    6.1391    0.7723   -0.8911 H   0  0  0  0  0
    4.8847    1.4046   -1.9393 H   0  0  0  0  0
    4.7888   -1.3097   -0.5767 H   0  0  0  0  0
    5.0989   -0.9568   -2.2610 H   0  0  0  0  0
    2.8417    0.0068   -2.5526 H   0  0  0  0  0
    2.4763   -0.2284   -0.8501 H   0  0  0  0  0
    2.7537   -2.7006   -1.1042 H   0  0  0  0  0
    3.1508   -2.4911   -2.8067 H   0  0  0  0  0
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   -3.5661   -2.0932   -2.4695 H   0  0  0  0  0
   -4.5957   -4.0696   -3.2088 H   0  0  0  0  0
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   -2.8192   -4.8459   -1.7293 H   0  0  0  0  0
   -2.6509   -5.8947   -3.1514 H   0  0  0  0  0
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    4.0455   -0.3205    1.1775 H   0  0  0  0  0
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    6.4664   -0.2398    1.1695 H   0  0  0  0  0
    8.0260   -0.8011    3.1255 H   0  0  0  0  0
    8.0584   -1.8707    5.3527 H   0  0  0  0  0
    5.9954   -1.9357    6.7324 H   0  0  0  0  0
    3.9039   -0.9081    5.8813 H   0  0  0  0  0
    2.6551    1.4239    2.2365 H   0  0  0  0  0
    4.0980    2.1521    2.9533 H   0  0  0  0  0
  1  2  1  0  0  0
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  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  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 21  1  0  0  0
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  9 10  1  0  0  0
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 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50993

>  <PubChem CID>
10047322

>  <Formula>
C25H36N2O3

>  <Molecular Weight>
412.574000

>  <IUPAC Name>
8-[4-[3,4-dihydro-2H-chromen-3-yl(propyl)amino]butyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=CC=CC=C4OC3

>  <Isomeric SMILES>
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=CC=CC=C4OC3

>  <InChI Std. ID>
InChI=1S/C25H36N2O3/c1-2-13-26(21-16-20-9-3-4-10-22(20)30-19-21)14-7-8-15-27-23(28)17-25(18-24(27)29)11-5-6-12-25/h3-4,9-10,21H,2,5-8,11-19H2,1H3

>  <InChI Key>
FVLLVXYMXQHQOB-UHFFFAOYSA-N

