
 CHEMBL549968

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.4609    3.7953   -1.2876 C   0  0  0  0  0
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    3.4620   -1.2998    6.3155 O   0  0  0  0  0
    3.4923    4.5327   -2.0964 H   0  0  0  0  0
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    4.1670   -3.9722   -3.8322 H   0  0  0  0  0
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    6.5332   -0.9336   -4.2861 H   0  0  0  0  0
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    0.0973    0.0692   -9.6034 H   0  0  0  0  0
   -0.4483    2.4855   -9.3714 H   0  0  0  0  0
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    1.4843    2.6114   -5.5112 H   0  0  0  0  0
    3.9261   -0.5301    1.1858 H   0  0  0  0  0
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    5.7331   -2.2151    6.9809 H   0  0  0  0  0
    2.6698   -1.0086    5.8408 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549968

>  <PubChem CID>
45269797

>  <Formula>
C28H35N3O3

>  <Molecular Weight>
461.606000

>  <IUPAC Name>
1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3O2)C4CCC5=C(C4)C=CC=C5O

>  <Isomeric SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3O2)C4CCC5=C(C4)C=CC=C5O

>  <InChI Std. ID>
InChI=1S/C28H35N3O3/c1-2-12-30(23-10-11-24-21(19-23)7-5-8-25(24)32)16-13-29-14-17-31(18-15-29)28(33)27-20-22-6-3-4-9-26(22)34-27/h3-9,20,23,32H,2,10-19H2,1H3

>  <InChI Key>
BEZQDVRSAHYQKR-UHFFFAOYSA-N

