
 CHEMBL165506

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.5726    0.4365   -5.9281 C   0  0  0  0  0
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    1.5386    1.0975    1.0281 H   0  0  0  0  0
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    3.4348    2.5825    1.9382 H   0  0  0  0  0
    3.6934    3.1840    0.3096 H   0  0  0  0  0
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    1.1393    3.3837    1.9942 H   0  0  0  0  0
    0.2749    4.9691    0.4798 H   0  0  0  0  0
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    2.5456    4.4172   -1.3028 H   0  0  0  0  0
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    0.3377    8.8002   -0.4175 H   0  0  0  0  0
    1.5878    7.6959    0.0683 H   0  0  0  0  0
    3.5736    8.0976   -3.0331 H   0  0  0  0  0
    3.5670    7.3108   -1.4807 H   0  0  0  0  0
    1.6838    6.7429   -3.8193 H   0  0  0  0  0
    2.9500    5.6963   -3.2103 H   0  0  0  0  0
    0.5610    8.9603   -3.2856 H   0  0  0  0  0
    2.0995    9.7408   -3.5536 H   0  0  0  0  0
    1.6952   11.4903   -1.9706 H   0  0  0  0  0
    0.2150   10.7214   -1.3545 H   0  0  0  0  0
    0.4349   11.5392   -4.2297 H   0  0  0  0  0
   -2.1254   14.6950   -1.2983 H   0  0  0  0  0
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    3.6709    0.0784   -1.5337 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL165506

>  <PubChem CID>
44377731

>  <Formula>
C29H37N3O3S

>  <Molecular Weight>
507.693000

>  <IUPAC Name>
N-[2-[4-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(CCCC(C2)NC3CCN(CC3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)C=C1

>  <Isomeric SMILES>
COC1=CC2=C(CCCC(C2)NC3CCN(CC3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)C=C1

>  <InChI Std. ID>
InChI=1S/C29H37N3O3S/c1-35-27-13-12-22-7-4-9-26(20-24(22)21-27)31-25-14-17-32(18-15-25)19-16-30-36(33,34)29-11-5-8-23-6-2-3-10-28(23)29/h2-3,5-6,8,10-13,21,25-26,30-31H,4,7,9,14-20H2,1H3

>  <InChI Key>
BRQNJSZAEBIZIO-UHFFFAOYSA-N

