
 CHEMBL208386

 74 77  0  0  0  0  0  0  0  0999 V2000
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    1.9416   -0.5032   -1.2968 H   0  0  0  0  0
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    5.4818   -1.7755   -0.8535 H   0  0  0  0  0
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    6.3658    0.5980   -2.3222 H   0  0  0  0  0
    4.3080    3.5949   -2.9983 H   0  0  0  0  0
    7.8147    4.0741    0.4720 H   0  0  0  0  0
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    6.5591    7.9810   -1.7117 H   0  0  0  0  0
    4.1045    8.1955   -1.7063 H   0  0  0  0  0
    3.9806    7.0499   -0.3685 H   0  0  0  0  0
    5.0976    6.4952   -3.1744 H   0  0  0  0  0
    3.5768    5.8953   -2.4971 H   0  0  0  0  0
    5.8320    5.9300    1.6892 H   0  0  0  0  0
    6.3557    6.4174    3.7951 H   0  0  0  0  0
    7.0245    8.0363    4.0325 H   0  0  0  0  0
    9.3486    7.0311    3.7047 H   0  0  0  0  0
    8.6929    4.9006    2.6185 H   0  0  0  0  0
    7.9011    4.3559    4.0827 H   0  0  0  0  0
   10.0893    3.3399    4.0006 H   0  0  0  0  0
   10.8667    4.8773    3.6377 H   0  0  0  0  0
    9.5721    4.0465    6.2721 H   0  0  0  0  0
   11.2789    4.3604    5.9736 H   0  0  0  0  0
   10.2415    6.3311    7.0953 H   0  0  0  0  0
   10.7960    6.7583    5.4987 H   0  0  0  0  0
    4.6329    6.6061    6.1969 H   0  0  0  0  0
    3.2261    8.6038    6.6024 H   0  0  0  0  0
    4.2355   10.6678    7.5376 H   0  0  0  0  0
    6.6595   10.7485    8.0565 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL208386

>  <PubChem CID>
44410143

>  <Formula>
C28H39N3O3S

>  <Molecular Weight>
497.698000

>  <IUPAC Name>
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)C(CCC2)NC(=O)CC3CCCCN3S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)[C@@H](CCC2)NC(=O)C[C@@H]3CCCCN3S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H39N3O3S/c1-28(2,3)29-20-21-15-16-25-22(18-21)10-9-14-26(25)30-27(32)19-23-11-7-8-17-31(23)35(33,34)24-12-5-4-6-13-24/h4-6,12-13,15-16,18,23,26,29H,7-11,14,17,19-20H2,1-3H3,(H,30,32)/t23-,26+/m0/s1

>  <InChI Key>
CCIFTGGLGDFHPB-JYFHCDHNSA-N

