
 CHEMBL181545

 78 81  0  0  0  0  0  0  0  0999 V2000
    0.3763    6.3377   -4.5327 C   0  0  0  0  0
   -0.4720    5.4564   -3.6075 C   0  0  0  0  0
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    3.9441    4.7384   -2.2418 N   0  0  0  0  0
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    2.4546    5.3024    0.0902 H   0  0  0  0  0
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    3.6514    3.2536   -0.7538 H   0  0  0  0  0
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    1.9349    4.1214   -4.0492 H   0  0  0  0  0
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    4.3053    3.3126   -3.7873 H   0  0  0  0  0
    5.5807    3.4335   -2.5822 H   0  0  0  0  0
    6.0897    4.4880   -4.8743 H   0  0  0  0  0
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    4.1730    6.1381   -0.6579 H   0  0  0  0  0
    7.0461    8.5794   -2.9322 H   0  0  0  0  0
    8.4463   10.4883   -2.5097 H   0  0  0  0  0
   10.9012   10.2328   -2.2647 H   0  0  0  0  0
   11.9147    8.0000   -2.4699 H   0  0  0  0  0
   11.3452    5.7164   -3.9111 H   0  0  0  0  0
   11.4943    5.5965   -2.1475 H   0  0  0  0  0
   10.9816    3.2776   -4.4300 H   0  0  0  0  0
   10.1647    2.3303   -3.1874 H   0  0  0  0  0
   14.3332    1.6040   -1.5685 H   0  0  0  0  0
   15.9287    1.8709   -2.2682 H   0  0  0  0  0
   14.5945    1.2565   -3.2718 H   0  0  0  0  0
   15.0953    4.8735   -4.3023 H   0  0  0  0  0
   15.1998    3.2202   -4.8834 H   0  0  0  0  0
   16.4130    3.8265   -3.7340 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL181545

>  <PubChem CID>
44394405

>  <Formula>
C27H43N3O4S

>  <Molecular Weight>
505.718000

>  <IUPAC Name>
tert-butyl 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2$l^{6},1,3-benzothiadiazin-3-yl]acetate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1CCC(CC1)N2CCC(CC2)N3C4=CC=CC=C4CN(S3(=O)=O)CC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C1CCC(CC1)N2CCC(CC2)N3C4=CC=CC=C4CN(S3(=O)=O)CC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C27H43N3O4S/c1-20(2)21-10-12-23(13-11-21)28-16-14-24(15-17-28)30-25-9-7-6-8-22(25)18-29(35(30,32)33)19-26(31)34-27(3,4)5/h6-9,20-21,23-24H,10-19H2,1-5H3

>  <InChI Key>
ARSNLQCMDVFQDA-UHFFFAOYSA-N

