
 CHEMBL1917359

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.0852    1.6952    1.9707 C   0  0  0  0  0
    5.2033    2.7006    3.1035 C   0  0  0  0  0
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    7.3343    4.2365    2.2997 S   0  0  0  0  0
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    7.5406    5.6398    1.9825 O   0  0  0  0  0
    8.1549    3.9648    3.8531 C   0  0  0  0  0
    8.4228    5.1046    4.6370 C   0  0  0  0  0
    9.0843    4.9804    5.8496 C   0  0  0  0  0
    9.4777    3.7196    6.2786 C   0  0  0  0  0
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    8.6973    0.3641    3.9919 C   0  0  0  0  0
    9.3493    0.1881    5.1914 C   0  0  0  0  0
    9.6087    1.3171    5.9533 C   0  0  0  0  0
    4.6701    0.7565    2.3530 H   0  0  0  0  0
    6.0525    1.4578    1.5236 H   0  0  0  0  0
    4.4210    2.0446    1.1758 H   0  0  0  0  0
    5.8464    2.3074    3.8926 H   0  0  0  0  0
    4.2271    2.7967    3.5898 H   0  0  0  0  0
    4.5029    4.2129    0.9163 H   0  0  0  0  0
    5.2012    5.7336    1.4561 H   0  0  0  0  0
    3.7497    5.6997    3.5037 H   0  0  0  0  0
    2.9017    4.3035    2.8595 H   0  0  0  0  0
    3.0539    7.0447    1.5102 H   0  0  0  0  0
    1.7184    6.4085    2.4674 H   0  0  0  0  0
    1.5306    4.4766    0.8142 H   0  0  0  0  0
    2.8002    5.2329   -0.1357 H   0  0  0  0  0
   -0.8321    7.2821   -0.0475 H   0  0  0  0  0
   -0.0843    6.9734    1.4868 H   0  0  0  0  0
   -2.0992    5.5698    1.1358 H   0  0  0  0  0
   -0.6758    4.5631    1.3511 H   0  0  0  0  0
   -2.0576    5.3117   -1.2678 H   0  0  0  0  0
   -3.1448    3.4740   -0.0194 H   0  0  0  0  0
   -1.6157    2.6054    0.0886 H   0  0  0  0  0
   -3.1853    3.2663   -2.4466 H   0  0  0  0  0
   -2.9244    1.6714   -1.7466 H   0  0  0  0  0
   -1.4497    2.1334   -3.7281 H   0  0  0  0  0
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    0.1578    6.4346   -2.1340 H   0  0  0  0  0
    8.1160    6.0937    4.3003 H   0  0  0  0  0
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    9.9930    3.6285    7.2331 H   0  0  0  0  0
    8.4688   -0.4783    3.3454 H   0  0  0  0  0
    9.6488   -0.7986    5.5248 H   0  0  0  0  0
   10.1200    1.2048    6.9066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  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 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
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  8  9  1  0  0  0
  8 17  1  0  0  0
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 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1917359

>  <PubChem CID>
54764323

>  <Formula>
C24H35N3O2S

>  <Molecular Weight>
429.623000

>  <IUPAC Name>
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butyl]-N-ethylquinoline-8-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)C3=CC=CC4=C3N=CC=C4

>  <Isomeric SMILES>
CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)C3=CC=CC4=C3N=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H35N3O2S/c1-2-27(30(28,29)23-13-7-11-21-12-8-15-25-24(21)23)17-6-5-16-26-18-14-20-9-3-4-10-22(20)19-26/h7-8,11-13,15,20,22H,2-6,9-10,14,16-19H2,1H3

>  <InChI Key>
AWWHYCGNIZANRQ-UHFFFAOYSA-N

