
 CHEMBL1917358

 65 68  0  0  0  0  0  0  0  0999 V2000
    2.5401    0.6688   -2.0932 C   0  0  0  0  0
    3.1373    1.4884   -0.9616 C   0  0  0  0  0
    3.0144    0.7657    0.3304 N   0  0  0  0  0
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    4.1786   -0.4296    0.6920 S   0  0  0  0  0
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    7.0168    1.4111    2.9126 C   0  0  0  0  0
    7.3552    1.6303    4.2587 C   0  0  0  0  0
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    7.5696    1.7022    0.5768 N   0  0  0  0  0
    6.4675    0.9800    0.2624 C   0  0  0  0  0
    2.3882    1.2984   -2.9761 H   0  0  0  0  0
    1.5751    0.2354   -1.8103 H   0  0  0  0  0
    3.2030   -0.1477   -2.3909 H   0  0  0  0  0
    2.6003    2.4420   -0.9123 H   0  0  0  0  0
    4.1761    1.7483   -1.1754 H   0  0  0  0  0
    3.1617    2.5443    1.4793 H   0  0  0  0  0
    2.7529    1.1098    2.4205 H   0  0  0  0  0
    0.5232    0.9815    1.3396 H   0  0  0  0  0
    0.8521    2.4509    0.4328 H   0  0  0  0  0
    1.1963    3.7238    2.5490 H   0  0  0  0  0
    0.8589    2.2897    3.4940 H   0  0  0  0  0
   -1.0181    3.7703    1.5977 H   0  0  0  0  0
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   -3.2631    3.1483    1.4256 H   0  0  0  0  0
   -4.8841    3.1773    3.3280 H   0  0  0  0  0
   -3.3704    3.9635    3.7520 H   0  0  0  0  0
   -4.2580    1.1321    4.4788 H   0  0  0  0  0
   -5.2517    2.8835    5.8992 H   0  0  0  0  0
   -3.6633    3.5783    6.2147 H   0  0  0  0  0
   -4.6565    0.8097    7.0428 H   0  0  0  0  0
   -4.3105    2.1711    8.1060 H   0  0  0  0  0
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    5.2135    0.2819    3.3179 H   0  0  0  0  0
    6.7323    1.2344    5.0578 H   0  0  0  0  0
    8.7620    2.5178    5.6289 H   0  0  0  0  0
   10.2007    3.4276    3.8184 H   0  0  0  0  0
    9.6086    3.0308    1.4494 H   0  0  0  0  0
    6.3263    0.8073   -0.8012 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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M  END

>  <Chemical Name>
CHEMBL1917358

>  <PubChem CID>
57400830

>  <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-3-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)C3=CC4=CC=CC=C4N=C3

>  <Isomeric SMILES>
CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)C3=CC4=CC=CC=C4N=C3

>  <InChI Std. ID>
InChI=1S/C24H35N3O2S/c1-2-27(30(28,29)23-17-21-10-5-6-12-24(21)25-18-23)15-8-7-14-26-16-13-20-9-3-4-11-22(20)19-26/h5-6,10,12,17-18,20,22H,2-4,7-9,11,13-16,19H2,1H3

>  <InChI Key>
ABMOEXQUVMIFAR-UHFFFAOYSA-N

