
 CHEMBL68764

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.3133   -0.4357    0.9533 C   0  0  0  0  0
    2.8510   -0.5845    0.9346 C   0  0  0  0  0
    3.2577   -1.2505    2.2688 C   0  0  0  0  0
    3.2539   -1.5489   -0.2008 C   0  0  0  0  0
    3.5015    0.7927    0.7016 C   0  0  0  0  0
    3.2068    1.5236   -0.4685 C   0  0  0  0  0
    3.7340    2.8005   -0.6868 C   0  0  0  0  0
    4.5800    3.3674    0.2644 C   0  0  0  0  0
    4.8988    2.6662    1.4262 C   0  0  0  0  0
    4.3683    1.3880    1.6358 C   0  0  0  0  0
    5.1382    5.0389    0.0628 S   0  0  0  0  0
    4.1904    5.7212   -0.7913 O   0  0  0  0  0
    5.5117    5.5656    1.3569 O   0  0  0  0  0
    6.5334    4.8512   -0.8590 N   0  0  0  0  0
    7.8041    4.6605   -0.1542 C   0  0  0  0  0
    8.9336    4.4469   -1.1626 C   0  0  0  0  0
    8.7515    3.2483   -2.1004 C   0  0  0  0  0
    8.7183    1.9064   -1.3673 C   0  0  0  0  0
    8.5664    0.7657   -2.3106 C   0  0  0  0  0
    9.3553    0.3004   -3.3416 C   0  0  0  0  0
    8.8002   -0.8104   -3.9208 N   0  0  0  0  0
    7.6891   -1.0287   -3.2573 C   0  0  0  0  0
    7.4988   -0.0974   -2.2769 N   0  0  0  0  0
    0.9192   -0.0771   -0.0039 H   0  0  0  0  0
    0.9947    0.2737    1.7265 H   0  0  0  0  0
    0.8252   -1.3954    1.1606 H   0  0  0  0  0
    2.9647   -0.6392    3.1306 H   0  0  0  0  0
    4.3392   -1.4208    2.3218 H   0  0  0  0  0
    2.7714   -2.2263    2.3880 H   0  0  0  0  0
    2.8962   -1.2090   -1.1789 H   0  0  0  0  0
    2.8353   -2.5489   -0.0367 H   0  0  0  0  0
    4.3437   -1.6493   -0.2651 H   0  0  0  0  0
    2.5309    1.1165   -1.2188 H   0  0  0  0  0
    3.4566    3.3515   -1.5829 H   0  0  0  0  0
    5.5344    3.1131    2.1878 H   0  0  0  0  0
    4.6303    0.8873    2.5647 H   0  0  0  0  0
    6.5256    5.4870   -1.6574 H   0  0  0  0  0
    7.7372    3.8157    0.5372 H   0  0  0  0  0
    8.0325    5.5608    0.4269 H   0  0  0  0  0
    9.8782    4.3371   -0.6158 H   0  0  0  0  0
    9.0343    5.3493   -1.7793 H   0  0  0  0  0
    9.5848    3.2520   -2.8154 H   0  0  0  0  0
    7.8403    3.3735   -2.6985 H   0  0  0  0  0
    7.8938    1.8906   -0.6458 H   0  0  0  0  0
    9.6446    1.7738   -0.7953 H   0  0  0  0  0
   10.2935    0.7068   -3.6979 H   0  0  0  0  0
    6.9911   -1.8350   -3.4377 H   0  0  0  0  0
    6.7145   -0.0609   -1.6397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL68764

>  <PubChem CID>
10359599

>  <Formula>
C17H25N3O2S

>  <Molecular Weight>
335.466000

>  <IUPAC Name>
4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCCCCC2=CN=CN2

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCCCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C17H25N3O2S/c1-17(2,3)14-7-9-16(10-8-14)23(21,22)20-11-5-4-6-15-12-18-13-19-15/h7-10,12-13,20H,4-6,11H2,1-3H3,(H,18,19)

>  <InChI Key>
AQPCMVKDEWVILC-UHFFFAOYSA-N

