
 CHEMBL599363

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.8100    0.6339   -0.3123 C   0  0  0  0  0
    2.2609    0.4223    0.0688 C   0  0  0  0  0
    3.0162    1.5510   -0.3708 O   0  0  0  0  0
    4.4220    1.4317   -0.0546 C   0  0  0  0  0
    5.0668    0.8469   -1.3044 C   0  0  0  0  0
    5.0991    1.5590   -2.5146 C   0  0  0  0  0
    5.6059    0.9705   -3.6754 C   0  0  0  0  0
    6.0730   -0.3405   -3.6472 C   0  0  0  0  0
    6.0428   -1.0622   -2.4559 C   0  0  0  0  0
    5.5471   -0.4723   -1.2912 C   0  0  0  0  0
    4.9713    2.8289    0.3879 C   0  0  0  0  0
    4.0800    3.3991    1.4052 N   0  0  0  0  0
    4.0054    3.0937    2.7384 C   0  0  0  0  0
    3.0091    3.9001    3.2333 C   0  0  0  0  0
    2.4493    4.6573    2.2363 N   0  0  0  0  0
    3.0945    4.3148    1.1421 C   0  0  0  0  0
    6.7297    2.6906    0.9718 S   0  0  0  0  0
    7.3285    4.4467    1.0764 C   0  0  0  0  0
    7.2391    5.1478   -0.2825 C   0  0  0  0  0
    6.5987    5.2644    2.1474 C   0  0  0  0  0
    8.8099    4.3443    1.4867 C   0  0  0  0  0
    0.1954   -0.2070    0.0191 H   0  0  0  0  0
    0.7094    0.7407   -1.3968 H   0  0  0  0  0
    0.4243    1.5543    0.1379 H   0  0  0  0  0
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    4.5439    0.7379    0.7897 H   0  0  0  0  0
    4.6939    2.5665   -2.5772 H   0  0  0  0  0
    5.6149    1.5291   -4.6075 H   0  0  0  0  0
    6.4482   -0.8049   -4.5555 H   0  0  0  0  0
    6.3925   -2.0926   -2.4375 H   0  0  0  0  0
    5.5143   -1.0633   -0.3792 H   0  0  0  0  0
    4.9415    3.5163   -0.4615 H   0  0  0  0  0
    4.6564    2.3752    3.2152 H   0  0  0  0  0
    2.6603    3.9759    4.2558 H   0  0  0  0  0
    2.8906    4.6932    0.1496 H   0  0  0  0  0
    7.7579    4.5840   -1.0667 H   0  0  0  0  0
    7.7064    6.1398   -0.2348 H   0  0  0  0  0
    6.2039    5.3068   -0.5999 H   0  0  0  0  0
    6.5494    4.7338    3.1046 H   0  0  0  0  0
    5.5867    5.5378    1.8399 H   0  0  0  0  0
    7.1199    6.2110    2.3337 H   0  0  0  0  0
    8.9294    3.8543    2.4613 H   0  0  0  0  0
    9.2608    5.3416    1.5742 H   0  0  0  0  0
    9.4028    3.7892    0.7496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
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 11 12  1  0  0  0
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 21 44  1  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599363

>  <PubChem CID>
46230803

>  <Formula>
C17H24N2OS

>  <Molecular Weight>
304.452000

>  <IUPAC Name>
1-(1-tert-butylsulfanyl-2-ethoxy-2-phenylethyl)imidazole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC(C1=CC=CC=C1)C(N2C=CN=C2)SC(C)(C)C

>  <Isomeric SMILES>
CCOC(C1=CC=CC=C1)C(N2C=CN=C2)SC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C17H24N2OS/c1-5-20-15(14-9-7-6-8-10-14)16(21-17(2,3)4)19-12-11-18-13-19/h6-13,15-16H,5H2,1-4H3

>  <InChI Key>
BIKWZCDSFLMJNE-UHFFFAOYSA-N

