
 CHEMBL590626

 48 49  0  0  0  0  0  0  0  0999 V2000
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    2.7035    0.0427    0.9609 C   0  0  0  0  0
    3.0961    1.4368    0.4928 C   0  0  0  0  0
    4.5176    1.5634    0.5881 O   0  0  0  0  0
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    4.8108    3.7485    1.4648 C   0  0  0  0  0
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    4.2776    5.2094    3.7992 C   0  0  0  0  0
    3.6710    5.5753    2.6005 C   0  0  0  0  0
    3.9393    4.8506    1.4360 C   0  0  0  0  0
    3.9196    6.0813    5.2394 Cl  0  0  0  0  0
    6.4608    2.7773   -0.2907 C   0  0  0  0  0
    6.5354    1.7654   -1.3500 N   0  0  0  0  0
    6.1813    1.8887   -2.6680 C   0  0  0  0  0
    6.4549    0.6638   -3.2279 C   0  0  0  0  0
    6.9250   -0.2099   -2.2821 N   0  0  0  0  0
    6.9370    0.4691   -1.1599 C   0  0  0  0  0
    7.0957    4.4349   -0.8403 S   0  0  0  0  0
    8.9339    4.2055   -0.9831 C   0  0  0  0  0
    9.5490    3.7900    0.3581 C   0  0  0  0  0
    9.3267    3.2111   -2.0809 C   0  0  0  0  0
    9.4868    5.5892   -1.3747 C   0  0  0  0  0
    0.9358   -1.1503    1.2943 H   0  0  0  0  0
    0.7789    0.0114   -0.0354 H   0  0  0  0  0
    0.7178    0.5716    1.6460 H   0  0  0  0  0
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    2.7869    1.5874   -0.5476 H   0  0  0  0  0
    4.3600    3.2595   -0.5994 H   0  0  0  0  0
    6.0697    2.5305    2.7457 H   0  0  0  0  0
    5.6203    3.8373    4.7823 H   0  0  0  0  0
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    7.0954    2.4147    0.5237 H   0  0  0  0  0
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    6.3367    0.3627   -4.2617 H   0  0  0  0  0
    7.2268    0.0788   -0.1909 H   0  0  0  0  0
    9.2810    4.4861    1.1610 H   0  0  0  0  0
   10.6435    3.7786    0.2910 H   0  0  0  0  0
    9.2449    2.7832    0.6589 H   0  0  0  0  0
    8.8119    3.4199   -3.0251 H   0  0  0  0  0
    9.1299    2.1770   -1.7899 H   0  0  0  0  0
   10.4028    3.2653   -2.2850 H   0  0  0  0  0
    9.0842    5.9303   -2.3371 H   0  0  0  0  0
   10.5782    5.5584   -1.4784 H   0  0  0  0  0
    9.2588    6.3509   -0.6193 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL590626

>  <PubChem CID>
46230694

>  <Formula>
C18H25ClN2OS

>  <Molecular Weight>
352.921000

>  <IUPAC Name>
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-propoxyethyl]imidazole

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C18H25ClN2OS/c1-5-12-22-16(14-6-8-15(19)9-7-14)17(23-18(2,3)4)21-11-10-20-13-21/h6-11,13,16-17H,5,12H2,1-4H3

>  <InChI Key>
ASCCFFNEODFVAH-UHFFFAOYSA-N

