
 CHEMBL604175

 51 52  0  0  0  0  0  0  0  0999 V2000
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    3.2550    1.4357   -0.0836 C   0  0  0  0  0
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    4.7611    3.7498    1.3461 C   0  0  0  0  0
    5.2482    3.4431    2.6309 C   0  0  0  0  0
    4.8142    4.1600    3.7529 C   0  0  0  0  0
    3.8808    5.1810    3.6095 C   0  0  0  0  0
    3.3851    5.5056    2.3529 C   0  0  0  0  0
    3.8253    4.8007    1.2306 C   0  0  0  0  0
    3.3222    6.0318    4.9961 Cl  0  0  0  0  0
    6.3573    2.1528    2.9331 Cl  0  0  0  0  0
    6.5987    2.9286   -0.3497 C   0  0  0  0  0
    6.7523    2.0190   -1.4949 N   0  0  0  0  0
    6.5071    2.2732   -2.8170 C   0  0  0  0  0
    6.8920    1.1256   -3.4806 C   0  0  0  0  0
    7.2769    0.1595   -2.5806 N   0  0  0  0  0
    7.1578    0.7167   -1.3966 C   0  0  0  0  0
    6.9395    0.8567   -4.9338 C   0  0  0  0  0
    7.2217    4.6430   -0.7020 S   0  0  0  0  0
    9.0685    4.4508   -0.8200 C   0  0  0  0  0
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    9.6094    5.8785   -1.0305 C   0  0  0  0  0
    1.1401   -1.3059    0.0075 H   0  0  0  0  0
    1.2192   -0.0469   -1.2374 H   0  0  0  0  0
    0.7369    0.3700    0.4180 H   0  0  0  0  0
    3.5067   -0.6800   -0.3924 H   0  0  0  0  0
    3.0268   -0.2509    1.2374 H   0  0  0  0  0
    2.6154    2.1122    0.4939 H   0  0  0  0  0
    3.1448    1.6639   -1.1500 H   0  0  0  0  0
    4.5350    3.3789   -0.7633 H   0  0  0  0  0
    5.1890    3.9071    4.7417 H   0  0  0  0  0
    2.6463    6.2959    2.2398 H   0  0  0  0  0
    3.4071    5.0633    0.2599 H   0  0  0  0  0
    7.2141    2.5050    0.4429 H   0  0  0  0  0
    6.1513    3.2256   -3.1814 H   0  0  0  0  0
    7.3614    0.2335   -0.4493 H   0  0  0  0  0
    6.9862    1.7897   -5.5040 H   0  0  0  0  0
    6.0513    0.3009   -5.2479 H   0  0  0  0  0
    7.8256    0.2650   -5.1846 H   0  0  0  0  0
    9.3602    4.4795    1.3500 H   0  0  0  0  0
   10.7520    3.8926    0.4372 H   0  0  0  0  0
    9.3581    2.8474    0.6495 H   0  0  0  0  0
    9.0124    3.9095   -2.9435 H   0  0  0  0  0
    9.3313    2.5360   -1.8542 H   0  0  0  0  0
   10.5884    3.6999   -2.1863 H   0  0  0  0  0
    9.2266    6.3251   -1.9566 H   0  0  0  0  0
   10.7036    5.8732   -1.1077 H   0  0  0  0  0
    9.3503    6.5420   -0.1973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL604175

>  <PubChem CID>
46231009

>  <Formula>
C19H26Cl2N2OS

>  <Molecular Weight>
401.390000

>  <IUPAC Name>
1-[1-tert-butylsulfanyl-2-(2,4-dichlorophenyl)-2-propoxyethyl]-4-methylimidazole

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H26Cl2N2OS/c1-6-9-24-17(15-8-7-14(20)10-16(15)21)18(25-19(3,4)5)23-11-13(2)22-12-23/h7-8,10-12,17-18H,6,9H2,1-5H3

>  <InChI Key>
CBJSFRYJPRQSJM-UHFFFAOYSA-N

