
 CHEMBL596686

 51 52  0  0  0  0  0  0  0  0999 V2000
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    5.9635   -0.0271   -3.7532 C   0  0  0  0  0
    5.4468    1.2651   -3.7078 C   0  0  0  0  0
    4.9607    1.7751   -2.5024 C   0  0  0  0  0
    6.5568   -0.6590   -5.2391 Cl  0  0  0  0  0
    5.3268    2.7279    0.5439 C   0  0  0  0  0
    4.6170    3.4483    1.6099 N   0  0  0  0  0
    4.1401    4.7262    1.4434 C   0  0  0  0  0
    3.4275    5.1236    2.4676 N   0  0  0  0  0
    3.4022    4.0575    3.3276 C   0  0  0  0  0
    4.1663    3.0075    2.8384 C   0  0  0  0  0
    4.4178    1.6737    3.4359 C   0  0  0  0  0
    2.6029    4.1267    4.5723 C   0  0  0  0  0
    6.9958    2.1028    1.0544 S   0  0  0  0  0
    8.0926    3.5904    1.0158 C   0  0  0  0  0
    8.1608    4.2074   -0.3858 C   0  0  0  0  0
    7.6729    4.6360    2.0520 C   0  0  0  0  0
    9.4916    3.0610    1.3875 C   0  0  0  0  0
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    0.6923    1.7867   -1.3609 H   0  0  0  0  0
    0.5334    2.2813    0.3225 H   0  0  0  0  0
    2.3890    0.0749   -0.7093 H   0  0  0  0  0
    2.2213    0.5738    0.9948 H   0  0  0  0  0
    4.4493    0.7418    0.7393 H   0  0  0  0  0
    5.5527   -0.9300   -0.5083 H   0  0  0  0  0
    6.3960   -1.8244   -2.6412 H   0  0  0  0  0
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    5.4671    3.4523   -0.2640 H   0  0  0  0  0
    4.3358    5.3151    0.5567 H   0  0  0  0  0
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    1.9424    4.9997    4.5644 H   0  0  0  0  0
    3.2576    4.1973    5.4452 H   0  0  0  0  0
    8.4464    3.4679   -1.1428 H   0  0  0  0  0
    8.9107    5.0075   -0.4161 H   0  0  0  0  0
    7.2120    4.6595   -0.6892 H   0  0  0  0  0
    8.4891    5.3435    2.2423 H   0  0  0  0  0
    7.4115    4.1816    3.0143 H   0  0  0  0  0
    6.8260    5.2341    1.7067 H   0  0  0  0  0
    9.5059    2.6158    2.3898 H   0  0  0  0  0
   10.2296    3.8722    1.3860 H   0  0  0  0  0
    9.8459    2.3069    0.6737 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL596686

>  <PubChem CID>
46230950

>  <Formula>
C19H27ClN2OS

>  <Molecular Weight>
366.948000

>  <IUPAC Name>
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4,5-dimethylimidazole

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC(C1=CC=C(C=C1)Cl)C(N2C=NC(=C2C)C)SC(C)(C)C

>  <Isomeric SMILES>
CCOC(C1=CC=C(C=C1)Cl)C(N2C=NC(=C2C)C)SC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C19H27ClN2OS/c1-7-23-17(15-8-10-16(20)11-9-15)18(24-19(4,5)6)22-12-21-13(2)14(22)3/h8-12,17-18H,7H2,1-6H3

>  <InChI Key>
AWDICAUUCMTSSA-UHFFFAOYSA-N

