
 CHEMBL598962

 51 53  0  0  0  0  0  0  0  0999 V2000
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    6.2551   -0.2057   -3.7814 C   0  0  0  0  0
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    5.6514   -0.4291   -1.4541 C   0  0  0  0  0
    6.7915   -0.8076   -4.8912 O   0  0  0  0  0
    6.4418   -0.0972   -6.0855 C   0  0  0  0  0
    6.6538    1.3954   -5.8962 C   0  0  0  0  0
    5.7696    1.9076   -4.8919 O   0  0  0  0  0
    4.8977    2.7337    0.3448 C   0  0  0  0  0
    4.0108    3.1803    1.4267 N   0  0  0  0  0
    3.9821    2.7537    2.7286 C   0  0  0  0  0
    2.9761    3.4811    3.3199 C   0  0  0  0  0
    2.3686    4.3038    2.4089 N   0  0  0  0  0
    2.9921    4.0838    1.2735 C   0  0  0  0  0
    6.6682    2.5896    0.8879 S   0  0  0  0  0
    7.2287    4.3462    1.1149 C   0  0  0  0  0
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    6.5005    5.0591    2.2591 C   0  0  0  0  0
    8.7210    4.2488    1.4882 C   0  0  0  0  0
    0.1651   -0.2505   -0.7739 H   0  0  0  0  0
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    2.6318   -0.4617   -1.0342 H   0  0  0  0  0
    2.2120    0.0726    0.6163 H   0  0  0  0  0
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    4.7095    2.6111   -2.6823 H   0  0  0  0  0
    6.6279   -1.9692   -2.6083 H   0  0  0  0  0
    5.6146   -1.0467   -0.5587 H   0  0  0  0  0
    7.0782   -0.4723   -6.8930 H   0  0  0  0  0
    5.3988   -0.3272   -6.3376 H   0  0  0  0  0
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    2.6555    3.4533    4.3535 H   0  0  0  0  0
    2.7537    4.5452    0.3238 H   0  0  0  0  0
    7.6073    4.6576   -1.0194 H   0  0  0  0  0
    7.5453    6.1428   -0.0681 H   0  0  0  0  0
    6.0517    5.3105   -0.4659 H   0  0  0  0  0
    6.4859    4.4562    3.1738 H   0  0  0  0  0
    5.4753    5.3255    1.9931 H   0  0  0  0  0
    7.0004    6.0037    2.5074 H   0  0  0  0  0
    8.8711    3.6869    2.4182 H   0  0  0  0  0
    9.1495    5.2462    1.6452 H   0  0  0  0  0
    9.3101    3.7678    0.6985 H   0  0  0  0  0
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  1 26  1  0  0  0
  1 27  1  0  0  0
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  7 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL598962

>  <PubChem CID>
46230850

>  <Formula>
C19H26N2O3S

>  <Molecular Weight>
362.488000

>  <IUPAC Name>
1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(C1=CC2=C(C=C1)OCCO2)C(N3C=CN=C3)SC(C)(C)C

>  <Isomeric SMILES>
CCOC(C1=CC2=C(C=C1)OCCO2)C(N3C=CN=C3)SC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C19H26N2O3S/c1-5-22-17(14-6-7-15-16(12-14)24-11-10-23-15)18(25-19(2,3)4)21-9-8-20-13-21/h6-9,12-13,17-18H,5,10-11H2,1-4H3

>  <InChI Key>
CAUHKDAIFSLMRU-UHFFFAOYSA-N

