
 CHEMBL1222492

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.1664   -0.9691    1.9703 C   0  0  0  0  0
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    6.1622   13.2139    0.8047 S   0  0  0  0  0
    7.5731   13.4133    1.2767 O   0  0  0  0  0
    5.4924   14.8584    0.4328 C   0  0  0  0  0
    2.1213    8.6870    0.0300 Br  0  0  0  0  0
    2.6181   -0.4987    2.8509 H   0  0  0  0  0
    2.0075   -2.0281    2.2023 H   0  0  0  0  0
    1.1848   -0.5104    1.8122 H   0  0  0  0  0
    4.0048   -1.3520    0.9678 H   0  0  0  0  0
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    1.3892    1.2732   -0.0113 H   0  0  0  0  0
    1.9981    3.6095   -0.4597 H   0  0  0  0  0
    6.0800    2.7279    0.5937 H   0  0  0  0  0
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    7.0340    9.6754   -0.6770 H   0  0  0  0  0
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    5.7748    5.3465   -3.5075 H   0  0  0  0  0
    5.1071    3.7520   -3.0854 H   0  0  0  0  0
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    6.2821    4.5044   -5.6825 H   0  0  0  0  0
    5.7075    2.8597   -5.2506 H   0  0  0  0  0
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    7.9421   14.0060   -1.3262 H   0  0  0  0  0
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    6.2135   15.4414   -0.1458 H   0  0  0  0  0
    5.2960   15.3747    1.3752 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1222492

>  <PubChem CID>
11398805

>  <Formula>
C28H31BrN2O3S

>  <Molecular Weight>
555.531000

>  <IUPAC Name>
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)C2=NC3=C(C(=CC(=C3N2CCOC)OC)CC4=CC=CC=C4S(=O)C)Br

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)C2=NC3=C(C(=CC(=C3N2CCOC)OC)CC4=CC=CC=C4S(=O)C)Br

>  <InChI Std. ID>
InChI=1S/C28H31BrN2O3S/c1-18(2)19-10-12-20(13-11-19)28-30-26-25(29)22(16-21-8-6-7-9-24(21)35(5)32)17-23(34-4)27(26)31(28)14-15-33-3/h6-13,17-18H,14-16H2,1-5H3

>  <InChI Key>
DOCSKUXMRHPMRS-UHFFFAOYSA-N

