
 CHEMBL469758

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.2805   -0.7638   -0.2496 C   0  0  0  0  0
    2.7695    0.2832    0.6007 O   0  0  0  0  0
    2.4649    1.2366   -0.3196 C   0  0  0  0  0
    1.9410    2.4802   -0.0351 C   0  0  0  0  0
    1.6925    3.3529   -1.1046 C   0  0  0  0  0
    1.9492    2.9207   -2.4282 C   0  0  0  0  0
    2.4805    1.6500   -2.6849 C   0  0  0  0  0
    2.7308    0.8331   -1.6040 C   0  0  0  0  0
    3.2425   -0.4261   -1.6534 O   0  0  0  0  0
    1.6345    3.9557   -3.7771 Cl  0  0  0  0  0
    1.1595    4.6126   -0.9326 O   0  0  0  0  0
    1.5752    5.2631    0.2729 C   0  0  0  0  0
    1.0168    6.6448    0.3085 C   0  0  0  0  0
    1.3575    7.5762    1.1777 N   0  0  0  0  0
    0.4978    8.6192    0.9610 C   0  0  0  0  0
   -0.3682    8.3409   -0.0910 C   0  0  0  0  0
   -0.0022    7.0837   -0.5041 N   0  0  0  0  0
   -1.3566    9.2340   -0.5152 C   0  0  0  0  0
   -1.4479   10.4539    0.1737 C   0  0  0  0  0
   -0.6166   10.7328    1.2659 C   0  0  0  0  0
    0.3810    9.8310    1.6535 C   0  0  0  0  0
   -2.4481   11.3062   -0.2499 O   0  0  0  0  0
   -2.2332   12.6663   -0.2104 C   0  0  0  0  0
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   -1.0126   13.2714   -0.5235 C   0  0  0  0  0
    2.6841   -1.6690   -0.0880 H   0  0  0  0  0
    4.3189   -0.9698    0.0352 H   0  0  0  0  0
    1.7286    2.7261    0.9970 H   0  0  0  0  0
    2.6907    1.3136   -3.6935 H   0  0  0  0  0
    2.6695    5.3110    0.3216 H   0  0  0  0  0
    1.1779    4.7438    1.1512 H   0  0  0  0  0
   -0.4299    6.5421   -1.2431 H   0  0  0  0  0
   -2.0293    9.0007   -1.3331 H   0  0  0  0  0
   -0.7304   11.6553    1.8296 H   0  0  0  0  0
    1.0430   10.0484    2.4842 H   0  0  0  0  0
   -4.3002   12.9939    0.3068 H   0  0  0  0  0
   -4.0788   15.4635    0.3890 H   0  0  0  0  0
   -1.8864   16.5295   -0.0795 H   0  0  0  0  0
    0.0716   15.1269   -0.6783 H   0  0  0  0  0
   -0.1522   12.6737   -0.8111 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
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 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 28 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469758

>  <PubChem CID>
44589982

>  <Formula>
C21H15ClN2O4

>  <Molecular Weight>
394.811000

>  <IUPAC Name>
2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-phenoxy-1H-benzimidazole

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1OC2=CC(=C(C=C2O1)Cl)OCC3=NC4=C(N3)C=C(C=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
C1OC2=CC(=C(C=C2O1)Cl)OCC3=NC4=C(N3)C=C(C=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H15ClN2O4/c22-15-9-19-20(27-12-26-19)10-18(15)25-11-21-23-16-7-6-14(8-17(16)24-21)28-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,24)

>  <InChI Key>
DZQKZWZLOFJGGW-UHFFFAOYSA-N

