
 CHEMBL146116

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2090    8.7485   -0.8821 C   0  0  0  0  0
    4.7248    7.9397    0.2704 C   0  0  0  0  0
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    3.8932   -0.4639   -3.0856 C   0  0  0  0  0
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    7.5629    3.1773    1.2319 C   0  0  0  0  0
    8.5212    4.2936    1.6818 C   0  0  0  0  0
   10.0174    4.0620    1.3782 C   0  0  0  0  0
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   13.2294   -0.1842   -4.4432 O   0  0  0  0  0
   12.8002    2.0026   -4.4854 O   0  0  0  0  0
    3.6338    9.6107   -0.5300 H   0  0  0  0  0
    3.5486    8.1486   -1.5165 H   0  0  0  0  0
    5.0474    9.1056   -1.4883 H   0  0  0  0  0
    6.1843    5.9169    3.3175 H   0  0  0  0  0
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    3.5183    2.9349   -0.8212 H   0  0  0  0  0
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    3.0667   -0.6155   -3.7755 H   0  0  0  0  0
    6.5039   -2.1220   -1.6721 H   0  0  0  0  0
    6.8475    0.1025   -0.6452 H   0  0  0  0  0
    5.4855    2.5520    1.4161 H   0  0  0  0  0
    5.9937    3.6724    2.6535 H   0  0  0  0  0
    7.6586    3.0206    0.1534 H   0  0  0  0  0
    7.8450    2.2389    1.7208 H   0  0  0  0  0
    8.4062    4.4438    2.7627 H   0  0  0  0  0
    8.2310    5.2359    1.2027 H   0  0  0  0  0
   10.5588    4.9192    1.8051 H   0  0  0  0  0
   10.0431    5.0246   -0.5633 H   0  0  0  0  0
    9.7028    3.2983   -0.6359 H   0  0  0  0  0
   11.8996    3.7501   -1.5029 H   0  0  0  0  0
   12.4191    4.5762   -0.0328 H   0  0  0  0  0
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    9.9863    1.9196    1.7646 H   0  0  0  0  0
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   13.7295    1.0794    0.2836 H   0  0  0  0  0
   14.2714    2.7528    0.1867 H   0  0  0  0  0
   14.7472    1.4296   -1.8553 H   0  0  0  0  0
   13.7709    2.8328   -2.2020 H   0  0  0  0  0
   11.6877    1.3006   -2.2132 H   0  0  0  0  0
   12.7705   -0.0604   -1.9251 H   0  0  0  0  0
   12.9570    1.7729   -5.4268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
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  8  9  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL146116

>  <PubChem CID>
21188477

>  <Formula>
C27H34ClN3O3

>  <Molecular Weight>
484.037000

>  <IUPAC Name>
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC=C1)N(C(=N2)COC3=CC=C(C=C3)Cl)CCCC4CCN(CC4)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C2C(=CC=C1)N(C(=N2)COC3=CC=C(C=C3)Cl)CCCC4CCN(CC4)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H34ClN3O3/c1-20-5-2-7-24-27(20)29-25(19-34-23-11-9-22(28)10-12-23)31(24)16-3-6-21-13-17-30(18-14-21)15-4-8-26(32)33/h2,5,7,9-12,21H,3-4,6,8,13-19H2,1H3,(H,32,33)

>  <InChI Key>
BABZOVBGVDCTOJ-UHFFFAOYSA-N

