
 CHEMBL483241

 76 81  0  0  0  0  0  0  0  0999 V2000
    6.5433    2.5356    3.4386 C   0  0  0  0  0
    6.5422    3.6528    2.4986 N   0  0  0  0  0
    7.6238    3.5549    1.5081 C   0  0  0  0  0
    7.3679    2.5179    0.4092 C   0  0  0  0  0
    6.0413    2.7840   -0.3406 C   0  0  0  0  0
    4.9454    2.7969    0.7495 C   0  0  0  0  0
    5.2397    3.8321    1.8411 C   0  0  0  0  0
    6.0513    4.0329   -1.1501 N   0  0  0  0  0
    7.1552    4.1071   -2.1310 C   0  0  0  0  0
    7.0314    3.1363   -3.3213 C   0  0  0  0  0
    5.7356    3.2221   -4.0062 N   0  0  0  0  0
    4.5849    3.2912   -3.0946 C   0  0  0  0  0
    4.8015    4.2590   -1.9158 C   0  0  0  0  0
    5.4788    2.6471   -5.2535 C   0  0  0  0  0
    4.3225    2.3012   -5.5446 O   0  0  0  0  0
    6.5197    2.6719   -6.4108 C   0  0  0  0  0
    6.3151    3.9507   -7.2376 C   0  0  0  0  0
    7.3898    4.8889   -6.7126 C   0  0  0  0  0
    8.5621    3.9549   -6.4615 C   0  0  0  0  0
    7.9492    2.6695   -6.1316 N   0  0  0  0  0
    8.6159    1.4811   -5.8538 C   0  0  0  0  0
    7.9951    0.4183   -5.8084 O   0  0  0  0  0
   10.0532    1.5536   -5.6063 C   0  0  0  0  0
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   11.9599    2.3023   -4.9365 C   0  0  0  0  0
   13.0048    3.0817   -4.4192 C   0  0  0  0  0
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   13.5296    0.5287   -5.5335 C   0  0  0  0  0
   12.2308    1.0524   -5.4764 C   0  0  0  0  0
   10.9982    0.5849   -5.8925 N   0  0  0  0  0
   10.7663   -0.6957   -6.5492 C   0  0  0  0  0
   11.4025   -0.7608   -7.9191 C   0  0  0  0  0
   11.0732    0.1691   -8.9173 C   0  0  0  0  0
   11.6849    0.1100  -10.1705 C   0  0  0  0  0
   12.6211   -0.8846  -10.4452 C   0  0  0  0  0
   12.9391   -1.8286   -9.4716 C   0  0  0  0  0
   12.3286   -1.7724   -8.2180 C   0  0  0  0  0
    5.7735    2.6808    4.2047 H   0  0  0  0  0
    7.5006    2.4848    3.9692 H   0  0  0  0  0
    6.3683    1.5662    2.9621 H   0  0  0  0  0
    8.5729    3.3300    2.0105 H   0  0  0  0  0
    7.7667    4.5425    1.0516 H   0  0  0  0  0
    8.2231    2.4758   -0.2721 H   0  0  0  0  0
    7.3252    1.5158    0.8566 H   0  0  0  0  0
    5.8571    1.9239   -0.9953 H   0  0  0  0  0
    3.9506    2.9743    0.3309 H   0  0  0  0  0
    4.8815    1.7975    1.1998 H   0  0  0  0  0
    5.2062    4.8395    1.4071 H   0  0  0  0  0
    4.4372    3.8143    2.5887 H   0  0  0  0  0
    8.1337    3.9948   -1.6551 H   0  0  0  0  0
    7.1726    5.1310   -2.5317 H   0  0  0  0  0
    7.8430    3.3821   -3.9911 H   0  0  0  0  0
    7.1666    2.0973   -3.0000 H   0  0  0  0  0
    3.7003    3.6185   -3.6539 H   0  0  0  0  0
    4.3829    2.2757   -2.7336 H   0  0  0  0  0
    4.8421    5.2815   -2.3177 H   0  0  0  0  0
    3.9213    4.2602   -1.2673 H   0  0  0  0  0
    6.2920    1.7941   -7.0299 H   0  0  0  0  0
    5.3133    4.3830   -7.1551 H   0  0  0  0  0
    6.5070    3.7394   -8.2973 H   0  0  0  0  0
    7.6364    5.6938   -7.4098 H   0  0  0  0  0
    7.0600    5.3436   -5.7711 H   0  0  0  0  0
    9.1766    3.8232   -7.3586 H   0  0  0  0  0
    9.1843    4.3325   -5.6474 H   0  0  0  0  0
   12.7975    4.0571   -3.9948 H   0  0  0  0  0
   15.1306    3.1795   -4.0906 H   0  0  0  0  0
   15.5874    0.9580   -5.0716 H   0  0  0  0  0
   13.7430   -0.4418   -5.9670 H   0  0  0  0  0
    9.6984   -0.8922   -6.6455 H   0  0  0  0  0
   11.1747   -1.4625   -5.8799 H   0  0  0  0  0
   10.3454    0.9545   -8.7261 H   0  0  0  0  0
   11.4331    0.8431  -10.9325 H   0  0  0  0  0
   13.1009   -0.9253  -11.4196 H   0  0  0  0  0
   13.6653   -2.6078   -9.6885 H   0  0  0  0  0
   12.5924   -2.5194   -7.4721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
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  7 50  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL483241

>  <PubChem CID>
44579915

>  <Formula>
C30H38N6O2

>  <Molecular Weight>
514.674000

>  <IUPAC Name>
[(2S)-1-(1-benzylbenzimidazole-2-carbonyl)pyrrolidin-2-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(CC1)N2CCN(CC2)C(=O)C3CCCN3C(=O)C4=NC5=CC=CC=C5N4CC6=CC=CC=C6

>  <Isomeric SMILES>
CN1CCC(CC1)N2CCN(CC2)C(=O)[C@@H]3CCCN3C(=O)C4=NC5=CC=CC=C5N4CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H38N6O2/c1-32-16-13-24(14-17-32)33-18-20-34(21-19-33)29(37)27-12-7-15-35(27)30(38)28-31-25-10-5-6-11-26(25)36(28)22-23-8-3-2-4-9-23/h2-6,8-11,24,27H,7,12-22H2,1H3/t27-/m0/s1

>  <InChI Key>
PMIBGRJDGXGXSR-MHZLTWQESA-N

