
 CHEMBL363169

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.7774    9.8284    3.4584 C   0  0  0  0  0
    3.1199    9.0294    2.4810 O   0  0  0  0  0
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    5.5199    4.2046    0.9133 N   0  0  0  0  0
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    6.2228    2.6430   -0.8035 C   0  0  0  0  0
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    7.9812    1.9274   -2.0362 N   0  0  0  0  0
    7.8049    1.1157   -1.0191 C   0  0  0  0  0
    6.7502    1.5052   -0.2434 N   0  0  0  0  0
    2.4217    4.6093    0.8407 C   0  0  0  0  0
    2.4467    3.4733    1.2993 O   0  0  0  0  0
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   -0.1073    5.2536   -2.6981 C   0  0  0  0  0
    0.2581    4.0029   -1.8973 C   0  0  0  0  0
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    0.6667   10.3404   -3.4519 C   0  0  0  0  0
    0.8080    9.3335   -4.3802 C   0  0  0  0  0
   -0.0326    8.2218   -4.2654 C   0  0  0  0  0
    1.3990   11.4849   -3.4029 O   0  0  0  0  0
    0.8240   12.1244   -2.2446 C   0  0  0  0  0
   -0.2452   11.3666   -1.6409 O   0  0  0  0  0
    3.1017   10.6464    3.7273 H   0  0  0  0  0
    4.6933   10.2750    3.0602 H   0  0  0  0  0
    3.9812    9.2493    4.3655 H   0  0  0  0  0
    1.8562    7.0438    1.6393 H   0  0  0  0  0
    6.7186    6.2662    1.8839 H   0  0  0  0  0
    5.8112    8.3975    2.5726 H   0  0  0  0  0
    6.5241    4.3581    0.8594 H   0  0  0  0  0
    4.6081    3.9936   -0.9854 H   0  0  0  0  0
    4.3448    2.6435    0.1377 H   0  0  0  0  0
    6.9212    3.6928   -2.6240 H   0  0  0  0  0
    8.4030    0.2428   -0.7927 H   0  0  0  0  0
    6.4286    1.0520    0.6021 H   0  0  0  0  0
    1.5120    6.0057   -0.3873 H   0  0  0  0  0
    0.3354    3.3067    0.1274 H   0  0  0  0  0
   -0.9747    5.2567    1.0920 H   0  0  0  0  0
   -1.8551    4.2307   -0.0379 H   0  0  0  0  0
   -2.3482    6.5429   -0.5206 H   0  0  0  0  0
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    0.0634    7.4122   -4.9868 H   0  0  0  0  0
    1.6134   12.2718   -1.4983 H   0  0  0  0  0
    0.4347   13.1047   -2.5425 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
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 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363169

>  <PubChem CID>
44403522

>  <Formula>
C25H29N5O4

>  <Molecular Weight>
463.538000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(1H-imidazol-5-ylmethylamino)-5-methoxybenzamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)NCC2=CN=CN2)C(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)NCC2=CN=CN2)C(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C25H29N5O4/c1-32-20-3-4-22(27-13-19-12-26-15-28-19)21(11-20)25(31)29-18-6-8-30(9-7-18)14-17-2-5-23-24(10-17)34-16-33-23/h2-5,10-12,15,18,27H,6-9,13-14,16H2,1H3,(H,26,28)(H,29,31)

>  <InChI Key>
ACSHHJKLILVPFO-UHFFFAOYSA-N

