
 CHEMBL94880

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.3808   -0.9048    1.8159 C   0  0  0  0  0
    3.9710   -0.3319    1.7789 C   0  0  0  0  0
    3.9254    1.1435    1.3668 C   0  0  0  0  0
    4.4030    1.3788   -0.0729 C   0  0  0  0  0
    4.2602    2.7785   -0.5244 N   0  0  0  0  0
    4.5300    2.8509   -1.9717 C   0  0  0  0  0
    4.4240    4.2776   -2.5127 C   0  0  0  0  0
    5.3427    5.2525   -1.7642 C   0  0  0  0  0
    5.0422    5.1352   -0.2655 C   0  0  0  0  0
    5.1293    3.6903    0.2372 C   0  0  0  0  0
    6.8360    5.0091   -2.0438 C   0  0  0  0  0
    7.1746    5.1977   -3.4363 N   0  0  0  0  0
    7.6392    6.3889   -3.9419 C   0  0  0  0  0
    7.8279    7.3897   -3.2564 O   0  0  0  0  0
    7.9424    6.4173   -5.3934 C   0  0  0  0  0
    8.6273    7.5231   -5.9317 C   0  0  0  0  0
    8.9520    7.5651   -7.2871 C   0  0  0  0  0
    8.6056    6.5279   -8.1600 C   0  0  0  0  0
    7.9169    5.4456   -7.6065 C   0  0  0  0  0
    7.5824    5.3621   -6.2554 C   0  0  0  0  0
    6.9190    4.1738   -6.0021 N   0  0  0  0  0
    6.8371    3.5625   -7.1613 C   0  0  0  0  0
    7.4286    4.2869   -8.1561 N   0  0  0  0  0
    9.8099    8.9239   -7.9091 Cl  0  0  0  0  0
    5.3669   -1.9107    2.2455 H   0  0  0  0  0
    6.0421   -0.2837    2.4271 H   0  0  0  0  0
    5.8075   -0.9808    0.8118 H   0  0  0  0  0
    3.5311   -0.4249    2.7792 H   0  0  0  0  0
    3.3500   -0.9312    1.1024 H   0  0  0  0  0
    4.5315    1.7156    2.0772 H   0  0  0  0  0
    2.8924    1.4991    1.4666 H   0  0  0  0  0
    3.7996    0.7347   -0.7259 H   0  0  0  0  0
    5.4461    1.0582   -0.1841 H   0  0  0  0  0
    3.7955    2.2369   -2.5075 H   0  0  0  0  0
    5.5186    2.4367   -2.2055 H   0  0  0  0  0
    4.6416    4.2819   -3.5868 H   0  0  0  0  0
    3.3852    4.6198   -2.4109 H   0  0  0  0  0
    5.0978    6.2720   -2.0894 H   0  0  0  0  0
    5.7289    5.7662    0.3110 H   0  0  0  0  0
    4.0316    5.5191   -0.0723 H   0  0  0  0  0
    6.1709    3.3478    0.2104 H   0  0  0  0  0
    4.8255    3.7063    1.2894 H   0  0  0  0  0
    7.1438    3.9913   -1.7860 H   0  0  0  0  0
    7.4415    5.6934   -1.4381 H   0  0  0  0  0
    6.9848    4.4423   -4.0942 H   0  0  0  0  0
    8.9134    8.3452   -5.2780 H   0  0  0  0  0
    8.8613    6.5651   -9.2134 H   0  0  0  0  0
    6.3678    2.6037   -7.3422 H   0  0  0  0  0
    7.4920    4.0163   -9.1283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
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 22 23  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94880

>  <PubChem CID>
10089141

>  <Formula>
C18H25ClN4O

>  <Molecular Weight>
348.875000

>  <IUPAC Name>
N-[(1-butylpiperidin-4-yl)methyl]-6-chloro-1H-benzimidazole-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=CC(=CC3=C2N=CN3)Cl

>  <Isomeric SMILES>
CCCCN1CCC(CC1)CNC(=O)C2=CC(=CC3=C2N=CN3)Cl

>  <InChI Std. ID>
InChI=1S/C18H25ClN4O/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)

>  <InChI Key>
AQXRCJHSIHUQJB-UHFFFAOYSA-N

