
 CHEMBL434815

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.2849   -1.8851    1.8422 C   0  0  0  0  0
    3.6114   -0.8753    0.9284 C   0  0  0  0  0
    4.3649    0.4561    0.8964 C   0  0  0  0  0
    3.6543    1.4530   -0.0168 C   0  0  0  0  0
    4.4049    2.7379   -0.1535 C   0  0  0  0  0
    5.4878    2.8817   -0.8952 N   0  0  0  0  0
    5.7737    4.2202   -0.8903 C   0  0  0  0  0
    4.8387    4.9236   -0.1517 C   0  0  0  0  0
    4.0471    3.9439    0.4177 N   0  0  0  0  0
    3.0523    4.1744    1.4590 C   0  0  0  0  0
    3.6725    4.1966    2.8409 C   0  0  0  0  0
    4.4974    5.2547    3.2390 C   0  0  0  0  0
    5.1281    5.2525    4.4846 C   0  0  0  0  0
    4.9324    4.2131    5.4063 C   0  0  0  0  0
    4.0580    3.1813    5.0262 C   0  0  0  0  0
    3.4507    3.1626    3.7583 C   0  0  0  0  0
    5.6286    4.2464    6.7160 C   0  0  0  0  0
    5.6326    5.4569    7.4493 C   0  0  0  0  0
    6.2877    5.5827    8.6785 C   0  0  0  0  0
    6.9443    4.4903    9.2293 C   0  0  0  0  0
    6.9474    3.2767    8.5459 C   0  0  0  0  0
    6.3125    3.1541    7.2947 C   0  0  0  0  0
    6.4315    1.8231    6.6624 C   0  0  0  0  0
    6.2601    0.7546    7.2202 O   0  0  0  0  0
    6.8661    1.9019    5.3946 O   0  0  0  0  0
    4.8509    6.3293   -0.0673 C   0  0  0  0  0
    5.9094    7.0675   -0.6407 C   0  0  0  0  0
    6.8576    6.3247   -1.3748 C   0  0  0  0  0
    6.8029    4.9231   -1.5183 C   0  0  0  0  0
    5.9732    8.4843   -0.5177 N   0  0  0  0  0
    7.2556    9.1158   -0.9007 C   0  0  0  0  0
    7.1653   10.6406   -0.9356 C   0  0  0  0  0
    6.6175   11.2030    0.3635 C   0  0  0  0  0
    5.2632   10.5782    0.6410 C   0  0  0  0  0
    5.3515    9.0547    0.6993 C   0  0  0  0  0
    4.3205   -1.5182    2.8727 H   0  0  0  0  0
    5.3079   -2.0918    1.5130 H   0  0  0  0  0
    3.7294   -2.8283    1.8363 H   0  0  0  0  0
    2.5820   -0.7130    1.2693 H   0  0  0  0  0
    3.5536   -1.2927   -0.0840 H   0  0  0  0  0
    5.3903    0.2876    0.5434 H   0  0  0  0  0
    4.4427    0.8652    1.9103 H   0  0  0  0  0
    2.6302    1.6180    0.3300 H   0  0  0  0  0
    3.5613    1.0169   -1.0203 H   0  0  0  0  0
    2.2781    3.4063    1.3865 H   0  0  0  0  0
    2.5549    5.1289    1.2519 H   0  0  0  0  0
    4.6921    6.0943    2.5802 H   0  0  0  0  0
    5.7996    6.0769    4.7181 H   0  0  0  0  0
    3.8467    2.3618    5.7107 H   0  0  0  0  0
    2.8090    2.3225    3.5005 H   0  0  0  0  0
    5.1114    6.3311    7.0607 H   0  0  0  0  0
    6.2789    6.5355    9.2023 H   0  0  0  0  0
    7.4534    4.5816   10.1846 H   0  0  0  0  0
    7.4630    2.4217    8.9808 H   0  0  0  0  0
    6.9332    0.9728    5.0934 H   0  0  0  0  0
    4.0390    6.8152    0.4540 H   0  0  0  0  0
    7.6897    6.8055   -1.8780 H   0  0  0  0  0
    7.5466    4.3927   -2.1018 H   0  0  0  0  0
    7.5529    8.8205   -1.9122 H   0  0  0  0  0
    8.0434    8.8091   -0.2006 H   0  0  0  0  0
    8.1574   11.0625   -1.1326 H   0  0  0  0  0
    6.5169   10.9474   -1.7661 H   0  0  0  0  0
    7.3073   10.9913    1.1891 H   0  0  0  0  0
    6.5204   12.2917    0.2902 H   0  0  0  0  0
    4.8643   10.9601    1.5876 H   0  0  0  0  0
    4.5569   10.8732   -0.1457 H   0  0  0  0  0
    5.9219    8.7466    1.5848 H   0  0  0  0  0
    4.3190    8.7187    0.8269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 29  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434815

>  <PubChem CID>
10367325

>  <Formula>
C30H33N3O2

>  <Molecular Weight>
467.613000

>  <IUPAC Name>
2-[4-[(2-butyl-6-piperidin-1-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N5CCCCC5

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C30H33N3O2/c1-2-3-11-29-31-27-17-16-24(32-18-7-4-8-19-32)20-28(27)33(29)21-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30(34)35/h5-6,9-10,12-17,20H,2-4,7-8,11,18-19,21H2,1H3,(H,34,35)

>  <InChI Key>
AARLGRJNBAYPPW-UHFFFAOYSA-N

