
 CHEMBL434640

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.5822   -0.2709   -1.1994 C   0  0  0  0  0
    3.0886   -0.4509   -1.1035 C   0  0  0  0  0
    3.8723    0.8591   -1.2058 C   0  0  0  0  0
    3.5910    1.8420   -0.0612 C   0  0  0  0  0
    4.4380    3.0747   -0.1790 C   0  0  0  0  0
    5.6562    3.1017   -0.6837 N   0  0  0  0  0
    6.0550    4.4078   -0.6485 C   0  0  0  0  0
    5.0778    5.2150   -0.0863 C   0  0  0  0  0
    4.0759    4.3326    0.2704 N   0  0  0  0  0
    2.8534    4.6845    0.9844 C   0  0  0  0  0
    2.9142    4.4925    2.4862 C   0  0  0  0  0
    3.9964    3.9129    3.1565 C   0  0  0  0  0
    3.9596    3.7103    4.5431 C   0  0  0  0  0
    2.8613    4.1025    5.3327 C   0  0  0  0  0
    1.7999    4.7197    4.6562 C   0  0  0  0  0
    1.8138    4.8889    3.2610 C   0  0  0  0  0
    2.8795    3.8923    6.8095 C   0  0  0  0  0
    4.0922    4.1247    7.5044 C   0  0  0  0  0
    4.2227    3.9292    8.8851 C   0  0  0  0  0
    3.1305    3.5163    9.6300 C   0  0  0  0  0
    1.9139    3.2980    8.9926 C   0  0  0  0  0
    1.7798    3.4744    7.6007 C   0  0  0  0  0
    0.4601    3.1265    7.0241 C   0  0  0  0  0
    0.2255    2.5214    5.9998 O   0  0  0  0  0
   -0.5463    3.5847    7.8025 O   0  0  0  0  0
    5.2303    6.6110    0.0238 C   0  0  0  0  0
    6.4080    7.2182   -0.4765 C   0  0  0  0  0
    7.4114    6.3748   -0.9819 C   0  0  0  0  0
    7.2504    4.9828   -1.0838 C   0  0  0  0  0
    6.5634    8.6676   -0.4628 N   0  0  0  0  0
    5.5420    9.4368    0.2643 C   0  0  0  0  0
    5.8652   10.9016    0.5093 C   0  0  0  0  0
    6.3285   11.5270   -0.7840 C   0  0  0  0  0
    7.5951   10.8226   -1.2084 C   0  0  0  0  0
    7.4553    9.3153   -1.3400 C   0  0  0  0  0
    8.1785    8.7625   -2.1719 O   0  0  0  0  0
    1.3081    0.2834   -2.1026 H   0  0  0  0  0
    1.1870    0.2633   -0.3303 H   0  0  0  0  0
    1.0897   -1.2476   -1.2383 H   0  0  0  0  0
    3.4123   -1.1099   -1.9183 H   0  0  0  0  0
    3.3375   -0.9615   -0.1661 H   0  0  0  0  0
    3.6551    1.3403   -2.1684 H   0  0  0  0  0
    4.9412    0.6093   -1.2211 H   0  0  0  0  0
    3.7998    1.3618    0.9016 H   0  0  0  0  0
    2.5312    2.1090   -0.0759 H   0  0  0  0  0
    2.0364    4.0900    0.5638 H   0  0  0  0  0
    2.6332    5.7336    0.7596 H   0  0  0  0  0
    4.8919    3.5939    2.6250 H   0  0  0  0  0
    4.8210    3.2249    5.0000 H   0  0  0  0  0
    0.9259    5.0700    5.2003 H   0  0  0  0  0
    0.9425    5.3372    2.7857 H   0  0  0  0  0
    4.9738    4.4722    6.9661 H   0  0  0  0  0
    5.1821    4.1006    9.3677 H   0  0  0  0  0
    3.2243    3.3610   10.7012 H   0  0  0  0  0
    1.0651    2.9663    9.5866 H   0  0  0  0  0
   -1.3591    3.2888    7.3393 H   0  0  0  0  0
    4.4202    7.1887    0.4478 H   0  0  0  0  0
    8.3692    6.7645   -1.3137 H   0  0  0  0  0
    8.0329    4.3621   -1.5057 H   0  0  0  0  0
    5.3774    8.9749    1.2448 H   0  0  0  0  0
    4.6146    9.3751   -0.3196 H   0  0  0  0  0
    4.9771   11.4195    0.8889 H   0  0  0  0  0
    6.6459   10.9925    1.2742 H   0  0  0  0  0
    5.5563   11.4261   -1.5564 H   0  0  0  0  0
    6.5188   12.5966   -0.6459 H   0  0  0  0  0
    7.9073   11.2199   -2.1817 H   0  0  0  0  0
    8.4063   11.0200   -0.4973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  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
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 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 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL434640

>  <PubChem CID>
11754954

>  <Formula>
C30H31N3O3

>  <Molecular Weight>
481.596000

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

>  <XlogP>
5.7

>  <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=O

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

>  <InChI Std. ID>
InChI=1S/C30H31N3O3/c1-2-3-10-28-31-26-17-16-23(32-18-7-6-11-29(32)34)19-27(26)33(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30(35)36/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,35,36)

>  <InChI Key>
DEOYQCOERZZPQC-UHFFFAOYSA-N

