
 CHEMBL131209

 75 79  0  0  0  0  0  0  0  0999 V2000
   -0.5986    1.7402   -0.2851 C   0  0  0  0  0
    0.3475    1.7244   -1.4767 C   0  0  0  0  0
    1.6234    2.5426   -1.2602 C   0  0  0  0  0
    2.4580    2.0740   -0.0644 C   0  0  0  0  0
    3.7121    2.8771    0.0951 C   0  0  0  0  0
    4.9248    2.4157   -0.1212 N   0  0  0  0  0
    5.7718    3.4675    0.1043 C   0  0  0  0  0
    5.0666    4.6411    0.3836 C   0  0  0  0  0
    3.7712    4.1789    0.5638 N   0  0  0  0  0
    2.6957    4.8505    1.2814 C   0  0  0  0  0
    2.4306    4.2767    2.6564 C   0  0  0  0  0
    1.1165    4.0231    3.0630 C   0  0  0  0  0
    0.8407    3.6132    4.3734 C   0  0  0  0  0
    1.8611    3.4284    5.3263 C   0  0  0  0  0
    3.1786    3.6317    4.8872 C   0  0  0  0  0
    3.4591    4.0744    3.5854 C   0  0  0  0  0
    1.5303    3.0455    6.7259 C   0  0  0  0  0
    0.5360    2.0620    6.9461 C   0  0  0  0  0
    0.1442    1.6688    8.2314 C   0  0  0  0  0
    0.7521    2.2295    9.3460 C   0  0  0  0  0
    1.7513    3.1819    9.1729 C   0  0  0  0  0
    2.1326    3.6000    7.8831 C   0  0  0  0  0
    3.1848    4.6409    7.8637 C   0  0  0  0  0
    4.2161    4.6223    8.5132 O   0  0  0  0  0
    2.8265    5.7006    7.1252 O   0  0  0  0  0
    5.7194    5.8910    0.4914 C   0  0  0  0  0
    7.1253    5.8633    0.4692 C   0  0  0  0  0
    7.8408    4.6804    0.2777 C   0  0  0  0  0
    7.1720    3.4777    0.0600 C   0  0  0  0  0
    4.9962    7.1012    0.4935 N   0  0  0  0  0
    5.4735    8.3674    0.7643 C   0  0  0  0  0
    6.5531    8.6444    1.2678 O   0  0  0  0  0
    4.5393    9.3243    0.4270 N   0  0  0  0  0
    4.7255   10.7475    0.6936 C   0  0  0  0  0
    3.6866   11.2038    1.7251 C   0  0  0  0  0
    3.7233   12.7111    1.9556 C   0  0  0  0  0
    3.5773   13.4785    0.6462 C   0  0  0  0  0
    4.6430   13.0586   -0.3609 C   0  0  0  0  0
    4.6181   11.5517   -0.6091 C   0  0  0  0  0
   -0.7853    2.7618    0.0603 H   0  0  0  0  0
   -0.1946    1.1598    0.5501 H   0  0  0  0  0
   -1.5591    1.2930   -0.5606 H   0  0  0  0  0
   -0.1801    2.1340   -2.3467 H   0  0  0  0  0
    0.6056    0.6881   -1.7225 H   0  0  0  0  0
    1.3481    3.5972   -1.1476 H   0  0  0  0  0
    2.2305    2.4866   -2.1732 H   0  0  0  0  0
    2.7338    1.0226   -0.2151 H   0  0  0  0  0
    1.8780    2.1097    0.8610 H   0  0  0  0  0
    1.8048    4.8007    0.6485 H   0  0  0  0  0
    2.9332    5.9058    1.4084 H   0  0  0  0  0
    0.2847    4.1601    2.3749 H   0  0  0  0  0
   -0.2013    3.4631    4.6507 H   0  0  0  0  0
    4.0185    3.4718    5.5608 H   0  0  0  0  0
    4.4972    4.2682    3.3179 H   0  0  0  0  0
    0.0504    1.5759    6.1009 H   0  0  0  0  0
   -0.6338    0.9193    8.3551 H   0  0  0  0  0
    0.4531    1.9259   10.3459 H   0  0  0  0  0
    2.2318    3.6157   10.0482 H   0  0  0  0  0
    3.5795    6.3218    7.2056 H   0  0  0  0  0
    7.7019    6.7810    0.5598 H   0  0  0  0  0
    8.9276    4.7052    0.2584 H   0  0  0  0  0
    7.7149    2.5594   -0.1344 H   0  0  0  0  0
    4.0222    7.0502    0.2581 H   0  0  0  0  0
    3.7744    9.0604   -0.1736 H   0  0  0  0  0
    5.7253   10.9079    1.1160 H   0  0  0  0  0
    3.8556   10.6838    2.6761 H   0  0  0  0  0
    2.6811   10.9156    1.3910 H   0  0  0  0  0
    2.9190   12.9972    2.6426 H   0  0  0  0  0
    4.6694   12.9857    2.4379 H   0  0  0  0  0
    2.5813   13.2963    0.2236 H   0  0  0  0  0
    3.6511   14.5548    0.8379 H   0  0  0  0  0
    4.4854   13.5906   -1.3060 H   0  0  0  0  0
    5.6324   13.3530    0.0102 H   0  0  0  0  0
    3.6891   11.2914   -1.1332 H   0  0  0  0  0
    5.4390   11.2787   -1.2836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
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  4  5  1  0  0  0
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  4 48  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
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  7 29  1  0  0  0
  7  8  2  0  0  0
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  9 10  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
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 35 36  1  0  0  0
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 35 67  1  0  0  0
 36 37  1  0  0  0
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 37 38  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
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 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131209

>  <PubChem CID>
9984310

>  <Formula>
C32H36N4O3

>  <Molecular Weight>
524.665000

>  <IUPAC Name>
2-[4-[[2-butyl-7-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=CC=C2)NC(=O)NC5CCCCC5

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=CC=C2)NC(=O)NC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C32H36N4O3/c1-2-3-16-29-34-27-14-9-15-28(35-32(39)33-24-10-5-4-6-11-24)30(27)36(29)21-22-17-19-23(20-18-22)25-12-7-8-13-26(25)31(37)38/h7-9,12-15,17-20,24H,2-6,10-11,16,21H2,1H3,(H,37,38)(H2,33,35,39)

>  <InChI Key>
BLKXPTJWHWQXCM-UHFFFAOYSA-N

