
 CHEMBL1079518

 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.0020    1.9967   -2.4360 C   0  0  0  0  0
    1.2999    2.6417   -2.8855 C   0  0  0  0  0
    2.2773    2.7966   -1.7201 C   0  0  0  0  0
    3.5968    3.4266   -2.1747 C   0  0  0  0  0
    4.5791    3.5779   -1.0641 C   0  0  0  0  0
    4.8054    2.8592    0.0898 C   0  0  0  0  0
    5.8569    3.3775    0.7945 N   0  0  0  0  0
    6.2910    4.4021    0.0909 C   0  0  0  0  0
    5.5388    4.5617   -1.0469 N   0  0  0  0  0
    7.4419    5.3037    0.4486 C   0  0  0  0  0
    7.1251    6.0805    1.7480 C   0  0  0  0  0
    5.8948    6.9925    1.6582 C   0  0  0  0  0
    5.6921    7.7494    2.9738 C   0  0  0  0  0
    4.4824    8.6669    2.9164 C   0  0  0  0  0
    8.7210    4.4310    0.5744 C   0  0  0  0  0
    9.9881    5.2024    0.8627 C   0  0  0  0  0
   10.3241    5.5217    2.1801 C   0  0  0  0  0
   11.4311    6.3261    2.4572 C   0  0  0  0  0
   12.2818    6.7949    1.4387 C   0  0  0  0  0
   11.9789    6.3911    0.1270 C   0  0  0  0  0
   10.8347    5.6310   -0.1626 C   0  0  0  0  0
   13.4391    7.6677    1.7742 C   0  0  0  0  0
   14.1927    7.3814    2.9371 C   0  0  0  0  0
   15.2690    8.1751    3.3481 C   0  0  0  0  0
   15.6507    9.2732    2.5910 C   0  0  0  0  0
   14.9537    9.5743    1.4245 C   0  0  0  0  0
   13.8516    8.7928    1.0263 C   0  0  0  0  0
   13.1838    9.2558   -0.2049 C   0  0  0  0  0
   13.7428    9.5183   -1.2530 O   0  0  0  0  0
   11.8723    9.4769   -0.0258 O   0  0  0  0  0
   -0.6842    1.8872   -3.2847 H   0  0  0  0  0
   -0.5000    2.6067   -1.6756 H   0  0  0  0  0
    0.1777    1.0022   -2.0148 H   0  0  0  0  0
    1.0841    3.6221   -3.3253 H   0  0  0  0  0
    1.7525    2.0251   -3.6708 H   0  0  0  0  0
    2.4654    1.8100   -1.2782 H   0  0  0  0  0
    1.8214    3.4144   -0.9359 H   0  0  0  0  0
    3.3927    4.4088   -2.6192 H   0  0  0  0  0
    4.0498    2.8076   -2.9589 H   0  0  0  0  0
    4.2679    1.9923    0.4521 H   0  0  0  0  0
    5.6727    5.2792   -1.7458 H   0  0  0  0  0
    7.5965    6.0330   -0.3583 H   0  0  0  0  0
    7.9744    6.7226    2.0029 H   0  0  0  0  0
    6.9935    5.3764    2.5800 H   0  0  0  0  0
    4.9963    6.4050    1.4405 H   0  0  0  0  0
    6.0272    7.7075    0.8374 H   0  0  0  0  0
    6.5833    8.3454    3.2036 H   0  0  0  0  0
    5.5613    7.0349    3.7953 H   0  0  0  0  0
    4.6027    9.4255    2.1367 H   0  0  0  0  0
    4.3530    9.1815    3.8739 H   0  0  0  0  0
    3.5693    8.1001    2.7094 H   0  0  0  0  0
    8.8644    3.8610   -0.3548 H   0  0  0  0  0
    8.5875    3.6699    1.3559 H   0  0  0  0  0
    9.7005    5.1795    3.0040 H   0  0  0  0  0
   11.6073    6.5983    3.4960 H   0  0  0  0  0
   12.6239    6.6754   -0.7016 H   0  0  0  0  0
   10.6186    5.3766   -1.1977 H   0  0  0  0  0
   13.9449    6.5156    3.5498 H   0  0  0  0  0
   15.8068    7.9269    4.2603 H   0  0  0  0  0
   16.4864    9.8924    2.9054 H   0  0  0  0  0
   15.2583   10.4337    0.8289 H   0  0  0  0  0
   11.5634    9.8064   -0.8934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  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
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079518

>  <PubChem CID>
46882012

>  <Formula>
C26H32N2O2

>  <Molecular Weight>
404.554000

>  <IUPAC Name>
2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CN=C(N1)C(CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CCCCC1=CN=C(N1)C(CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H32N2O2/c1-3-5-9-21(25-27-18-22(28-25)10-6-4-2)17-19-13-15-20(16-14-19)23-11-7-8-12-24(23)26(29)30/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,27,28)(H,29,30)

>  <InChI Key>
DHDWHBGBFRLMTK-UHFFFAOYSA-N

