
 CHEMBL37679

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.8952   -2.4808    2.8681 C   0  0  0  0  0
    6.1895   -1.8908    2.3316 C   0  0  0  0  0
    6.2157   -0.3626    2.3730 C   0  0  0  0  0
    5.2729    0.2869    1.3511 C   0  0  0  0  0
    5.4227    1.7781    1.3669 C   0  0  0  0  0
    5.1228    2.5283    2.4023 N   0  0  0  0  0
    5.4561    3.8026    2.0498 C   0  0  0  0  0
    6.0142    3.8706    0.7867 C   0  0  0  0  0
    5.8925    2.5591    0.3212 N   0  0  0  0  0
    6.0441    2.0830   -1.0563 C   0  0  0  0  0
    7.3483    1.3813   -1.3829 C   0  0  0  0  0
    7.5791    0.9262   -2.6979 C   0  0  0  0  0
    8.7423    0.2272   -3.0339 C   0  0  0  0  0
    9.7016   -0.0454   -2.0571 C   0  0  0  0  0
    9.4956    0.4005   -0.7493 C   0  0  0  0  0
    8.3388    1.1173   -0.4208 C   0  0  0  0  0
   10.9136   -0.8012   -2.4554 C   0  0  0  0  0
   11.1803   -1.1710   -3.5829 O   0  0  0  0  0
   11.7272   -1.0644   -1.4190 O   0  0  0  0  0
    6.4319    1.2021   -3.9632 Cl  0  0  0  0  0
    6.6000    4.8936   -0.0196 C   0  0  0  0  0
    6.7886    6.1894    0.3141 C   0  0  0  0  0
    6.4096    6.9224    1.5806 C   0  0  0  0  0
    7.4935    6.9962    2.6297 C   0  0  0  0  0
    7.8157    6.0793    3.6129 C   0  0  0  0  0
    8.8914    6.5147    4.4396 C   0  0  0  0  0
    9.3647    7.7485    4.0585 C   0  0  0  0  0
    8.5148    8.3741    2.7150 S   0  0  0  0  0
    7.3972    7.0983   -0.7045 C   0  0  0  0  0
    7.3375    8.3144   -0.7045 O   0  0  0  0  0
    8.0693    6.4550   -1.6771 O   0  0  0  0  0
    4.9398   -3.5741    2.8369 H   0  0  0  0  0
    4.0314   -2.1647    2.2768 H   0  0  0  0  0
    4.7314   -2.1796    3.9078 H   0  0  0  0  0
    6.3590   -2.2414    1.3071 H   0  0  0  0  0
    7.0205   -2.2712    2.9379 H   0  0  0  0  0
    7.2444   -0.0361    2.1791 H   0  0  0  0  0
    5.9730   -0.0159    3.3858 H   0  0  0  0  0
    4.2316    0.0505    1.5975 H   0  0  0  0  0
    5.4656   -0.1324    0.3602 H   0  0  0  0  0
    5.2859    4.5954    2.7618 H   0  0  0  0  0
    5.8930    2.9387   -1.7214 H   0  0  0  0  0
    5.2039    1.4008   -1.2374 H   0  0  0  0  0
    8.8989   -0.1125   -4.0561 H   0  0  0  0  0
   10.2304    0.1972    0.0278 H   0  0  0  0  0
    8.2316    1.4538    0.6093 H   0  0  0  0  0
   12.4725   -1.5595   -1.8207 H   0  0  0  0  0
    6.9581    4.5872   -1.0005 H   0  0  0  0  0
    5.5091    6.4904    2.0241 H   0  0  0  0  0
    6.0744    7.9400    1.3370 H   0  0  0  0  0
    7.3078    5.1338    3.7513 H   0  0  0  0  0
    9.2935    5.9499    5.2716 H   0  0  0  0  0
   10.1695    8.3154    4.5060 H   0  0  0  0  0
    8.4107    7.1891   -2.2324 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37679

>  <PubChem CID>
10321941

>  <Formula>
C23H23ClN2O4S

>  <Molecular Weight>
458.957000

>  <IUPAC Name>
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-chlorobenzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=C(C=C(C=C2)C(=O)O)Cl)C=C(CC3=CC=CS3)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=C(C=C(C=C2)C(=O)O)Cl)/C=C(\CC3=CC=CS3)/C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O4S/c1-2-3-6-21-25-13-18(10-17(23(29)30)11-19-5-4-9-31-19)26(21)14-16-8-7-15(22(27)28)12-20(16)24/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+

>  <InChI Key>
CJLUYTOIWIIXFZ-LICLKQGHSA-N

