
 CHEMBL127194

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.2982   -0.5484    2.5600 C   0  0  0  0  0
    2.5046    0.8454    3.1328 C   0  0  0  0  0
    3.6927    1.5962    2.5231 C   0  0  0  0  0
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    6.5116    3.5541   -0.3770 C   0  0  0  0  0
    5.8340    2.3636   -0.1135 N   0  0  0  0  0
    6.3365    0.9954   -0.2929 C   0  0  0  0  0
    6.6004    0.6283   -1.7387 C   0  0  0  0  0
    7.9369    0.4762   -2.1635 C   0  0  0  0  0
    8.2527    0.3151   -3.5138 C   0  0  0  0  0
    7.2379    0.2444   -4.4604 C   0  0  0  0  0
    5.9076    0.3033   -4.0510 C   0  0  0  0  0
    5.5881    0.4872   -2.7008 C   0  0  0  0  0
    3.9134    0.5148   -2.2939 Cl  0  0  0  0  0
    7.8012    3.5760   -0.9650 C   0  0  0  0  0
    8.8436    4.3220   -0.5482 C   0  0  0  0  0
    8.8613    5.3469    0.5580 C   0  0  0  0  0
    9.5092    4.9653    1.8635 C   0  0  0  0  0
    9.9489    3.7429    2.3246 C   0  0  0  0  0
   10.4731    3.8280    3.6478 C   0  0  0  0  0
   10.4456    5.1056    4.1728 C   0  0  0  0  0
    9.7445    6.1886    3.0418 S   0  0  0  0  0
   10.8757    5.4375    5.3997 O   0  0  0  0  0
   11.0840    6.8173    5.6773 C   0  0  0  0  0
   10.1007    4.0899   -1.3096 C   0  0  0  0  0
   10.3310    3.1651   -2.0737 O   0  0  0  0  0
   11.0320    5.0218   -1.0634 O   0  0  0  0  0
    1.5519   -1.0909    3.1493 H   0  0  0  0  0
    3.2285   -1.1244    2.5740 H   0  0  0  0  0
    1.9327   -0.5030    1.5293 H   0  0  0  0  0
    2.6655    0.7621    4.2142 H   0  0  0  0  0
    1.5870    1.4298    2.9953 H   0  0  0  0  0
    4.6245    1.0735    2.7728 H   0  0  0  0  0
    3.7531    2.5816    3.0033 H   0  0  0  0  0
    2.6028    2.1748    0.7532 H   0  0  0  0  0
    3.6441    0.7890    0.5198 H   0  0  0  0  0
    5.7376    5.6121   -0.1147 H   0  0  0  0  0
    5.6432    0.2791    0.1544 H   0  0  0  0  0
    7.2548    0.9343    0.3053 H   0  0  0  0  0
    8.7582    0.5635   -1.4520 H   0  0  0  0  0
    9.2947    0.2803   -3.8254 H   0  0  0  0  0
    7.4803    0.1442   -5.5152 H   0  0  0  0  0
    5.1179    0.2224   -4.7945 H   0  0  0  0  0
    7.9433    2.9516   -1.8393 H   0  0  0  0  0
    7.8429    5.6690    0.7968 H   0  0  0  0  0
    9.3377    6.2617    0.1778 H   0  0  0  0  0
    9.8948    2.8239    1.7546 H   0  0  0  0  0
   10.8660    2.9862    4.2040 H   0  0  0  0  0
   11.8090    7.2520    4.9804 H   0  0  0  0  0
   11.5015    6.8974    6.6855 H   0  0  0  0  0
   10.1424    7.3762    5.6636 H   0  0  0  0  0
   11.8049    4.7477   -1.5993 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
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  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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 16 17  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
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 26 27  1  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127194

>  <PubChem CID>
9933179

>  <Formula>
C23H25ClN2O3S

>  <Molecular Weight>
444.974000

>  <IUPAC Name>
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methoxythiophen-2-yl)methyl]prop-2-enoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=CC=C2Cl)C=C(CC3=CC=C(S3)OC)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=CC=C2Cl)/C=C(\CC3=CC=C(S3)OC)/C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H25ClN2O3S/c1-3-4-9-21-25-14-18(26(21)15-16-7-5-6-8-20(16)24)12-17(23(27)28)13-19-10-11-22(29-2)30-19/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b17-12+

>  <InChI Key>
FKESYUCPUPIGSS-SFQUDFHCSA-N

