
 CHEMBL39349

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.0578   -2.6060    3.1699 C   0  0  0  0  0
    2.6096   -1.2308    2.6999 C   0  0  0  0  0
    3.7964   -0.3398    2.3266 C   0  0  0  0  0
    3.3245    1.0357    1.8413 C   0  0  0  0  0
    4.4469    2.0254    1.8236 C   0  0  0  0  0
    4.9286    2.5885    2.9161 N   0  0  0  0  0
    5.9417    3.4115    2.5154 C   0  0  0  0  0
    6.1079    3.3534    1.1510 C   0  0  0  0  0
    5.1147    2.4923    0.7062 N   0  0  0  0  0
    4.7718    2.2562   -0.7043 C   0  0  0  0  0
    5.7854    1.4536   -1.5039 C   0  0  0  0  0
    6.6024    0.5021   -0.8490 C   0  0  0  0  0
    7.5229   -0.2823   -1.5495 C   0  0  0  0  0
    7.6306   -0.1657   -2.9271 C   0  0  0  0  0
    6.8290    0.7508   -3.6018 C   0  0  0  0  0
    5.9087    1.5687   -2.9134 C   0  0  0  0  0
    5.1614    2.5064   -3.7969 C   0  0  0  0  0
    5.4069    2.7200   -4.9762 O   0  0  0  0  0
    4.1275    3.1375   -3.2170 O   0  0  0  0  0
    7.0179    3.9261    0.2290 C   0  0  0  0  0
    8.3257    3.6182    0.2277 C   0  0  0  0  0
    9.0510    2.7391    1.2247 C   0  0  0  0  0
    9.8941    3.4423    2.2587 C   0  0  0  0  0
   10.0739    4.7935    2.4927 C   0  0  0  0  0
   10.9868    5.0470    3.5577 C   0  0  0  0  0
   11.4643    3.8835    4.1150 C   0  0  0  0  0
   10.8141    2.4960    3.3594 S   0  0  0  0  0
    9.1671    4.0720   -0.9051 C   0  0  0  0  0
   10.3788    3.9899   -0.9734 O   0  0  0  0  0
    8.4605    4.5336   -1.9528 O   0  0  0  0  0
    2.1907   -3.2050    3.4661 H   0  0  0  0  0
    3.7260   -2.5291    4.0339 H   0  0  0  0  0
    3.5840   -3.1408    2.3734 H   0  0  0  0  0
    2.0321   -0.7554    3.5018 H   0  0  0  0  0
    1.9390   -1.3433    1.8404 H   0  0  0  0  0
    4.3953   -0.8201    1.5426 H   0  0  0  0  0
    4.4507   -0.2322    3.2008 H   0  0  0  0  0
    2.5584    1.4207    2.5268 H   0  0  0  0  0
    2.8350    0.9350    0.8692 H   0  0  0  0  0
    6.5084    3.9929    3.2312 H   0  0  0  0  0
    4.6592    3.2702   -1.0937 H   0  0  0  0  0
    3.8010    1.7613   -0.7572 H   0  0  0  0  0
    6.5464    0.3644    0.2294 H   0  0  0  0  0
    8.1522   -0.9913   -1.0148 H   0  0  0  0  0
    8.3329   -0.7855   -3.4788 H   0  0  0  0  0
    6.9249    0.8236   -4.6859 H   0  0  0  0  0
    3.7922    3.7271   -3.9271 H   0  0  0  0  0
    6.5934    4.5612   -0.5469 H   0  0  0  0  0
    9.6847    2.0339    0.6685 H   0  0  0  0  0
    8.3354    2.0963    1.7553 H   0  0  0  0  0
    9.5895    5.5744    1.9195 H   0  0  0  0  0
   11.2806    6.0335    3.8934 H   0  0  0  0  0
   12.1664    3.7794    4.9308 H   0  0  0  0  0
    9.1436    4.7155   -2.6304 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 20  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
 12 43  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
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 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL39349

>  <PubChem CID>
14952909

>  <Formula>
C23H24N2O4S

>  <Molecular Weight>
424.515000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=CC=C2C(=O)O)C=C(CC3=CC=CS3)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=CC=C2C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H24N2O4S/c1-2-3-10-21-24-14-18(12-17(22(26)27)13-19-8-6-11-30-19)25(21)15-16-7-4-5-9-20(16)23(28)29/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)(H,28,29)/b17-12+

>  <InChI Key>
CRLQCOCLBAZHBQ-SFQUDFHCSA-N

