
 CHEMBL112414

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.5932    0.2482    2.8321 C   0  0  0  0  0
    2.9947    0.7009    1.4374 C   0  0  0  0  0
    3.9170    1.9196    1.4825 C   0  0  0  0  0
    4.3156    2.3635    0.0727 C   0  0  0  0  0
    5.1675    3.5910    0.1113 C   0  0  0  0  0
    4.6834    4.8081    0.0684 N   0  0  0  0  0
    5.7489    5.6782    0.1941 C   0  0  0  0  0
    6.9222    4.9546    0.4295 C   0  0  0  0  0
    6.5435    3.6281    0.1973 N   0  0  0  0  0
    7.4252    2.4638    0.1023 C   0  0  0  0  0
    7.9381    2.2610   -1.3070 C   0  0  0  0  0
    9.0892    2.9151   -1.7554 C   0  0  0  0  0
    9.5025    2.8176   -3.0894 C   0  0  0  0  0
    8.8069    2.0340   -4.0253 C   0  0  0  0  0
    7.7009    1.3163   -3.5448 C   0  0  0  0  0
    7.2609    1.4422   -2.2177 C   0  0  0  0  0
    9.2513    1.9713   -5.4427 C   0  0  0  0  0
   10.6352    1.8692   -5.7195 C   0  0  0  0  0
   11.1353    1.8239   -7.0252 C   0  0  0  0  0
   10.2640    1.8566   -8.1047 C   0  0  0  0  0
    8.8950    1.9441   -7.8751 C   0  0  0  0  0
    8.3872    2.0093   -6.5629 C   0  0  0  0  0
    6.9251    2.1982   -6.4385 C   0  0  0  0  0
    6.3380    2.9890   -5.7284 O   0  0  0  0  0
    6.2551    1.3456   -7.2375 O   0  0  0  0  0
    8.2502    5.3649    0.8036 C   0  0  0  0  0
    9.2483    4.6719    0.9365 O   0  0  0  0  0
    8.3362    6.6740    1.1146 O   0  0  0  0  0
    5.4154    7.1633    0.1168 C   0  0  0  0  0
    4.6006    7.4626   -1.1511 C   0  0  0  0  0
    4.6167    7.5949    1.3535 C   0  0  0  0  0
    6.5556    8.0230    0.0177 O   0  0  0  0  0
    1.9358   -0.6250    2.7719 H   0  0  0  0  0
    2.0564    1.0408    3.3633 H   0  0  0  0  0
    3.4718   -0.0287    3.4234 H   0  0  0  0  0
    2.0910    0.9399    0.8646 H   0  0  0  0  0
    3.4965   -0.1261    0.9218 H   0  0  0  0  0
    4.8146    1.6817    2.0671 H   0  0  0  0  0
    3.4112    2.7428    2.0036 H   0  0  0  0  0
    3.4100    2.5924   -0.5034 H   0  0  0  0  0
    4.8108    1.5457   -0.4545 H   0  0  0  0  0
    6.8697    1.5811    0.4371 H   0  0  0  0  0
    8.2427    2.5698    0.8195 H   0  0  0  0  0
    9.6815    3.5284   -1.0827 H   0  0  0  0  0
   10.3778    3.3900   -3.3905 H   0  0  0  0  0
    7.1394    0.6599   -4.2061 H   0  0  0  0  0
    6.3712    0.8946   -1.9201 H   0  0  0  0  0
   11.3539    1.8212   -4.9024 H   0  0  0  0  0
   12.2079    1.7634   -7.1930 H   0  0  0  0  0
   10.6467    1.8218   -9.1212 H   0  0  0  0  0
    8.2169    1.9829   -8.7261 H   0  0  0  0  0
    5.3137    1.5636   -7.0717 H   0  0  0  0  0
    9.2925    6.7780    1.3127 H   0  0  0  0  0
    5.1603    7.1666   -2.0470 H   0  0  0  0  0
    4.4076    8.5378   -1.2483 H   0  0  0  0  0
    3.6394    6.9384   -1.1629 H   0  0  0  0  0
    5.1968    7.4336    2.2693 H   0  0  0  0  0
    3.6777    7.0373    1.4466 H   0  0  0  0  0
    4.3793    8.6641    1.3161 H   0  0  0  0  0
    7.1820    7.7222    0.7024 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 26  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 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
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 18 48  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 53  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 30 55  1  0  0  0
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 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112414

>  <PubChem CID>
10765381

>  <Formula>
C25H28N2O5

>  <Molecular Weight>
436.508000

>  <IUPAC Name>
2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)C(C)(C)O

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C(=O)O)C(C)(C)O

>  <InChI Std. ID>
InChI=1S/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)

>  <InChI Key>
HLNVPCYKKCOJNW-UHFFFAOYSA-N

