
 CHEMBL300487

 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2155    7.4953    1.8909 C   0  0  0  0  0
    9.0463    6.2378    1.6888 C   0  0  0  0  0
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    9.6527    3.8344    3.6757 N   0  0  0  0  0
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    9.9802    4.7209    6.3297 C   0  0  0  0  0
    8.8701    8.3577    2.0520 H   0  0  0  0  0
    7.5630    7.3981    2.7647 H   0  0  0  0  0
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    9.6956    6.1117    2.5607 H   0  0  0  0  0
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    7.4757    4.8921    2.3380 H   0  0  0  0  0
    9.6723    3.8523    0.4572 H   0  0  0  0  0
    8.2506    2.9339    0.9607 H   0  0  0  0  0
   11.4598    0.5324    1.6351 H   0  0  0  0  0
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    8.1920   -2.3262   -0.6255 H   0  0  0  0  0
    6.2921   -0.4753    2.7827 H   0  0  0  0  0
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    6.0102   -2.8286   -0.1245 H   0  0  0  0  0
    3.0898   -3.4827    1.2921 H   0  0  0  0  0
    2.7001   -1.0800   -0.5412 H   0  0  0  0  0
    2.0350   -1.2781    1.0543 H   0  0  0  0  0
    0.7227   -3.7963    1.2905 H   0  0  0  0  0
   -1.3917   -4.6980    0.4103 H   0  0  0  0  0
   -2.3116   -3.8701   -1.7376 H   0  0  0  0  0
   -1.0896   -2.1354   -3.0209 H   0  0  0  0  0
    1.0328   -1.2254   -2.1689 H   0  0  0  0  0
    3.7427   -2.3039   -2.2248 H   0  0  0  0  0
    4.5135   -4.4136   -3.7256 H   0  0  0  0  0
    4.9463   -6.4521   -1.9963 H   0  0  0  0  0
    4.9718   -5.6238    2.5379 H   0  0  0  0  0
   11.8103   -0.4333    5.6611 H   0  0  0  0  0
   11.9800    2.2010    6.7491 H   0  0  0  0  0
   11.7137    3.7370    8.9423 H   0  0  0  0  0
   10.0247    5.7541    8.2603 H   0  0  0  0  0
    9.3277    5.2908    5.6804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  3  4  1  0  0  0
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  9 10  1  0  0  0
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 32 33  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 72  1  0  0  0
 39 40  1  0  0  0
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 42 43  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300487

>  <PubChem CID>
44293818

>  <Formula>
C33H33N5O5

>  <Molecular Weight>
579.657000

>  <IUPAC Name>
2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-pyrrol-1-ylimidazole-4-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC=C4C(=O)O)C(=O)O)N5C=CC=C5

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC=C4C(=O)O)C(=O)O)N5C=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H33N5O5/c1-2-3-13-28-35-30(36-18-7-8-19-36)29(33(42)43)38(28)22-24-14-16-25(17-15-24)34-31(39)27(21-23-10-5-4-6-11-23)37-20-9-12-26(37)32(40)41/h4-12,14-20,27H,2-3,13,21-22H2,1H3,(H,34,39)(H,40,41)(H,42,43)/t27-/m0/s1

>  <InChI Key>
GLOSNRHUTKBLFC-MHZLTWQESA-N

