
 CHEMBL3353516

 61 65  0  0  0  0  0  0  0  0999 V2000
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    4.9298    3.1882   -2.0616 C   0  0  0  0  0
    3.6409    6.2466   -0.1918 C   0  0  0  0  0
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    1.8938    4.8627    0.1090 O   0  0  0  0  0
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    3.6260   -2.7677   -3.1089 H   0  0  0  0  0
    2.2265   -2.7022   -8.2839 H   0  0  0  0  0
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   -1.6955   -4.0505   -7.1586 H   0  0  0  0  0
   -1.0601   -3.9737   -4.7761 H   0  0  0  0  0
    5.3585   -0.6514   -0.0353 H   0  0  0  0  0
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    5.9113    5.0940   -1.7388 H   0  0  0  0  0
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    4.2578    7.1326   -0.1471 H   0  0  0  0  0
    1.7308    6.7653    0.9064 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  5  1  0  0  0
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  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
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  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
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  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3353516

>  <PubChem CID>
70558275

>  <Formula>
C27H26N2O5S

>  <Molecular Weight>
490.574000

>  <IUPAC Name>
4-[1-benzofuran-6-ylmethyl-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]amino]butanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CO5

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CO5

>  <InChI Std. ID>
InChI=1S/C27H26N2O5S/c1-27(11-13-29(27)25(32)21-17-35-23-6-3-2-5-20(21)23)26(33)28(12-4-7-24(30)31)16-18-8-9-19-10-14-34-22(19)15-18/h2-3,5-6,8-10,14-15,17H,4,7,11-13,16H2,1H3,(H,30,31)

>  <InChI Key>
GMLZXIZFIGXRQK-UHFFFAOYSA-N

