
 CHEMBL321313

 84 87  0  0  0  0  0  0  0  0999 V2000
    3.9165    6.5505   -1.7298 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL321313

>  <PubChem CID>
10417195

>  <Formula>
C33H37ClFN5O6S

>  <Molecular Weight>
686.196000

>  <IUPAC Name>
ethyl N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=C(C=CC(=C3)CCC)S(=O)(=O)NC(=O)OCC)F)C4=C(C=CC(=C4)NC(=O)C)Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=C(C=CC(=C3)CCC)S(=O)(=O)NC(=O)OCC)F)C4=C(C=CC(=C4)NC(=O)C)Cl

>  <InChI Std. ID>
InChI=1S/C33H37ClFN5O6S/c1-5-8-10-31-37-40(29-19-25(36-21(4)41)14-15-27(29)34)33(43)39(31)20-24-13-12-23(18-28(24)35)26-17-22(9-6-2)11-16-30(26)47(44,45)38-32(42)46-7-3/h11-19H,5-10,20H2,1-4H3,(H,36,41)(H,38,42)

>  <InChI Key>
AVPYNETYRCMACW-UHFFFAOYSA-N

