
 CHEMBL327569

 74 79  0  0  0  0  0  0  0  0999 V2000
    2.9061    5.7645   -1.6429 C   0  0  0  0  0
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    3.5303    4.4202   -3.1946 H   0  0  0  0  0
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    8.5666   -2.0478   -0.7104 H   0  0  0  0  0
    4.4796   -1.5716    0.5704 H   0  0  0  0  0
    4.8242    0.8375    0.7861 H   0  0  0  0  0
    7.4790   -3.7912    1.6002 H   0  0  0  0  0
    7.2653   -6.2428    1.5658 H   0  0  0  0  0
    5.9806   -7.3592   -0.2394 H   0  0  0  0  0
    4.9067   -6.0329   -1.9943 H   0  0  0  0  0
    4.3338   -3.8459   -4.5133 H   0  0  0  0  0
    0.2894   -6.6848   -1.0397 H   0  0  0  0  0
   -2.1012   -6.2551   -1.6277 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL327569

>  <PubChem CID>
10349256

>  <Formula>
C33H28F3N5O4S

>  <Molecular Weight>
647.673000

>  <IUPAC Name>
N-(1,3-benzoxazol-2-yl)-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC4=NC5=CC=CC=C5O4)C6=CC=CC=C6C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC4=NC5=CC=CC=C5O4)C6=CC=CC=C6C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H28F3N5O4S/c1-2-3-16-30-38-41(27-13-7-5-11-25(27)33(34,35)36)32(42)40(30)21-22-17-19-23(20-18-22)24-10-4-9-15-29(24)46(43,44)39-31-37-26-12-6-8-14-28(26)45-31/h4-15,17-20H,2-3,16,21H2,1H3,(H,37,39)

>  <InChI Key>
BXRKFZIBTDBIGD-UHFFFAOYSA-N

