
 CHEMBL331632

 82 86  0  0  0  0  0  0  0  0999 V2000
    5.0487    2.9588    3.3758 C   0  0  0  0  0
    4.0195    1.8477    3.2320 C   0  0  0  0  0
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    0.2306    2.6261   -2.2548 Cl  0  0  0  0  0
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    5.7748    2.9425    2.5573 H   0  0  0  0  0
    3.3503    1.8554    4.1000 H   0  0  0  0  0
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    2.4735   -7.1914    1.6820 H   0  0  0  0  0
    2.6846   -8.4698   -0.4320 H   0  0  0  0  0
    3.5130   -7.3640   -2.4568 H   0  0  0  0  0
    4.7802   -6.1754   -4.7376 H   0  0  0  0  0
    9.1824   -6.8693   -3.6482 H   0  0  0  0  0
   10.1711   -6.6348   -2.2046 H   0  0  0  0  0
    9.0978   -5.3406   -2.7873 H   0  0  0  0  0
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    8.1492   -5.2923   -0.3733 H   0  0  0  0  0
    9.1511   -6.6829    0.1026 H   0  0  0  0  0
    7.2170   -8.8500   -1.0939 H   0  0  0  0  0
    8.9889   -8.8581   -1.2458 H   0  0  0  0  0
    7.9628   -8.9539   -2.6793 H   0  0  0  0  0
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  1  2  1  0  0  0
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  5 34  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL331632

>  <PubChem CID>
10078475

>  <Formula>
C35H33ClFN5O6S

>  <Molecular Weight>
706.186000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)C5=CC=CC=C5)Cl

>  <Isomeric SMILES>
CCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)C5=CC=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C35H33ClFN5O6S/c1-5-31-39-42(29-20-25(17-18-27(29)36)38-32(43)22-11-7-6-8-12-22)34(45)41(31)21-24-16-15-23(19-28(24)37)26-13-9-10-14-30(26)49(46,47)40-33(44)48-35(2,3)4/h6-20H,5,21H2,1-4H3,(H,38,43)(H,40,44)

>  <InChI Key>
CXWWEEPXHXDTJM-UHFFFAOYSA-N

