
 CHEMBL316482

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.7344    6.5176   -1.2495 C   0  0  0  0  0
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    2.6576    6.6926   -1.3424 H   0  0  0  0  0
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    6.0412   -6.0613    2.0977 H   0  0  0  0  0
    4.6593   -7.0474    0.2899 H   0  0  0  0  0
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    3.7349   -4.1653   -4.1653 H   0  0  0  0  0
    8.4058   -6.4575   -3.6003 H   0  0  0  0  0
    7.2549   -6.9734   -4.8331 H   0  0  0  0  0
    5.7745   -7.8944   -2.9522 H   0  0  0  0  0
    6.9953   -7.4084   -1.7962 H   0  0  0  0  0
    8.6530   -8.9492   -2.8762 H   0  0  0  0  0
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    7.2048   -9.8312   -1.0288 H   0  0  0  0  0
    7.5893  -11.0852   -2.2200 H   0  0  0  0  0
    5.9900  -10.3230   -2.2242 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL316482

>  <PubChem CID>
9960852

>  <Formula>
C31H33F3N4O5S

>  <Molecular Weight>
630.683000

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

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCCC)C4=CC=CC=C4C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCCC)C4=CC=CC=C4C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H33F3N4O5S/c1-3-5-15-28-35-38(26-13-9-8-12-25(26)31(32,33)34)30(40)37(28)21-22-16-18-23(19-17-22)24-11-7-10-14-27(24)44(41,42)36-29(39)43-20-6-4-2/h7-14,16-19H,3-6,15,20-21H2,1-2H3,(H,36,39)

>  <InChI Key>
BCSNTIJHQVSLMI-UHFFFAOYSA-N

