
 CHEMBL316904

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.8393    2.5800    6.5107 C   0  0  0  0  0
    4.9893    1.6758    6.0943 C   0  0  0  0  0
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    7.8571   -0.5016    7.8904 F   0  0  0  0  0
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    3.8377    2.7171    7.5964 H   0  0  0  0  0
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    4.0811    1.3085    4.1777 H   0  0  0  0  0
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    6.9617    2.7280   -0.0938 H   0  0  0  0  0
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    8.4716   -4.1573   -3.5406 H   0  0  0  0  0
    6.3184   -4.3233   -4.7597 H   0  0  0  0  0
    4.5083   -2.7873   -4.2526 H   0  0  0  0  0
    2.1806   -1.5696   -2.9872 H   0  0  0  0  0
    2.7017   -0.6315   -7.4013 H   0  0  0  0  0
    0.8956   -1.4979   -8.8361 H   0  0  0  0  0
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   -1.3769   -2.5710   -3.0872 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL316904

>  <PubChem CID>
10078132

>  <Formula>
C34H31F3N4O5S

>  <Molecular Weight>
664.700000

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

>  <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)C4=CC=CC=C4OC)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4OC)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H31F3N4O5S/c1-3-4-17-31-38-41(28-14-8-7-13-27(28)34(35,36)37)33(43)40(31)22-23-18-20-24(21-19-23)25-11-6-10-16-30(25)47(44,45)39-32(42)26-12-5-9-15-29(26)46-2/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,39,42)

>  <InChI Key>
AZFWKIXDPPZMAV-UHFFFAOYSA-N

