
 CHEMBL98453

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.6077    1.4981    4.6166 C   0  0  0  0  0
    1.9613    1.2995    3.1501 C   0  0  0  0  0
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    4.5515    0.9205   -7.5867 C   0  0  0  0  0
    5.6498    0.5480   -6.8510 C   0  0  0  0  0
    3.9076    2.6768   -7.6709 Br  0  0  0  0  0
    4.8755   -3.2748   -8.2721 Br  0  0  0  0  0
    5.3427    6.3142   -0.0928 C   0  0  0  0  0
    6.4745    7.0427    0.3191 C   0  0  0  0  0
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    5.4839    9.1270   -0.3693 C   0  0  0  0  0
    4.3686    8.4246   -0.8189 C   0  0  0  0  0
    4.2874    7.0150   -0.7119 C   0  0  0  0  0
    3.0779    6.3461   -1.3247 C   0  0  0  0  0
    2.0604    6.1438   -0.4425 F   0  0  0  0  0
    2.5237    7.1189   -2.3190 F   0  0  0  0  0
    3.3237    5.1562   -1.9442 F   0  0  0  0  0
    0.8387    0.7813    4.9219 H   0  0  0  0  0
    1.2204    2.5066    4.7944 H   0  0  0  0  0
    2.4837    1.3488    5.2558 H   0  0  0  0  0
    1.0563    1.4224    2.5442 H   0  0  0  0  0
    2.3158    0.2732    3.0020 H   0  0  0  0  0
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    2.4837    2.2390    0.5955 H   0  0  0  0  0
    3.7481    1.0858    1.0377 H   0  0  0  0  0
    5.8968    1.3111    2.2042 H   0  0  0  0  0
    7.4369    2.0438    1.7222 H   0  0  0  0  0
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    7.7413   -2.6251    0.3788 H   0  0  0  0  0
    6.6124   -0.1548   -2.9664 H   0  0  0  0  0
    6.2672    1.7153   -1.4656 H   0  0  0  0  0
    6.2927   -3.9907   -0.9528 H   0  0  0  0  0
    6.6840   -6.1208   -2.0641 H   0  0  0  0  0
    8.0767   -6.2279   -4.1176 H   0  0  0  0  0
    9.0204   -4.1789   -5.0526 H   0  0  0  0  0
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    7.3179    6.5509    0.7991 H   0  0  0  0  0
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    5.5273   10.2088   -0.4631 H   0  0  0  0  0
    3.5534    8.9855   -1.2783 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98453

>  <PubChem CID>
10350378

>  <Formula>
C31H25Br2F3N4O4S2

>  <Molecular Weight>
798.488000

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

>  <XlogP>
8.6

>  <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=C(SC(=C4)Br)Br)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=C(SC(=C4)Br)Br)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H25Br2F3N4O4S2/c1-2-3-12-27-37-40(24-10-6-5-9-23(24)31(34,35)36)30(42)39(27)18-19-13-15-20(16-14-19)21-8-4-7-11-25(21)46(43,44)38-29(41)22-17-26(32)45-28(22)33/h4-11,13-17H,2-3,12,18H2,1H3,(H,38,41)

>  <InChI Key>
CQHRAIJPPWOOSU-UHFFFAOYSA-N

