
 CHEMBL316273

 77 81  0  0  0  0  0  0  0  0999 V2000
    8.3099    2.3335    7.9484 C   0  0  0  0  0
    7.6968    2.4135    6.5603 C   0  0  0  0  0
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   10.4958    2.3310    3.2411 N   0  0  0  0  0
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   10.1043    2.5814    1.0198 C   0  0  0  0  0
   10.2193    2.7135   -0.1903 O   0  0  0  0  0
    8.9064    2.5732    1.7051 N   0  0  0  0  0
    7.6082    2.6534    1.0605 C   0  0  0  0  0
    7.0872    1.2884    0.6737 C   0  0  0  0  0
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    6.6590   -1.1103   -4.9261 C   0  0  0  0  0
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    5.0549   -0.8957   -6.7264 C   0  0  0  0  0
    5.2755   -0.5398   -5.2642 C   0  0  0  0  0
   12.5111    2.3736    1.9079 C   0  0  0  0  0
   13.0801    2.4053    0.6173 C   0  0  0  0  0
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   15.3089    2.1179    1.4764 C   0  0  0  0  0
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   12.9947    2.2718    4.4762 C   0  0  0  0  0
   12.5487    1.0611    4.9169 F   0  0  0  0  0
   14.0698    2.5523    5.2885 F   0  0  0  0  0
   12.0797    3.2078    4.8503 F   0  0  0  0  0
    7.5260    2.3342    8.7115 H   0  0  0  0  0
    8.9692    3.1874    8.1339 H   0  0  0  0  0
    8.8967    1.4162    8.0627 H   0  0  0  0  0
    7.0900    3.3231    6.4816 H   0  0  0  0  0
    7.0246    1.5602    6.4126 H   0  0  0  0  0
    9.4099    1.5247    5.5978 H   0  0  0  0  0
    9.4353    3.2868    5.6253 H   0  0  0  0  0
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    7.5512    1.5601    3.9594 H   0  0  0  0  0
    7.6924    3.2837    0.1661 H   0  0  0  0  0
    6.8935    3.1434    1.7301 H   0  0  0  0  0
    7.8263    1.3724   -1.3521 H   0  0  0  0  0
    6.9243   -0.7684   -1.9914 H   0  0  0  0  0
    5.5443   -1.4136    2.0259 H   0  0  0  0  0
    6.1694    0.8426    2.5812 H   0  0  0  0  0
    3.8667   -2.3056    0.8025 H   0  0  0  0  0
    2.8583   -4.4999    0.5837 H   0  0  0  0  0
    3.9551   -6.2563   -0.7848 H   0  0  0  0  0
    6.0578   -5.7701   -1.9257 H   0  0  0  0  0
    8.4290   -1.8597   -3.2205 H   0  0  0  0  0
    7.2069   -0.3558   -4.3475 H   0  0  0  0  0
    7.4938   -2.4351   -6.4514 H   0  0  0  0  0
    8.3490   -0.8990   -6.2931 H   0  0  0  0  0
    6.6892    0.2986   -7.4726 H   0  0  0  0  0
    6.5358   -1.2676   -8.2889 H   0  0  0  0  0
    4.3279   -0.2365   -7.2094 H   0  0  0  0  0
    4.6992   -1.9283   -6.8166 H   0  0  0  0  0
    5.3000    0.5530   -5.1604 H   0  0  0  0  0
    4.4685   -0.9092   -4.6244 H   0  0  0  0  0
   12.4635    2.5111   -0.2706 H   0  0  0  0  0
   14.8486    2.3070   -0.6112 H   0  0  0  0  0
   16.3776    1.9989    1.3193 H   0  0  0  0  0
   15.4749    1.9783    3.5968 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  7 35  1  0  0  0
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  8  9  2  0  0  0
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 35 36  2  0  0  0
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 41 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316273

>  <PubChem CID>
10054708

>  <Formula>
C32H33F3N4O4S

>  <Molecular Weight>
626.695000

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

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4CCCC4)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)C4CCCC4)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H33F3N4O4S/c1-2-3-16-29-36-39(27-14-8-7-13-26(27)32(33,34)35)31(41)38(29)21-22-17-19-23(20-18-22)25-12-6-9-15-28(25)44(42,43)37-30(40)24-10-4-5-11-24/h6-9,12-15,17-20,24H,2-5,10-11,16,21H2,1H3,(H,37,40)

>  <InChI Key>
BPMHTBBVCZRJAP-UHFFFAOYSA-N

