
 CHEMBL331455

 84 87  0  0  0  0  0  0  0  0999 V2000
    2.1635    0.5809    2.5963 C   0  0  0  0  0
    2.9063    0.9090    1.3104 C   0  0  0  0  0
    3.7966    2.1361    1.4859 C   0  0  0  0  0
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    8.0134    2.0453   -0.4752 C   0  0  0  0  0
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    7.8821    4.2093   -1.4616 F   0  0  0  0  0
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    6.6686    8.1892    0.6650 C   0  0  0  0  0
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    4.3844    7.5325    0.2131 C   0  0  0  0  0
    2.6759    9.2380   -0.4011 N   0  0  0  0  0
    1.5400    8.5994   -0.7982 C   0  0  0  0  0
    0.5716    9.3100   -1.0853 O   0  0  0  0  0
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    8.8392    9.1952    0.7745 F   0  0  0  0  0
    8.4216    7.6436    2.2066 F   0  0  0  0  0
    8.7596    7.1642    0.0727 F   0  0  0  0  0
    1.5428   -0.3100    2.4603 H   0  0  0  0  0
    1.5104    1.4080    2.8933 H   0  0  0  0  0
    2.8637    0.3864    3.4151 H   0  0  0  0  0
    2.1791    1.0857    0.5094 H   0  0  0  0  0
    3.5149    0.0470    1.0145 H   0  0  0  0  0
    4.5185    1.9586    2.2928 H   0  0  0  0  0
    3.1840    2.9910    1.8009 H   0  0  0  0  0
    3.8254    2.7104   -0.6048 H   0  0  0  0  0
    5.1562    1.6477   -0.1306 H   0  0  0  0  0
    7.0449    1.7186    1.4078 H   0  0  0  0  0
    8.4555    2.7966    1.4739 H   0  0  0  0  0
    8.6367    3.1608   -3.6275 H   0  0  0  0  0
    9.0417   -0.8255   -2.0205 H   0  0  0  0  0
    8.2794   -0.0100    0.1644 H   0  0  0  0  0
    7.6331   -0.7317   -4.5031 H   0  0  0  0  0
    8.0892   -1.3935   -6.8260 H   0  0  0  0  0
    9.9666   -0.3646   -8.0764 H   0  0  0  0  0
   11.4537    1.2460   -6.9648 H   0  0  0  0  0
   13.4543    2.7145   -5.4727 H   0  0  0  0  0
   14.6695   -1.6511   -5.2532 H   0  0  0  0  0
   12.2241   -2.6764   -3.7193 H   0  0  0  0  0
   13.8225   -2.3701   -3.0544 H   0  0  0  0  0
   13.6012   -3.6802   -4.2354 H   0  0  0  0  0
   11.7922   -2.1941   -6.1994 H   0  0  0  0  0
   13.2423   -3.0655   -6.7346 H   0  0  0  0  0
   13.0043   -1.3568   -7.1588 H   0  0  0  0  0
    6.9336   10.3527    0.5910 H   0  0  0  0  0
    4.6469   10.8906    0.0113 H   0  0  0  0  0
    3.6566    6.7395    0.1544 H   0  0  0  0  0
    2.5284   10.2404   -0.4608 H   0  0  0  0  0
    2.3070    6.6519   -1.3216 H   0  0  0  0  0
    0.6198    6.8863   -1.6329 H   0  0  0  0  0
    1.6999    6.7510    1.2388 H   0  0  0  0  0
    0.9681    5.3963    0.3560 H   0  0  0  0  0
    0.0161    6.8412    0.7362 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  1  0  0  0
  4 57  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
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  7 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL331455

>  <PubChem CID>
10009984

>  <Formula>
C33H35F4N5O6S

>  <Molecular Weight>
705.726000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C33H35F4N5O6S/c1-5-7-12-29-39-42(27-18-23(38-30(43)6-2)15-16-25(27)33(35,36)37)32(45)41(29)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)49(46,47)40-31(44)48-20(3)4/h8-11,13-18,20H,5-7,12,19H2,1-4H3,(H,38,43)(H,40,44)

>  <InChI Key>
FLXDMWLJSWWEJF-UHFFFAOYSA-N

