
 CHEMBL3658280

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.6983   -1.3710   -3.0274 C   0  0  0  0  0
    3.0641   -0.8931   -1.7007 C   0  0  0  0  0
    1.5327   -1.0737   -1.8760 C   0  0  0  0  0
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    4.2442    3.2209   -0.8059 C   0  0  0  0  0
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    4.8481    0.9471   -1.2446 C   0  0  0  0  0
    5.7767   -0.0535   -1.3096 O   0  0  0  0  0
    6.7483    2.7254   -0.8872 C   0  0  0  0  0
    7.7045    1.9697   -1.8415 C   0  0  0  0  0
    6.9418    4.2273   -1.2357 C   0  0  0  0  0
    7.2144    2.5198    0.5682 C   0  0  0  0  0
    1.8853    3.9666   -0.6807 C   0  0  0  0  0
    2.1964    4.8974    0.0631 O   0  0  0  0  0
    0.5392    3.9052   -1.3817 C   0  0  0  0  0
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    1.6104    5.2126   -3.5130 C   0  0  0  0  0
    1.6501    4.0444   -4.1938 N   0  0  0  0  0
    2.6596    3.8801   -5.0852 C   0  0  0  0  0
    3.6684    4.8079   -5.3033 C   0  0  0  0  0
    3.5972    6.0053   -4.5861 C   0  0  0  0  0
    2.5531    6.2157   -3.6842 C   0  0  0  0  0
    4.7716    4.6078   -6.2840 C   0  0  0  0  0
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    5.0565    3.2972   -6.6331 N   0  0  0  0  0
    6.0120    2.8529   -7.5746 C   0  0  0  0  0
    6.8942    3.6954   -8.2576 C   0  0  0  0  0
    7.8052    3.1699   -9.1799 C   0  0  0  0  0
    7.8276    1.8035   -9.4244 C   0  0  0  0  0
    6.9601    0.9491   -8.7590 C   0  0  0  0  0
    6.0575    1.4731   -7.8300 C   0  0  0  0  0
    8.6957    1.3031  -10.3131 F   0  0  0  0  0
    4.7886   -1.4355   -2.9835 H   0  0  0  0  0
    3.4421   -0.6938   -3.8507 H   0  0  0  0  0
    3.3404   -2.3721   -3.2970 H   0  0  0  0  0
    1.1427   -0.4503   -2.6892 H   0  0  0  0  0
    0.9875   -0.8262   -0.9577 H   0  0  0  0  0
    1.2820   -2.1134   -2.1207 H   0  0  0  0  0
    4.5600   -1.9116   -0.4240 H   0  0  0  0  0
    3.1110   -2.8540   -0.7214 H   0  0  0  0  0
    3.0613   -1.4912    0.4072 H   0  0  0  0  0
    1.4667    1.3279   -1.2572 H   0  0  0  0  0
    4.4802    4.2538   -0.5576 H   0  0  0  0  0
    6.3304    0.0255   -0.5147 H   0  0  0  0  0
    7.9039    0.9429   -1.5244 H   0  0  0  0  0
    8.6896    2.4512   -1.8789 H   0  0  0  0  0
    7.3096    1.9457   -2.8633 H   0  0  0  0  0
    6.4737    4.8916   -0.5012 H   0  0  0  0  0
    6.5293    4.4615   -2.2243 H   0  0  0  0  0
    8.0042    4.4995   -1.2477 H   0  0  0  0  0
    6.5984    3.0967    1.2686 H   0  0  0  0  0
    8.2538    2.8410    0.6999 H   0  0  0  0  0
    7.1535    1.4698    0.8730 H   0  0  0  0  0
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    0.4380    3.0426   -2.0417 H   0  0  0  0  0
    2.5911    2.9517   -5.6415 H   0  0  0  0  0
    4.3479    6.7808   -4.7302 H   0  0  0  0  0
    2.4929    7.1426   -3.1224 H   0  0  0  0  0
    4.5591    2.5562   -6.1608 H   0  0  0  0  0
    6.9075    4.7678   -8.0915 H   0  0  0  0  0
    8.4942    3.8229   -9.7059 H   0  0  0  0  0
    6.9895   -0.1149   -8.9668 H   0  0  0  0  0
    5.3832    0.7875   -7.3218 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
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  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
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 31 32  2  0  0  0
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 33 34  2  0  0  0
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 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658280

>  <PubChem CID>
91937273

>  <Formula>
C28H31FN2O3S

>  <Molecular Weight>
494.625000

>  <IUPAC Name>
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C28H31FN2O3S/c1-27(2,3)21-13-18(14-22(25(21)33)28(4,5)6)23(32)16-35-24-12-7-17(15-30-24)26(34)31-20-10-8-19(29)9-11-20/h7-15,33H,16H2,1-6H3,(H,31,34)

>  <InChI Key>
BSXTUGSGUSTNOK-UHFFFAOYSA-N

