
 CHEMBL3658331

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.1248    5.0644    4.2037 C   0  0  0  0  0
    4.6283    4.0932    3.1940 C   0  0  0  0  0
    3.9199    3.5418    2.1380 C   0  0  0  0  0
    4.9512    2.4920    1.2614 S   0  0  0  0  0
    6.2590    2.8385    2.3208 C   0  0  0  0  0
    5.9553    3.6911    3.2800 N   0  0  0  0  0
    7.5961    2.2331    2.1393 C   0  0  0  0  0
    7.8811    1.2626    1.1642 C   0  0  0  0  0
    9.1671    0.7233    1.0306 C   0  0  0  0  0
   10.2071    1.1385    1.8706 C   0  0  0  0  0
    9.9331    2.1032    2.8487 C   0  0  0  0  0
    8.6465    2.6395    2.9791 C   0  0  0  0  0
   11.5974    0.5666    1.7365 C   0  0  0  0  0
   12.5295    1.5215    1.4653 F   0  0  0  0  0
   12.0174   -0.0553    2.8726 F   0  0  0  0  0
   11.7118   -0.3578    0.7419 F   0  0  0  0  0
    2.5227    3.7618    1.7672 C   0  0  0  0  0
    1.7509    4.3599    2.5179 O   0  0  0  0  0
    2.0845    3.2395    0.4012 C   0  0  0  0  0
    0.3696    3.6755   -0.0277 S   0  0  0  0  0
    0.3575    3.1226   -1.7212 C   0  0  0  0  0
    1.3297    2.2704   -2.1144 N   0  0  0  0  0
    1.3292    1.8804   -3.4135 C   0  0  0  0  0
    0.4122    2.3232   -4.3579 C   0  0  0  0  0
   -0.6000    3.1812   -3.9252 C   0  0  0  0  0
   -0.6278    3.5835   -2.5867 C   0  0  0  0  0
    0.5615    1.8479   -5.7549 C   0  0  0  0  0
    1.0966    0.7612   -5.9272 O   0  0  0  0  0
    0.1166    2.7136   -6.7372 N   0  0  0  0  0
    0.1745    2.5161   -8.1354 C   0  0  0  0  0
    0.6768    1.3614   -8.7421 C   0  0  0  0  0
    0.7063    1.2470  -10.1366 C   0  0  0  0  0
    0.2285    2.2863  -10.9224 C   0  0  0  0  0
   -0.2779    3.4403  -10.3407 C   0  0  0  0  0
   -0.3044    3.5550   -8.9467 C   0  0  0  0  0
    0.2554    2.1755  -12.2568 F   0  0  0  0  0
    4.9236    5.3631    4.8898 H   0  0  0  0  0
    3.3189    4.6212    4.7967 H   0  0  0  0  0
    3.7486    5.9679    3.7136 H   0  0  0  0  0
    7.1130    0.8988    0.4859 H   0  0  0  0  0
    9.3480   -0.0273    0.2615 H   0  0  0  0  0
   10.7219    2.4446    3.5182 H   0  0  0  0  0
    8.4655    3.3887    3.7502 H   0  0  0  0  0
    2.1746    2.1490    0.3954 H   0  0  0  0  0
    2.7430    3.6857   -0.3521 H   0  0  0  0  0
    2.1249    1.1885   -3.6817 H   0  0  0  0  0
   -1.3821    3.5258   -4.5943 H   0  0  0  0  0
   -1.4069    4.2526   -2.2332 H   0  0  0  0  0
   -0.2309    3.6172   -6.4447 H   0  0  0  0  0
    1.0591    0.5268   -8.1633 H   0  0  0  0  0
    1.1000    0.3516  -10.6078 H   0  0  0  0  0
   -0.6479    4.2413  -10.9728 H   0  0  0  0  0
   -0.7031    4.4678   -8.5126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 50  1  0  0  0
 32 33  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3658331

>  <PubChem CID>
91937324

>  <Formula>
C25H17F4N3O2S2

>  <Molecular Weight>
531.544000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyridine-3-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H17F4N3O2S2/c1-14-22(36-24(31-14)15-2-5-17(6-3-15)25(27,28)29)20(33)13-35-21-11-4-16(12-30-21)23(34)32-19-9-7-18(26)8-10-19/h2-12H,13H2,1H3,(H,32,34)

>  <InChI Key>
BDDODTYDGUNSBW-UHFFFAOYSA-N

