
 CHEMBL3765266

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.7148    7.4536    5.1697 C   0  0  0  0  0
    5.6896    7.3258    4.0733 C   0  0  0  0  0
    6.6455    6.4447    3.8977 N   0  0  0  0  0
    7.1680    6.8126    2.6745 C   0  0  0  0  0
    6.5706    7.8845    2.1270 N   0  0  0  0  0
    5.5892    8.2280    3.0566 O   0  0  0  0  0
    8.2544    6.0741    2.0417 C   0  0  0  0  0
    9.0425    5.1934    2.7930 C   0  0  0  0  0
   10.0860    4.4745    2.1938 C   0  0  0  0  0
   10.3435    4.5926    0.8218 C   0  0  0  0  0
    9.5629    5.4897    0.0782 C   0  0  0  0  0
    8.5327    6.2236    0.6780 C   0  0  0  0  0
   11.4217    3.8635    0.1447 C   0  0  0  0  0
   12.0976    4.3272   -0.8958 N   0  0  0  0  0
   13.0565    3.4126   -1.2492 N   0  0  0  0  0
   12.9418    2.3928   -0.4365 C   0  0  0  0  0
   11.8933    2.5941    0.4192 N   0  0  0  0  0
   11.3444    1.6364    1.3457 C   0  0  0  0  0
   13.9726    1.0075   -0.3908 S   0  0  0  0  0
   14.5324    0.9394   -2.1246 C   0  0  0  0  0
   15.6324   -0.1069   -2.3347 C   0  0  0  0  0
   15.1914   -1.5416   -2.0041 C   0  0  0  0  0
   16.1864   -2.5662   -2.3676 N   0  0  0  0  0
   17.4715   -2.4450   -1.6409 C   0  0  0  0  0
   17.3921   -2.8334   -0.1556 C   0  0  0  0  0
   16.9073   -4.1719    0.0057 O   0  0  0  0  0
   15.6114   -4.3224   -0.5997 C   0  0  0  0  0
   15.6551   -3.9334   -2.1061 C   0  0  0  0  0
   15.1564   -5.7517   -0.3756 C   0  0  0  0  0
   15.9066   -6.8372   -0.8506 C   0  0  0  0  0
   15.4826   -8.1505   -0.6296 C   0  0  0  0  0
   14.3019   -8.4078    0.0804 C   0  0  0  0  0
   13.5546   -7.3242    0.5632 C   0  0  0  0  0
   13.9766   -6.0114    0.3371 C   0  0  0  0  0
   13.8355   -9.8182    0.3413 C   0  0  0  0  0
   13.7686  -10.1079    1.6709 F   0  0  0  0  0
   12.5875  -10.0529   -0.1529 F   0  0  0  0  0
   14.6379  -10.7723   -0.2082 F   0  0  0  0  0
    4.4442    8.5007    5.3377 H   0  0  0  0  0
    5.1279    7.0542    6.0996 H   0  0  0  0  0
    3.8040    6.8963    4.9305 H   0  0  0  0  0
    8.8598    5.0730    3.8598 H   0  0  0  0  0
   10.6996    3.8442    2.8305 H   0  0  0  0  0
    9.7579    5.6288   -0.9852 H   0  0  0  0  0
    7.9500    6.9089    0.0645 H   0  0  0  0  0
   10.2659    1.7860    1.4342 H   0  0  0  0  0
   11.8367    1.7692    2.3115 H   0  0  0  0  0
   11.5061    0.6210    0.9780 H   0  0  0  0  0
   14.9251    1.9187   -2.4170 H   0  0  0  0  0
   13.6723    0.7158   -2.7656 H   0  0  0  0  0
   16.5022    0.1803   -1.7331 H   0  0  0  0  0
   15.9475   -0.0621   -3.3856 H   0  0  0  0  0
   14.2735   -1.7415   -2.5718 H   0  0  0  0  0
   14.9290   -1.6149   -0.9456 H   0  0  0  0  0
   17.9019   -1.4449   -1.7489 H   0  0  0  0  0
   18.1833   -3.1216   -2.1324 H   0  0  0  0  0
   18.3920   -2.7937    0.2873 H   0  0  0  0  0
   16.7563   -2.1452    0.4126 H   0  0  0  0  0
   14.9205   -3.6553   -0.0686 H   0  0  0  0  0
   16.3111   -4.6301   -2.6450 H   0  0  0  0  0
   14.6638   -4.0497   -2.5614 H   0  0  0  0  0
   16.8402   -6.6636   -1.3827 H   0  0  0  0  0
   16.0881   -8.9730   -1.0079 H   0  0  0  0  0
   12.6398   -7.5003    1.1271 H   0  0  0  0  0
   13.3809   -5.1918    0.7347 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
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 20 50  1  0  0  0
 21 22  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
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 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
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 34 65  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3765266

>  <PubChem CID>
127040382

>  <Formula>
C26H27F3N6O2S

>  <Molecular Weight>
544.597000

>  <IUPAC Name>
4-[3-[[4-methyl-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NC(=NO1)C2=CC=C(C=C2)C3=NN=C(N3C)SCCCN4CCOC(C4)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=NO1)C2=CC=C(C=C2)C3=NN=C(N3C)SCCCN4CCOC(C4)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H27F3N6O2S/c1-17-30-23(33-37-17)19-4-6-20(7-5-19)24-31-32-25(34(24)2)38-15-3-12-35-13-14-36-22(16-35)18-8-10-21(11-9-18)26(27,28)29/h4-11,22H,3,12-16H2,1-2H3

>  <InChI Key>
CRCNNTYVVVULMG-UHFFFAOYSA-N

