
 CHEMBL2153585

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0792    3.7748   -1.7507 C   0  0  0  0  0
   -0.1690    3.7658   -2.3522 C   0  0  0  0  0
   -1.1101    2.7987   -1.9704 C   0  0  0  0  0
   -0.7626    1.8486   -0.9906 C   0  0  0  0  0
    0.4455    1.8647   -0.4218 N   0  0  0  0  0
    1.3339    2.8112   -0.7964 C   0  0  0  0  0
   -1.6352    0.9168   -0.5985 N   0  0  0  0  0
   -2.8802    0.8922   -1.1333 C   0  0  0  0  0
   -3.2956    1.8026   -2.0953 C   0  0  0  0  0
   -2.3925    2.7614   -2.5292 C   0  0  0  0  0
   -3.8362   -0.1319   -0.5721 C   0  0  0  0  0
   -4.4120   -1.0862   -1.6279 C   0  0  0  0  0
   -5.4947   -2.0021   -1.0499 C   0  0  0  0  0
   -6.7578   -1.2435   -0.6833 C   0  0  0  0  0
   -6.9362   -0.0571   -0.9405 O   0  0  0  0  0
   -7.6964   -2.0025   -0.0276 N   0  0  0  0  0
   -8.9583   -1.3998    0.3505 C   0  0  0  0  0
   -9.8403   -2.4018    1.0145 C   0  0  0  0  0
   -9.9491   -3.6671    0.6642 N   0  0  0  0  0
  -10.8934   -4.3339    1.4173 N   0  0  0  0  0
  -11.4544   -3.5665    2.3331 C   0  0  0  0  0
  -10.8643   -1.9478    2.3154 S   0  0  0  0  0
  -12.5258   -3.9970    3.2442 C   0  0  0  0  0
  -13.3981   -5.0246    2.8366 C   0  0  0  0  0
  -14.4449   -5.4690    3.6642 C   0  0  0  0  0
  -14.6010   -4.8810    4.9147 C   0  0  0  0  0
  -13.7464   -3.8731    5.3474 C   0  0  0  0  0
  -12.7128   -3.4323    4.5166 C   0  0  0  0  0
  -15.5862   -5.2839    5.7273 F   0  0  0  0  0
  -15.3940   -6.5491    3.2407 C   0  0  0  0  0
  -15.3582   -7.6371    4.0573 F   0  0  0  0  0
  -16.6900   -6.1327    3.2134 F   0  0  0  0  0
  -15.1382   -7.0231    1.9878 F   0  0  0  0  0
    1.8290    4.5118   -2.0140 H   0  0  0  0  0
   -0.4088    4.5107   -3.1060 H   0  0  0  0  0
    2.2912    2.7687   -0.2842 H   0  0  0  0  0
   -4.3066    1.7811   -2.4903 H   0  0  0  0  0
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   -4.6289    0.4142   -0.0493 H   0  0  0  0  0
   -3.3193   -0.7249    0.1933 H   0  0  0  0  0
   -3.6000   -1.7027   -2.0334 H   0  0  0  0  0
   -4.8285   -0.5277   -2.4746 H   0  0  0  0  0
   -5.1178   -2.5262   -0.1645 H   0  0  0  0  0
   -5.7671   -2.7530   -1.8011 H   0  0  0  0  0
   -7.6336   -3.0150   -0.0492 H   0  0  0  0  0
   -9.4435   -1.0163   -0.5536 H   0  0  0  0  0
   -8.7383   -0.5494    1.0062 H   0  0  0  0  0
  -13.2646   -5.4813    1.8537 H   0  0  0  0  0
  -13.8883   -3.4371    6.3324 H   0  0  0  0  0
  -12.0524   -2.6518    4.8889 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2153585

>  <PubChem CID>
71458496

>  <Formula>
C22H17F4N5OS

>  <Molecular Weight>
475.466000

>  <IUPAC Name>
N-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC2=C(N=C1)N=C(C=C2)CCCC(=O)NCC3=NN=C(S3)C4=CC(=C(C=C4)F)C(F)(F)F

>  <Isomeric SMILES>
C1=CC2=C(N=C1)N=C(C=C2)CCCC(=O)NCC3=NN=C(S3)C4=CC(=C(C=C4)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H17F4N5OS/c23-17-9-7-14(11-16(17)22(24,25)26)21-31-30-19(33-21)12-28-18(32)5-1-4-15-8-6-13-3-2-10-27-20(13)29-15/h2-3,6-11H,1,4-5,12H2,(H,28,32)

>  <InChI Key>
ASHQEMABWAEAEY-UHFFFAOYSA-N

