
 CHEMBL3658294

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.0596    3.1034    1.0783 C   0  0  0  0  0
    0.2773    3.3371    1.4137 C   0  0  0  0  0
    1.0549    4.1546    0.6070 C   0  0  0  0  0
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   -1.6207    3.6889   -0.0621 C   0  0  0  0  0
   -2.9596    3.4891   -0.4723 N   0  0  0  0  0
   -3.9498    2.8371    0.2424 C   0  0  0  0  0
   -3.8513    2.4499    1.4037 O   0  0  0  0  0
   -5.2453    2.5904   -0.4515 C   0  0  0  0  0
   -6.2810    2.0330    0.2947 C   0  0  0  0  0
   -7.4876    1.6706   -0.2102 N   0  0  0  0  0
   -7.6801    1.8624   -1.5330 C   0  0  0  0  0
   -6.7248    2.4494   -2.3533 C   0  0  0  0  0
   -5.4883    2.8108   -1.8085 C   0  0  0  0  0
   -9.2073    1.2799   -2.2390 S   0  0  0  0  0
   -9.5253   -0.1365   -1.1359 C   0  0  0  0  0
   -8.3474   -1.0992   -1.0823 C   0  0  0  0  0
   -7.6165   -1.3471   -2.0404 O   0  0  0  0  0
   -8.0774   -1.7968    0.2060 C   0  0  0  0  0
   -9.1130   -2.1600    1.0743 C   0  0  0  0  0
   -8.8303   -2.8242    2.2797 C   0  0  0  0  0
   -7.4927   -3.1145    2.6021 C   0  0  0  0  0
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   -6.7511   -2.1078    0.5333 C   0  0  0  0  0
   -5.0044   -3.0734    2.0796 C   0  0  0  0  0
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    2.3343    4.3814    0.9310 F   0  0  0  0  0
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    0.7093    2.8817    2.2990 H   0  0  0  0  0
    1.1496    5.3715   -1.1542 H   0  0  0  0  0
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   -4.7402    3.2179   -2.4788 H   0  0  0  0  0
  -10.3964   -0.6827   -1.5098 H   0  0  0  0  0
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  -10.1497   -1.9494    0.8171 H   0  0  0  0  0
   -7.2690   -3.6277    3.5400 H   0  0  0  0  0
   -5.9483   -1.8296   -0.1514 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
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  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3658294

>  <PubChem CID>
91937286

>  <Formula>
C22H13F7N2O2S

>  <Molecular Weight>
502.407000

>  <IUPAC Name>
6-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C22H13F7N2O2S/c23-16-2-4-17(5-3-16)31-20(33)12-1-6-19(30-10-12)34-11-18(32)13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h1-10H,11H2,(H,31,33)

>  <InChI Key>
BKGSVINMDWCMEL-UHFFFAOYSA-N

