
 CHEMBL2153594

 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.3258   -7.2807   -5.7663 C   0  0  0  0  0
   -4.0819   -7.5851   -4.6456 C   0  0  0  0  0
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   -3.0566   -5.0225   -4.9637 N   0  0  0  0  0
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   -3.9721   -4.3392   -2.9756 N   0  0  0  0  0
   -4.6861   -4.6006   -1.8538 C   0  0  0  0  0
   -5.2609   -5.8375   -1.6020 C   0  0  0  0  0
   -5.0711   -6.8492   -2.5311 C   0  0  0  0  0
   -4.8422   -3.4694   -0.8705 C   0  0  0  0  0
   -6.1020   -2.6454   -1.1430 C   0  0  0  0  0
   -6.2505   -1.5207   -0.1115 C   0  0  0  0  0
   -7.4565   -0.6173   -0.3722 C   0  0  0  0  0
   -8.7461   -1.3330   -0.2377 C   0  0  0  0  0
   -9.2364   -2.0075    0.7798 N   0  0  0  0  0
  -10.4650   -2.4865    0.3698 N   0  0  0  0  0
  -10.6388   -2.0664   -0.8673 C   0  0  0  0  0
   -9.5797   -1.3237   -1.3219 O   0  0  0  0  0
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  -15.1167   -4.1085   -1.7355 C   0  0  0  0  0
  -16.2881   -3.4199   -1.7199 F   0  0  0  0  0
  -15.3161   -5.2216   -2.4895 F   0  0  0  0  0
  -14.9398   -4.5579   -0.4614 F   0  0  0  0  0
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   -4.8604   -3.8715    0.1500 H   0  0  0  0  0
   -6.9821   -3.2994   -1.1147 H   0  0  0  0  0
   -6.0572   -2.2182   -2.1529 H   0  0  0  0  0
   -5.3464   -0.8993   -0.1283 H   0  0  0  0  0
   -6.3186   -1.9538    0.8945 H   0  0  0  0  0
   -7.3734   -0.1681   -1.3689 H   0  0  0  0  0
   -7.4438    0.2090    0.3482 H   0  0  0  0  0
  -12.8643   -3.4682   -0.3795 H   0  0  0  0  0
  -12.8011   -1.5035   -4.9332 H   0  0  0  0  0
  -10.9148   -1.1311   -3.4239 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
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M  END

>  <Chemical Name>
CHEMBL2153594

>  <PubChem CID>
71456642

>  <Formula>
C22H16F6N4O

>  <Molecular Weight>
466.387000

>  <IUPAC Name>
2-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC2=C(N=C1)N=C(C=C2)CCCCC3=NN=C(O3)C4=CC(=C(C=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C1=CC2=C(N=C1)N=C(C=C2)CCCCC3=NN=C(O3)C4=CC(=C(C=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H16F6N4O/c23-21(24,25)16-10-8-14(12-17(16)22(26,27)28)20-32-31-18(33-20)6-2-1-5-15-9-7-13-4-3-11-29-19(13)30-15/h3-4,7-12H,1-2,5-6H2

>  <InChI Key>
DESKZLMQYXSDGI-UHFFFAOYSA-N

