
 CHEMBL2153596

 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.3147    1.1462    5.9522 C   0  0  0  0  0
   -8.0712    1.6856    4.9239 C   0  0  0  0  0
   -7.7354    1.3923    3.5941 C   0  0  0  0  0
   -6.6312    0.5585    3.3343 C   0  0  0  0  0
   -5.9126    0.0405    4.3322 N   0  0  0  0  0
   -6.2542    0.3340    5.6053 C   0  0  0  0  0
   -6.2771    0.2618    2.0819 N   0  0  0  0  0
   -6.9883    0.7636    1.0431 C   0  0  0  0  0
   -8.0936    1.5813    1.2204 C   0  0  0  0  0
   -8.4693    1.9042    2.5163 C   0  0  0  0  0
   -6.5344    0.3679   -0.3390 C   0  0  0  0  0
   -7.2110   -0.9052   -0.8603 C   0  0  0  0  0
   -6.7947   -2.1676   -0.0908 C   0  0  0  0  0
   -7.4621   -3.4391   -0.6163 C   0  0  0  0  0
   -6.9793   -3.8283   -1.9608 C   0  0  0  0  0
   -7.5249   -3.6198   -3.1395 N   0  0  0  0  0
   -6.6801   -4.1991   -4.0636 N   0  0  0  0  0
   -5.6783   -4.7208   -3.3841 C   0  0  0  0  0
   -5.8011   -4.5218   -2.0327 O   0  0  0  0  0
   -4.5110   -5.4574   -3.8542 C   0  0  0  0  0
   -3.5057   -5.9005   -2.9789 C   0  0  0  0  0
   -2.3777   -6.6120   -3.4445 C   0  0  0  0  0
   -2.2713   -6.8763   -4.8142 C   0  0  0  0  0
   -3.2647   -6.4426   -5.6959 C   0  0  0  0  0
   -4.3739   -5.7391   -5.2192 C   0  0  0  0  0
   -0.9327   -7.7355   -5.4829 Cl  0  0  0  0  0
   -1.3207   -7.0662   -2.4728 C   0  0  0  0  0
   -1.1553   -8.4170   -2.4572 F   0  0  0  0  0
   -0.0970   -6.5278   -2.7264 F   0  0  0  0  0
   -1.6039   -6.7243   -1.1819 F   0  0  0  0  0
   -7.5436    1.3511    6.9915 H   0  0  0  0  0
   -8.9153    2.3294    5.1578 H   0  0  0  0  0
   -5.6243   -0.1209    6.3652 H   0  0  0  0  0
   -8.6514    1.9652    0.3720 H   0  0  0  0  0
   -9.3287    2.5490    2.6822 H   0  0  0  0  0
   -5.4454    0.2370   -0.3364 H   0  0  0  0  0
   -6.7381    1.1947   -1.0314 H   0  0  0  0  0
   -6.9371   -1.0193   -1.9161 H   0  0  0  0  0
   -8.3017   -0.7939   -0.8239 H   0  0  0  0  0
   -7.0786   -2.0608    0.9621 H   0  0  0  0  0
   -5.7031   -2.2743   -0.1197 H   0  0  0  0  0
   -8.5502   -3.3085   -0.6410 H   0  0  0  0  0
   -7.2610   -4.2605    0.0820 H   0  0  0  0  0
   -3.5937   -5.6898   -1.9118 H   0  0  0  0  0
   -3.1835   -6.6481   -6.7616 H   0  0  0  0  0
   -5.1359   -5.4108   -5.9264 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 33  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 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
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 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153596

>  <PubChem CID>
71451318

>  <Formula>
C21H16ClF3N4O

>  <Molecular Weight>
432.831000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H16ClF3N4O/c22-17-10-8-14(12-16(17)21(23,24)25)20-29-28-18(30-20)6-2-1-5-15-9-7-13-4-3-11-26-19(13)27-15/h3-4,7-12H,1-2,5-6H2

>  <InChI Key>
IEIRGUKKLCLATB-UHFFFAOYSA-N

