
 CHEMBL2153591

 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.3922   -2.6103    6.3836 C   0  0  0  0  0
   -5.2209   -2.0361    5.9165 C   0  0  0  0  0
   -5.2341   -1.3382    4.7006 C   0  0  0  0  0
   -6.4405   -1.2333    3.9816 C   0  0  0  0  0
   -7.5636   -1.7939    4.4389 N   0  0  0  0  0
   -7.5275   -2.4622    5.6129 C   0  0  0  0  0
   -6.4893   -0.5748    2.8216 N   0  0  0  0  0
   -5.3644   -0.0064    2.3222 C   0  0  0  0  0
   -4.1402   -0.0738    2.9691 C   0  0  0  0  0
   -4.0766   -0.7458    4.1804 C   0  0  0  0  0
   -5.4916    0.6815    0.9873 C   0  0  0  0  0
   -5.2704   -0.2629   -0.2001 C   0  0  0  0  0
   -6.2540   -1.4359   -0.3096 C   0  0  0  0  0
   -7.7127   -1.0001   -0.4510 C   0  0  0  0  0
   -8.6119   -2.1705   -0.5660 C   0  0  0  0  0
   -8.9869   -2.8446   -1.6320 N   0  0  0  0  0
   -9.8432   -3.8305   -1.1810 N   0  0  0  0  0
   -9.9268   -3.6868    0.1276 C   0  0  0  0  0
   -9.1649   -2.6469    0.5893 O   0  0  0  0  0
  -10.7020   -4.4340    1.1093 C   0  0  0  0  0
  -10.6287   -4.1513    2.4816 C   0  0  0  0  0
  -11.3979   -4.8711    3.4031 C   0  0  0  0  0
  -12.2570   -5.8921    2.9726 C   0  0  0  0  0
  -12.3263   -6.1819    1.6022 C   0  0  0  0  0
  -11.5571   -5.4609    0.6833 C   0  0  0  0  0
  -13.1010   -6.6716    3.9514 C   0  0  0  0  0
  -14.4343   -6.5545    3.6990 F   0  0  0  0  0
  -12.8317   -8.0065    3.9244 F   0  0  0  0  0
  -12.9320   -6.2846    5.2471 F   0  0  0  0  0
   -6.4196   -3.1573    7.3192 H   0  0  0  0  0
   -4.3061   -2.1334    6.4951 H   0  0  0  0  0
   -8.4756   -2.8903    5.9268 H   0  0  0  0  0
   -3.2527    0.3831    2.5438 H   0  0  0  0  0
   -3.1296   -0.8105    4.7094 H   0  0  0  0  0
   -4.7630    1.5004    0.9331 H   0  0  0  0  0
   -6.4749    1.1609    0.9205 H   0  0  0  0  0
   -4.2536   -0.6730   -0.1508 H   0  0  0  0  0
   -5.3218    0.3262   -1.1243 H   0  0  0  0  0
   -6.1402   -2.1034    0.5532 H   0  0  0  0  0
   -5.9717   -2.0354   -1.1855 H   0  0  0  0  0
   -7.8264   -0.3714   -1.3417 H   0  0  0  0  0
   -8.0277   -0.3971    0.4066 H   0  0  0  0  0
   -9.9715   -3.3621    2.8487 H   0  0  0  0  0
  -11.3229   -4.6233    4.4610 H   0  0  0  0  0
  -12.9854   -6.9708    1.2414 H   0  0  0  0  0
  -11.6331   -5.7024   -0.3767 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  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 32  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 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  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 43  1  0  0  0
 22 23  2  0  0  0
 22 44  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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 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153591

>  <PubChem CID>
71451316

>  <Formula>
C21H17F3N4O

>  <Molecular Weight>
398.389000

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

>  <XlogP>
4.8

>  <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)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

>  <InChI Std. ID>
InChI=1S/C21H17F3N4O/c22-21(23,24)16-10-7-15(8-11-16)20-28-27-18(29-20)6-2-1-5-17-12-9-14-4-3-13-25-19(14)26-17/h3-4,7-13H,1-2,5-6H2

>  <InChI Key>
LDCXSUWPCFSDPG-UHFFFAOYSA-N

