
 CHEMBL2153595

 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.5624    2.0067   -6.3715 C   0  0  0  0  0
   -2.1033    0.7417   -6.2040 C   0  0  0  0  0
   -2.6198    0.3728   -4.9536 C   0  0  0  0  0
   -2.5776    1.2978   -3.8930 C   0  0  0  0  0
   -2.0599    2.5161   -4.0683 N   0  0  0  0  0
   -1.5655    2.8510   -5.2799 C   0  0  0  0  0
   -3.0520    0.9777   -2.6874 N   0  0  0  0  0
   -3.5701   -0.2554   -2.4721 C   0  0  0  0  0
   -3.6598   -1.2134   -3.4704 C   0  0  0  0  0
   -3.1749   -0.8936   -4.7299 C   0  0  0  0  0
   -4.0824   -0.5404   -1.0831 C   0  0  0  0  0
   -5.5581   -0.1637   -0.9468 C   0  0  0  0  0
   -6.0600   -0.3779    0.4865 C   0  0  0  0  0
   -7.5524   -0.0824    0.6559 C   0  0  0  0  0
   -7.8806    1.3357    0.3883 C   0  0  0  0  0
   -7.8894    2.3710    1.1988 N   0  0  0  0  0
   -8.2299    3.4631    0.4238 N   0  0  0  0  0
   -8.3966    3.0157   -0.8051 C   0  0  0  0  0
   -8.2075    1.6617   -0.8992 O   0  0  0  0  0
   -8.7825    3.7159   -2.0218 C   0  0  0  0  0
   -9.1319    5.0699   -1.9653 C   0  0  0  0  0
   -9.5671    5.7388   -3.1132 C   0  0  0  0  0
   -9.6722    5.0683   -4.3410 C   0  0  0  0  0
   -9.2668    3.7339   -4.4143 C   0  0  0  0  0
   -8.8336    3.0641   -3.2634 C   0  0  0  0  0
  -10.1502    5.7847   -5.4039 O   0  0  0  0  0
  -10.8246    5.0550   -6.4154 C   0  0  0  0  0
  -11.5818    5.9076   -7.1399 F   0  0  0  0  0
   -9.9340    4.4690   -7.2448 F   0  0  0  0  0
  -11.6387    4.1094   -5.8962 F   0  0  0  0  0
  -10.0074    7.4049   -2.9650 Cl  0  0  0  0  0
   -1.1503    2.3252   -7.3219 H   0  0  0  0  0
   -2.1181    0.0485   -7.0409 H   0  0  0  0  0
   -1.1561    3.8554   -5.3463 H   0  0  0  0  0
   -4.0914   -2.1895   -3.2756 H   0  0  0  0  0
   -3.2262   -1.6292   -5.5281 H   0  0  0  0  0
   -3.4840    0.0320   -0.3632 H   0  0  0  0  0
   -3.9315   -1.5994   -0.8407 H   0  0  0  0  0
   -6.1628   -0.7588   -1.6424 H   0  0  0  0  0
   -5.6849    0.8865   -1.2347 H   0  0  0  0  0
   -5.4780    0.2485    1.1746 H   0  0  0  0  0
   -5.8809   -1.4211    0.7764 H   0  0  0  0  0
   -7.8498   -0.3260    1.6827 H   0  0  0  0  0
   -8.1396   -0.7323   -0.0037 H   0  0  0  0  0
   -9.0782    5.6047   -1.0182 H   0  0  0  0  0
   -9.2765    3.1799   -5.3495 H   0  0  0  0  0
   -8.5405    2.0180   -3.3496 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  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 34  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 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  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 45  1  0  0  0
 22 23  2  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153595

>  <PubChem CID>
71449523

>  <Formula>
C21H16ClF3N4O2

>  <Molecular Weight>
448.830000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C21H16ClF3N4O2/c22-16-12-14(8-10-17(16)31-21(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>
SCIJCWVEPLKBGV-UHFFFAOYSA-N

